diff --git a/tests/files/gaussian/bad_file.out b/tests/files/gaussian/bad_file.out deleted file mode 100644 index 62f14897..00000000 --- a/tests/files/gaussian/bad_file.out +++ /dev/null @@ -1,101 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/bad_file/new/Gau-1220.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/bad_file/new/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 1221. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 25-Mar-2024 - ****************************************** - %chk=Checkpoint.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - Bad file opened by FileIO: Unit=2 NFiles= 0 MaxFFi= 10000. - FileIO: IOper= 9 IFilNo(1)= 2 Len= 0 IPos= 0 Q= 83421640 - - - dumping /fiocom/, unit = 1 NFiles = 1 SizExt = 524288 WInBlk = 1048576 - defal = F LstWrd = 2097152 FType=2 FMxFil=10000 - - Number 0 - Base 1048576 - End 2097152 - End1 2097152 - Wr Pntr 1048576 - Rd Pntr 1048576 - Length 1048576 - Int.Num 1 - Bad file opened by FileIO: Unit=2 NFiles= 0 MaxFFi= 10000. - FileIO: IOper= 9 IFilNo(1)= 2 Len= 0 IPos= 0 Q= 83421640 - Error termination in NtrErr: - NtrErr Called from FileIO. diff --git a/tests/files/gaussian/bad_file.out.gz b/tests/files/gaussian/bad_file.out.gz new file mode 100644 index 00000000..5a3b2318 Binary files /dev/null and b/tests/files/gaussian/bad_file.out.gz differ diff --git a/tests/files/gaussian/coord_inputs.out b/tests/files/gaussian/coord_inputs.out deleted file mode 100644 index de84ad27..00000000 --- a/tests/files/gaussian/coord_inputs.out +++ /dev/null @@ -1,164 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/coord_inputs/Gau-23163.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/coord_inputs/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 23164. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------- - #P PBE1PBE/6-31+G* opt=(z-matrix) scf=(maxcycle=100) - ---------------------------------------------------- - 1/10=7,18=40,26=3,38=1/1,3; - 2/12=2,17=6,18=5,29=3,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=100,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/29=1/1,2,3,16; - 1/10=7,18=40,26=3/3(2); - 2/29=3/2; - 99//99; - 2/29=3/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=40,26=3/3(-5); - 2/29=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 22:54:02 2024, MaxMem= 6442450944 cpu: 5.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu Mar 14 22:54:02 2024, MaxMem= 6442450944 cpu: 3.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - Z-matrix optimization but no Z-matrix variables. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l103.exe at Thu Mar 14 22:54:02 2024. - Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.4 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/coord_inputs.out.gz b/tests/files/gaussian/coord_inputs.out.gz new file mode 100644 index 00000000..495714c4 Binary files /dev/null and b/tests/files/gaussian/coord_inputs.out.gz differ diff --git a/tests/files/gaussian/coords_dict_geom.out b/tests/files/gaussian/coords_dict_geom.out deleted file mode 100644 index fce1d834..00000000 --- a/tests/files/gaussian/coords_dict_geom.out +++ /dev/null @@ -1,134 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/coords/dict/Gau-30657.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/coords/dict/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 30658. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------------------------- - #P PBE1PBE/6-31+G* opt scf=(maxcycle=100) geom=(connectivity, modredun - dant) - ---------------------------------------------------------------------- - 1/18=120,19=15,26=3,38=1,57=2/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=100,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 23:04:42 2024, MaxMem= 6442450944 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - End of file reading connectivity. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l101.exe at Thu Mar 14 23:04:43 2024. - Job cpu time: 0 days 0 hours 0 minutes 13.5 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.5 seconds. - File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/coords_dict_geom.out.gz b/tests/files/gaussian/coords_dict_geom.out.gz new file mode 100644 index 00000000..28b7b1ca Binary files /dev/null and b/tests/files/gaussian/coords_dict_geom.out.gz differ diff --git a/tests/files/gaussian/coords_string_geom.out b/tests/files/gaussian/coords_string_geom.out deleted file mode 100644 index 3614a58c..00000000 --- a/tests/files/gaussian/coords_string_geom.out +++ /dev/null @@ -1,133 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/coords/string/Gau-1927.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/coords/string/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 1929. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ----------------------------------------------------------- - #P PBE1PBE/6-31+G* opt scf=(maxcycle=100) geom=connectivity - ----------------------------------------------------------- - 1/18=20,19=15,26=3,38=1,57=2/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=100,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 23:07:54 2024, MaxMem= 6442450944 cpu: 3.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - End of file reading connectivity. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l101.exe at Thu Mar 14 23:07:54 2024. - Job cpu time: 0 days 0 hours 0 minutes 14.2 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.6 seconds. - File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/coords_string_geom.out.gz b/tests/files/gaussian/coords_string_geom.out.gz new file mode 100644 index 00000000..a3984454 Binary files /dev/null and b/tests/files/gaussian/coords_string_geom.out.gz differ diff --git a/tests/files/gaussian/found_coords.out b/tests/files/gaussian/found_coords.out deleted file mode 100644 index b1efc6df..00000000 --- a/tests/files/gaussian/found_coords.out +++ /dev/null @@ -1,114 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/found_coords/Gau-7201.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/found_coords/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 7202. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------- - #P PBE1PBE/6-31+G* opt scf=(maxcycle=100) geom=check - ---------------------------------------------------- - 1/18=20,19=15,26=3,29=2,38=1/1,3; - 2/9=110,12=2,40=1/2; - 3/5=1,6=6,7=11,11=2,14=-4,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=100,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,14=-2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 23:17:17 2024, MaxMem= 6442450944 cpu: 4.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Atom specifications unexpectedly found in input stream. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l101.exe at Thu Mar 14 23:17:17 2024. - Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.6 seconds. - File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/found_coords.out.gz b/tests/files/gaussian/found_coords.out.gz new file mode 100644 index 00000000..218e0e9f Binary files /dev/null and b/tests/files/gaussian/found_coords.out.gz differ diff --git a/tests/files/gaussian/insufficient_memory.out b/tests/files/gaussian/insufficient_memory.out deleted file mode 100644 index 43f60d20..00000000 --- a/tests/files/gaussian/insufficient_memory.out +++ /dev/null @@ -1,113 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/memory/1MB/formbx/Optimization/Gau-4244.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/memory/1MB/formbx/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 4245. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %Mem=1MB - %NProcShared=24 - Will use up to 24 processors via shared memory. - ---------------------------------------------------------------------- - #P B3LYP/6-31+G* Opt=(MaxCycles=100) SCF SCRF=(PCM, Solvent=TetraHydro - Furan) - ---------------------------------------------------------------------- - 1/6=100,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; - 4//1; - 5/5=2,38=5,53=20/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=100,18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5,53=20/2; - 7//1,2,3,16; - 1/6=100,18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 18 01:20:38 2024, MaxMem= 131072 cpu: 5.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - Out-of-memory error in routine RdGeom-1 (IEnd= 11300074 MxCore= 131072) - Use %mem=11MW to provide the minimum amount of memory required to complete this step. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l101.exe at Mon Mar 18 01:20:38 2024. - Job cpu time: 0 days 0 hours 0 minutes 6.2 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.3 seconds. - File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/insufficient_memory.out.gz b/tests/files/gaussian/insufficient_memory.out.gz new file mode 100644 index 00000000..e827bd92 Binary files /dev/null and b/tests/files/gaussian/insufficient_memory.out.gz differ diff --git a/tests/files/gaussian/linear_bend.out b/tests/files/gaussian/linear_bend.out deleted file mode 100644 index 3e535aee..00000000 --- a/tests/files/gaussian/linear_bend.out +++ /dev/null @@ -1,61668 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/torsion/formbx/Optimization/Gau-18259.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/torsion/formbx/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 18260. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=100GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------------------------- - #P B3LYP/6-31+G* Opt=(MaxCycles=100) SCF SCRF=(PCM, Solvent=TetraHydro - Furan) - ---------------------------------------------------------------------- - 1/6=100,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; - 4//1; - 5/5=2,38=5,53=20/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=100,18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5,53=20/2; - 7//1,2,3,16; - 1/6=100,18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 18 17:56:22 2024, MaxMem= 13421772800 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - ------- - H24 O12 - ------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -0.53594 2.41248 0. - H 0.43406 2.41248 0. - H -0.85927 1.62336 -0.46223 - O -0.47704 0.51529 0. - H 0.49296 0.51529 0. - H -0.80037 -0.33185 0.34455 - O 1.94142 1.47371 -0.11556 - H 2.91142 1.47371 -0.11556 - H 1.61809 0.65087 -0.51466 - O 1.50641 -2.73919 -0.03332 - H 2.47641 -2.73919 -0.03332 - H 1.18308 -2.95364 0.85571 - O -2.48141 -1.41241 -0.08968 - H -1.51141 -1.41241 -0.08968 - H -2.80474 -1.79691 0.74009 - O 0.26751 -1.37573 -0.08968 - H 1.23751 -1.37573 -0.08968 - H -0.05582 -1.96346 -0.79034 - O 2.07923 3.19398 0.02479 - H 3.04923 3.19398 0.02479 - H 1.7559 3.50111 -0.83662 - O -2.72961 0.74461 0.02479 - H -1.75961 0.74461 0.02479 - H -3.05294 0.98494 -0.85759 - O -2.26019 4.16869 -0.05662 - H -1.29019 4.16869 -0.05662 - H -2.58352 4.98544 -0.46805 - O -2.76245 3.16994 -0.05662 - H -1.79245 3.16994 -0.05662 - H -3.08578 2.46798 0.52957 - O 0.68788 4.88518 -0.05662 - H 1.65788 4.88518 -0.05662 - H 0.36455 5.61377 -0.60936 - O -1.16831 -3.66931 -0.05662 - H -0.19831 -3.66931 -0.05662 - H -1.49164 -3.99811 -0.90999 - - Add virtual bond connecting atoms H9 and H5 Dist= 2.35D+00. - Add virtual bond connecting atoms O4 and H3 Dist= 2.38D+00. - Add virtual bond connecting atoms H23 and H3 Dist= 2.55D+00. - Add virtual bond connecting atoms H23 and O4 Dist= 2.46D+00. - Add virtual bond connecting atoms H14 and H6 Dist= 2.58D+00. - Add virtual bond connecting atoms H17 and O10 Dist= 2.63D+00. - Add virtual bond connecting atoms H29 and O1 Dist= 2.77D+00. - Add virtual bond connecting atoms O16 and H6 Dist= 2.94D+00. - Add virtual bond connecting atoms H18 and H14 Dist= 3.23D+00. - Add virtual bond connecting atoms H32 and O19 Dist= 3.30D+00. - Add virtual bond connecting atoms H32 and H21 Dist= 3.01D+00. - Add virtual bond connecting atoms O19 and H2 Dist= 3.44D+00. - Add virtual bond connecting atoms O19 and O7 Dist= 3.27D+00. - Add virtual bond connecting atoms H20 and H8 Dist= 3.27D+00. - Add virtual bond connecting atoms H35 and O10 Dist= 3.67D+00. - Add virtual bond connecting atoms H35 and H12 Dist= 3.41D+00. - Add virtual bond connecting atoms H35 and H18 Dist= 3.52D+00. - Add atom 23 valence 3 ND= 2 dihedral 22 4 23 3 - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 36 NQM= 36 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 1 1 16 1 1 16 1 1 16 - AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 - NucSpn= 0 1 1 0 1 1 0 1 1 0 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 - AtZNuc= 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 - - Atom 11 12 13 14 15 16 17 18 19 20 - IAtWgt= 1 1 16 1 1 16 1 1 16 1 - AtmWgt= 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 - NucSpn= 1 1 0 1 1 0 1 1 0 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 - AtZNuc= 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 - - Atom 21 22 23 24 25 26 27 28 29 30 - IAtWgt= 1 16 1 1 16 1 1 16 1 1 - AtmWgt= 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 - NucSpn= 1 0 1 1 0 1 1 0 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 - AtZNuc= 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 - - Atom 31 32 33 34 35 36 - IAtWgt= 16 1 1 16 1 1 - AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 - NucSpn= 0 1 1 0 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 - AtZNuc= 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Mar 18 17:56:23 2024, MaxMem= 13421772800 cpu: 12.1 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 0.97 estimate D2E/DX2 ! - ! R2 R(1,3) 0.97 estimate D2E/DX2 ! - ! R3 R(1,29) 1.4683 estimate D2E/DX2 ! - ! R4 R(2,19) 1.8215 estimate D2E/DX2 ! - ! R5 R(3,4) 1.26 estimate D2E/DX2 ! - ! R6 R(3,23) 1.3491 estimate D2E/DX2 ! - ! R7 R(4,5) 0.97 estimate D2E/DX2 ! - ! R8 R(4,6) 0.97 estimate D2E/DX2 ! - ! R9 R(4,23) 1.3031 estimate D2E/DX2 ! - ! R10 R(5,9) 1.2447 estimate D2E/DX2 ! - ! R11 R(6,14) 1.3645 estimate D2E/DX2 ! - ! R12 R(6,16) 1.5552 estimate D2E/DX2 ! - ! R13 R(7,8) 0.97 estimate D2E/DX2 ! - ! R14 R(7,9) 0.97 estimate D2E/DX2 ! - ! R15 R(7,19) 1.7315 estimate D2E/DX2 ! - ! R16 R(8,20) 1.7315 estimate D2E/DX2 ! - ! R17 R(10,11) 0.97 estimate D2E/DX2 ! - ! R18 R(10,12) 0.97 estimate D2E/DX2 ! - ! R19 R(10,17) 1.3909 estimate D2E/DX2 ! - ! R20 R(10,35) 1.9421 estimate D2E/DX2 ! - ! R21 R(12,35) 1.8035 estimate D2E/DX2 ! - ! R22 R(13,14) 0.97 estimate D2E/DX2 ! - ! R23 R(13,15) 0.97 estimate D2E/DX2 ! - ! R24 R(14,18) 1.7068 estimate D2E/DX2 ! - ! R25 R(16,17) 0.97 estimate D2E/DX2 ! - ! R26 R(16,18) 0.97 estimate D2E/DX2 ! - ! R27 R(18,35) 1.8624 estimate D2E/DX2 ! - ! R28 R(19,20) 0.97 estimate D2E/DX2 ! - ! R29 R(19,21) 0.97 estimate D2E/DX2 ! - ! R30 R(19,32) 1.7448 estimate D2E/DX2 ! - ! R31 R(21,32) 1.5917 estimate D2E/DX2 ! - ! R32 R(22,23) 0.97 estimate D2E/DX2 ! - ! R33 R(22,24) 0.97 estimate D2E/DX2 ! - ! R34 R(25,26) 0.97 estimate D2E/DX2 ! - ! R35 R(25,27) 0.97 estimate D2E/DX2 ! - ! R36 R(25,28) 1.1179 estimate D2E/DX2 ! - ! R37 R(25,29) 1.1029 estimate D2E/DX2 ! - ! R38 R(28,29) 0.97 estimate D2E/DX2 ! - ! R39 R(28,30) 0.97 estimate D2E/DX2 ! - ! R40 R(31,32) 0.97 estimate D2E/DX2 ! - ! R41 R(31,33) 0.97 estimate D2E/DX2 ! - ! R42 R(34,35) 0.97 estimate D2E/DX2 ! - ! R43 R(34,36) 0.97 estimate D2E/DX2 ! - ! A1 A(2,1,3) 109.4709 estimate D2E/DX2 ! - ! A2 A(2,1,29) 148.8466 estimate D2E/DX2 ! - ! A3 A(3,1,29) 96.6645 estimate D2E/DX2 ! - ! A4 A(1,2,19) 154.5799 estimate D2E/DX2 ! - ! A5 A(1,3,4) 116.0721 estimate D2E/DX2 ! - ! A6 A(1,3,23) 125.4741 estimate D2E/DX2 ! - ! A7 A(3,4,5) 107.6595 estimate D2E/DX2 ! - ! A8 A(3,4,6) 142.8661 estimate D2E/DX2 ! - ! A9 A(5,4,6) 109.471 estimate D2E/DX2 ! - ! A10 A(6,4,23) 79.5639 estimate D2E/DX2 ! - ! A11 A(4,5,9) 154.6845 estimate D2E/DX2 ! - ! A12 A(4,6,14) 138.7889 estimate D2E/DX2 ! - ! A13 A(4,6,16) 104.96 estimate D2E/DX2 ! - ! A14 A(14,6,16) 74.7758 estimate D2E/DX2 ! - ! A15 A(8,7,9) 109.4711 estimate D2E/DX2 ! - ! A16 A(8,7,19) 85.4349 estimate D2E/DX2 ! - ! A17 A(9,7,19) 154.5131 estimate D2E/DX2 ! - ! A18 A(7,8,20) 94.5651 estimate D2E/DX2 ! - ! A19 A(5,9,7) 102.9202 estimate D2E/DX2 ! - ! A20 A(11,10,12) 109.471 estimate D2E/DX2 ! - ! A21 A(11,10,17) 101.1474 estimate D2E/DX2 ! - ! A22 A(11,10,35) 151.3749 estimate D2E/DX2 ! - ! A23 A(12,10,17) 100.919 estimate D2E/DX2 ! - ! A24 A(17,10,35) 107.4156 estimate D2E/DX2 ! - ! A25 A(14,13,15) 109.471 estimate D2E/DX2 ! - ! A26 A(6,14,13) 121.4071 estimate D2E/DX2 ! - ! A27 A(6,14,18) 86.6697 estimate D2E/DX2 ! - ! A28 A(13,14,18) 148.517 estimate D2E/DX2 ! - ! A29 A(6,16,17) 133.366 estimate D2E/DX2 ! - ! A30 A(6,16,18) 112.3029 estimate D2E/DX2 ! - ! A31 A(17,16,18) 109.4711 estimate D2E/DX2 ! - ! A32 A(10,17,16) 101.1474 estimate D2E/DX2 ! - ! A33 A(14,18,16) 78.0024 estimate D2E/DX2 ! - ! A34 A(14,18,35) 93.9416 estimate D2E/DX2 ! - ! A35 A(16,18,35) 107.2118 estimate D2E/DX2 ! - ! A36 A(2,19,7) 60.0497 estimate D2E/DX2 ! - ! A37 A(2,19,20) 154.5799 estimate D2E/DX2 ! - ! A38 A(2,19,21) 79.7875 estimate D2E/DX2 ! - ! A39 A(2,19,32) 101.3682 estimate D2E/DX2 ! - ! A40 A(7,19,20) 94.5651 estimate D2E/DX2 ! - ! A41 A(7,19,21) 102.4781 estimate D2E/DX2 ! - ! A42 A(7,19,32) 160.0522 estimate D2E/DX2 ! - ! A43 A(20,19,21) 109.471 estimate D2E/DX2 ! - ! A44 A(20,19,32) 103.9745 estimate D2E/DX2 ! - ! A45 A(8,20,19) 85.4349 estimate D2E/DX2 ! - ! A46 A(23,22,24) 109.4711 estimate D2E/DX2 ! - ! A47 A(3,23,22) 131.8649 estimate D2E/DX2 ! - ! A48 A(26,25,27) 109.471 estimate D2E/DX2 ! - ! A49 A(26,25,28) 116.6973 estimate D2E/DX2 ! - ! A50 A(26,25,29) 64.9051 estimate D2E/DX2 ! - ! A51 A(27,25,28) 127.0484 estimate D2E/DX2 ! - ! A52 A(27,25,29) 154.6759 estimate D2E/DX2 ! - ! A53 A(25,28,30) 142.7759 estimate D2E/DX2 ! - ! A54 A(29,28,30) 109.4709 estimate D2E/DX2 ! - ! A55 A(1,29,25) 146.1141 estimate D2E/DX2 ! - ! A56 A(1,29,28) 148.8466 estimate D2E/DX2 ! - ! A57 A(32,31,33) 109.4709 estimate D2E/DX2 ! - ! A58 A(19,32,31) 103.9745 estimate D2E/DX2 ! - ! A59 A(21,32,31) 93.5305 estimate D2E/DX2 ! - ! A60 A(35,34,36) 109.4711 estimate D2E/DX2 ! - ! A61 A(10,35,18) 59.9274 estimate D2E/DX2 ! - ! A62 A(10,35,34) 151.3749 estimate D2E/DX2 ! - ! A63 A(12,35,18) 77.1283 estimate D2E/DX2 ! - ! A64 A(12,35,34) 139.9899 estimate D2E/DX2 ! - ! A65 A(18,35,34) 94.3879 estimate D2E/DX2 ! - ! A66 L(5,4,23,6,-1) 189.0349 estimate D2E/DX2 ! - ! A67 L(4,23,22,13,-1) 169.8195 estimate D2E/DX2 ! - ! A68 L(5,4,23,6,-2) 175.1049 estimate D2E/DX2 ! - ! A69 L(4,23,22,13,-2) 180.56 estimate D2E/DX2 ! - ! D1 D(3,1,2,19) 151.4571 estimate D2E/DX2 ! - ! D2 D(29,1,2,19) 6.0918 estimate D2E/DX2 ! - ! D3 D(2,1,3,4) 57.9135 estimate D2E/DX2 ! - ! D4 D(2,1,3,23) 128.1162 estimate D2E/DX2 ! - ! D5 D(29,1,3,4) -139.3053 estimate D2E/DX2 ! - ! D6 D(29,1,3,23) -69.1026 estimate D2E/DX2 ! - ! D7 D(2,1,29,25) -6.9543 estimate D2E/DX2 ! - ! D8 D(2,1,29,28) 180.0 estimate D2E/DX2 ! - ! D9 D(3,1,29,25) -154.3057 estimate D2E/DX2 ! - ! D10 D(3,1,29,28) 32.6486 estimate D2E/DX2 ! - ! D11 D(1,2,19,7) -176.7238 estimate D2E/DX2 ! - ! D12 D(1,2,19,20) 180.0 estimate D2E/DX2 ! - ! D13 D(1,2,19,21) -65.7965 estimate D2E/DX2 ! - ! D14 D(1,2,19,32) -4.5262 estimate D2E/DX2 ! - ! D15 D(1,3,4,5) -56.9608 estimate D2E/DX2 ! - ! D16 D(1,3,4,6) 123.8369 estimate D2E/DX2 ! - ! D17 D(1,3,23,22) 84.8943 estimate D2E/DX2 ! - ! D18 D(3,4,5,9) -52.5981 estimate D2E/DX2 ! - ! D19 D(6,4,5,9) 126.8911 estimate D2E/DX2 ! - ! D20 D(3,4,6,14) 63.3928 estimate D2E/DX2 ! - ! D21 D(3,4,6,16) 147.2241 estimate D2E/DX2 ! - ! D22 D(5,4,6,14) -115.801 estimate D2E/DX2 ! - ! D23 D(5,4,6,16) -31.9697 estimate D2E/DX2 ! - ! D24 D(23,4,6,14) 69.0941 estimate D2E/DX2 ! - ! D25 D(23,4,6,16) 152.9254 estimate D2E/DX2 ! - ! D26 D(6,4,22,24) -124.4423 estimate D2E/DX2 ! - ! D27 D(22,4,23,3) -149.1226 estimate D2E/DX2 ! - ! D28 D(4,5,9,7) 108.35 estimate D2E/DX2 ! - ! D29 D(4,6,14,13) -84.0079 estimate D2E/DX2 ! - ! D30 D(4,6,14,18) 80.8654 estimate D2E/DX2 ! - ! D31 D(16,6,14,13) -179.4778 estimate D2E/DX2 ! - ! D32 D(16,6,14,18) -14.6045 estimate D2E/DX2 ! - ! D33 D(4,6,16,17) 43.3664 estimate D2E/DX2 ! - ! D34 D(4,6,16,18) -108.6429 estimate D2E/DX2 ! - ! D35 D(14,6,16,17) -179.3869 estimate D2E/DX2 ! - ! D36 D(14,6,16,18) 28.6038 estimate D2E/DX2 ! - ! D37 D(9,7,8,20) 158.7895 estimate D2E/DX2 ! - ! D38 D(19,7,8,20) 0.0 estimate D2E/DX2 ! - ! D39 D(8,7,9,5) 154.5021 estimate D2E/DX2 ! - ! D40 D(19,7,9,5) -82.4399 estimate D2E/DX2 ! - ! D41 D(8,7,19,2) -178.5898 estimate D2E/DX2 ! - ! D42 D(8,7,19,20) 0.0 estimate D2E/DX2 ! - ! D43 D(8,7,19,21) 111.1094 estimate D2E/DX2 ! - ! D44 D(8,7,19,32) 158.4485 estimate D2E/DX2 ! - ! D45 D(9,7,19,2) 53.8488 estimate D2E/DX2 ! - ! D46 D(9,7,19,20) -127.5613 estimate D2E/DX2 ! - ! D47 D(9,7,19,21) -16.452 estimate D2E/DX2 ! - ! D48 D(9,7,19,32) 30.8871 estimate D2E/DX2 ! - ! D49 D(7,8,20,19) 0.0 estimate D2E/DX2 ! - ! D50 D(11,10,17,16) 180.0 estimate D2E/DX2 ! - ! D51 D(12,10,17,16) -67.4173 estimate D2E/DX2 ! - ! D52 D(35,10,17,16) 1.9079 estimate D2E/DX2 ! - ! D53 D(11,10,35,18) -151.2097 estimate D2E/DX2 ! - ! D54 D(11,10,35,34) 180.0 estimate D2E/DX2 ! - ! D55 D(17,10,35,18) 24.8806 estimate D2E/DX2 ! - ! D56 D(17,10,35,34) -3.9097 estimate D2E/DX2 ! - ! D57 D(15,13,14,6) -92.9691 estimate D2E/DX2 ! - ! D58 D(15,13,14,18) 116.9538 estimate D2E/DX2 ! - ! D59 D(6,14,18,16) 23.5023 estimate D2E/DX2 ! - ! D60 D(6,14,18,35) 130.2757 estimate D2E/DX2 ! - ! D61 D(13,14,18,16) 178.2587 estimate D2E/DX2 ! - ! D62 D(13,14,18,35) -74.9679 estimate D2E/DX2 ! - ! D63 D(6,16,17,10) 155.0468 estimate D2E/DX2 ! - ! D64 D(18,16,17,10) -52.3763 estimate D2E/DX2 ! - ! D65 D(6,16,18,14) -22.1808 estimate D2E/DX2 ! - ! D66 D(6,16,18,35) -112.6241 estimate D2E/DX2 ! - ! D67 D(17,16,18,14) 179.0355 estimate D2E/DX2 ! - ! D68 D(17,16,18,35) 88.5922 estimate D2E/DX2 ! - ! D69 D(14,18,35,10) -136.232 estimate D2E/DX2 ! - ! D70 D(14,18,35,12) -110.006 estimate D2E/DX2 ! - ! D71 D(14,18,35,34) 30.3883 estimate D2E/DX2 ! - ! D72 D(16,18,35,10) -57.5811 estimate D2E/DX2 ! - ! D73 D(16,18,35,12) -31.3551 estimate D2E/DX2 ! - ! D74 D(16,18,35,34) 109.0391 estimate D2E/DX2 ! - ! D75 D(2,19,20,8) 2.8473 estimate D2E/DX2 ! - ! D76 D(7,19,20,8) 0.0 estimate D2E/DX2 ! - ! D77 D(21,19,20,8) -104.9591 estimate D2E/DX2 ! - ! D78 D(32,19,20,8) -172.5799 estimate D2E/DX2 ! - ! D79 D(2,19,32,31) 2.0005 estimate D2E/DX2 ! - ! D80 D(7,19,32,31) 22.169 estimate D2E/DX2 ! - ! D81 D(20,19,32,31) 180.0 estimate D2E/DX2 ! - ! D82 D(24,22,23,3) 45.7681 estimate D2E/DX2 ! - ! D83 D(26,25,28,30) 87.4102 estimate D2E/DX2 ! - ! D84 D(27,25,28,30) -124.6924 estimate D2E/DX2 ! - ! D85 D(26,25,29,1) 3.9661 estimate D2E/DX2 ! - ! D86 D(27,25,29,1) 86.545 estimate D2E/DX2 ! - ! D87 D(30,28,29,1) 35.5896 estimate D2E/DX2 ! - ! D88 D(33,31,32,19) -145.5704 estimate D2E/DX2 ! - ! D89 D(33,31,32,21) -113.4108 estimate D2E/DX2 ! - ! D90 D(36,34,35,10) 112.5065 estimate D2E/DX2 ! - ! D91 D(36,34,35,12) 162.9593 estimate D2E/DX2 ! - ! D92 D(36,34,35,18) 87.798 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 216. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:56:23 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.535940 2.412480 0.000000 - 2 1 0 0.434060 2.412480 0.000000 - 3 1 0 -0.859270 1.623360 -0.462230 - 4 8 0 -0.477040 0.515290 0.000000 - 5 1 0 0.492960 0.515290 0.000000 - 6 1 0 -0.800370 -0.331850 0.344550 - 7 8 0 1.941420 1.473710 -0.115560 - 8 1 0 2.911420 1.473710 -0.115560 - 9 1 0 1.618090 0.650870 -0.514660 - 10 8 0 1.506410 -2.739190 -0.033320 - 11 1 0 2.476410 -2.739190 -0.033320 - 12 1 0 1.183080 -2.953640 0.855710 - 13 8 0 -2.481410 -1.412410 -0.089680 - 14 1 0 -1.511410 -1.412410 -0.089680 - 15 1 0 -2.804740 -1.796910 0.740090 - 16 8 0 0.267510 -1.375730 -0.089680 - 17 1 0 1.237510 -1.375730 -0.089680 - 18 1 0 -0.055820 -1.963460 -0.790340 - 19 8 0 2.079230 3.193980 0.024790 - 20 1 0 3.049230 3.193980 0.024790 - 21 1 0 1.755900 3.501110 -0.836620 - 22 8 0 -2.729610 0.744610 0.024790 - 23 1 0 -1.759610 0.744610 0.024790 - 24 1 0 -3.052940 0.984940 -0.857590 - 25 8 0 -2.260190 4.168690 -0.056620 - 26 1 0 -1.290190 4.168690 -0.056620 - 27 1 0 -2.583520 4.985440 -0.468050 - 28 8 0 -2.762450 3.169940 -0.056620 - 29 1 0 -1.792450 3.169940 -0.056620 - 30 1 0 -3.085780 2.467980 0.529570 - 31 8 0 0.687880 4.885180 -0.056620 - 32 1 0 1.657880 4.885180 -0.056620 - 33 1 0 0.364550 5.613770 -0.609360 - 34 8 0 -1.168310 -3.669310 -0.056620 - 35 1 0 -0.198310 -3.669310 -0.056620 - 36 1 0 -1.491640 -3.998110 -0.909990 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.970000 0.000000 - 3 H 0.970005 1.584004 0.000000 - 4 O 1.898104 2.104622 1.259990 0.000000 - 5 H 2.158232 1.898104 1.808315 0.970000 0.000000 - 6 H 2.778486 3.028841 2.115942 0.970002 1.584002 - 7 O 2.651784 1.779544 2.826029 2.604011 1.740678 - 8 H 3.574764 2.651784 3.789549 3.523292 2.604011 - 9 H 2.829839 2.184049 2.661916 2.161672 1.244658 - 10 O 5.541842 5.262200 4.981189 3.811407 3.408787 - 11 H 5.967836 5.541842 5.508409 4.394954 3.811407 - 12 H 5.699343 5.485300 5.182382 3.939761 3.638953 - 13 O 4.292165 4.810176 3.462085 2.782367 3.545553 - 14 H 3.948337 4.292165 3.127296 2.189518 2.782367 - 15 H 4.838817 5.362511 4.114447 3.363360 4.094976 - 16 O 3.873514 3.792930 3.225363 2.034294 1.906522 - 17 H 4.183743 3.873514 3.678290 2.554150 2.034294 - 18 H 4.472584 4.473642 3.690321 2.635577 2.658947 - 19 O 2.729555 1.821522 3.367316 3.702771 3.113237 - 20 H 3.669441 2.729555 4.240331 4.428383 3.702771 - 21 H 2.671625 1.905862 3.241177 3.821135 3.348144 - 22 O 2.755829 3.576480 2.123102 2.264348 3.230814 - 23 H 2.068761 2.755829 1.349075 1.303145 2.264348 - 24 H 3.018049 3.864259 2.318637 2.755230 3.678239 - 25 O 2.461812 3.216592 2.933565 4.065730 4.574972 - 26 H 1.912164 2.461812 2.613220 3.743227 4.065730 - 27 H 3.321412 3.993117 3.778446 4.963725 5.446654 - 28 O 2.352509 3.285518 2.485664 3.503351 4.200960 - 29 H 1.468254 2.352509 1.851284 2.963221 3.503351 - 30 H 2.604843 3.559887 2.579612 3.301358 4.111061 - 31 O 2.759563 2.486338 3.632859 4.522851 4.374601 - 32 H 3.306100 2.759563 4.140052 4.863849 4.522851 - 33 H 3.380896 3.259511 4.176452 5.203277 5.136371 - 34 O 6.114840 6.289592 5.317178 4.241690 4.502655 - 35 H 6.091418 6.114840 5.349182 4.194255 4.241690 - 36 H 6.545006 6.755151 5.674619 4.714687 5.013731 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.314990 0.000000 - 8 H 4.153208 0.970000 0.000000 - 9 H 2.748259 0.969994 1.583998 0.000000 - 10 O 3.355489 4.236098 4.441772 3.425882 0.000000 - 11 H 4.083547 4.247529 4.236098 3.530001 0.970000 - 12 H 3.327032 4.595636 4.850974 3.880675 0.970003 - 13 O 2.045009 5.281267 6.116615 4.609082 4.203121 - 14 H 1.364457 4.500266 5.281267 3.772466 3.297083 - 15 H 2.514031 5.827103 6.641052 5.208402 4.480186 - 16 O 1.555188 3.304838 3.887189 2.472202 1.843115 - 17 H 2.330493 2.935212 3.304838 2.105364 1.390865 - 18 H 2.122376 4.032175 4.590640 3.116520 1.901420 - 19 O 4.563532 1.731479 1.916133 2.640277 5.961041 - 20 H 5.230023 2.050919 1.731479 2.967588 6.130757 - 21 H 4.756181 2.159791 2.442438 2.871675 6.296736 - 22 O 2.232259 4.729673 5.689684 4.382042 5.484898 - 23 H 1.476873 3.774773 4.729673 3.421791 4.775681 - 24 H 2.872829 5.072784 6.030182 4.695501 5.944429 - 25 O 4.748355 4.991985 5.831976 5.256036 7.868076 - 26 H 4.544857 4.208289 4.991985 4.587260 7.452538 - 27 H 5.666879 5.738604 6.530763 6.036903 8.751367 - 28 O 4.034009 5.000706 5.922286 5.073918 7.289823 - 29 H 3.661652 4.101519 5.000706 4.264657 6.767632 - 30 H 3.618892 5.165027 6.113197 5.149631 6.965606 - 31 O 5.439966 3.634964 4.072558 4.359412 7.668217 - 32 H 5.781119 3.423740 3.634964 4.259198 7.625910 - 33 H 6.133301 4.457629 4.885743 5.119639 8.450302 - 34 O 3.381561 6.010370 6.564931 5.161180 2.831924 - 35 H 3.414975 5.570689 6.010370 4.708828 1.942096 - 36 H 3.936139 6.508290 7.068159 5.607113 3.367749 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.584003 0.000000 - 13 O 5.132592 4.086274 0.000000 - 14 H 4.203121 3.244908 0.970000 0.000000 - 15 H 5.420018 4.153806 0.970000 1.584002 0.000000 - 16 O 2.596428 2.054709 2.749165 1.779298 3.210083 - 17 H 1.843115 1.840251 3.719101 2.749165 4.147975 - 18 H 2.754455 2.285784 2.584196 1.706846 3.150637 - 19 O 5.946733 6.267914 6.483160 5.841629 7.019530 - 20 H 5.961041 6.478131 7.198605 6.483160 7.725905 - 21 H 6.332912 6.697455 6.531110 5.947765 7.166203 - 22 O 6.264414 5.447626 2.174268 2.479889 2.641330 - 23 H 5.484898 4.798636 2.277462 2.174268 2.839591 - 24 H 6.717312 6.032551 2.581399 2.951828 3.217588 - 25 O 8.375842 7.963419 5.585580 5.631203 6.043150 - 26 H 7.868076 7.594537 5.706906 5.585580 6.206206 - 27 H 9.244555 8.886428 6.409842 6.498082 6.892664 - 28 O 7.897089 7.341511 4.591079 4.750171 5.030520 - 29 H 7.289823 6.869087 4.633971 4.591079 5.131187 - 30 H 7.639988 6.908219 3.975696 4.233148 4.279321 - 31 O 7.831373 7.907254 7.050187 6.670653 7.581785 - 32 H 7.668217 7.906003 7.536210 7.050187 8.074655 - 33 H 8.635028 8.730231 7.598471 7.290850 8.172123 - 34 O 3.761602 2.621748 2.611307 2.283070 2.611232 - 35 H 2.831924 1.803543 3.210488 2.611307 3.306676 - 36 H 4.254274 3.370867 2.887628 2.712774 3.048324 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.970000 0.000000 - 18 H 0.969997 1.583999 0.000000 - 19 O 4.917081 4.647994 5.641105 0.000000 - 20 H 5.351011 4.917081 6.074945 0.970000 0.000000 - 21 H 5.153328 4.960868 5.757256 0.969999 1.584001 - 22 O 3.673101 4.499665 3.891945 5.396699 6.276496 - 23 H 2.935670 3.673101 3.301663 4.553691 5.396699 - 24 H 4.145822 4.956855 4.204796 5.656644 6.549422 - 25 O 6.093517 6.555577 6.557504 4.448287 5.398762 - 26 H 5.759177 6.093517 6.298038 3.508515 4.448287 - 27 H 6.981119 7.430203 7.401375 5.019308 5.931281 - 28 O 5.463046 6.055071 5.849443 4.842424 5.812300 - 29 H 4.990756 5.463046 5.468640 3.872610 4.842424 - 30 H 5.138300 5.817939 5.528153 5.240153 6.198405 - 31 O 6.275093 6.285076 6.927864 2.191493 2.905643 - 32 H 6.413518 6.275093 7.097815 1.744798 2.191493 - 33 H 7.009465 7.062948 7.591039 3.032764 3.669474 - 34 O 2.706138 3.324090 2.164695 7.593279 8.055993 - 35 H 2.340639 2.706138 1.862410 7.231775 7.593279 - 36 H 3.262575 3.872731 2.493130 8.084002 8.556838 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.334803 0.000000 - 23 H 4.549630 0.970000 0.000000 - 24 H 5.427384 0.969998 1.584000 0.000000 - 25 O 4.145243 3.457066 3.461435 3.377317 0.000000 - 26 H 3.214456 3.715223 3.457066 3.726272 0.970000 - 27 H 4.601048 4.271870 4.348144 4.046739 0.969999 - 28 O 4.597125 2.426918 2.625746 2.345242 1.117930 - 29 H 3.648131 2.601369 2.426918 2.646623 1.102852 - 30 H 5.135728 1.830755 2.232383 2.030935 1.979301 - 31 O 1.914345 5.369375 4.810525 5.463255 3.033888 - 32 H 1.591747 6.033325 5.369375 6.168083 3.983043 - 33 H 2.539849 5.803851 5.350039 5.759073 3.046808 - 34 O 7.782951 4.682625 4.454094 5.084823 7.913687 - 35 H 7.472768 5.088890 4.682625 5.518379 8.104665 - 36 H 8.172527 4.989968 4.841386 5.222183 8.247153 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.584001 0.000000 - 28 O 1.779059 1.870115 0.000000 - 29 H 1.117930 2.022648 0.970000 0.000000 - 30 H 2.541688 2.754109 0.970005 1.584004 0.000000 - 31 O 2.103834 3.298694 3.853158 3.015640 4.519622 - 32 H 3.033888 4.262488 4.741452 3.853158 5.356191 - 33 H 2.265379 3.017596 4.006988 3.306127 4.806031 - 34 O 7.838948 8.779339 7.022580 6.867670 6.456519 - 35 H 7.913687 8.986835 7.304119 7.022580 6.807895 - 36 H 8.213735 9.060446 7.329675 7.224934 6.813511 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.970000 0.000000 - 33 H 0.970004 1.584004 0.000000 - 34 O 8.753556 9.009254 9.425007 0.000000 - 35 H 8.600269 8.753556 9.316539 0.970000 0.000000 - 36 H 9.186479 9.463644 9.794083 0.969996 1.583999 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.486357 -0.108620 -0.067541 - 2 1 0 1.487721 0.861370 -0.071798 - 3 1 0 0.698438 -0.428798 0.398913 - 4 8 0 -0.410736 -0.047023 -0.061038 - 5 1 0 -0.409372 0.922967 -0.065295 - 6 1 0 -1.259555 -0.370655 -0.401145 - 7 8 0 0.551491 2.370555 0.040491 - 8 1 0 0.552855 3.340545 0.036234 - 9 1 0 -0.270373 2.050148 0.443936 - 10 8 0 -3.662284 1.941181 -0.024826 - 11 1 0 -3.660919 2.911171 -0.029083 - 12 1 0 -3.880360 1.614262 -0.911658 - 13 8 0 -2.340921 -2.048237 0.044306 - 14 1 0 -2.339557 -1.078247 0.040049 - 15 1 0 -2.728835 -2.374654 -0.782662 - 16 8 0 -2.300375 0.700602 0.032111 - 17 1 0 -2.299011 1.670592 0.027855 - 18 1 0 -2.886054 0.381183 0.736274 - 19 8 0 2.271441 2.505302 -0.106592 - 20 1 0 2.272805 3.475292 -0.110849 - 21 1 0 2.581189 2.185314 0.755129 - 22 8 0 -0.184675 -2.300004 -0.076760 - 23 1 0 -0.183310 -1.330014 -0.081017 - 24 1 0 0.058349 -2.619804 0.806168 - 25 8 0 3.240331 -1.835101 -0.009613 - 26 1 0 3.241695 -0.865112 -0.013870 - 27 1 0 4.058089 -2.157786 0.400319 - 28 8 0 2.240882 -2.335936 -0.003850 - 29 1 0 2.242246 -1.365946 -0.008107 - 30 1 0 1.536380 -2.660833 -0.586110 - 31 8 0 3.960962 1.111918 -0.025104 - 32 1 0 3.962327 2.081908 -0.029361 - 33 1 0 4.691065 0.789978 0.526450 - 34 8 0 -4.596076 -0.732086 0.013526 - 35 1 0 -4.594711 0.237904 0.009269 - 36 1 0 -4.922282 -1.051204 0.869473 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.7540996 0.3268386 0.2292157 - Leave Link 202 at Mon Mar 18 17:56:23 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 1077.9823907696 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2329 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.35D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 146 - GePol: Fraction of low-weight points (<1% of avg) = 6.27% - GePol: Cavity surface area = 287.804 Ang**2 - GePol: Cavity volume = 288.497 Ang**3 - Leave Link 301 at Mon Mar 18 17:56:23 2024, MaxMem= 13421772800 cpu: 2.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 8.63D-05 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 275 275 275 275 275 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:56:24 2024, MaxMem= 13421772800 cpu: 12.7 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:56:24 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -916.079441656572 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Mon Mar 18 17:56:25 2024, MaxMem= 13421772800 cpu: 24.9 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 16272723. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 350. - Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1629 110. - Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 767. - Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1260 150. - E= -914.927603521112 - DIIS: error= 4.61D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -914.927603521112 IErMin= 1 ErrMin= 4.61D-02 - ErrMax= 4.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 1.11D+00 - IDIUse=3 WtCom= 5.39D-01 WtEn= 4.61D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= -0.031 Goal= None Shift= 0.000 - GapD= -0.031 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. - Damping current iteration by 2.50D-01 - RMSDP=1.17D-01 MaxDP=1.26D+01 OVMax= 7.28D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.88D-02 CP: 1.23D+00 - E= -915.111127660037 Delta-E= -0.183524138925 Rises=F Damp=T - DIIS: error= 9.59D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -915.111127660037 IErMin= 2 ErrMin= 9.59D-03 - ErrMax= 9.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 1.11D+00 - IDIUse=3 WtCom= 9.04D-01 WtEn= 9.59D-02 - Coeff-Com: -0.253D+00 0.125D+01 - Coeff-En: 0.298D+00 0.702D+00 - Coeff: -0.200D+00 0.120D+01 - Gap= -0.023 Goal= None Shift= 0.000 - RMSDP=2.74D-02 MaxDP=2.93D+00 DE=-1.84D-01 OVMax= 8.62D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.56D-03 CP: 1.03D+00 8.46D-02 - E= -915.578778222985 Delta-E= -0.467650562948 Rises=F Damp=F - DIIS: error= 1.22D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -915.578778222985 IErMin= 2 ErrMin= 9.59D-03 - ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 1.06D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.000D+00 0.000D+00 0.100D+01 - Gap= -0.046 Goal= None Shift= 0.000 - RMSDP=4.33D-02 MaxDP=3.54D+00 DE=-4.68D-01 OVMax= 9.69D-01 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.82D-02 CP: 1.01D+00 1.18D+00 -6.42D-01 - E= -912.473742795927 Delta-E= 3.105035427059 Rises=F Damp=F - DIIS: error= 4.89D-02 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 3 EnMin= -915.578778222985 IErMin= 2 ErrMin= 9.59D-03 - ErrMax= 4.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D+00 BMatP= 1.06D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.000D+00 0.898D+00 0.102D+00 - Coeff: 0.000D+00 0.000D+00 0.898D+00 0.102D+00 - Gap= -0.108 Goal= None Shift= 0.000 - RMSDP=3.21D-02 MaxDP=2.36D+00 DE= 3.11D+00 OVMax= 7.05D-01 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.86D-02 CP: 9.88D-01 5.49D-01 -5.86D-02 3.44D-01 - E= -915.520414992793 Delta-E= -3.046672196866 Rises=F Damp=F - DIIS: error= 1.61D-02 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 3 EnMin= -915.578778222985 IErMin= 2 ErrMin= 9.59D-03 - ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-01 BMatP= 1.06D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.000D+00 0.539D+00 0.000D+00 0.461D+00 - Coeff: 0.000D+00 0.000D+00 0.539D+00 0.000D+00 0.461D+00 - Gap= 0.018 Goal= None Shift= 0.000 - RMSDP=1.69D-02 MaxDP=1.89D+00 DE=-3.05D+00 OVMax= 4.03D-01 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.18D-02 CP: 1.14D+00 7.94D-01 2.59D-02 5.12D-02 1.18D+00 - E= -915.815079912935 Delta-E= -0.294664920142 Rises=F Damp=F - DIIS: error= 4.01D-03 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -915.815079912935 IErMin= 6 ErrMin= 4.01D-03 - ErrMax= 4.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 1.06D-01 - IDIUse=3 WtCom= 9.60D-01 WtEn= 4.01D-02 - Coeff-Com: -0.756D-01 0.270D+00 0.254D+00-0.247D-01 0.163D+00 0.413D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.726D-01 0.260D+00 0.244D+00-0.237D-01 0.156D+00 0.436D+00 - Gap= 0.020 Goal= None Shift= 0.000 - RMSDP=3.17D-03 MaxDP=1.89D-01 DE=-2.95D-01 OVMax= 7.11D-02 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.06D-03 CP: 1.17D+00 8.06D-01 9.74D-02 8.88D-03 1.18D+00 - CP: 1.16D+00 - E= -915.830027923799 Delta-E= -0.014948010863 Rises=F Damp=F - DIIS: error= 1.43D-03 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -915.830027923799 IErMin= 7 ErrMin= 1.43D-03 - ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 1.86D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 - Coeff-Com: -0.315D-01 0.599D-01 0.200D-01-0.516D-03-0.407D-01 0.198D+00 - Coeff-Com: 0.795D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.311D-01 0.590D-01 0.197D-01-0.508D-03-0.401D-01 0.195D+00 - Coeff: 0.798D+00 - Gap= 0.028 Goal= None Shift= 0.000 - RMSDP=7.22D-03 MaxDP=9.03D-01 DE=-1.49D-02 OVMax= 5.58D-02 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.00D-03 CP: 1.22D+00 9.31D-01 -2.97D-02 -4.58D-02 1.36D+00 - CP: 1.47D+00 1.65D+00 - E= -915.833033393407 Delta-E= -0.003005469609 Rises=F Damp=F - DIIS: error= 4.95D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -915.833033393407 IErMin= 8 ErrMin= 4.95D-04 - ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 2.53D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 - Coeff-Com: -0.125D-01 0.186D-01-0.282D-03 0.181D-02-0.183D-01 0.572D-01 - Coeff-Com: 0.272D+00 0.682D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.125D-01 0.185D-01-0.281D-03 0.180D-02-0.182D-01 0.569D-01 - Coeff: 0.271D+00 0.683D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=3.03D-03 MaxDP=2.90D-01 DE=-3.01D-03 OVMax= 6.13D-02 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.69D-04 CP: 1.22D+00 9.71D-01 -1.36D-01 -3.86D-02 1.46D+00 - CP: 1.53D+00 1.86D+00 1.56D+00 - E= -915.833619757555 Delta-E= -0.000586364148 Rises=F Damp=F - DIIS: error= 3.73D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -915.833619757555 IErMin= 9 ErrMin= 3.73D-04 - ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 2.50D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 - Coeff-Com: -0.130D-02-0.159D-02-0.693D-02 0.817D-03-0.480D-02-0.438D-02 - Coeff-Com: -0.190D-01 0.443D+00 0.594D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.129D-02-0.158D-02-0.691D-02 0.814D-03-0.478D-02-0.436D-02 - Coeff: -0.189D-01 0.442D+00 0.595D+00 - Gap= 0.032 Goal= None Shift= 0.000 - RMSDP=1.77D-03 MaxDP=1.65D-01 DE=-5.86D-04 OVMax= 2.81D-02 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.95D-04 CP: 1.22D+00 9.89D-01 -1.89D-01 -4.02D-02 1.51D+00 - CP: 1.59D+00 2.02D+00 1.92D+00 1.49D+00 - E= -915.833856391092 Delta-E= -0.000236633536 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -915.833856391092 IErMin=10 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.47D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: 0.259D-02-0.420D-02-0.175D-02 0.222D-03-0.143D-02-0.208D-01 - Coeff-Com: -0.819D-01 0.518D-01 0.136D+00 0.919D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.259D-02-0.419D-02-0.175D-02 0.221D-03-0.143D-02-0.208D-01 - Coeff: -0.818D-01 0.517D-01 0.136D+00 0.919D+00 - Gap= 0.032 Goal= None Shift= 0.000 - RMSDP=1.20D-03 MaxDP=6.49D-02 DE=-2.37D-04 OVMax= 2.31D-02 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.00D-04 CP: 1.21D+00 9.88D-01 -2.24D-01 -3.78D-02 1.54D+00 - CP: 1.62D+00 2.14D+00 2.19D+00 1.98D+00 2.25D+00 - E= -915.833924450953 Delta-E= -0.000068059862 Rises=F Damp=F - DIIS: error= 6.59D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -915.833924450953 IErMin=11 ErrMin= 6.59D-05 - ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-06 BMatP= 1.83D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-02-0.154D-02-0.956D-05 0.297D-04-0.186D-02-0.135D-01 - Coeff-Com: -0.364D-01-0.236D-01-0.389D-01 0.401D+00 0.713D+00 - Coeff: 0.149D-02-0.154D-02-0.956D-05 0.297D-04-0.186D-02-0.135D-01 - Coeff: -0.364D-01-0.236D-01-0.389D-01 0.401D+00 0.713D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=4.08D-04 MaxDP=1.94D-02 DE=-6.81D-05 OVMax= 7.79D-03 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 2.06D-05 CP: 1.21D+00 9.85D-01 -2.34D-01 -3.63D-02 1.55D+00 - CP: 1.62D+00 2.18D+00 2.28D+00 2.16D+00 2.87D+00 - CP: 1.45D+00 - E= -915.833935323831 Delta-E= -0.000010872878 Rises=F Damp=F - DIIS: error= 2.98D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -915.833935323831 IErMin=12 ErrMin= 2.98D-05 - ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.908D-04 0.301D-03 0.686D-03-0.379D-04-0.104D-02-0.273D-02 - Coeff-Com: 0.988D-03-0.182D-02-0.443D-01-0.246D-01 0.307D+00 0.765D+00 - Coeff: 0.908D-04 0.301D-03 0.686D-03-0.379D-04-0.104D-02-0.273D-02 - Coeff: 0.988D-03-0.182D-02-0.443D-01-0.246D-01 0.307D+00 0.765D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=1.65D-04 MaxDP=1.44D-02 DE=-1.09D-05 OVMax= 2.72D-03 - - Cycle 13 Pass 1 IDiag 1: - RMSU= 3.21D-05 CP: 1.21D+00 9.82D-01 -2.36D-01 -3.49D-02 1.55D+00 - CP: 1.62D+00 2.18D+00 2.30D+00 2.24D+00 3.00D+00 - CP: 1.72D+00 1.66D+00 - E= -915.833936822325 Delta-E= -0.000001498494 Rises=F Damp=F - DIIS: error= 1.27D-05 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -915.833936822325 IErMin=13 ErrMin= 1.27D-05 - ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 1.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.594D-04 0.861D-04 0.209D-03-0.169D-04-0.242D-03 0.174D-03 - Coeff-Com: 0.244D-02 0.534D-02-0.124D-01-0.604D-01-0.287D-01 0.321D+00 - Coeff-Com: 0.772D+00 - Coeff: -0.594D-04 0.861D-04 0.209D-03-0.169D-04-0.242D-03 0.174D-03 - Coeff: 0.244D-02 0.534D-02-0.124D-01-0.604D-01-0.287D-01 0.321D+00 - Coeff: 0.772D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=6.59D-05 MaxDP=4.16D-03 DE=-1.50D-06 OVMax= 9.96D-04 - - Cycle 14 Pass 1 IDiag 1: - RMSU= 8.38D-06 CP: 1.21D+00 9.81D-01 -2.36D-01 -3.46D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.83D+00 2.03D+00 1.79D+00 - E= -915.833937083856 Delta-E= -0.000000261530 Rises=F Damp=F - DIIS: error= 4.14D-06 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -915.833937083856 IErMin=14 ErrMin= 4.14D-06 - ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 1.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.402D-04 0.641D-04 0.492D-04 0.128D-05-0.619D-04 0.207D-03 - Coeff-Com: 0.624D-03 0.354D-02-0.158D-02-0.255D-01-0.469D-01 0.916D-01 - Coeff-Com: 0.407D+00 0.571D+00 - Coeff: -0.402D-04 0.641D-04 0.492D-04 0.128D-05-0.619D-04 0.207D-03 - Coeff: 0.624D-03 0.354D-02-0.158D-02-0.255D-01-0.469D-01 0.916D-01 - Coeff: 0.407D+00 0.571D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=1.01D-05 MaxDP=1.41D-03 DE=-2.62D-07 OVMax= 8.14D-05 - - Cycle 15 Pass 1 IDiag 1: - RMSU= 1.56D-06 CP: 1.21D+00 9.80D-01 -2.36D-01 -3.45D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.85D+00 2.11D+00 1.89D+00 1.04D+00 - E= -915.833937095492 Delta-E= -0.000000011636 Rises=F Damp=F - DIIS: error= 1.58D-06 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -915.833937095492 IErMin=15 ErrMin= 1.58D-06 - ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.898D-05 0.648D-05-0.752D-05-0.658D-06 0.205D-04 0.950D-04 - Coeff-Com: -0.957D-04 0.138D-02 0.135D-02-0.284D-02-0.169D-01-0.839D-04 - Coeff-Com: 0.809D-01 0.268D+00 0.668D+00 - Coeff: -0.898D-05 0.648D-05-0.752D-05-0.658D-06 0.205D-04 0.950D-04 - Coeff: -0.957D-04 0.138D-02 0.135D-02-0.284D-02-0.169D-01-0.839D-04 - Coeff: 0.809D-01 0.268D+00 0.668D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=4.99D-06 MaxDP=5.83D-04 DE=-1.16D-08 OVMax= 7.72D-05 - - Cycle 16 Pass 1 IDiag 1: - RMSU= 7.81D-07 CP: 1.21D+00 9.80D-01 -2.36D-01 -3.45D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.85D+00 2.15D+00 1.90D+00 9.91D-01 1.30D+00 - E= -915.833937097211 Delta-E= -0.000000001719 Rises=F Damp=F - DIIS: error= 2.05D-07 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -915.833937097211 IErMin=16 ErrMin= 2.05D-07 - ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 1.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.282D-05 0.679D-05-0.270D-05-0.757D-06 0.106D-04 0.241D-04 - Coeff-Com: -0.688D-04 0.273D-03 0.563D-03 0.861D-03-0.275D-02-0.614D-02 - Coeff-Com: 0.321D-02 0.691D-01 0.244D+00 0.691D+00 - Coeff: -0.282D-05 0.679D-05-0.270D-05-0.757D-06 0.106D-04 0.241D-04 - Coeff: -0.688D-04 0.273D-03 0.563D-03 0.861D-03-0.275D-02-0.614D-02 - Coeff: 0.321D-02 0.691D-01 0.244D+00 0.691D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=1.72D-06 MaxDP=2.35D-04 DE=-1.72D-09 OVMax= 2.21D-05 - - Cycle 17 Pass 1 IDiag 1: - RMSU= 1.49D-07 CP: 1.21D+00 9.80D-01 -2.36D-01 -3.45D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.85D+00 2.16D+00 1.90D+00 9.77D-01 1.45D+00 - CP: 1.30D+00 - E= -915.833937097301 Delta-E= -0.000000000090 Rises=F Damp=F - DIIS: error= 1.48D-07 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -915.833937097301 IErMin=17 ErrMin= 1.48D-07 - ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 6.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.348D-07 0.460D-06-0.218D-05 0.519D-07 0.131D-05 0.260D-05 - Coeff-Com: 0.458D-06-0.130D-03 0.408D-04 0.821D-03 0.734D-03-0.408D-02 - Coeff-Com: -0.108D-01-0.789D-02 0.373D-02 0.396D+00 0.622D+00 - Coeff: -0.348D-07 0.460D-06-0.218D-05 0.519D-07 0.131D-05 0.260D-05 - Coeff: 0.458D-06-0.130D-03 0.408D-04 0.821D-03 0.734D-03-0.408D-02 - Coeff: -0.108D-01-0.789D-02 0.373D-02 0.396D+00 0.622D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=6.22D-07 MaxDP=6.90D-05 DE=-9.03D-11 OVMax= 6.24D-06 - - Cycle 18 Pass 1 IDiag 1: - RMSU= 7.10D-08 CP: 1.21D+00 9.80D-01 -2.36D-01 -3.45D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.85D+00 2.17D+00 1.91D+00 9.81D-01 1.53D+00 - CP: 1.45D+00 1.45D+00 - E= -915.833937097330 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 4.31D-08 at cycle 18 NSaved= 18. - NSaved=18 IEnMin=18 EnMin= -915.833937097330 IErMin=18 ErrMin= 4.31D-08 - ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 2.64D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.671D-07-0.590D-06-0.322D-07 0.365D-07-0.324D-06 0.110D-05 - Coeff-Com: 0.132D-04-0.776D-04-0.570D-04 0.190D-03 0.596D-03-0.487D-03 - Coeff-Com: -0.283D-02-0.972D-02-0.278D-01 0.326D-01 0.174D+00 0.834D+00 - Coeff: 0.671D-07-0.590D-06-0.322D-07 0.365D-07-0.324D-06 0.110D-05 - Coeff: 0.132D-04-0.776D-04-0.570D-04 0.190D-03 0.596D-03-0.487D-03 - Coeff: -0.283D-02-0.972D-02-0.278D-01 0.326D-01 0.174D+00 0.834D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=3.00D-07 MaxDP=4.04D-05 DE=-2.86D-11 OVMax= 3.53D-06 - - Cycle 19 Pass 1 IDiag 1: - RMSU= 2.08D-08 CP: 1.21D+00 9.80D-01 -2.36D-01 -3.45D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.85D+00 2.17D+00 1.91D+00 9.78D-01 1.56D+00 - CP: 1.52D+00 1.83D+00 1.48D+00 - E= -915.833937097336 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 1.21D-08 at cycle 19 NSaved= 19. - NSaved=19 IEnMin=19 EnMin= -915.833937097336 IErMin=19 ErrMin= 1.21D-08 - ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 2.49D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.894D-08-0.264D-06 0.210D-06 0.197D-07-0.415D-06 0.106D-05 - Coeff-Com: 0.884D-05-0.234D-04-0.333D-04-0.155D-04 0.171D-03 0.285D-03 - Coeff-Com: 0.202D-03-0.329D-02-0.124D-01-0.334D-01 0.430D-02 0.362D+00 - Coeff-Com: 0.682D+00 - Coeff: -0.894D-08-0.264D-06 0.210D-06 0.197D-07-0.415D-06 0.106D-05 - Coeff: 0.884D-05-0.234D-04-0.333D-04-0.155D-04 0.171D-03 0.285D-03 - Coeff: 0.202D-03-0.329D-02-0.124D-01-0.334D-01 0.430D-02 0.362D+00 - Coeff: 0.682D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=1.57D-05 DE=-5.68D-12 OVMax= 1.15D-06 - - Cycle 20 Pass 1 IDiag 1: - RMSU= 5.41D-09 CP: 1.21D+00 9.80D-01 -2.36D-01 -3.45D-02 1.55D+00 - CP: 1.62D+00 2.19D+00 2.31D+00 2.27D+00 3.00D+00 - CP: 1.85D+00 2.17D+00 1.91D+00 9.78D-01 1.57D+00 - CP: 1.54D+00 2.01D+00 1.71D+00 1.51D+00 - E= -915.833937097343 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.00D-08 at cycle 20 NSaved= 20. - NSaved=20 IEnMin=20 EnMin= -915.833937097343 IErMin=20 ErrMin= 1.00D-08 - ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 2.75D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-07-0.718D-07 0.543D-07 0.426D-08-0.121D-06 0.539D-06 - Coeff-Com: 0.139D-05 0.339D-05-0.302D-05-0.499D-04-0.812D-04 0.232D-03 - Coeff-Com: 0.786D-03 0.732D-03 0.105D-02-0.242D-01-0.431D-01-0.392D-01 - Coeff-Com: 0.386D+00 0.718D+00 - Coeff: 0.330D-07-0.718D-07 0.543D-07 0.426D-08-0.121D-06 0.539D-06 - Coeff: 0.139D-05 0.339D-05-0.302D-05-0.499D-04-0.812D-04 0.232D-03 - Coeff: 0.786D-03 0.732D-03 0.105D-02-0.242D-01-0.431D-01-0.392D-01 - Coeff: 0.386D+00 0.718D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=7.80D-08 MaxDP=9.05D-06 DE=-7.50D-12 OVMax= 6.00D-07 - - Cycle 21 Pass 1 IDiag 1: - Restarting incremental Fock formation. - E= -915.833937097346 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.22D-09 at cycle 21 NSaved= 20. - NSaved=20 IEnMin=20 EnMin= -915.833937097346 IErMin=20 ErrMin= 1.22D-09 - ErrMax= 1.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-15 BMatP= 6.64D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.77D-15 - Inversion failed. Reducing to 19 matrices. - Coeff-Com: 0.333D-07-0.101D-07-0.829D-08 0.121D-06-0.343D-07 0.272D-05 - Coeff-Com: 0.245D-05-0.108D-04-0.384D-04 0.327D-04 0.163D-03 0.449D-03 - Coeff-Com: 0.155D-02-0.230D-02-0.115D-01-0.391D-01 0.329D-01 0.156D+00 - Coeff-Com: 0.862D+00 - Coeff: 0.333D-07-0.101D-07-0.829D-08 0.121D-06-0.343D-07 0.272D-05 - Coeff: 0.245D-05-0.108D-04-0.384D-04 0.327D-04 0.163D-03 0.449D-03 - Coeff: 0.155D-02-0.230D-02-0.115D-01-0.391D-01 0.329D-01 0.156D+00 - Coeff: 0.862D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=3.09D-08 MaxDP=3.64D-06 DE=-2.73D-12 OVMax= 1.91D-07 - - Cycle 22 Pass 1 IDiag 1: - RMSU= 1.88D-08 CP: 1.00D+00 - E= -915.833937097345 Delta-E= 0.000000000001 Rises=F Damp=F - DIIS: error= 5.13D-10 at cycle 22 NSaved= 20. - NSaved=20 IEnMin=19 EnMin= -915.833937097346 IErMin=20 ErrMin= 5.13D-10 - ErrMax= 5.13D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-16 BMatP= 1.97D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.18D-15 - Inversion failed. Reducing to 19 matrices. - Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.23D-15 - Inversion failed. Reducing to 18 matrices. - Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.23D-15 - Inversion failed. Reducing to 17 matrices. - Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.25D-15 - Inversion failed. Reducing to 16 matrices. - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.54D-15 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: 0.528D-06 0.264D-06-0.147D-05-0.429D-05 0.106D-04 0.238D-04 - Coeff-Com: 0.551D-04 0.310D-03-0.754D-04-0.200D-02-0.757D-02-0.815D-02 - Coeff-Com: 0.601D-02 0.251D+00 0.761D+00 - Coeff: 0.528D-06 0.264D-06-0.147D-05-0.429D-05 0.106D-04 0.238D-04 - Coeff: 0.551D-04 0.310D-03-0.754D-04-0.200D-02-0.757D-02-0.815D-02 - Coeff: 0.601D-02 0.251D+00 0.761D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=1.20D-06 DE= 1.36D-12 OVMax= 6.41D-08 - - Cycle 23 Pass 1 IDiag 1: - RMSU= 2.24D-09 CP: 1.00D+00 1.26D+00 - E= -915.833937097341 Delta-E= 0.000000000004 Rises=F Damp=F - DIIS: error= 3.58D-10 at cycle 23 NSaved= 16. - NSaved=16 IEnMin=14 EnMin= -915.833937097346 IErMin=16 ErrMin= 3.58D-10 - ErrMax= 3.58D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-16 BMatP= 4.24D-16 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.79D-16 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: -0.930D-07 0.287D-06 0.173D-05 0.229D-05-0.232D-05-0.153D-04 - Coeff-Com: 0.147D-04 0.298D-03 0.342D-03 0.354D-03-0.940D-02-0.197D-01 - Coeff-Com: 0.744D-02 0.385D+00 0.635D+00 - Coeff: -0.930D-07 0.287D-06 0.173D-05 0.229D-05-0.232D-05-0.153D-04 - Coeff: 0.147D-04 0.298D-03 0.342D-03 0.354D-03-0.940D-02-0.197D-01 - Coeff: 0.744D-02 0.385D+00 0.635D+00 - Gap= 0.031 Goal= None Shift= 0.000 - RMSDP=5.34D-09 MaxDP=6.43D-07 DE= 3.64D-12 OVMax= 2.72D-08 - - Error on total polarization charges = 0.04994 - SCF Done: E(RB3LYP) = -915.833937097 A.U. after 23 cycles - NFock= 23 Conv=0.53D-08 -V/T= 2.0017 - KE= 9.142587019197D+02 PE=-4.317017996947D+03 EE= 1.408942967160D+03 - Leave Link 502 at Mon Mar 18 17:56:59 2024, MaxMem= 13421772800 cpu: 925.0 elap: 33.8 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.32655 -19.31526 -19.19815 -19.18510 -19.16807 - Alpha occ. eigenvalues -- -19.15877 -19.15005 -19.13930 -19.13856 -19.13507 - Alpha occ. eigenvalues -- -19.13333 -19.13319 -1.53855 -1.13499 -1.11047 - Alpha occ. eigenvalues -- -1.09293 -1.03171 -1.02867 -1.02549 -1.02128 - Alpha occ. eigenvalues -- -1.00852 -0.99525 -0.98399 -0.98297 -0.83816 - Alpha occ. eigenvalues -- -0.79854 -0.67541 -0.66233 -0.63820 -0.61181 - Alpha occ. eigenvalues -- -0.60430 -0.58964 -0.55945 -0.54865 -0.54524 - Alpha occ. eigenvalues -- -0.52270 -0.51420 -0.49351 -0.48258 -0.48149 - Alpha occ. eigenvalues -- -0.44167 -0.41447 -0.41151 -0.39902 -0.39816 - Alpha occ. eigenvalues -- -0.38481 -0.37767 -0.37231 -0.36117 -0.34847 - Alpha occ. eigenvalues -- -0.34654 -0.34274 -0.33823 -0.32346 -0.30856 - Alpha occ. eigenvalues -- -0.29472 -0.24547 -0.23289 -0.22992 -0.05569 - Alpha virt. eigenvalues -- -0.02471 0.00113 0.02740 0.03712 0.05003 - Alpha virt. eigenvalues -- 0.05092 0.07203 0.07307 0.08585 0.09151 - Alpha virt. eigenvalues -- 0.09370 0.09705 0.10843 0.11448 0.12464 - Alpha virt. eigenvalues -- 0.12831 0.13373 0.13666 0.14232 0.14760 - Alpha virt. eigenvalues -- 0.15004 0.16221 0.16664 0.17245 0.17629 - Alpha virt. eigenvalues -- 0.17981 0.18310 0.18615 0.19064 0.20119 - Alpha virt. eigenvalues -- 0.20289 0.20860 0.21417 0.22848 0.23124 - Alpha virt. eigenvalues -- 0.23966 0.24381 0.24738 0.25317 0.26163 - Alpha virt. eigenvalues -- 0.27127 0.27835 0.28478 0.29151 0.29832 - Alpha virt. eigenvalues -- 0.30573 0.30959 0.31371 0.32610 0.33303 - Alpha virt. eigenvalues -- 0.33763 0.34410 0.35438 0.35871 0.36474 - Alpha virt. eigenvalues -- 0.37586 0.38152 0.38692 0.40216 0.40827 - Alpha virt. eigenvalues -- 0.41935 0.42779 0.43901 0.44296 0.45032 - Alpha virt. eigenvalues -- 0.45983 0.46820 0.49915 0.53995 0.54513 - Alpha virt. eigenvalues -- 0.56331 0.59049 0.83484 0.87346 0.91457 - Alpha virt. eigenvalues -- 0.93038 0.93468 0.95726 0.95960 0.97279 - Alpha virt. eigenvalues -- 0.97799 0.98530 0.98999 0.99947 1.01218 - Alpha virt. eigenvalues -- 1.02004 1.02651 1.04149 1.05059 1.05240 - Alpha virt. eigenvalues -- 1.06264 1.06690 1.07499 1.08022 1.08682 - Alpha virt. eigenvalues -- 1.09084 1.10472 1.10717 1.11039 1.11710 - Alpha virt. eigenvalues -- 1.12133 1.13629 1.13985 1.14792 1.15479 - Alpha virt. eigenvalues -- 1.16065 1.16538 1.16837 1.17171 1.18875 - Alpha virt. eigenvalues -- 1.20014 1.20826 1.21805 1.21989 1.23236 - Alpha virt. eigenvalues -- 1.25397 1.25956 1.26435 1.27549 1.29128 - Alpha virt. eigenvalues -- 1.30049 1.31937 1.34138 1.35266 1.36012 - Alpha virt. eigenvalues -- 1.38588 1.39468 1.40405 1.41983 1.45312 - Alpha virt. eigenvalues -- 1.46718 1.49110 1.52648 1.56548 1.56912 - Alpha virt. eigenvalues -- 1.57498 1.59153 1.60650 1.63185 1.63286 - Alpha virt. eigenvalues -- 1.65186 1.65833 1.68609 1.69241 1.69916 - Alpha virt. eigenvalues -- 1.70950 1.72945 1.73353 1.73391 1.74163 - Alpha virt. eigenvalues -- 1.75591 1.76036 1.76650 1.77861 1.78792 - Alpha virt. eigenvalues -- 1.79409 1.80414 1.81141 1.82284 1.82898 - Alpha virt. eigenvalues -- 1.84628 1.87082 1.87812 1.89261 1.89614 - Alpha virt. eigenvalues -- 1.90843 1.92674 1.94005 1.94933 1.99291 - Alpha virt. eigenvalues -- 2.02845 2.08054 2.12384 2.15002 2.19858 - Alpha virt. eigenvalues -- 2.23078 2.26919 2.29349 2.32931 2.34214 - Alpha virt. eigenvalues -- 2.37432 2.38886 2.40943 2.49759 2.54613 - Alpha virt. eigenvalues -- 2.56512 2.57019 2.59548 2.62003 2.65589 - Alpha virt. eigenvalues -- 2.66115 2.70462 2.72199 2.72839 2.73519 - Alpha virt. eigenvalues -- 2.79160 2.80180 2.81471 2.82839 2.92383 - Alpha virt. eigenvalues -- 2.96603 2.97754 3.08442 3.21150 3.84631 - Alpha virt. eigenvalues -- 4.00930 4.02972 4.06102 4.14573 4.15609 - Alpha virt. eigenvalues -- 4.20174 4.27098 4.28506 4.35609 4.44453 - Alpha virt. eigenvalues -- 4.49070 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 10.361747 0.144523 0.139717 -1.090561 -0.012221 -0.071835 - 2 H 0.144523 0.193358 -0.002761 -0.019111 -0.007235 -0.000726 - 3 H 0.139717 -0.002761 0.314795 -0.003816 -0.003519 0.001106 - 4 O -1.090561 -0.019111 -0.003816 11.082171 0.065507 0.158429 - 5 H -0.012221 -0.007235 -0.003519 0.065507 0.339541 -0.002695 - 6 H -0.071835 -0.000726 0.001106 0.158429 -0.002695 0.356506 - 7 O -0.076076 0.055784 -0.001455 0.053935 0.021615 0.004161 - 8 H 0.003135 -0.000947 -0.000044 0.008262 -0.001259 0.000011 - 9 H -0.005800 -0.005198 0.001163 -0.016955 0.043697 -0.001371 - 10 O -0.012320 -0.000018 0.000050 -0.178536 -0.003906 -0.006170 - 11 H 0.000195 0.000000 -0.000000 0.005302 0.000035 -0.000038 - 12 H -0.000180 -0.000000 0.000000 -0.000155 0.000081 -0.000068 - 13 O 0.002844 0.000023 -0.004781 -0.077635 0.001548 0.109888 - 14 H 0.001844 0.000005 0.000075 -0.022131 -0.000192 0.012356 - 15 H 0.000525 0.000000 0.000007 -0.000899 -0.000006 -0.003544 - 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28 O -0.154049 0.002603 0.000583 -0.000380 0.000002 0.000001 - 29 H -0.017476 0.000302 0.000155 -0.000001 0.000000 0.000000 - 30 H 0.003913 -0.000004 0.000006 0.000028 -0.000000 -0.000000 - 31 O 9.217997 0.149793 0.190516 0.000002 -0.000000 -0.000000 - 32 H 0.149793 0.288109 -0.006048 -0.000000 0.000000 0.000000 - 33 H 0.190516 -0.006048 0.292582 -0.000000 -0.000000 0.000000 - 34 O 0.000002 -0.000000 -0.000000 8.818019 0.178822 0.225784 - 35 H -0.000000 0.000000 -0.000000 0.178822 0.299389 -0.017395 - 36 H -0.000000 0.000000 0.000000 0.225784 -0.017395 0.261921 - Mulliken charges: - 1 - 1 O -1.226003 - 2 H 0.668752 - 3 H 0.521311 - 4 O -1.130377 - 5 H 0.485140 - 6 H 0.508768 - 7 O -0.927597 - 8 H 0.523013 - 9 H 0.387300 - 10 O -1.080087 - 11 H 0.550476 - 12 H 0.537293 - 13 O -1.038643 - 14 H 0.516442 - 15 H 0.527965 - 16 O -1.096007 - 17 H 0.579590 - 18 H 0.509703 - 19 O -1.147910 - 20 H 0.546923 - 21 H 0.516137 - 22 O -1.087553 - 23 H 0.591329 - 24 H 0.549254 - 25 O -0.293588 - 26 H 0.597962 - 27 H 0.551066 - 28 O -1.590372 - 29 H 0.516588 - 30 H 0.591860 - 31 O -1.139132 - 32 H 0.513696 - 33 H 0.512090 - 34 O -1.093041 - 35 H 0.516072 - 36 H 0.531579 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.035940 - 4 O -0.136469 - 7 O -0.017285 - 10 O 0.007683 - 13 O 0.005764 - 16 O -0.006714 - 19 O -0.084851 - 22 O 0.053031 - 25 O 0.855440 - 28 O -0.481924 - 31 O -0.113345 - 34 O -0.045390 - Electronic spatial extent (au): = 4652.9167 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -17.8962 Y= 11.5863 Z= 1.2805 Tot= 21.3577 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -137.9924 YY= -63.0279 ZZ= -82.7805 - XY= 7.6768 XZ= 0.1110 YZ= 4.5760 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -43.3921 YY= 31.5723 ZZ= 11.8198 - XY= 7.6768 XZ= 0.1110 YZ= 4.5760 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -467.8271 YYY= 137.4938 ZZZ= -4.7163 XYY= -59.0886 - XXY= 175.0461 XXZ= 14.6899 XZZ= -42.2133 YZZ= 0.1851 - YYZ= -6.0610 XYZ= 31.1910 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -5562.0670 YYYY= -1299.1654 ZZZZ= -107.1128 XXXY= 499.5922 - XXXZ= -112.9212 YYYX= 144.5407 YYYZ= 31.3608 ZZZX= -21.6375 - ZZZY= 7.6019 XXYY= -1017.1018 XXZZ= -672.5251 YYZZ= -285.5430 - XXYZ= 26.7306 YYXZ= 13.0091 ZZXY= 29.9326 - N-N= 1.077982390770D+03 E-N=-4.317017996956D+03 KE= 9.142587019197D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Mar 18 17:56:59 2024, MaxMem= 13421772800 cpu: 7.7 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 205 - Leave Link 701 at Mon Mar 18 17:57:01 2024, MaxMem= 13421772800 cpu: 32.9 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:57:01 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:57:04 2024, MaxMem= 13421772800 cpu: 83.9 elap: 3.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-7.04088976D+00 4.55838184D+00 5.03784953D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.022188145 0.157412665 0.000592702 - 2 1 -0.000181872 0.014161222 0.004381011 - 3 1 0.014251399 0.026254436 -0.014554245 - 4 8 0.002648389 -0.091015551 0.022393666 - 5 1 -0.025768967 -0.007436541 0.016664438 - 6 1 0.028324549 0.004692286 0.000384480 - 7 8 -0.024023945 -0.166596760 -0.014126233 - 8 1 0.000164893 -0.020292185 -0.003980084 - 9 1 0.034769582 -0.037186662 -0.022085477 - 10 8 0.128644310 -0.135804036 0.004971827 - 11 1 0.012791137 -0.023855341 0.006083793 - 12 1 0.015245222 0.001753832 0.006454409 - 13 8 -0.009932939 -0.033632330 -0.009454155 - 14 1 -0.019674483 -0.026583061 0.005425130 - 15 1 0.009114471 -0.003023198 -0.002236865 - 16 8 -0.094068626 0.036926609 -0.013993176 - 17 1 -0.012334294 0.009278533 -0.006814839 - 18 1 0.015126588 0.004243834 -0.001700092 - 19 8 0.057518990 0.175697255 0.029716481 - 20 1 0.002366870 0.011827432 -0.004884471 - 21 1 0.009497373 -0.003543663 -0.007116282 - 22 8 -0.064798621 0.063546482 0.012200815 - 23 1 -0.031887404 0.002882251 0.000395705 - 24 1 0.001726453 -0.008777560 -0.001544697 - 25 8 0.124681760 0.585857492 0.084604391 - 26 1 0.101891734 0.043929329 -0.004571271 - 27 1 -0.048211888 0.128073700 -0.057949608 - 28 8 -0.303145289 -0.474507716 -0.074576500 - 29 1 0.145647548 -0.229892571 -0.007361852 - 30 1 -0.016248702 -0.033487981 0.053955174 - 31 8 -0.032099091 0.030494774 -0.004956310 - 32 1 0.007337309 0.012473959 0.008840855 - 33 1 -0.006891636 0.010791250 -0.000914879 - 34 8 -0.001048731 -0.008925414 0.005624049 - 35 1 -0.004397379 -0.014019015 -0.010228696 - 36 1 0.005153432 -0.001717756 0.000360806 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.585857492 RMS 0.094670577 - Leave Link 716 at Mon Mar 18 17:57:04 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.486387201 RMS 0.057512502 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .57513D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00230 0.00279 0.00447 0.00452 0.00459 - Eigenvalues --- 0.00477 0.00544 0.00641 0.00722 0.00826 - Eigenvalues --- 0.00963 0.00965 0.01048 0.01052 0.01185 - Eigenvalues --- 0.01248 0.01250 0.01357 0.01425 0.01425 - Eigenvalues --- 0.01425 0.01425 0.01443 0.01818 0.02177 - Eigenvalues --- 0.02924 0.02960 0.03884 0.03944 0.04339 - Eigenvalues --- 0.04654 0.04976 0.04988 0.05336 0.05914 - Eigenvalues --- 0.06160 0.06220 0.06257 0.06371 0.06586 - Eigenvalues --- 0.06949 0.07187 0.08017 0.08612 0.09243 - Eigenvalues --- 0.09410 0.09845 0.10055 0.10135 0.10943 - Eigenvalues --- 0.11622 0.12022 0.12196 0.12324 0.12843 - Eigenvalues --- 0.13063 0.14098 0.14271 0.14318 0.14871 - Eigenvalues --- 0.15629 0.15759 0.15925 0.15978 0.15980 - Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16120 - Eigenvalues --- 0.17101 0.17482 0.18458 0.20866 0.21393 - Eigenvalues --- 0.24895 0.29463 0.37239 0.43367 0.45003 - Eigenvalues --- 0.45619 0.48231 0.49172 0.50184 0.50400 - Eigenvalues --- 0.53361 0.53369 0.53374 0.53376 0.53376 - Eigenvalues --- 0.53377 0.53377 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53377 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53378 1.30415 - RFO step: Lambda=-6.00243117D-01 EMin= 2.30000000D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.396 - Iteration 1 RMS(Cart)= 0.07929939 RMS(Int)= 0.00056153 - Iteration 2 RMS(Cart)= 0.00099921 RMS(Int)= 0.00014774 - Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00014774 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014774 - ITry= 1 IFail=0 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83303 0.01737 0.00000 0.00589 0.00585 1.83888 - R2 1.83304 0.15374 0.00000 0.05446 0.05440 1.88745 - R3 2.77460 0.00659 0.00000 0.00361 0.00361 2.77821 - R4 3.44218 0.01612 0.00000 0.01005 0.01000 3.45217 - R5 2.38104 0.17583 0.00000 0.08848 0.08856 2.46960 - R6 2.54938 0.04135 0.00000 0.02088 0.02063 2.57001 - R7 1.83303 0.00531 0.00000 0.00204 0.00208 1.83511 - R8 1.83304 0.13665 0.00000 0.04778 0.04778 1.88082 - R9 2.46259 0.07977 0.00000 0.04202 0.04217 2.50476 - R10 2.35206 0.03562 0.00000 0.02042 0.02046 2.37253 - R11 2.57845 0.08306 0.00000 0.04852 0.04869 2.62714 - R12 2.93888 0.09347 0.00000 0.05299 0.05325 2.99213 - R13 1.83303 0.00530 0.00000 0.00192 0.00192 1.83495 - R14 1.83302 0.04425 0.00000 0.01472 0.01477 1.84780 - R15 3.27202 0.17679 0.00000 0.09180 0.09184 3.36386 - R16 3.27202 0.06231 0.00000 0.03666 0.03667 3.30869 - R17 1.83303 0.01279 0.00000 0.00447 0.00447 1.83751 - R18 1.83304 -0.00073 0.00000 -0.00038 -0.00046 1.83258 - R19 2.62835 0.12649 0.00000 0.06844 0.06849 2.69684 - R20 3.67003 0.01144 0.00000 0.00556 0.00565 3.67568 - R21 3.40820 0.02180 0.00000 0.01192 0.01184 3.42004 - R22 1.83303 0.00081 0.00000 0.00028 0.00028 1.83332 - R23 1.83304 -0.00376 0.00000 -0.00131 -0.00131 1.83172 - R24 3.22547 0.03173 0.00000 0.01972 0.01942 3.24489 - R25 1.83303 0.08264 0.00000 0.03116 0.03122 1.86425 - R26 1.83303 0.00246 0.00000 0.00052 0.00020 1.83323 - R27 3.51945 0.06139 0.00000 0.03856 0.03860 3.55804 - R28 1.83303 -0.00277 0.00000 -0.00103 -0.00103 1.83200 - R29 1.83303 0.00507 0.00000 0.00174 0.00173 1.83476 - R30 3.29719 0.03724 0.00000 0.02251 0.02250 3.31969 - R31 3.00797 0.02268 0.00000 0.01338 0.01339 3.02135 - R32 1.83303 0.06320 0.00000 0.02209 0.02208 1.85512 - R33 1.83303 -0.00134 0.00000 -0.00047 -0.00047 1.83256 - R34 1.83303 0.10189 0.00000 0.03561 0.03561 1.86864 - R35 1.83303 0.14849 0.00000 0.05189 0.05189 1.88492 - R36 2.11258 0.48639 0.00000 0.10038 0.10068 2.21326 - R37 2.08409 0.28150 0.00000 0.10546 0.10579 2.18987 - R38 1.83303 0.13309 0.00000 0.03125 0.03052 1.86356 - R39 1.83304 0.06226 0.00000 0.02176 0.02176 1.85480 - R40 1.83303 0.03900 0.00000 0.01363 0.01363 1.84666 - R41 1.83304 0.01092 0.00000 0.00382 0.00382 1.83686 - R42 1.83303 -0.00411 0.00000 -0.00144 -0.00144 1.83160 - R43 1.83303 -0.00145 0.00000 -0.00051 -0.00051 1.83252 - A1 1.91063 -0.01382 0.00000 -0.00508 -0.00514 1.90549 - A2 2.59786 -0.02065 0.00000 -0.01188 -0.01185 2.58601 - A3 1.68711 0.03500 0.00000 0.01729 0.01735 1.70446 - A4 2.69793 0.02340 0.00000 0.01009 0.01016 2.70808 - A5 2.02584 0.05534 0.00000 0.03204 0.03214 2.05798 - A6 2.18994 0.00936 0.00000 0.00387 0.00374 2.19368 - A7 1.87901 -0.01924 0.00000 -0.01143 -0.01160 1.86741 - A8 2.49348 0.07837 0.00000 0.04139 0.04155 2.53504 - A9 1.91063 -0.05915 0.00000 -0.02997 -0.02997 1.88066 - A10 1.38865 0.12388 0.00000 0.06501 0.06485 1.45350 - A11 2.69975 -0.00455 0.00000 -0.00174 -0.00173 2.69802 - A12 2.42232 0.04373 0.00000 0.02468 0.02467 2.44699 - A13 1.83190 0.04830 0.00000 0.02560 0.02549 1.85739 - A14 1.30508 -0.04712 0.00000 -0.02501 -0.02484 1.28024 - A15 1.91063 0.01627 0.00000 0.00734 0.00737 1.91800 - A16 1.49112 -0.03112 0.00000 -0.01510 -0.01511 1.47601 - A17 2.69676 0.02003 0.00000 0.01045 0.01048 2.70724 - A18 1.65047 0.03144 0.00000 0.01555 0.01555 1.66602 - A19 1.79630 0.01115 0.00000 0.00398 0.00416 1.80046 - A20 1.91063 0.00564 0.00000 0.00183 0.00180 1.91243 - A21 1.76535 0.05158 0.00000 0.02725 0.02726 1.79262 - A22 2.64199 0.00686 0.00000 0.00418 0.00420 2.64619 - A23 1.76137 -0.02633 0.00000 -0.01208 -0.01213 1.74924 - A24 1.87476 -0.05899 0.00000 -0.03174 -0.03178 1.84298 - A25 1.91063 -0.01529 0.00000 -0.00797 -0.00797 1.90266 - A26 2.11895 0.00601 0.00000 0.00455 0.00466 2.12361 - A27 1.51267 0.02483 0.00000 0.01191 0.01188 1.52455 - A28 2.59211 -0.03102 0.00000 -0.01648 -0.01652 2.57559 - A29 2.32768 0.01444 0.00000 0.00750 0.00763 2.33531 - A30 1.96005 0.03117 0.00000 0.01633 0.01642 1.97648 - A31 1.91063 -0.03957 0.00000 -0.02048 -0.02076 1.88987 - A32 1.76535 0.06742 0.00000 0.03856 0.03861 1.80397 - A33 1.36140 -0.01318 0.00000 -0.00554 -0.00569 1.35571 - A34 1.63959 0.03369 0.00000 0.01813 0.01822 1.65781 - A35 1.87120 0.00392 0.00000 0.00366 0.00391 1.87511 - A36 1.04807 0.01709 0.00000 0.00709 0.00710 1.05516 - A37 2.69793 -0.01415 0.00000 -0.00788 -0.00788 2.69005 - A38 1.39256 0.00429 0.00000 0.00277 0.00276 1.39532 - A39 1.76921 -0.00117 0.00000 0.00046 0.00044 1.76965 - A40 1.65047 -0.03118 0.00000 -0.01495 -0.01495 1.63552 - A41 1.78858 0.01343 0.00000 0.00683 0.00684 1.79542 - A42 2.79344 0.01560 0.00000 0.00729 0.00729 2.80073 - A43 1.91063 0.00365 0.00000 0.00167 0.00170 1.91233 - A44 1.81470 0.01542 0.00000 0.00746 0.00747 1.82217 - A45 1.49112 0.03086 0.00000 0.01450 0.01451 1.50563 - A46 1.91063 -0.00372 0.00000 -0.00196 -0.00194 1.90870 - A47 2.30148 -0.05448 0.00000 -0.02867 -0.02847 2.27301 - A48 1.91063 -0.04071 0.00000 -0.01597 -0.01581 1.89482 - A49 2.03675 -0.03218 0.00000 -0.00166 -0.00108 2.03568 - A50 1.13281 0.07634 0.00000 0.02938 0.02893 1.16174 - A51 2.21741 0.07669 0.00000 0.02020 0.01950 2.23691 - A52 2.69960 0.02207 0.00000 0.00183 0.00197 2.70157 - A53 2.49191 -0.01818 0.00000 -0.01032 -0.01038 2.48153 - A54 1.91063 0.02761 0.00000 -0.01047 -0.01009 1.90054 - A55 2.55017 -0.08186 0.00000 -0.00745 -0.00719 2.54298 - A56 2.59786 -0.07248 0.00000 -0.00555 -0.00529 2.59257 - A57 1.91063 0.00633 0.00000 0.00330 0.00330 1.91393 - A58 1.81470 0.04354 0.00000 0.02128 0.02126 1.83595 - A59 1.63242 0.03495 0.00000 0.01693 0.01695 1.64937 - A60 1.91063 -0.00909 0.00000 -0.00474 -0.00474 1.90589 - A61 1.04593 0.05449 0.00000 0.02663 0.02670 1.07263 - A62 2.64199 0.03070 0.00000 0.01491 0.01489 2.65688 - A63 1.34614 0.03527 0.00000 0.01742 0.01753 1.36367 - A64 2.44328 0.01471 0.00000 0.00750 0.00751 2.45079 - A65 1.64738 -0.02802 0.00000 -0.01386 -0.01390 1.63348 - A66 3.29928 0.06473 0.00000 0.03504 0.03488 3.33416 - A67 2.96391 0.00054 0.00000 0.00216 0.00217 2.96608 - A68 3.05616 -0.02152 0.00000 -0.01383 -0.01380 3.04236 - A69 3.15137 0.00801 0.00000 0.00315 0.00284 3.15420 - D1 2.64342 0.02367 0.00000 0.01356 0.01356 2.65699 - D2 0.10632 0.00785 0.00000 0.00485 0.00484 0.11116 - D3 1.01078 -0.01076 0.00000 -0.00691 -0.00690 1.00388 - D4 2.23605 0.01125 0.00000 0.00746 0.00733 2.24338 - D5 -2.43134 -0.01552 0.00000 -0.00972 -0.00963 -2.44097 - D6 -1.20607 0.00650 0.00000 0.00465 0.00460 -1.20147 - D7 -0.12138 0.00471 0.00000 0.00003 -0.00004 -0.12141 - D8 3.14159 -0.00138 0.00000 0.00192 0.00194 -3.13965 - D9 -2.69314 -0.00421 0.00000 -0.00560 -0.00562 -2.69876 - D10 0.56982 -0.01031 0.00000 -0.00371 -0.00364 0.56618 - D11 -3.08441 0.00591 0.00000 0.00383 0.00381 -3.08060 - D12 3.14159 0.00446 0.00000 0.00302 0.00302 -3.13857 - D13 -1.14837 0.01236 0.00000 0.00738 0.00738 -1.14099 - D14 -0.07900 0.00878 0.00000 0.00482 0.00483 -0.07417 - D15 -0.99415 0.01503 0.00000 0.00858 0.00862 -0.98553 - D16 2.16136 0.01727 0.00000 0.01059 0.01068 2.17204 - D17 1.48169 -0.06687 0.00000 -0.04132 -0.04128 1.44041 - D18 -0.91801 -0.00910 0.00000 -0.00524 -0.00526 -0.92328 - D19 2.21467 -0.00942 0.00000 -0.00594 -0.00592 2.20875 - D20 1.10641 0.01497 0.00000 0.00850 0.00825 1.11466 - D21 2.56954 0.00356 0.00000 0.00262 0.00282 2.57236 - D22 -2.02111 0.01703 0.00000 0.01043 0.01023 -2.01088 - D23 -0.55798 0.00561 0.00000 0.00456 0.00480 -0.55318 - D24 1.20592 0.03855 0.00000 0.02425 0.02403 1.22995 - D25 2.66905 0.02714 0.00000 0.01838 0.01860 2.68765 - D26 -2.17193 0.01080 0.00000 0.00737 0.00712 -2.16481 - D27 -2.60268 0.00592 0.00000 0.00368 0.00377 -2.59891 - D28 1.89106 -0.02436 0.00000 -0.01443 -0.01439 1.87667 - D29 -1.46622 0.02272 0.00000 0.01202 0.01176 -1.45446 - D30 1.41137 0.01485 0.00000 0.00788 0.00770 1.41906 - D31 -3.13248 0.00898 0.00000 0.00501 0.00499 -3.12748 - D32 -0.25490 0.00110 0.00000 0.00087 0.00093 -0.25396 - D33 0.75689 -0.01847 0.00000 -0.01080 -0.01075 0.74614 - D34 -1.89618 -0.02537 0.00000 -0.01497 -0.01489 -1.91107 - D35 -3.13089 0.01698 0.00000 0.00955 0.00953 -3.12136 - D36 0.49923 0.01008 0.00000 0.00538 0.00539 0.50462 - D37 2.77140 0.01249 0.00000 0.00665 0.00671 2.77811 - D38 -0.00000 -0.00008 0.00000 0.00002 0.00002 0.00002 - D39 2.69657 0.00011 0.00000 -0.00027 -0.00032 2.69625 - D40 -1.43885 -0.01085 0.00000 -0.00583 -0.00582 -1.44467 - D41 -3.11698 0.00143 0.00000 0.00069 0.00068 -3.11630 - D42 -0.00000 0.00014 0.00000 -0.00004 -0.00004 -0.00004 - D43 1.93922 -0.00214 0.00000 -0.00114 -0.00117 1.93806 - D44 2.76545 -0.00801 0.00000 -0.00474 -0.00477 2.76068 - D45 0.93984 0.00646 0.00000 0.00359 0.00362 0.94346 - D46 -2.22637 0.00517 0.00000 0.00286 0.00289 -2.22347 - D47 -0.28714 0.00290 0.00000 0.00176 0.00177 -0.28537 - D48 0.53908 -0.00298 0.00000 -0.00184 -0.00183 0.53725 - D49 -0.00000 0.00014 0.00000 -0.00004 -0.00004 -0.00004 - D50 3.14159 -0.00013 0.00000 -0.00035 -0.00028 3.14132 - D51 -1.17665 0.01312 0.00000 0.00597 0.00584 -1.17081 - D52 0.03330 0.00794 0.00000 0.00413 0.00410 0.03740 - D53 -2.63911 -0.01071 0.00000 -0.00574 -0.00558 -2.64469 - D54 3.14159 0.00378 0.00000 0.00173 0.00162 -3.13998 - D55 0.43425 -0.02743 0.00000 -0.01510 -0.01470 0.41954 - D56 -0.06824 -0.01294 0.00000 -0.00762 -0.00751 -0.07575 - D57 -1.62262 0.00259 0.00000 0.00108 0.00108 -1.62154 - D58 2.04123 -0.00897 0.00000 -0.00520 -0.00519 2.03604 - D59 0.41019 0.00704 0.00000 0.00381 0.00366 0.41386 - D60 2.27374 0.00417 0.00000 0.00386 0.00390 2.27764 - D61 3.11120 0.01892 0.00000 0.01059 0.01042 3.12162 - D62 -1.30844 0.01605 0.00000 0.01065 0.01066 -1.29778 - D63 2.70608 -0.01017 0.00000 -0.00507 -0.00502 2.70106 - D64 -0.91414 0.01046 0.00000 0.00624 0.00615 -0.90799 - D65 -0.38713 -0.01257 0.00000 -0.00691 -0.00686 -0.39398 - D66 -1.96566 -0.04367 0.00000 -0.02379 -0.02374 -1.98940 - D67 3.12476 -0.02833 0.00000 -0.01551 -0.01537 3.10939 - D68 1.54623 -0.05943 0.00000 -0.03240 -0.03225 1.51397 - D69 -2.37770 -0.02152 0.00000 -0.01185 -0.01157 -2.38927 - D70 -1.91997 -0.01856 0.00000 -0.01061 -0.01045 -1.93042 - D71 0.53038 -0.00135 0.00000 -0.00186 -0.00181 0.52857 - D72 -1.00498 -0.02510 0.00000 -0.01213 -0.01196 -1.01694 - D73 -0.54725 -0.02214 0.00000 -0.01090 -0.01084 -0.55809 - D74 1.90309 -0.00493 0.00000 -0.00215 -0.00220 1.90090 - D75 0.04970 0.00154 0.00000 0.00087 0.00086 0.05055 - D76 -0.00000 -0.00008 0.00000 0.00002 0.00002 0.00002 - D77 -1.83188 -0.00308 0.00000 -0.00183 -0.00185 -1.83373 - D78 -3.01209 -0.00249 0.00000 -0.00080 -0.00083 -3.01291 - D79 0.03491 -0.01070 0.00000 -0.00615 -0.00617 0.02874 - D80 0.38692 0.00101 0.00000 0.00010 0.00010 0.38703 - D81 3.14159 -0.00997 0.00000 -0.00600 -0.00601 3.13559 - D82 0.79880 0.00454 0.00000 0.00267 0.00292 0.80172 - D83 1.52560 -0.00578 0.00000 0.00345 0.00322 1.52882 - D84 -2.17629 -0.01372 0.00000 0.00345 0.00344 -2.17286 - D85 0.06922 -0.00315 0.00000 -0.00700 -0.00671 0.06251 - D86 1.51050 0.04779 0.00000 0.01683 0.01648 1.52698 - D87 0.62115 0.02805 0.00000 0.00717 0.00723 0.62838 - D88 -2.54068 -0.00286 0.00000 -0.00163 -0.00168 -2.54236 - D89 -1.97939 -0.00717 0.00000 -0.00484 -0.00479 -1.98418 - D90 1.96361 -0.00409 0.00000 -0.00207 -0.00208 1.96153 - D91 2.84418 0.01256 0.00000 0.00641 0.00646 2.85064 - D92 1.53236 -0.00548 0.00000 -0.00241 -0.00245 1.52991 - Item Value Threshold Converged? - Maximum Force 0.486387 0.000450 NO - RMS Force 0.057513 0.000300 NO - Maximum Displacement 0.335682 0.001800 NO - RMS Displacement 0.079421 0.001200 NO - Predicted change in Energy=-2.202088D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:57:04 2024, MaxMem= 13421772800 cpu: 3.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.560937 2.474115 0.001293 - 2 1 0 0.412121 2.466359 0.004313 - 3 1 0 -0.894115 1.655589 -0.464107 - 4 8 0 -0.520016 0.492727 0.000299 - 5 1 0 0.451064 0.487110 0.002725 - 6 1 0 -0.829472 -0.389123 0.342604 - 7 8 0 1.915071 1.453542 -0.115548 - 8 1 0 2.886072 1.457431 -0.111950 - 9 1 0 1.587151 0.623023 -0.514073 - 10 8 0 1.573877 -2.838266 -0.043078 - 11 1 0 2.546139 -2.829251 -0.054067 - 12 1 0 1.260972 -3.044857 0.851264 - 13 8 0 -2.491292 -1.549578 -0.084017 - 14 1 0 -1.521688 -1.517039 -0.083265 - 15 1 0 -2.795079 -1.932353 0.753091 - 16 8 0 0.259765 -1.448966 -0.101627 - 17 1 0 1.246230 -1.450987 -0.111927 - 18 1 0 -0.053024 -2.052175 -0.794017 - 19 8 0 2.075929 3.220142 0.032536 - 20 1 0 3.045054 3.194983 0.033740 - 21 1 0 1.759972 3.538992 -0.828383 - 22 8 0 -2.793906 0.826561 0.027297 - 23 1 0 -1.813229 0.782044 0.027546 - 24 1 0 -3.103541 1.089769 -0.853192 - 25 8 0 -2.266576 4.319204 -0.073519 - 26 1 0 -1.277783 4.321185 -0.063734 - 27 1 0 -2.581613 5.163075 -0.501955 - 28 8 0 -2.789627 3.271298 -0.067975 - 29 1 0 -1.803583 3.256913 -0.065385 - 30 1 0 -3.119261 2.572450 0.537279 - 31 8 0 0.706909 4.969214 -0.052501 - 32 1 0 1.683331 4.930657 -0.045020 - 33 1 0 0.413253 5.713990 -0.603777 - 34 8 0 -1.097859 -3.797823 -0.036283 - 35 1 0 -0.128863 -3.778492 -0.046254 - 36 1 0 -1.418907 -4.133485 -0.887536 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.973094 0.000000 - 3 H 0.998794 1.607176 0.000000 - 4 O 1.981811 2.182686 1.306855 0.000000 - 5 H 2.229875 1.979633 1.841951 0.971099 0.000000 - 6 H 2.895986 3.132055 2.199047 0.995286 1.588419 - 7 O 2.680642 1.816322 2.837929 2.620350 1.758208 - 8 H 3.595601 2.674301 3.801722 3.541848 2.623726 - 9 H 2.882088 2.246622 2.688005 2.172949 1.255486 - 10 O 5.725452 5.430559 5.144218 3.934690 3.510118 - 11 H 6.146762 5.709722 5.667210 4.521039 3.923112 - 12 H 5.873743 5.640158 5.335616 4.050995 3.721661 - 13 O 4.463592 4.956345 3.601186 2.839727 3.579536 - 14 H 4.106033 4.428854 3.256449 2.247107 2.813496 - 15 H 4.997354 5.495040 4.238934 3.409343 4.117559 - 16 O 4.009328 3.919720 3.331830 2.094903 1.948300 - 17 H 4.322626 4.006850 3.788920 2.628734 2.098011 - 18 H 4.623613 4.612032 3.816253 2.706575 2.708666 - 19 O 2.740547 1.826812 3.393470 3.765470 3.179708 - 20 H 3.677483 2.732050 4.258478 4.473593 3.749977 - 21 H 2.684948 1.913276 3.274764 3.894199 3.423151 - 22 O 2.775114 3.601121 2.130252 2.298424 3.262769 - 23 H 2.105238 2.790993 1.359991 1.325461 2.283556 - 24 H 3.018508 3.871717 2.313678 2.785590 3.705538 - 25 O 2.513792 3.257991 3.021763 4.206881 4.698545 - 26 H 1.982363 2.510136 2.722664 3.903255 4.206359 - 27 H 3.401014 4.060915 3.892499 5.129776 5.596114 - 28 O 2.367986 3.302172 2.521984 3.588350 4.273030 - 29 H 1.470166 2.353546 1.884238 3.048374 3.572099 - 30 H 2.615716 3.572950 2.606662 3.371895 4.169127 - 31 O 2.799258 2.520796 3.703081 4.641882 4.489740 - 32 H 3.327685 2.773297 4.188667 4.954999 4.611494 - 33 H 3.436851 3.304070 4.266068 5.338303 5.262086 - 34 O 6.294990 6.443730 5.473961 4.329441 4.556461 - 35 H 6.267699 6.268444 5.503585 4.289345 4.305122 - 36 H 6.722091 6.906953 5.828214 4.795633 5.063522 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.337339 0.000000 - 8 H 4.173924 0.971015 0.000000 - 9 H 2.756520 0.977812 1.595348 0.000000 - 10 O 3.452990 4.305959 4.492172 3.493212 0.000000 - 11 H 4.184056 4.329473 4.300529 3.612403 0.972366 - 12 H 3.417838 4.647383 4.882554 3.927325 0.969762 - 13 O 2.071306 5.332519 6.161082 4.640996 4.264739 - 14 H 1.390224 4.542764 5.317578 3.798729 3.365973 - 15 H 2.532523 5.865521 6.671912 5.228727 4.532365 - 16 O 1.583366 3.341375 3.917236 2.495036 1.913236 - 17 H 2.375435 2.980545 3.338858 2.139968 1.427108 - 18 H 2.158824 4.077226 4.628265 3.150433 1.956695 - 19 O 4.643736 1.780079 1.945343 2.698650 6.079645 - 20 H 5.287075 2.081289 1.750882 3.006752 6.210504 - 21 H 4.848351 2.209364 2.472706 2.937947 6.428122 - 22 O 2.331589 4.752681 5.716602 4.419069 5.702056 - 23 H 1.561624 3.790991 4.749635 3.446916 4.958238 - 24 H 2.964531 5.085560 6.046494 4.726040 6.161493 - 25 O 4.940320 5.069512 5.894149 5.357897 8.122769 - 26 H 4.749009 4.291897 5.053820 4.699687 7.706499 - 27 H 5.883042 5.842099 6.616607 6.163670 9.027743 - 28 O 4.172465 5.043876 5.958658 5.135032 7.507833 - 29 H 3.795909 4.133166 5.023263 4.316918 6.968425 - 30 H 3.748593 5.198331 6.142377 5.201532 7.185973 - 31 O 5.588233 3.718008 4.133389 4.458392 7.855474 - 32 H 5.896142 3.485543 3.676189 4.334164 7.769695 - 33 H 6.299840 4.543703 4.947223 5.225326 8.648844 - 34 O 3.440178 6.054822 6.595083 5.194366 2.838832 - 35 H 3.482799 5.617531 6.042271 4.747304 1.945086 - 36 H 3.985089 6.551813 7.098783 5.639169 3.368599 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.586746 0.000000 - 13 O 5.197516 4.146095 0.000000 - 14 H 4.274338 3.309195 0.970151 0.000000 - 15 H 5.475814 4.207000 0.969306 1.579082 0.000000 - 16 O 2.671133 2.111228 2.752953 1.782848 3.208781 - 17 H 1.895448 1.862358 3.738927 2.768854 4.160787 - 18 H 2.811943 2.327865 2.588794 1.717123 3.150677 - 19 O 6.068258 6.370611 6.604795 5.949550 7.127000 - 20 H 6.045496 6.541170 7.292178 6.562924 7.804755 - 21 H 6.463137 6.813023 6.672396 6.073544 7.292816 - 22 O 6.472068 5.666466 2.397916 2.668937 2.852786 - 23 H 5.661466 4.977388 2.430777 2.320142 2.976306 - 24 H 6.922154 6.248943 2.816493 3.144916 3.436353 - 25 O 8.617599 8.217555 5.873092 5.883595 6.328078 - 26 H 8.108711 7.844812 5.994903 5.843349 6.486611 - 27 H 9.506405 9.163341 6.726258 6.776627 7.208732 - 28 O 8.104770 7.559509 4.830125 4.953390 5.268033 - 29 H 7.480749 7.067111 4.855476 4.782301 5.346163 - 30 H 7.850148 7.130160 4.215622 4.434100 4.521607 - 31 O 8.012417 8.083880 7.261138 6.858503 7.781036 - 32 H 7.807733 8.036824 7.708595 7.200444 8.233714 - 33 H 8.822604 8.919258 7.840022 7.503513 8.402443 - 34 O 3.770566 2.630358 2.645476 2.320305 2.642659 - 35 H 2.838443 1.809807 3.248162 2.656219 3.340043 - 36 H 4.256441 3.374951 2.910710 2.739198 3.070910 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.986521 0.000000 - 18 H 0.970105 1.585792 0.000000 - 19 O 5.011689 4.746442 5.745691 0.000000 - 20 H 5.416865 4.984177 6.149467 0.969453 0.000000 - 21 H 5.259137 5.067260 5.877864 0.970915 1.585255 - 22 O 3.810453 4.639968 4.058831 5.426283 6.301025 - 23 H 3.048179 3.790273 3.435998 4.590196 5.424503 - 24 H 4.280404 5.091702 4.379609 5.670090 6.559253 - 25 O 6.297220 6.755470 6.783318 4.480684 5.430358 - 26 H 5.971610 6.300073 6.530931 3.531139 4.468194 - 27 H 7.207828 7.651818 7.651072 5.074778 5.984960 - 28 O 5.619682 6.212089 6.029552 4.866863 5.836067 - 29 H 5.138485 5.609621 5.637533 3.880922 4.850046 - 30 H 5.291296 5.972188 5.706253 5.259684 6.216099 - 31 O 6.433925 6.443088 7.101215 2.222769 2.936368 - 32 H 6.536768 6.396946 7.234354 1.756704 2.207501 - 33 H 7.182176 7.229983 7.782475 3.064092 3.698405 - 34 O 2.713769 3.317848 2.170974 7.702564 8.128220 - 35 H 2.362369 2.704159 1.882836 7.338133 7.662213 - 36 H 3.262244 3.860094 2.491231 8.193671 8.630304 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.369103 0.000000 - 23 H 4.593598 0.981687 0.000000 - 24 H 5.445463 0.969749 1.592263 0.000000 - 25 O 4.170328 3.533666 3.567526 3.426026 0.000000 - 26 H 3.228695 3.810421 3.580580 3.794560 0.988843 - 27 H 4.646888 4.373846 4.479311 4.121602 0.997459 - 28 O 4.620469 2.446596 2.675605 2.339696 1.171205 - 29 H 3.655224 2.626012 2.476633 2.647082 1.158831 - 30 H 5.158115 1.847719 2.274006 2.032732 2.037473 - 31 O 1.938162 5.424357 4.887729 5.496429 3.043774 - 32 H 1.598832 6.074083 5.426066 6.190292 3.997055 - 33 H 2.568018 5.879718 5.447925 5.814935 3.067260 - 34 O 7.913499 4.926007 4.635840 5.345902 8.200818 - 35 H 7.597697 5.321126 4.862204 5.761929 8.375156 - 36 H 8.305160 5.227772 5.015505 5.488311 8.533998 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.612697 0.000000 - 28 O 1.840639 1.952032 0.000000 - 29 H 1.187073 2.104609 0.986152 0.000000 - 30 H 2.609661 2.842606 0.981519 1.600844 0.000000 - 31 O 2.087838 3.324751 3.887019 3.038867 4.553229 - 32 H 3.023244 4.295644 4.770886 3.867868 5.381924 - 33 H 2.256359 3.046818 4.063529 3.352828 4.863120 - 34 O 8.121047 9.094838 7.268807 7.090007 6.707863 - 35 H 8.180775 9.283064 7.535229 7.232011 7.043966 - 36 H 8.495882 9.376919 7.575049 7.445932 7.063347 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.977212 0.000000 - 33 H 0.972023 1.593398 0.000000 - 34 O 8.950888 9.160866 9.647802 0.000000 - 35 H 8.787543 8.895692 9.524281 0.969240 0.000000 - 36 H 9.384856 9.617297 10.020484 0.969729 1.580503 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.76D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.548693 -0.100190 -0.070766 - 2 1 0 1.523289 0.872547 -0.077714 - 3 1 0 0.738365 -0.446198 0.399591 - 4 8 0 -0.433088 -0.095147 -0.061204 - 5 1 0 -0.456315 0.875654 -0.067559 - 6 1 0 -1.310660 -0.421937 -0.398354 - 7 8 0 0.483928 2.357398 0.040489 - 8 1 0 0.470202 3.328286 0.032920 - 9 1 0 -0.338776 2.016151 0.444004 - 10 8 0 -3.801265 1.938253 -0.011669 - 11 1 0 -3.809825 2.910557 -0.004680 - 12 1 0 -4.006025 1.617949 -0.903811 - 13 8 0 -2.438945 -2.102711 0.040142 - 14 1 0 -2.423989 -1.132688 0.035298 - 15 1 0 -2.819777 -2.416851 -0.794026 - 16 8 0 -2.388136 0.649767 0.046105 - 17 1 0 -2.407990 1.636067 0.052397 - 18 1 0 -2.982570 0.328984 0.742416 - 19 8 0 2.246664 2.549599 -0.116035 - 20 1 0 2.203940 3.518097 -0.121075 - 21 1 0 2.574916 2.243044 0.744749 - 22 8 0 -0.058217 -2.362712 -0.080412 - 23 1 0 -0.120502 -1.383012 -0.084460 - 24 1 0 0.214373 -2.663873 0.800161 - 25 8 0 3.424699 -1.771816 0.002857 - 26 1 0 3.408716 -0.783199 -0.010964 - 27 1 0 4.275990 -2.069742 0.428847 - 28 8 0 2.386431 -2.313774 0.004062 - 29 1 0 2.354166 -1.328171 -0.002479 - 30 1 0 1.691055 -2.658517 -0.596758 - 31 8 0 4.020613 1.212837 -0.033136 - 32 1 0 3.964334 2.188362 -0.044423 - 33 1 0 4.772971 0.935006 0.516043 - 34 8 0 -4.712262 -0.750423 -0.003354 - 35 1 0 -4.710453 0.218797 0.002585 - 36 1 0 -5.038358 -1.073960 0.850671 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.7434283 0.3075286 0.2186420 - Leave Link 202 at Mon Mar 18 17:57:04 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 1056.1455755921 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2370 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.12D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 139 - GePol: Fraction of low-weight points (<1% of avg) = 5.86% - GePol: Cavity surface area = 294.196 Ang**2 - GePol: Cavity volume = 294.419 Ang**3 - Leave Link 301 at Mon Mar 18 17:57:04 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 1.21D-04 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 275 275 275 275 275 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:57:05 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:57:05 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999955 0.000095 -0.000009 -0.009474 Ang= 1.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -916.255487078016 - Leave Link 401 at Mon Mar 18 17:57:06 2024, MaxMem= 13421772800 cpu: 26.0 elap: 1.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 16850700. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2018. - Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1827 1119. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2018. - Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1717 102. - E= -916.027081504232 - DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.027081504232 IErMin= 1 ErrMin= 3.12D-03 - ErrMax= 3.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 9.65D-03 - IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.382 Goal= None Shift= 0.000 - GapD= 0.382 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. - RMSDP=7.14D-03 MaxDP=4.50D-01 OVMax= 1.37D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.31D-03 CP: 9.42D-01 - E= -916.042439155527 Delta-E= -0.015357651295 Rises=F Damp=F - DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -916.042439155527 IErMin= 2 ErrMin= 1.59D-03 - ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 9.65D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 - Coeff-Com: 0.183D+00 0.817D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.180D+00 0.820D+00 - Gap= 0.035 Goal= None Shift= 0.000 - RMSDP=9.43D-04 MaxDP=5.81D-02 DE=-1.54D-02 OVMax= 2.21D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.90D-04 CP: 9.46D-01 1.09D+00 - E= -916.042610285961 Delta-E= -0.000171130434 Rises=F Damp=F - DIIS: error= 1.65D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -916.042610285961 IErMin= 2 ErrMin= 1.59D-03 - ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 1.67D-03 - IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 - Coeff-Com: -0.278D-01 0.520D+00 0.508D+00 - Coeff-En: 0.000D+00 0.470D+00 0.530D+00 - Coeff: -0.549D-02 0.480D+00 0.526D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=9.46D-04 MaxDP=9.78D-02 DE=-1.71D-04 OVMax= 1.28D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.24D-04 CP: 9.57D-01 1.15D+00 1.36D+00 - E= -916.043941991246 Delta-E= -0.001331705285 Rises=F Damp=F - DIIS: error= 2.75D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -916.043941991246 IErMin= 4 ErrMin= 2.75D-04 - ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-05 BMatP= 1.67D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 - Coeff-Com: -0.111D-01 0.104D+00 0.225D+00 0.682D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.110D-01 0.104D+00 0.224D+00 0.683D+00 - Gap= 0.035 Goal= None Shift= 0.000 - RMSDP=6.01D-04 MaxDP=5.62D-02 DE=-1.33D-03 OVMax= 1.23D-02 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.53D-04 CP: 9.63D-01 1.21D+00 1.70D+00 1.21D+00 - E= -916.044012534560 Delta-E= -0.000070543314 Rises=F Damp=F - DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -916.044012534560 IErMin= 5 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 7.72D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: -0.626D-02 0.367D-02 0.852D-01 0.444D+00 0.473D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.625D-02 0.367D-02 0.851D-01 0.443D+00 0.474D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=4.11D-04 MaxDP=4.98D-02 DE=-7.05D-05 OVMax= 2.86D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.53D-05 CP: 9.69D-01 1.22D+00 1.89D+00 1.52D+00 1.17D+00 - E= -916.044026564622 Delta-E= -0.000014030062 Rises=F Damp=F - DIIS: error= 2.79D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -916.044026564622 IErMin= 6 ErrMin= 2.79D-05 - ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-07 BMatP= 1.42D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.148D-02-0.347D-01-0.206D-01 0.728D-01 0.160D+00 0.821D+00 - Coeff: 0.148D-02-0.347D-01-0.206D-01 0.728D-01 0.160D+00 0.821D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=3.62D-04 MaxDP=4.07D-02 DE=-1.40D-05 OVMax= 3.70D-03 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.37D-05 CP: 9.73D-01 1.24D+00 2.07D+00 1.76D+00 1.48D+00 - CP: 1.48D+00 - E= -916.044029037234 Delta-E= -0.000002472612 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -916.044029037234 IErMin= 7 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 7.06D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-02-0.216D-01-0.220D-01-0.526D-02 0.192D-01 0.489D+00 - Coeff-Com: 0.540D+00 - Coeff: 0.122D-02-0.216D-01-0.220D-01-0.526D-02 0.192D-01 0.489D+00 - Coeff: 0.540D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=1.42D-04 MaxDP=1.70D-02 DE=-2.47D-06 OVMax= 9.26D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.06D-06 CP: 9.75D-01 1.25D+00 2.14D+00 1.86D+00 1.56D+00 - CP: 1.80D+00 1.33D+00 - E= -916.044029518457 Delta-E= -0.000000481223 Rises=F Damp=F - DIIS: error= 4.26D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -916.044029518457 IErMin= 8 ErrMin= 4.26D-06 - ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 3.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-03 0.257D-03-0.232D-02-0.143D-01-0.400D-01-0.286D-01 - Coeff-Com: 0.192D+00 0.892D+00 - Coeff: 0.195D-03 0.257D-03-0.232D-02-0.143D-01-0.400D-01-0.286D-01 - Coeff: 0.192D+00 0.892D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=1.05D-04 MaxDP=1.24D-02 DE=-4.81D-07 OVMax= 8.07D-04 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.12D-06 CP: 9.77D-01 1.25D+00 2.19D+00 1.92D+00 1.66D+00 - CP: 2.03D+00 1.67D+00 1.63D+00 - E= -916.044029604289 Delta-E= -0.000000085832 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -916.044029604289 IErMin= 9 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.78D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.513D-04 0.196D-02 0.118D-02-0.431D-02-0.142D-01-0.561D-01 - Coeff-Com: 0.381D-01 0.321D+00 0.712D+00 - Coeff: -0.513D-04 0.196D-02 0.118D-02-0.431D-02-0.142D-01-0.561D-01 - Coeff: 0.381D-01 0.321D+00 0.712D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=2.07D-05 MaxDP=2.48D-03 DE=-8.58D-08 OVMax= 1.69D-04 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.00D-06 CP: 9.77D-01 1.25D+00 2.20D+00 1.93D+00 1.68D+00 - CP: 2.08D+00 1.78D+00 1.81D+00 1.40D+00 - E= -916.044029609562 Delta-E= -0.000000005273 Rises=F Damp=F - DIIS: error= 9.75D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -916.044029609562 IErMin=10 ErrMin= 9.75D-07 - ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-10 BMatP= 2.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.689D-04 0.126D-02 0.133D-02 0.318D-03-0.955D-03-0.328D-01 - Coeff-Com: -0.967D-02 0.371D-01 0.410D+00 0.594D+00 - Coeff: -0.689D-04 0.126D-02 0.133D-02 0.318D-03-0.955D-03-0.328D-01 - Coeff: -0.967D-02 0.371D-01 0.410D+00 0.594D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=6.14D-06 MaxDP=6.91D-04 DE=-5.27D-09 OVMax= 6.91D-05 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 2.72D-07 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.68D+00 - CP: 2.09D+00 1.83D+00 1.91D+00 1.66D+00 1.45D+00 - E= -916.044029610766 Delta-E= -0.000000001203 Rises=F Damp=F - DIIS: error= 1.95D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -916.044029610766 IErMin=11 ErrMin= 1.95D-07 - ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 8.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-04 0.977D-04 0.191D-03 0.450D-03 0.901D-03-0.444D-02 - Coeff-Com: -0.706D-02-0.189D-01 0.188D-01 0.203D+00 0.806D+00 - Coeff: -0.114D-04 0.977D-04 0.191D-03 0.450D-03 0.901D-03-0.444D-02 - Coeff: -0.706D-02-0.189D-01 0.188D-01 0.203D+00 0.806D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=2.31D-06 MaxDP=2.34D-04 DE=-1.20D-09 OVMax= 3.69D-05 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.48D-07 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.69D+00 - CP: 2.09D+00 1.85D+00 1.96D+00 1.85D+00 1.84D+00 - CP: 1.34D+00 - E= -916.044029610932 Delta-E= -0.000000000166 Rises=F Damp=F - DIIS: error= 1.11D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -916.044029610932 IErMin=12 ErrMin= 1.11D-07 - ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 4.80D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.192D-06-0.744D-04-0.888D-05 0.350D-03 0.618D-03 0.775D-03 - Coeff-Com: -0.358D-02-0.122D-01-0.332D-01 0.548D-01 0.446D+00 0.546D+00 - Coeff: 0.192D-06-0.744D-04-0.888D-05 0.350D-03 0.618D-03 0.775D-03 - Coeff: -0.358D-02-0.122D-01-0.332D-01 0.548D-01 0.446D+00 0.546D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=3.88D-07 MaxDP=2.89D-05 DE=-1.66D-10 OVMax= 7.58D-06 - - Cycle 13 Pass 1 IDiag 1: - RMSU= 3.14D-08 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.69D+00 - CP: 2.09D+00 1.86D+00 1.97D+00 1.91D+00 2.01D+00 - CP: 1.59D+00 1.28D+00 - E= -916.044029610936 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 4.50D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -916.044029610936 IErMin=13 ErrMin= 4.50D-08 - ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.406D-05-0.939D-04-0.672D-04 0.169D-03 0.161D-03 0.206D-02 - Coeff-Com: -0.809D-03-0.178D-02-0.319D-01-0.263D-01 0.573D-01 0.268D+00 - Coeff-Com: 0.733D+00 - Coeff: 0.406D-05-0.939D-04-0.672D-04 0.169D-03 0.161D-03 0.206D-02 - Coeff: -0.809D-03-0.178D-02-0.319D-01-0.263D-01 0.573D-01 0.268D+00 - Coeff: 0.733D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=4.19D-07 MaxDP=3.99D-05 DE=-4.32D-12 OVMax= 6.40D-06 - - Cycle 14 Pass 1 IDiag 1: - RMSU= 1.99D-08 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.69D+00 - CP: 2.09D+00 1.87D+00 1.98D+00 1.97D+00 2.16D+00 - CP: 1.80D+00 1.63D+00 1.59D+00 - E= -916.044029610953 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 1.50D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -916.044029610953 IErMin=14 ErrMin= 1.50D-08 - ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 2.25D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.108D-05-0.137D-04-0.126D-04 0.142D-04-0.740D-04 0.258D-03 - Coeff-Com: -0.617D-04 0.215D-02-0.223D-02-0.977D-02-0.425D-01-0.469D-01 - Coeff-Com: 0.147D+00 0.952D+00 - Coeff: 0.108D-05-0.137D-04-0.126D-04 0.142D-04-0.740D-04 0.258D-03 - Coeff: -0.617D-04 0.215D-02-0.223D-02-0.977D-02-0.425D-01-0.469D-01 - Coeff: 0.147D+00 0.952D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=2.35D-07 MaxDP=2.47D-05 DE=-1.68D-11 OVMax= 2.87D-06 - - Cycle 15 Pass 1 IDiag 1: - RMSU= 8.59D-09 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.69D+00 - CP: 2.09D+00 1.87D+00 1.98D+00 1.99D+00 2.23D+00 - CP: 1.92D+00 1.84D+00 2.06D+00 1.57D+00 - E= -916.044029610958 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 6.81D-09 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -916.044029610958 IErMin=15 ErrMin= 6.81D-09 - ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-14 BMatP= 2.79D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.354D-07 0.405D-05 0.211D-05-0.952D-05-0.596D-04-0.125D-03 - Coeff-Com: 0.307D-04 0.147D-02 0.286D-02-0.180D-02-0.324D-01-0.673D-01 - Coeff-Com: -0.241D-01 0.519D+00 0.602D+00 - Coeff: 0.354D-07 0.405D-05 0.211D-05-0.952D-05-0.596D-04-0.125D-03 - Coeff: 0.307D-04 0.147D-02 0.286D-02-0.180D-02-0.324D-01-0.673D-01 - Coeff: -0.241D-01 0.519D+00 0.602D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=6.37D-08 MaxDP=6.41D-06 DE=-4.77D-12 OVMax= 8.26D-07 - - Cycle 16 Pass 1 IDiag 1: - RMSU= 1.95D-09 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.69D+00 - CP: 2.09D+00 1.87D+00 1.98D+00 2.00D+00 2.25D+00 - CP: 1.96D+00 1.91D+00 2.25D+00 1.85D+00 1.25D+00 - E= -916.044029610958 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 2.51D-09 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=15 EnMin= -916.044029610958 IErMin=16 ErrMin= 2.51D-09 - ErrMax= 2.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-15 BMatP= 6.03D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-06 0.406D-05 0.390D-05-0.252D-05-0.759D-05-0.113D-03 - Coeff-Com: -0.623D-05 0.249D-03 0.182D-02 0.153D-02-0.661D-02-0.259D-01 - Coeff-Com: -0.444D-01 0.810D-01 0.291D+00 0.701D+00 - Coeff: -0.168D-06 0.406D-05 0.390D-05-0.252D-05-0.759D-05-0.113D-03 - Coeff: -0.623D-05 0.249D-03 0.182D-02 0.153D-02-0.661D-02-0.259D-01 - Coeff: -0.444D-01 0.810D-01 0.291D+00 0.701D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=2.30D-08 MaxDP=2.34D-06 DE= 2.27D-13 OVMax= 2.85D-07 - - Cycle 17 Pass 1 IDiag 1: - RMSU= 1.10D-09 CP: 9.77D-01 1.25D+00 2.20D+00 1.94D+00 1.69D+00 - CP: 2.09D+00 1.87D+00 1.98D+00 2.00D+00 2.26D+00 - CP: 1.97D+00 1.94D+00 2.34D+00 1.99D+00 1.43D+00 - CP: 1.44D+00 - E= -916.044029610954 Delta-E= 0.000000000003 Rises=F Damp=F - DIIS: error= 6.25D-10 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=15 EnMin= -916.044029610958 IErMin=17 ErrMin= 6.25D-10 - ErrMax= 6.25D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 6.38D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.26D-15 - Inversion failed. Reducing to 16 matrices. - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.47D-15 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: 0.204D-06 0.676D-06 0.187D-05-0.809D-05-0.132D-04-0.316D-04 - Coeff-Com: 0.590D-04 0.382D-03 0.107D-02-0.891D-04-0.429D-02-0.146D-01 - Coeff-Com: 0.170D-02 0.158D+00 0.857D+00 - Coeff: 0.204D-06 0.676D-06 0.187D-05-0.809D-05-0.132D-04-0.316D-04 - Coeff: 0.590D-04 0.382D-03 0.107D-02-0.891D-04-0.429D-02-0.146D-01 - Coeff: 0.170D-02 0.158D+00 0.857D+00 - Gap= 0.034 Goal= None Shift= 0.000 - RMSDP=3.97D-09 MaxDP=3.32D-07 DE= 3.41D-12 OVMax= 4.82D-08 - - Error on total polarization charges = 0.04396 - SCF Done: E(RB3LYP) = -916.044029611 A.U. after 17 cycles - NFock= 17 Conv=0.40D-08 -V/T= 2.0030 - KE= 9.132820139539D+02 PE=-4.273873086688D+03 EE= 1.388401467531D+03 - Leave Link 502 at Mon Mar 18 17:57:34 2024, MaxMem= 13421772800 cpu: 761.8 elap: 28.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 206 - Leave Link 701 at Mon Mar 18 17:57:35 2024, MaxMem= 13421772800 cpu: 31.9 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:57:35 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:57:38 2024, MaxMem= 13421772800 cpu: 84.3 elap: 3.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-7.45443986D+00 5.25256005D+00 6.72214069D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.020772075 0.097822362 -0.011817400 - 2 1 -0.003083624 0.011067978 0.003908866 - 3 1 0.024603997 0.040110014 0.000729182 - 4 8 -0.001825872 -0.084458686 0.024614332 - 5 1 -0.026904861 -0.004868115 0.016313822 - 6 1 0.028313036 0.024038427 -0.008436337 - 7 8 -0.023676104 -0.147889662 -0.015878943 - 8 1 -0.003472006 -0.019728312 -0.004159178 - 9 1 0.037446426 -0.024217338 -0.016956668 - 10 8 0.105852563 -0.101308180 0.002035154 - 11 1 0.007612290 -0.020587848 0.006125080 - 12 1 0.014575495 0.002142788 0.006584194 - 13 8 -0.011261735 -0.008401557 -0.007644397 - 14 1 -0.017856187 -0.023842417 0.005417897 - 15 1 0.007968425 -0.002401089 -0.001398109 - 16 8 -0.061538810 0.029122156 -0.011569954 - 17 1 -0.023982433 0.003065908 -0.005115478 - 18 1 0.013882113 0.003022231 -0.001575366 - 19 8 0.051708699 0.147796110 0.025507631 - 20 1 0.001164878 0.010992039 -0.005164773 - 21 1 0.009557986 -0.004357187 -0.005420487 - 22 8 -0.044610386 0.030133581 0.008757077 - 23 1 -0.037369225 0.000404323 0.001674772 - 24 1 0.001587727 -0.007694496 -0.001399431 - 25 8 0.100395650 0.485600574 0.059645229 - 26 1 0.083192715 0.039995540 -0.002813734 - 27 1 -0.033596614 0.115174371 -0.050329864 - 28 8 -0.238480257 -0.393318035 -0.052687084 - 29 1 0.101651763 -0.194823382 -0.003357284 - 30 1 -0.014935163 -0.029609001 0.045224513 - 31 8 -0.020257356 0.028638656 -0.005907388 - 32 1 0.000353440 0.012359844 0.008425884 - 33 1 -0.005460463 0.008530373 0.000968375 - 34 8 -0.001978313 -0.007446062 0.005332072 - 35 1 -0.003525884 -0.013253778 -0.009842416 - 36 1 0.004720165 -0.001812132 0.000210211 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.485600574 RMS 0.077564025 - Leave Link 716 at Mon Mar 18 17:57:38 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.410406516 RMS 0.046206546 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .46207D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -2.10D-01 DEPred=-2.20D-01 R= 9.54D-01 - TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4103D-01 - Trust test= 9.54D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.15793245 RMS(Int)= 0.00231399 - Iteration 2 RMS(Cart)= 0.00402228 RMS(Int)= 0.00082665 - Iteration 3 RMS(Cart)= 0.00001533 RMS(Int)= 0.00082663 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082663 - ITry= 1 IFail=0 DXMaxC= 6.72D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83888 0.01617 0.01169 0.00000 0.01147 1.85036 - R2 1.88745 0.10169 0.10881 0.00000 0.10850 1.99595 - R3 2.77821 0.01391 0.00723 0.00000 0.00723 2.78544 - R4 3.45217 0.01894 0.01999 0.00000 0.01969 3.47186 - R5 2.46960 0.13417 0.17712 0.00000 0.17758 2.64718 - R6 2.57001 0.04751 0.04126 0.00000 0.03984 2.60985 - R7 1.83511 0.00116 0.00416 0.00000 0.00438 1.83949 - R8 1.88082 0.07782 0.09556 0.00000 0.09557 1.97639 - R9 2.50476 0.05623 0.08434 0.00000 0.08513 2.58989 - R10 2.37253 0.03272 0.04092 0.00000 0.04115 2.41367 - R11 2.62714 0.05555 0.09738 0.00000 0.09832 2.72546 - R12 2.99213 0.07920 0.10650 0.00000 0.10797 3.10009 - R13 1.83495 0.00154 0.00384 0.00000 0.00385 1.83880 - R14 1.84780 0.02549 0.02955 0.00000 0.02986 1.87765 - R15 3.36386 0.14890 0.18368 0.00000 0.18390 3.54776 - R16 3.30869 0.05359 0.07333 0.00000 0.07340 3.38209 - R17 1.83751 0.00734 0.00894 0.00000 0.00894 1.84645 - R18 1.83258 -0.00039 -0.00091 0.00000 -0.00138 1.83120 - R19 2.69684 0.10074 0.13698 0.00000 0.13725 2.83409 - R20 3.67568 0.00894 0.01130 0.00000 0.01187 3.68755 - R21 3.42004 0.01915 0.02367 0.00000 0.02319 3.44323 - R22 1.83332 0.00367 0.00057 0.00000 0.00057 1.83389 - R23 1.83172 -0.00276 -0.00263 0.00000 -0.00263 1.82910 - R24 3.24489 0.02416 0.03884 0.00000 0.03714 3.28203 - R25 1.86425 0.05482 0.06244 0.00000 0.06273 1.92699 - R26 1.83323 0.00356 0.00041 0.00000 -0.00137 1.83186 - R27 3.55804 0.05091 0.07720 0.00000 0.07741 3.63546 - R28 1.83200 -0.00262 -0.00207 0.00000 -0.00207 1.82993 - R29 1.83476 0.00321 0.00346 0.00000 0.00338 1.83815 - R30 3.31969 0.03273 0.04500 0.00000 0.04496 3.36465 - R31 3.02135 0.02127 0.02678 0.00000 0.02687 3.04822 - R32 1.85512 0.04411 0.04417 0.00000 0.04416 1.89928 - R33 1.83256 -0.00133 -0.00094 0.00000 -0.00094 1.83162 - R34 1.86864 0.08325 0.07122 0.00000 0.07122 1.93986 - R35 1.88492 0.12966 0.10379 0.00000 0.10379 1.98871 - R36 2.21326 0.41041 0.20135 0.00000 0.20277 2.41603 - R37 2.18987 0.24168 0.21157 0.00000 0.21307 2.40294 - R38 1.86356 0.09558 0.06105 0.00000 0.05738 1.92094 - R39 1.85480 0.05399 0.04352 0.00000 0.04352 1.89832 - R40 1.84666 0.02717 0.02726 0.00000 0.02726 1.87392 - R41 1.83686 0.00762 0.00763 0.00000 0.00763 1.84449 - R42 1.83160 -0.00246 -0.00287 0.00000 -0.00287 1.82872 - R43 1.83252 -0.00110 -0.00101 0.00000 -0.00101 1.83151 - A1 1.90549 -0.01454 -0.01027 0.00000 -0.01064 1.89485 - A2 2.58601 -0.02272 -0.02370 0.00000 -0.02349 2.56252 - A3 1.70446 0.03698 0.03469 0.00000 0.03506 1.73952 - A4 2.70808 0.02076 0.02031 0.00000 0.02072 2.72880 - A5 2.05798 0.05073 0.06429 0.00000 0.06488 2.12286 - A6 2.19368 0.01758 0.00748 0.00000 0.00707 2.20074 - A7 1.86741 -0.01265 -0.02320 0.00000 -0.02416 1.84325 - A8 2.53504 0.04208 0.08310 0.00000 0.08402 2.61906 - A9 1.88066 -0.02942 -0.05993 0.00000 -0.05989 1.82077 - A10 1.45350 0.06606 0.12969 0.00000 0.12866 1.58216 - A11 2.69802 -0.00646 -0.00346 0.00000 -0.00339 2.69464 - A12 2.44699 0.02632 0.04933 0.00000 0.04906 2.49605 - A13 1.85739 0.04257 0.05099 0.00000 0.05020 1.90759 - A14 1.28024 -0.03658 -0.04968 0.00000 -0.04861 1.23163 - A15 1.91800 0.01246 0.01473 0.00000 0.01492 1.93291 - A16 1.47601 -0.02499 -0.03023 0.00000 -0.03028 1.44573 - A17 2.70724 0.01721 0.02096 0.00000 0.02117 2.72841 - A18 1.66602 0.02601 0.03110 0.00000 0.03114 1.69716 - A19 1.80046 0.00581 0.00832 0.00000 0.00933 1.80979 - A20 1.91243 0.00250 0.00360 0.00000 0.00343 1.91586 - A21 1.79262 0.04249 0.05452 0.00000 0.05459 1.84720 - A22 2.64619 0.00411 0.00839 0.00000 0.00845 2.65464 - A23 1.74924 -0.02024 -0.02425 0.00000 -0.02451 1.72473 - A24 1.84298 -0.04709 -0.06356 0.00000 -0.06375 1.77923 - A25 1.90266 -0.01352 -0.01594 0.00000 -0.01594 1.88672 - A26 2.12361 -0.00925 0.00932 0.00000 0.00999 2.13360 - A27 1.52455 0.02433 0.02376 0.00000 0.02355 1.54810 - A28 2.57559 -0.01473 -0.03305 0.00000 -0.03333 2.54226 - A29 2.33531 0.01530 0.01527 0.00000 0.01610 2.35141 - A30 1.97648 0.02287 0.03285 0.00000 0.03333 2.00981 - A31 1.88987 -0.03347 -0.04153 0.00000 -0.04316 1.84671 - A32 1.80397 0.05606 0.07722 0.00000 0.07748 1.88144 - A33 1.35571 -0.01253 -0.01138 0.00000 -0.01231 1.34340 - A34 1.65781 0.02978 0.03643 0.00000 0.03692 1.69473 - A35 1.87511 0.00582 0.00782 0.00000 0.00930 1.88441 - A36 1.05516 0.01416 0.01420 0.00000 0.01423 1.06939 - A37 2.69005 -0.01287 -0.01576 0.00000 -0.01574 2.67431 - A38 1.39532 0.00431 0.00553 0.00000 0.00549 1.40081 - A39 1.76965 0.00112 0.00089 0.00000 0.00081 1.77046 - A40 1.63552 -0.02699 -0.02989 0.00000 -0.02991 1.60562 - A41 1.79542 0.01211 0.01369 0.00000 0.01376 1.80918 - A42 2.80073 0.01519 0.01458 0.00000 0.01457 2.81530 - A43 1.91233 0.00291 0.00341 0.00000 0.00362 1.91595 - A44 1.82217 0.01185 0.01495 0.00000 0.01501 1.83718 - A45 1.50563 0.02598 0.02902 0.00000 0.02905 1.53468 - A46 1.90870 -0.00414 -0.00387 0.00000 -0.00370 1.90500 - A47 2.27301 -0.02514 -0.05693 0.00000 -0.05577 2.21724 - A48 1.89482 -0.03747 -0.03163 0.00000 -0.03079 1.86402 - A49 2.03568 -0.02522 -0.00215 0.00000 0.00115 2.03682 - A50 1.16174 0.06612 0.05786 0.00000 0.05528 1.21701 - A51 2.23691 0.06607 0.03900 0.00000 0.03512 2.27204 - A52 2.70157 0.01752 0.00394 0.00000 0.00486 2.70644 - A53 2.48153 -0.01384 -0.02076 0.00000 -0.02102 2.46051 - A54 1.90054 0.02338 -0.02018 0.00000 -0.01816 1.88238 - A55 2.54298 -0.07133 -0.01438 0.00000 -0.01295 2.53003 - A56 2.59257 -0.05618 -0.01059 0.00000 -0.00915 2.58342 - A57 1.91393 0.00625 0.00660 0.00000 0.00660 1.92052 - A58 1.83595 0.03800 0.04251 0.00000 0.04240 1.87835 - A59 1.64937 0.03085 0.03390 0.00000 0.03402 1.68339 - A60 1.90589 -0.00834 -0.00948 0.00000 -0.00948 1.89642 - A61 1.07263 0.04123 0.05340 0.00000 0.05372 1.12635 - A62 2.65688 0.02391 0.02978 0.00000 0.02964 2.68652 - A63 1.36367 0.02688 0.03506 0.00000 0.03569 1.39936 - A64 2.45079 0.01178 0.01502 0.00000 0.01503 2.46582 - A65 1.63348 -0.02053 -0.02780 0.00000 -0.02800 1.60548 - A66 3.33416 0.03663 0.06976 0.00000 0.06876 3.40293 - A67 2.96608 -0.01535 0.00434 0.00000 0.00440 2.97048 - A68 3.04236 -0.00886 -0.02760 0.00000 -0.02760 3.01476 - A69 3.15420 0.00564 0.00568 0.00000 0.00450 3.15871 - D1 2.65699 0.02170 0.02713 0.00000 0.02716 2.68415 - D2 0.11116 0.00788 0.00968 0.00000 0.00963 0.12079 - D3 1.00388 -0.00826 -0.01381 0.00000 -0.01375 0.99013 - D4 2.24338 0.00831 0.01466 0.00000 0.01392 2.25730 - D5 -2.44097 -0.01489 -0.01927 0.00000 -0.01875 -2.45972 - D6 -1.20147 0.00168 0.00919 0.00000 0.00892 -1.19255 - D7 -0.12141 0.00500 -0.00007 0.00000 -0.00041 -0.12182 - D8 -3.13965 0.00032 0.00388 0.00000 0.00392 -3.13574 - D9 -2.69876 -0.00155 -0.01124 0.00000 -0.01128 -2.71004 - D10 0.56618 -0.00624 -0.00729 0.00000 -0.00695 0.55923 - D11 -3.08060 0.00518 0.00762 0.00000 0.00749 -3.07311 - D12 -3.13857 0.00438 0.00605 0.00000 0.00604 -3.13253 - D13 -1.14099 0.01125 0.01476 0.00000 0.01478 -1.12621 - D14 -0.07417 0.00847 0.00966 0.00000 0.00973 -0.06444 - D15 -0.98553 0.00952 0.01724 0.00000 0.01734 -0.96819 - D16 2.17204 0.00935 0.02136 0.00000 0.02184 2.19388 - D17 1.44041 -0.04133 -0.08255 0.00000 -0.08226 1.35815 - D18 -0.92328 -0.00903 -0.01053 0.00000 -0.01064 -0.93392 - D19 2.20875 -0.00826 -0.01183 0.00000 -0.01162 2.19713 - D20 1.11466 0.00804 0.01650 0.00000 0.01495 1.12961 - D21 2.57236 0.00481 0.00564 0.00000 0.00670 2.57906 - D22 -2.01088 0.00778 0.02045 0.00000 0.01925 -1.99163 - D23 -0.55318 0.00455 0.00959 0.00000 0.01100 -0.54218 - D24 1.22995 0.01664 0.04806 0.00000 0.04685 1.27680 - D25 2.68765 0.01340 0.03720 0.00000 0.03860 2.72625 - D26 -2.16481 0.01097 0.01424 0.00000 0.01267 -2.15213 - D27 -2.59891 0.00400 0.00754 0.00000 0.00795 -2.59096 - D28 1.87667 -0.02098 -0.02878 0.00000 -0.02848 1.84820 - D29 -1.45446 0.02248 0.02351 0.00000 0.02197 -1.43249 - D30 1.41906 0.02082 0.01539 0.00000 0.01429 1.43336 - D31 -3.12748 0.00324 0.00999 0.00000 0.00989 -3.11759 - D32 -0.25396 0.00157 0.00187 0.00000 0.00221 -0.25175 - D33 0.74614 -0.00805 -0.02150 0.00000 -0.02119 0.72494 - D34 -1.91107 -0.01292 -0.02979 0.00000 -0.02929 -1.94036 - D35 -3.12136 0.01060 0.01906 0.00000 0.01892 -3.10244 - D36 0.50462 0.00574 0.01077 0.00000 0.01083 0.51544 - D37 2.77811 0.01109 0.01342 0.00000 0.01375 2.79186 - D38 0.00002 -0.00000 0.00004 0.00000 0.00005 0.00007 - D39 2.69625 -0.00006 -0.00063 0.00000 -0.00088 2.69537 - D40 -1.44467 -0.00872 -0.01165 0.00000 -0.01157 -1.45624 - D41 -3.11630 0.00098 0.00137 0.00000 0.00135 -3.11495 - D42 -0.00004 0.00000 -0.00008 0.00000 -0.00009 -0.00013 - D43 1.93806 -0.00236 -0.00233 0.00000 -0.00248 1.93558 - D44 2.76068 -0.00693 -0.00954 0.00000 -0.00969 2.75099 - D45 0.94346 0.00548 0.00724 0.00000 0.00742 0.95088 - D46 -2.22347 0.00450 0.00579 0.00000 0.00599 -2.21748 - D47 -0.28537 0.00214 0.00353 0.00000 0.00359 -0.28178 - D48 0.53725 -0.00244 -0.00367 0.00000 -0.00362 0.53363 - D49 -0.00004 -0.00000 -0.00008 0.00000 -0.00009 -0.00013 - D50 3.14132 0.00087 -0.00055 0.00000 -0.00020 3.14112 - D51 -1.17081 0.00941 0.01168 0.00000 0.01087 -1.15994 - D52 0.03740 0.00720 0.00819 0.00000 0.00793 0.04533 - D53 -2.64469 -0.00778 -0.01116 0.00000 -0.01023 -2.65491 - D54 -3.13998 0.00274 0.00323 0.00000 0.00255 -3.13742 - D55 0.41954 -0.02065 -0.02941 0.00000 -0.02713 0.39241 - D56 -0.07575 -0.01013 -0.01502 0.00000 -0.01435 -0.09010 - D57 -1.62154 0.00194 0.00216 0.00000 0.00211 -1.61943 - D58 2.03604 -0.00714 -0.01038 0.00000 -0.01033 2.02571 - D59 0.41386 0.00451 0.00733 0.00000 0.00645 0.42031 - D60 2.27764 0.00414 0.00780 0.00000 0.00798 2.28562 - D61 3.12162 0.00980 0.02084 0.00000 0.01978 3.14140 - D62 -1.29778 0.00943 0.02131 0.00000 0.02131 -1.27647 - D63 2.70106 -0.00620 -0.01004 0.00000 -0.00974 2.69132 - D64 -0.90799 0.00901 0.01231 0.00000 0.01176 -0.89623 - D65 -0.39398 -0.00660 -0.01371 0.00000 -0.01340 -0.40739 - D66 -1.98940 -0.03335 -0.04748 0.00000 -0.04715 -2.03655 - D67 3.10939 -0.01984 -0.03073 0.00000 -0.02981 3.07958 - D68 1.51397 -0.04659 -0.06450 0.00000 -0.06356 1.45041 - D69 -2.38927 -0.01503 -0.02314 0.00000 -0.02159 -2.41086 - D70 -1.93042 -0.01314 -0.02091 0.00000 -0.01996 -1.95038 - D71 0.52857 0.00003 -0.00362 0.00000 -0.00334 0.52522 - D72 -1.01694 -0.01900 -0.02391 0.00000 -0.02289 -1.03983 - D73 -0.55809 -0.01711 -0.02168 0.00000 -0.02125 -0.57934 - D74 1.90090 -0.00394 -0.00439 0.00000 -0.00464 1.89626 - D75 0.05055 0.00102 0.00171 0.00000 0.00165 0.05220 - D76 0.00002 -0.00000 0.00004 0.00000 0.00005 0.00007 - D77 -1.83373 -0.00307 -0.00369 0.00000 -0.00376 -1.83749 - D78 -3.01291 -0.00291 -0.00165 0.00000 -0.00181 -3.01472 - D79 0.02874 -0.00904 -0.01234 0.00000 -0.01248 0.01626 - D80 0.38703 0.00094 0.00021 0.00000 0.00025 0.38728 - D81 3.13559 -0.00823 -0.01201 0.00000 -0.01203 3.12356 - D82 0.80172 0.00233 0.00584 0.00000 0.00741 0.80913 - D83 1.52882 -0.00441 0.00645 0.00000 0.00511 1.53393 - D84 -2.17286 -0.01184 0.00688 0.00000 0.00694 -2.16592 - D85 0.06251 -0.00469 -0.01342 0.00000 -0.01172 0.05079 - D86 1.52698 0.03658 0.03296 0.00000 0.03105 1.55802 - D87 0.62838 0.02128 0.01446 0.00000 0.01476 0.64314 - D88 -2.54236 -0.00308 -0.00335 0.00000 -0.00362 -2.54598 - D89 -1.98418 -0.00696 -0.00958 0.00000 -0.00932 -1.99350 - D90 1.96153 -0.00326 -0.00416 0.00000 -0.00423 1.95730 - D91 2.85064 0.01049 0.01292 0.00000 0.01323 2.86386 - D92 1.52991 -0.00402 -0.00491 0.00000 -0.00515 1.52476 - Item Value Threshold Converged? - Maximum Force 0.410407 0.000450 NO - RMS Force 0.046207 0.000300 NO - Maximum Displacement 0.672408 0.001800 NO - RMS Displacement 0.158922 0.001200 NO - Predicted change in Energy=-2.684297D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:57:39 2024, MaxMem= 13421772800 cpu: 5.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.613604 2.597125 0.004149 - 2 1 0 0.365231 2.573154 0.012706 - 3 1 0 -0.967434 1.719189 -0.464480 - 4 8 0 -0.616243 0.445427 0.000836 - 5 1 0 0.356995 0.428338 0.008102 - 6 1 0 -0.894212 -0.505399 0.336231 - 7 8 0 1.853603 1.410265 -0.116407 - 8 1 0 2.826537 1.421053 -0.105798 - 9 1 0 1.515271 0.564280 -0.512772 - 10 8 0 1.713367 -3.028895 -0.060642 - 11 1 0 2.689598 -3.001324 -0.091209 - 12 1 0 1.418971 -3.219837 0.842627 - 13 8 0 -2.506568 -1.826690 -0.076014 - 14 1 0 -1.541177 -1.727755 -0.072884 - 15 1 0 -2.772927 -2.204315 0.774464 - 16 8 0 0.241236 -1.596158 -0.124461 - 17 1 0 1.260528 -1.602166 -0.153333 - 18 1 0 -0.045821 -2.229341 -0.800013 - 19 8 0 2.065443 3.268514 0.046825 - 20 1 0 3.030787 3.192252 0.049936 - 21 1 0 1.765084 3.610328 -0.812886 - 22 8 0 -2.918713 0.992930 0.040238 - 23 1 0 -1.922833 0.857472 0.037529 - 24 1 0 -3.200658 1.296540 -0.835990 - 25 8 0 -2.272135 4.620766 -0.109452 - 26 1 0 -1.246015 4.625603 -0.080878 - 27 1 0 -2.567807 5.518898 -0.571448 - 28 8 0 -2.841983 3.476435 -0.090446 - 29 1 0 -1.826553 3.430108 -0.082699 - 30 1 0 -3.186648 2.786833 0.553582 - 31 8 0 0.749232 5.134441 -0.044877 - 32 1 0 1.733577 5.016413 -0.023038 - 33 1 0 0.517285 5.908608 -0.592201 - 34 8 0 -0.950096 -4.048181 0.000425 - 35 1 0 0.015479 -3.990097 -0.027363 - 36 1 0 -1.264257 -4.396835 -0.847561 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.979166 0.000000 - 3 H 1.056210 1.653166 0.000000 - 4 O 2.151702 2.343214 1.400829 0.000000 - 5 H 2.376071 2.144836 1.908858 0.973415 0.000000 - 6 H 3.132838 3.341908 2.365436 1.045862 1.595321 - 7 O 2.740490 1.893207 2.859167 2.654205 1.794302 - 8 H 3.637280 2.720185 3.822532 3.579937 2.664037 - 9 H 2.988608 2.373667 2.738608 2.195740 1.277261 - 10 O 6.088604 5.762447 5.467548 4.183513 3.714422 - 11 H 6.500990 6.040553 5.983014 4.776731 4.148914 - 12 H 6.218638 5.946249 5.638921 4.276082 3.890168 - 13 O 4.812471 5.254876 3.884983 2.956645 3.645849 - 14 H 4.423902 4.705266 3.516241 2.362976 2.873735 - 15 H 5.320704 5.766500 4.493181 3.502988 4.161080 - 16 O 4.281462 4.173410 3.545141 2.217892 2.032132 - 17 H 4.601219 4.273455 4.011486 2.781848 2.228313 - 18 H 4.925833 4.888091 4.068518 2.849759 2.806879 - 19 O 2.762223 1.837229 3.443862 3.894018 3.314648 - 20 H 3.692947 2.736760 4.291888 4.565992 3.845794 - 21 H 2.711510 1.927932 3.341324 4.043447 3.575164 - 22 O 2.808607 3.644469 2.142354 2.366997 3.324163 - 23 H 2.177519 2.859968 1.381071 1.370512 2.320051 - 24 H 3.014997 3.881442 2.303029 2.846729 3.758079 - 25 O 2.618922 3.341158 3.201162 4.493060 4.950009 - 26 H 2.126475 2.611019 2.944826 4.228139 4.493839 - 27 H 3.561878 4.197780 4.124370 5.465914 5.899504 - 28 O 2.397459 3.333584 2.596488 3.761550 4.419736 - 29 H 1.473991 2.355290 1.952201 3.221823 3.713051 - 30 H 2.637882 3.599173 2.664812 3.520609 4.291555 - 31 O 2.880572 2.590553 3.845381 4.884001 4.722717 - 32 H 3.370898 2.800565 4.285092 5.139663 4.790238 - 33 H 3.549713 3.393271 4.446564 5.610965 5.515380 - 34 O 6.653821 6.750727 5.786104 4.505994 4.663451 - 35 H 6.617268 6.572686 5.809745 4.480374 4.431756 - 36 H 7.075609 7.209441 6.135194 4.958549 5.161677 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.380109 0.000000 - 8 H 4.213143 0.973051 0.000000 - 9 H 2.769590 0.993612 1.618365 0.000000 - 10 O 3.650344 4.441725 4.587289 3.626923 0.000000 - 11 H 4.388170 4.490172 4.424521 3.777604 0.977098 - 12 H 3.602142 4.748315 4.941519 4.020687 0.969032 - 13 O 2.124958 5.430525 6.244255 4.699222 4.387868 - 14 H 1.442253 4.623159 5.384515 3.845621 3.505021 - 15 H 2.570591 5.938319 6.728458 5.264100 4.637259 - 16 O 1.640499 3.411506 3.973372 2.538000 2.055231 - 17 H 2.466875 3.070479 3.405069 2.210787 1.499737 - 18 H 2.232217 4.161954 4.696568 3.213073 2.068985 - 19 O 4.804761 1.877395 2.003914 2.815798 6.308159 - 20 H 5.400018 2.142173 1.789725 3.085395 6.360070 - 21 H 5.033044 2.309371 2.533689 3.070974 6.681903 - 22 O 2.535982 4.793090 5.763029 4.488850 6.135260 - 23 H 1.733407 3.819784 4.784839 3.494189 5.323104 - 24 H 3.152900 5.106495 6.072542 4.783374 6.592283 - 25 O 5.326806 5.227722 6.019520 5.564368 8.625770 - 26 H 5.159934 4.466239 5.182223 4.930069 8.206685 - 27 H 6.317987 6.052834 6.790295 6.420530 9.573617 - 28 O 4.453186 5.130133 6.029673 5.257820 7.941752 - 29 H 4.066076 4.198149 5.068341 4.423316 7.365476 - 30 H 4.017623 5.267633 6.201494 5.308945 7.629555 - 31 O 5.886760 3.885130 4.255368 4.657479 8.220088 - 32 H 6.125745 3.609353 3.758727 4.484304 8.045421 - 33 H 6.632782 4.716696 5.070245 5.437291 9.032836 - 34 O 3.559101 6.137509 6.647312 5.255113 2.852492 - 35 H 3.619788 5.705309 6.098258 4.819477 1.951370 - 36 H 4.084308 6.631595 7.150708 5.696536 3.369977 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.591945 0.000000 - 13 O 5.327300 4.265514 0.000000 - 14 H 4.418345 3.439033 0.970452 0.000000 - 15 H 5.587825 4.313692 0.967916 1.569177 0.000000 - 16 O 2.823131 2.226803 2.757883 1.788009 3.203608 - 17 H 2.000936 1.906279 3.774572 2.805672 4.182362 - 18 H 2.929313 2.413496 2.596455 1.736778 3.149082 - 19 O 6.302341 6.568860 6.846859 6.163176 7.341059 - 20 H 6.204572 6.658918 7.474485 6.717470 7.958076 - 21 H 6.714871 7.036453 6.953499 6.322507 7.544754 - 22 O 6.886544 6.099732 2.851953 3.051643 3.283705 - 23 H 6.015097 5.332943 2.749247 2.615578 3.261943 - 24 H 7.329492 6.675057 3.288448 3.533067 3.877177 - 25 O 9.094799 8.718129 6.451803 6.390567 6.900278 - 26 H 8.582492 8.337022 6.574275 6.360215 7.050592 - 27 H 10.023229 9.708733 7.362532 7.335974 7.842294 - 28 O 8.518201 7.991646 5.313741 5.364326 5.746630 - 29 H 7.858690 7.457307 5.300603 5.165761 5.777290 - 30 H 8.273378 7.574652 4.705687 4.845775 5.013134 - 31 O 8.364080 8.427940 7.684956 7.234396 8.181337 - 32 H 8.074821 8.287591 8.050446 7.497353 8.548889 - 33 H 9.184598 9.284411 8.321356 7.925970 8.860745 - 34 O 3.788361 2.647251 2.713572 2.395649 2.705863 - 35 H 2.851782 1.822080 3.323164 2.746533 3.406927 - 36 H 4.260573 3.382569 2.957071 2.792991 3.116761 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 1.019718 0.000000 - 18 H 0.969377 1.586849 0.000000 - 19 O 5.198279 4.940797 5.949873 0.000000 - 20 H 5.544445 5.114839 6.291390 0.968356 0.000000 - 21 H 5.468413 5.278227 6.114023 0.972706 1.587845 - 22 O 4.088494 4.923215 4.398018 5.479063 6.343000 - 23 H 3.275628 4.027410 3.708512 4.660425 5.476285 - 24 H 4.551990 5.363832 4.731398 5.692088 6.573393 - 25 O 6.705774 7.155872 7.235835 4.546162 5.494273 - 26 H 6.397197 6.713651 6.996276 3.581026 4.512498 - 27 H 7.662542 8.095710 8.151556 5.187822 6.094559 - 28 O 5.936211 6.528915 6.393582 4.913747 5.881318 - 29 H 5.435150 5.904137 5.976196 3.897502 4.864968 - 30 H 5.605421 6.288116 6.071163 5.298422 6.250961 - 31 O 6.750212 6.756853 7.444973 2.285279 2.997762 - 32 H 6.779636 6.636742 7.501393 1.780496 2.239563 - 33 H 7.524394 7.560208 8.160055 3.126539 3.756145 - 34 O 2.728972 3.300529 2.183253 7.913891 8.262793 - 35 H 2.406520 2.695966 1.923801 7.542897 7.790006 - 36 H 3.260855 3.829708 2.486941 8.405023 8.766250 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.432913 0.000000 - 23 H 4.679974 1.005053 0.000000 - 24 H 5.478389 0.969251 1.608929 0.000000 - 25 O 4.220775 3.688043 3.782327 3.527108 0.000000 - 26 H 3.260880 4.001112 3.830263 3.933635 1.026529 - 27 H 4.740767 4.580577 4.745076 4.277709 1.052380 - 28 O 4.665289 2.488124 2.778521 2.331614 1.278508 - 29 H 3.669538 2.673530 2.577244 2.647211 1.271583 - 30 H 5.202406 1.885046 2.363466 2.037666 2.153894 - 31 O 1.986130 5.532918 5.043728 5.563899 3.065402 - 32 H 1.613049 6.151115 5.538032 6.232577 4.026131 - 33 H 2.624461 6.030750 5.644884 5.929056 3.110056 - 34 O 8.166177 5.412009 5.001302 5.859238 8.769863 - 35 H 7.838663 5.783132 5.221129 6.240669 8.909931 - 36 H 8.561120 5.707450 5.368878 6.013676 9.103722 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.669062 0.000000 - 28 O 1.966671 2.116174 0.000000 - 29 H 1.328998 2.269664 1.016516 0.000000 - 30 H 2.747666 3.018748 1.004548 1.633559 0.000000 - 31 O 2.059423 3.380508 3.955742 3.088827 4.621749 - 32 H 3.005669 4.365220 4.828232 3.898005 5.432506 - 33 H 2.239817 3.109677 4.177548 3.449077 4.977692 - 34 O 8.679211 9.719724 7.759339 7.529934 7.212875 - 35 H 8.707728 9.868657 7.994884 7.645626 7.517838 - 36 H 9.054972 10.004861 8.065409 7.884303 7.567290 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.991636 0.000000 - 33 H 0.976063 1.612242 0.000000 - 34 O 9.338647 9.453546 10.081769 0.000000 - 35 H 9.154010 9.168921 9.927498 0.967719 0.000000 - 36 H 9.774644 9.913430 10.461418 0.969194 1.573494 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.54D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.673017 -0.090801 -0.077614 - 2 1 0 1.599920 0.885558 -0.089654 - 3 1 0 0.816663 -0.486333 0.397562 - 4 8 0 -0.475783 -0.201323 -0.061430 - 5 1 0 -0.541719 0.769797 -0.072199 - 6 1 0 -1.413391 -0.527961 -0.390104 - 7 8 0 0.364592 2.314249 0.040894 - 8 1 0 0.326494 3.286448 0.026616 - 9 1 0 -0.461047 1.935507 0.443559 - 10 8 0 -4.062190 1.951360 0.012183 - 11 1 0 -4.083454 2.927859 0.038968 - 12 1 0 -4.243344 1.644149 -0.888832 - 13 8 0 -2.649722 -2.202884 0.036000 - 14 1 0 -2.599363 -1.233768 0.028703 - 15 1 0 -3.018421 -2.491245 -0.811213 - 16 8 0 -2.557058 0.553195 0.072890 - 17 1 0 -2.614027 1.571010 0.098021 - 18 1 0 -3.171124 0.237451 0.753273 - 19 8 0 2.208899 2.618351 -0.134226 - 20 1 0 2.084285 3.578636 -0.140457 - 21 1 0 2.570317 2.338951 0.724534 - 22 8 0 0.186305 -2.473580 -0.095575 - 23 1 0 0.001073 -1.485743 -0.095745 - 24 1 0 0.508740 -2.736439 0.779861 - 25 8 0 3.777939 -1.645300 0.030033 - 26 1 0 3.731126 -0.620351 -0.002371 - 27 1 0 4.692431 -1.893712 0.487744 - 28 8 0 2.663547 -2.271887 0.019977 - 29 1 0 2.566292 -1.260096 0.008746 - 30 1 0 1.988392 -2.653271 -0.618636 - 31 8 0 4.139007 1.397742 -0.048804 - 32 1 0 3.971620 2.374834 -0.073583 - 33 1 0 4.926989 1.207099 0.494739 - 34 8 0 -4.946907 -0.760088 -0.032924 - 35 1 0 -4.937178 0.207288 -0.009061 - 36 1 0 -5.274450 -1.087943 0.818289 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.7249232 0.2734518 0.1995046 - Leave Link 202 at Mon Mar 18 17:57:39 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 1016.4205579820 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2454 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.68D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 150 - GePol: Fraction of low-weight points (<1% of avg) = 6.11% - GePol: Cavity surface area = 306.743 Ang**2 - GePol: Cavity volume = 306.096 Ang**3 - Leave Link 301 at Mon Mar 18 17:57:39 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.34D-04 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 275 275 275 275 275 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:57:39 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:57:39 2024, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999880 0.000226 -0.000040 -0.015478 Ang= 1.77 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -916.531526571450 - Leave Link 401 at Mon Mar 18 17:57:40 2024, MaxMem= 13421772800 cpu: 26.3 elap: 1.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 18066348. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 890. - Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2115 492. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 300. - Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2268 123. - E= -916.289759675259 - DIIS: error= 6.35D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.289759675259 IErMin= 1 ErrMin= 6.35D-03 - ErrMax= 6.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-02 BMatP= 3.02D-02 - IDIUse=3 WtCom= 9.36D-01 WtEn= 6.35D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.390 Goal= None Shift= 0.000 - GapD= 0.390 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. - RMSDP=2.15D-02 MaxDP=2.72D+00 OVMax= 2.46D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.07D-02 CP: 7.02D-01 - E= -916.343800602665 Delta-E= -0.054040927405 Rises=F Damp=F - DIIS: error= 2.38D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -916.343800602665 IErMin= 2 ErrMin= 2.38D-03 - ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-03 BMatP= 3.02D-02 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 - Coeff-Com: 0.125D+00 0.875D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.122D+00 0.878D+00 - Gap= 0.046 Goal= None Shift= 0.000 - RMSDP=1.23D-03 MaxDP=6.68D-02 DE=-5.40D-02 OVMax= 3.19D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.21D-03 CP: 7.00D-01 1.02D+00 - E= -916.343067406773 Delta-E= 0.000733195892 Rises=F Damp=F - DIIS: error= 2.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -916.343800602665 IErMin= 2 ErrMin= 2.38D-03 - ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-03 BMatP= 4.46D-03 - IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 - Coeff-Com: -0.202D-01 0.557D+00 0.463D+00 - Coeff-En: 0.000D+00 0.541D+00 0.459D+00 - Coeff: -0.313D-02 0.543D+00 0.460D+00 - Gap= 0.049 Goal= None Shift= 0.000 - RMSDP=2.11D-03 MaxDP=2.51D-01 DE= 7.33D-04 OVMax= 4.43D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 6.07D-04 CP: 6.72D-01 1.11D+00 7.05D-01 - E= -916.347863033289 Delta-E= -0.004795626517 Rises=F Damp=F - DIIS: error= 7.58D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -916.347863033289 IErMin= 4 ErrMin= 7.58D-04 - ErrMax= 7.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 4.46D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 - Coeff-Com: -0.260D-01 0.225D+00 0.260D+00 0.541D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.258D-01 0.223D+00 0.258D+00 0.544D+00 - Gap= 0.047 Goal= None Shift= 0.000 - RMSDP=8.21D-04 MaxDP=9.23D-02 DE=-4.80D-03 OVMax= 1.06D-02 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.25D-04 CP: 6.83D-01 1.10D+00 9.43D-01 9.44D-01 - E= -916.348051535882 Delta-E= -0.000188502593 Rises=F Damp=F - DIIS: error= 3.50D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -916.348051535882 IErMin= 5 ErrMin= 3.50D-04 - ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 3.44D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03 - Coeff-Com: -0.429D-02 0.126D-01 0.692D-01 0.373D+00 0.550D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.232D+00 0.768D+00 - Coeff: -0.427D-02 0.126D-01 0.690D-01 0.372D+00 0.550D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=4.76D-04 MaxDP=5.34D-02 DE=-1.89D-04 OVMax= 1.14D-02 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.03D-04 CP: 6.77D-01 1.12D+00 9.29D-01 1.20D+00 1.03D+00 - E= -916.348134473648 Delta-E= -0.000082937765 Rises=F Damp=F - DIIS: error= 1.53D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -916.348134473648 IErMin= 6 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 9.35D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: -0.153D-03-0.236D-01 0.726D-02 0.932D-01 0.344D+00 0.580D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.826D-01 0.917D+00 - Coeff: -0.153D-03-0.235D-01 0.725D-02 0.931D-01 0.343D+00 0.580D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=2.09D-04 MaxDP=2.20D-02 DE=-8.29D-05 OVMax= 2.31D-03 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.36D-05 CP: 6.80D-01 1.12D+00 9.95D-01 1.25D+00 1.33D+00 - CP: 1.22D+00 - E= -916.348146818830 Delta-E= -0.000012345182 Rises=F Damp=F - DIIS: error= 4.64D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -916.348146818830 IErMin= 7 ErrMin= 4.64D-05 - ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.105D-02-0.198D-01-0.975D-02-0.284D-01 0.135D+00 0.307D+00 - Coeff-Com: 0.616D+00 - Coeff: 0.105D-02-0.198D-01-0.975D-02-0.284D-01 0.135D+00 0.307D+00 - Coeff: 0.616D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=1.10D-02 DE=-1.23D-05 OVMax= 1.27D-03 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 7.69D-06 CP: 6.81D-01 1.12D+00 1.03D+00 1.28D+00 1.48D+00 - CP: 1.37D+00 1.45D+00 - E= -916.348148654782 Delta-E= -0.000001835952 Rises=F Damp=F - DIIS: error= 1.28D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -916.348148654782 IErMin= 8 ErrMin= 1.28D-05 - ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 1.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.286D-03-0.359D-02-0.261D-02-0.167D-01 0.189D-01 0.143D-01 - Coeff-Com: 0.179D+00 0.810D+00 - Coeff: 0.286D-03-0.359D-02-0.261D-02-0.167D-01 0.189D-01 0.143D-01 - Coeff: 0.179D+00 0.810D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=5.31D-05 MaxDP=5.71D-03 DE=-1.84D-06 OVMax= 4.98D-04 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.79D-06 CP: 6.82D-01 1.12D+00 1.04D+00 1.29D+00 1.55D+00 - CP: 1.44D+00 1.70D+00 1.36D+00 - E= -916.348148778821 Delta-E= -0.000000124039 Rises=F Damp=F - DIIS: error= 2.98D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -916.348148778821 IErMin= 9 ErrMin= 2.98D-06 - ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 9.10D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.612D-04-0.704D-04-0.475D-03-0.620D-02-0.306D-02-0.228D-01 - Coeff-Com: 0.334D-01 0.424D+00 0.576D+00 - Coeff: 0.612D-04-0.704D-04-0.475D-03-0.620D-02-0.306D-02-0.228D-01 - Coeff: 0.334D-01 0.424D+00 0.576D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=1.59D-05 MaxDP=1.72D-03 DE=-1.24D-07 OVMax= 1.54D-04 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 6.71D-07 CP: 6.82D-01 1.12D+00 1.04D+00 1.29D+00 1.57D+00 - CP: 1.47D+00 1.79D+00 1.47D+00 1.11D+00 - E= -916.348148791322 Delta-E= -0.000000012501 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -916.348148791322 IErMin=10 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.281D-04 0.773D-03 0.278D-03 0.259D-03-0.693D-02-0.149D-01 - Coeff-Com: -0.229D-01 0.457D-01 0.281D+00 0.717D+00 - Coeff: -0.281D-04 0.773D-03 0.278D-03 0.259D-03-0.693D-02-0.149D-01 - Coeff: -0.229D-01 0.457D-01 0.281D+00 0.717D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=8.47D-06 MaxDP=9.17D-04 DE=-1.25D-08 OVMax= 9.01D-05 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.42D-07 CP: 6.82D-01 1.12D+00 1.05D+00 1.29D+00 1.58D+00 - CP: 1.49D+00 1.85D+00 1.55D+00 1.20D+00 1.50D+00 - E= -916.348148793480 Delta-E= -0.000000002158 Rises=F Damp=F - DIIS: error= 4.87D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -916.348148793480 IErMin=11 ErrMin= 4.87D-07 - ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-04 0.262D-03 0.146D-03 0.801D-03-0.193D-02-0.164D-02 - Coeff-Com: -0.970D-02-0.215D-01 0.463D-01 0.255D+00 0.732D+00 - Coeff: -0.150D-04 0.262D-03 0.146D-03 0.801D-03-0.193D-02-0.164D-02 - Coeff: -0.970D-02-0.215D-01 0.463D-01 0.255D+00 0.732D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=1.31D-06 MaxDP=1.37D-04 DE=-2.16D-09 OVMax= 1.65D-05 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.29D-07 CP: 6.82D-01 1.12D+00 1.05D+00 1.29D+00 1.59D+00 - CP: 1.49D+00 1.86D+00 1.57D+00 1.26D+00 1.65D+00 - CP: 1.07D+00 - E= -916.348148793662 Delta-E= -0.000000000182 Rises=F Damp=F - DIIS: error= 1.29D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -916.348148793662 IErMin=12 ErrMin= 1.29D-07 - ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.57D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.573D-05 0.754D-04 0.487D-04 0.376D-03-0.505D-03 0.344D-03 - Coeff-Com: -0.331D-02-0.159D-01 0.103D-02 0.746D-01 0.368D+00 0.576D+00 - Coeff: -0.573D-05 0.754D-04 0.487D-04 0.376D-03-0.505D-03 0.344D-03 - Coeff: -0.331D-02-0.159D-01 0.103D-02 0.746D-01 0.368D+00 0.576D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=4.00D-07 MaxDP=4.13D-05 DE=-1.82D-10 OVMax= 5.13D-06 - - Cycle 13 Pass 1 IDiag 1: - RMSU= 2.59D-08 CP: 6.82D-01 1.12D+00 1.05D+00 1.29D+00 1.59D+00 - CP: 1.49D+00 1.86D+00 1.58D+00 1.28D+00 1.72D+00 - CP: 1.15D+00 1.21D+00 - E= -916.348148793674 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 5.43D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -916.348148793674 IErMin=13 ErrMin= 5.43D-08 - ErrMax= 5.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.27D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.254D-06-0.657D-05-0.231D-05 0.304D-04 0.575D-04 0.385D-03 - Coeff-Com: -0.379D-04-0.427D-02-0.622D-02-0.491D-02 0.447D-01 0.292D+00 - Coeff-Com: 0.678D+00 - Coeff: -0.254D-06-0.657D-05-0.231D-05 0.304D-04 0.575D-04 0.385D-03 - Coeff: -0.379D-04-0.427D-02-0.622D-02-0.491D-02 0.447D-01 0.292D+00 - Coeff: 0.678D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=1.92D-05 DE=-1.28D-11 OVMax= 2.82D-06 - - Cycle 14 Pass 1 IDiag 1: - RMSU= 1.34D-08 CP: 6.82D-01 1.12D+00 1.05D+00 1.29D+00 1.59D+00 - CP: 1.49D+00 1.86D+00 1.58D+00 1.29D+00 1.76D+00 - CP: 1.20D+00 1.37D+00 1.37D+00 - E= -916.348148793676 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 8.81D-09 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -916.348148793676 IErMin=14 ErrMin= 8.81D-09 - ErrMax= 8.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 2.02D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.299D-06-0.707D-05-0.355D-05-0.149D-04 0.585D-04 0.108D-03 - Coeff-Com: 0.191D-03-0.501D-03-0.178D-02-0.604D-02-0.171D-01 0.474D-01 - Coeff-Com: 0.219D+00 0.759D+00 - Coeff: 0.299D-06-0.707D-05-0.355D-05-0.149D-04 0.585D-04 0.108D-03 - Coeff: 0.191D-03-0.501D-03-0.178D-02-0.604D-02-0.171D-01 0.474D-01 - Coeff: 0.219D+00 0.759D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=3.66D-08 MaxDP=3.47D-06 DE=-1.59D-12 OVMax= 7.88D-07 - - Cycle 15 Pass 1 IDiag 1: - RMSU= 2.96D-09 CP: 6.82D-01 1.12D+00 1.05D+00 1.29D+00 1.59D+00 - CP: 1.49D+00 1.86D+00 1.58D+00 1.29D+00 1.78D+00 - CP: 1.21D+00 1.46D+00 1.58D+00 1.24D+00 - E= -916.348148793664 Delta-E= 0.000000000012 Rises=F Damp=F - DIIS: error= 3.97D-09 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=14 EnMin= -916.348148793676 IErMin=15 ErrMin= 3.97D-09 - ErrMax= 3.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 7.33D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.199D-06-0.385D-05-0.187D-05-0.906D-05 0.323D-04 0.457D-04 - Coeff-Com: 0.110D-03-0.870D-04-0.579D-03-0.277D-02-0.126D-01 0.776D-02 - Coeff-Com: 0.759D-01 0.377D+00 0.555D+00 - Coeff: 0.199D-06-0.385D-05-0.187D-05-0.906D-05 0.323D-04 0.457D-04 - Coeff: 0.110D-03-0.870D-04-0.579D-03-0.277D-02-0.126D-01 0.776D-02 - Coeff: 0.759D-01 0.377D+00 0.555D+00 - Gap= 0.048 Goal= None Shift= 0.000 - RMSDP=6.04D-09 MaxDP=3.39D-07 DE= 1.18D-11 OVMax= 1.85D-07 - - Error on total polarization charges = 0.03115 - SCF Done: E(RB3LYP) = -916.348148794 A.U. after 15 cycles - NFock= 15 Conv=0.60D-08 -V/T= 2.0049 - KE= 9.118411829446D+02 PE=-4.195978592778D+03 EE= 1.351368703058D+03 - Leave Link 502 at Mon Mar 18 17:58:02 2024, MaxMem= 13421772800 cpu: 595.7 elap: 22.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 213 - Leave Link 701 at Mon Mar 18 17:58:03 2024, MaxMem= 13421772800 cpu: 32.0 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:58:04 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:58:06 2024, MaxMem= 13421772800 cpu: 79.3 elap: 2.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.93638765D+00 6.29697654D+00 1.01117041D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.016173589 0.016138473 -0.028777767 - 2 1 -0.007855191 0.005315897 0.002987304 - 3 1 0.037932749 0.062430539 0.021236191 - 4 8 -0.005521742 -0.083468256 0.027390248 - 5 1 -0.026838043 -0.000471283 0.015056317 - 6 1 0.026036967 0.054216627 -0.020285947 - 7 8 -0.024635764 -0.116397962 -0.017853312 - 8 1 -0.007464296 -0.019184215 -0.004713552 - 9 1 0.041953933 -0.002882365 -0.008441874 - 10 8 0.070776921 -0.052630744 -0.003100186 - 11 1 -0.000257665 -0.015240243 0.006425094 - 12 1 0.013586354 0.002275844 0.007497308 - 13 8 -0.011255966 0.006702812 -0.006384035 - 14 1 -0.014244937 -0.020101237 0.005038551 - 15 1 0.005895060 -0.002265559 0.000205143 - 16 8 -0.010334027 0.019590016 -0.008375281 - 17 1 -0.042115261 -0.004325895 -0.001214485 - 18 1 0.010166783 0.000583973 -0.002162526 - 19 8 0.039547643 0.104850262 0.018456635 - 20 1 0.000851872 0.009238413 -0.005658478 - 21 1 0.009795393 -0.006580823 -0.003216237 - 22 8 -0.013606381 -0.003581415 0.005708204 - 23 1 -0.048738240 0.000240663 0.003567075 - 24 1 0.001444866 -0.003990570 -0.000825770 - 25 8 0.112845690 0.419948915 0.009660142 - 26 1 0.042801035 0.036295719 -0.000423554 - 27 1 -0.002763374 0.077724952 -0.027107624 - 28 8 -0.181971435 -0.349815402 -0.007822332 - 29 1 0.026511504 -0.135627008 0.002001766 - 30 1 -0.008719780 -0.019693078 0.021628067 - 31 8 -0.001549630 0.024707696 -0.007218893 - 32 1 -0.013910394 0.013201222 0.007363740 - 33 1 -0.000720675 0.002096625 0.003742825 - 34 8 -0.003854882 -0.005500623 0.004972880 - 35 1 -0.001484491 -0.011741614 -0.009121651 - 36 1 0.003868991 -0.002060355 -0.000233986 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.419948915 RMS 0.063849826 - Leave Link 716 at Mon Mar 18 17:58:07 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.363599452 RMS 0.035382086 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .35382D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 - ITU= 0 1 0 - Use linear search instead of GDIIS. - Linear search step of 1.202 exceeds DXMaxT= 0.505 scaled by 0.840 - Quartic linear search produced a step of 1.67915. - Iteration 1 RMS(Cart)= 0.24499853 RMS(Int)= 0.01763076 - Iteration 2 RMS(Cart)= 0.02887768 RMS(Int)= 0.00220565 - Iteration 3 RMS(Cart)= 0.00021084 RMS(Int)= 0.00219406 - Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00219406 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219406 - ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85036 0.01136 0.01927 0.00000 0.01872 1.86908 - R2 1.99595 0.03010 0.18219 0.00000 0.18138 2.17733 - R3 2.78544 0.02574 0.01214 0.00000 0.01214 2.79757 - R4 3.47186 0.02111 0.03305 0.00000 0.03231 3.50417 - R5 2.64718 0.08221 0.29819 0.00000 0.29972 2.94690 - R6 2.60985 0.05010 0.06689 0.00000 0.06286 2.67270 - R7 1.83949 -0.00260 0.00735 0.00000 0.00790 1.84739 - R8 1.97639 0.00661 0.16048 0.00000 0.16049 2.13688 - R9 2.58989 0.03087 0.14295 0.00000 0.14483 2.73473 - R10 2.41367 0.02856 0.06909 0.00000 0.06959 2.48326 - R11 2.72546 0.03281 0.16509 0.00000 0.16741 2.89288 - R12 3.10009 0.05378 0.18129 0.00000 0.18526 3.28535 - R13 1.83880 -0.00299 0.00646 0.00000 0.00651 1.84531 - R14 1.87765 -0.00565 0.05013 0.00000 0.05095 1.92861 - R15 3.54776 0.10160 0.30880 0.00000 0.30925 3.85701 - R16 3.38209 0.03939 0.12326 0.00000 0.12352 3.50561 - R17 1.84645 -0.00087 0.01502 0.00000 0.01502 1.86146 - R18 1.83120 0.00061 -0.00232 0.00000 -0.00371 1.82750 - R19 2.83409 0.06192 0.23046 0.00000 0.23115 3.06524 - R20 3.68755 0.00488 0.01994 0.00000 0.02177 3.70932 - R21 3.44323 0.01492 0.03894 0.00000 0.03745 3.48068 - R22 1.83389 0.00488 0.00096 0.00000 0.00095 1.83484 - R23 1.82910 -0.00056 -0.00441 0.00000 -0.00441 1.82469 - R24 3.28203 0.01618 0.06237 0.00000 0.05765 3.33968 - R25 1.92699 0.01148 0.10534 0.00000 0.10609 2.03308 - R26 1.83186 0.00483 -0.00231 0.00000 -0.00690 1.82496 - R27 3.63546 0.03542 0.12999 0.00000 0.13043 3.76589 - R28 1.82993 -0.00110 -0.00348 0.00000 -0.00348 1.82644 - R29 1.83815 -0.00001 0.00568 0.00000 0.00547 1.84362 - R30 3.36465 0.02464 0.07549 0.00000 0.07536 3.44001 - R31 3.04822 0.01784 0.04511 0.00000 0.04539 3.09361 - R32 1.89928 0.01111 0.07415 0.00000 0.07411 1.97339 - R33 1.83162 -0.00093 -0.00158 0.00000 -0.00158 1.83004 - R34 1.93986 0.04293 0.11958 0.00000 0.11958 2.05944 - R35 1.98871 0.07900 0.17427 0.00000 0.17427 2.16298 - R36 2.41603 0.36360 0.34049 0.00000 0.34337 2.75940 - R37 2.40294 0.18331 0.35778 0.00000 0.36059 2.76353 - R38 1.92094 0.04584 0.09635 0.00000 0.08852 2.00946 - R39 1.89832 0.03039 0.07307 0.00000 0.07307 1.97139 - R40 1.87392 0.00555 0.04577 0.00000 0.04577 1.91969 - R41 1.84449 -0.00026 0.01282 0.00000 0.01282 1.85731 - R42 1.82872 0.00054 -0.00483 0.00000 -0.00483 1.82390 - R43 1.83151 -0.00030 -0.00170 0.00000 -0.00170 1.82981 - A1 1.89485 -0.01509 -0.01786 0.00000 -0.01895 1.87590 - A2 2.56252 -0.03177 -0.03944 0.00000 -0.03893 2.52360 - A3 1.73952 0.04503 0.05887 0.00000 0.05997 1.79949 - A4 2.72880 0.00974 0.03479 0.00000 0.03590 2.76470 - A5 2.12286 0.03818 0.10894 0.00000 0.11024 2.23310 - A6 2.20074 0.02293 0.01187 0.00000 0.01267 2.21341 - A7 1.84325 -0.00581 -0.04057 0.00000 -0.04326 1.80000 - A8 2.61906 0.01585 0.14109 0.00000 0.14357 2.76263 - A9 1.82077 -0.01003 -0.10057 0.00000 -0.10037 1.72040 - A10 1.58216 0.01854 0.21604 0.00000 0.21254 1.79470 - A11 2.69464 -0.00703 -0.00569 0.00000 -0.00508 2.68956 - A12 2.49605 0.01188 0.08238 0.00000 0.08069 2.57674 - A13 1.90759 0.02848 0.08429 0.00000 0.08131 1.98890 - A14 1.23163 -0.02206 -0.08163 0.00000 -0.07814 1.15349 - A15 1.93291 0.00619 0.02504 0.00000 0.02564 1.95855 - A16 1.44573 -0.01482 -0.05085 0.00000 -0.05100 1.39473 - A17 2.72841 0.01216 0.03554 0.00000 0.03610 2.76451 - A18 1.69716 0.01673 0.05229 0.00000 0.05240 1.74956 - A19 1.80979 0.00038 0.01567 0.00000 0.01809 1.82788 - A20 1.91586 -0.00205 0.00576 0.00000 0.00535 1.92121 - A21 1.84720 0.02873 0.09166 0.00000 0.09179 1.93899 - A22 2.65464 0.00100 0.01419 0.00000 0.01428 2.66892 - A23 1.72473 -0.01090 -0.04115 0.00000 -0.04175 1.68299 - A24 1.77923 -0.03007 -0.10704 0.00000 -0.10738 1.67186 - A25 1.88672 -0.01053 -0.02677 0.00000 -0.02677 1.85995 - A26 2.13360 -0.01419 0.01677 0.00000 0.01881 2.15241 - A27 1.54810 0.01743 0.03954 0.00000 0.03877 1.58687 - A28 2.54226 -0.00271 -0.05596 0.00000 -0.05676 2.48550 - A29 2.35141 0.01161 0.02703 0.00000 0.02947 2.38088 - A30 2.00981 0.01384 0.05597 0.00000 0.05718 2.06699 - A31 1.84671 -0.02263 -0.07248 0.00000 -0.07712 1.76958 - A32 1.88144 0.04013 0.13010 0.00000 0.13073 2.01217 - A33 1.34340 -0.00921 -0.02067 0.00000 -0.02345 1.31995 - A34 1.69473 0.02089 0.06199 0.00000 0.06321 1.75794 - A35 1.88441 0.00670 0.01562 0.00000 0.01986 1.90428 - A36 1.06939 0.00826 0.02389 0.00000 0.02393 1.09332 - A37 2.67431 -0.01117 -0.02643 0.00000 -0.02642 2.64789 - A38 1.40081 0.00433 0.00922 0.00000 0.00913 1.40994 - A39 1.77046 0.00405 0.00135 0.00000 0.00110 1.77156 - A40 1.60562 -0.01942 -0.05022 0.00000 -0.05026 1.55536 - A41 1.80918 0.00877 0.02310 0.00000 0.02327 1.83245 - A42 2.81530 0.01237 0.02447 0.00000 0.02441 2.83971 - A43 1.91595 0.00146 0.00607 0.00000 0.00670 1.92265 - A44 1.83718 0.00719 0.02521 0.00000 0.02547 1.86265 - A45 1.53468 0.01751 0.04878 0.00000 0.04886 1.58354 - A46 1.90500 -0.00412 -0.00621 0.00000 -0.00562 1.89938 - A47 2.21724 0.00211 -0.09364 0.00000 -0.09056 2.12668 - A48 1.86402 -0.03653 -0.05171 0.00000 -0.04993 1.81409 - A49 2.03682 -0.02067 0.00193 0.00000 0.01025 2.04708 - A50 1.21701 0.05773 0.09282 0.00000 0.08597 1.30298 - A51 2.27204 0.06093 0.05898 0.00000 0.04949 2.32153 - A52 2.70644 0.01928 0.00816 0.00000 0.01081 2.71725 - A53 2.46051 -0.00282 -0.03529 0.00000 -0.03574 2.42477 - A54 1.88238 0.03077 -0.03049 0.00000 -0.02583 1.85655 - A55 2.53003 -0.08166 -0.02174 0.00000 -0.01817 2.51186 - A56 2.58342 -0.04363 -0.01536 0.00000 -0.01172 2.57171 - A57 1.92052 0.00195 0.01108 0.00000 0.01108 1.93160 - A58 1.87835 0.02933 0.07119 0.00000 0.07083 1.94918 - A59 1.68339 0.02401 0.05713 0.00000 0.05746 1.74086 - A60 1.89642 -0.00708 -0.01591 0.00000 -0.01591 1.88050 - A61 1.12635 0.02168 0.09020 0.00000 0.09071 1.21706 - A62 2.68652 0.01388 0.04976 0.00000 0.04911 2.73563 - A63 1.39936 0.01482 0.05992 0.00000 0.06160 1.46096 - A64 2.46582 0.00747 0.02524 0.00000 0.02518 2.49101 - A65 1.60548 -0.00957 -0.04702 0.00000 -0.04748 1.55800 - A66 3.40293 0.00850 0.11547 0.00000 0.11218 3.51511 - A67 2.97048 -0.02459 0.00738 0.00000 0.00741 2.97789 - A68 3.01476 0.00304 -0.04634 0.00000 -0.04730 2.96746 - A69 3.15871 0.00436 0.00756 0.00000 0.00665 3.16536 - D1 2.68415 0.01677 0.04561 0.00000 0.04576 2.72991 - D2 0.12079 0.00418 0.01616 0.00000 0.01616 0.13695 - D3 0.99013 -0.00624 -0.02308 0.00000 -0.02303 0.96710 - D4 2.25730 0.00534 0.02337 0.00000 0.02193 2.27923 - D5 -2.45972 -0.01801 -0.03148 0.00000 -0.03022 -2.48994 - D6 -1.19255 -0.00643 0.01497 0.00000 0.01474 -1.17782 - D7 -0.12182 0.00632 -0.00069 0.00000 -0.00144 -0.12326 - D8 -3.13574 -0.00044 0.00658 0.00000 0.00642 -3.12932 - D9 -2.71004 0.00227 -0.01894 0.00000 -0.01878 -2.72882 - D10 0.55923 -0.00449 -0.01168 0.00000 -0.01092 0.54831 - D11 -3.07311 0.00311 0.01258 0.00000 0.01231 -3.06080 - D12 -3.13253 0.00321 0.01014 0.00000 0.01015 -3.12238 - D13 -1.12621 0.00756 0.02481 0.00000 0.02494 -1.10127 - D14 -0.06444 0.00605 0.01634 0.00000 0.01667 -0.04776 - D15 -0.96819 0.00492 0.02912 0.00000 0.02871 -0.93948 - D16 2.19388 0.00480 0.03667 0.00000 0.03757 2.23145 - D17 1.35815 -0.01544 -0.13813 0.00000 -0.13682 1.22133 - D18 -0.93392 -0.00864 -0.01787 0.00000 -0.01806 -0.95198 - D19 2.19713 -0.00826 -0.01952 0.00000 -0.01849 2.17864 - D20 1.12961 0.00372 0.02510 0.00000 0.02020 1.14981 - D21 2.57906 0.00595 0.01124 0.00000 0.01375 2.59281 - D22 -1.99163 0.00359 0.03233 0.00000 0.02874 -1.96289 - D23 -0.54218 0.00582 0.01848 0.00000 0.02229 -0.51989 - D24 1.27680 0.00054 0.07867 0.00000 0.07603 1.35284 - D25 2.72625 0.00278 0.06482 0.00000 0.06959 2.79584 - D26 -2.15213 0.00807 0.02128 0.00000 0.01579 -2.13635 - D27 -2.59096 0.00120 0.01335 0.00000 0.01402 -2.57694 - D28 1.84820 -0.01463 -0.04782 0.00000 -0.04650 1.80170 - D29 -1.43249 0.01633 0.03689 0.00000 0.03242 -1.40007 - D30 1.43336 0.01821 0.02400 0.00000 0.02080 1.45416 - D31 -3.11759 -0.00037 0.01661 0.00000 0.01622 -3.10137 - D32 -0.25175 0.00152 0.00372 0.00000 0.00461 -0.24714 - D33 0.72494 -0.00165 -0.03559 0.00000 -0.03473 0.69021 - D34 -1.94036 -0.00446 -0.04918 0.00000 -0.04754 -1.98790 - D35 -3.10244 0.00467 0.03177 0.00000 0.03139 -3.07105 - D36 0.51544 0.00186 0.01818 0.00000 0.01859 0.53403 - D37 2.79186 0.00824 0.02310 0.00000 0.02412 2.81598 - D38 0.00007 0.00000 0.00008 0.00000 0.00008 0.00015 - D39 2.69537 -0.00025 -0.00148 0.00000 -0.00211 2.69327 - D40 -1.45624 -0.00549 -0.01943 0.00000 -0.01900 -1.47525 - D41 -3.11495 0.00053 0.00226 0.00000 0.00225 -3.11270 - D42 -0.00013 -0.00000 -0.00015 0.00000 -0.00015 -0.00028 - D43 1.93558 -0.00266 -0.00417 0.00000 -0.00461 1.93096 - D44 2.75099 -0.00557 -0.01627 0.00000 -0.01673 2.73426 - D45 0.95088 0.00425 0.01246 0.00000 0.01305 0.96393 - D46 -2.21748 0.00372 0.01005 0.00000 0.01065 -2.20683 - D47 -0.28178 0.00107 0.00603 0.00000 0.00619 -0.27559 - D48 0.53363 -0.00185 -0.00607 0.00000 -0.00593 0.52770 - D49 -0.00013 -0.00001 -0.00016 0.00000 -0.00017 -0.00030 - D50 3.14112 0.00144 -0.00033 0.00000 0.00033 3.14145 - D51 -1.15994 0.00352 0.01825 0.00000 0.01556 -1.14438 - D52 0.04533 0.00512 0.01332 0.00000 0.01240 0.05772 - D53 -2.65491 -0.00401 -0.01717 0.00000 -0.01472 -2.66963 - D54 -3.13742 0.00112 0.00429 0.00000 0.00235 -3.13508 - D55 0.39241 -0.01101 -0.04556 0.00000 -0.03925 0.35316 - D56 -0.09010 -0.00589 -0.02410 0.00000 -0.02218 -0.11228 - D57 -1.61943 0.00058 0.00354 0.00000 0.00331 -1.61612 - D58 2.02571 -0.00507 -0.01735 0.00000 -0.01712 2.00859 - D59 0.42031 0.00141 0.01083 0.00000 0.00830 0.42861 - D60 2.28562 0.00348 0.01339 0.00000 0.01366 2.29927 - D61 3.14140 0.00217 0.03322 0.00000 0.03011 -3.11168 - D62 -1.27647 0.00424 0.03578 0.00000 0.03546 -1.24101 - D63 2.69132 -0.00228 -0.01635 0.00000 -0.01556 2.67577 - D64 -0.89623 0.00649 0.01974 0.00000 0.01774 -0.87849 - D65 -0.40739 -0.00205 -0.02251 0.00000 -0.02176 -0.42914 - D66 -2.03655 -0.02016 -0.07918 0.00000 -0.07813 -2.11468 - D67 3.07958 -0.01045 -0.05006 0.00000 -0.04729 3.03229 - D68 1.45041 -0.02856 -0.10673 0.00000 -0.10366 1.34675 - D69 -2.41086 -0.00659 -0.03626 0.00000 -0.03222 -2.44308 - D70 -1.95038 -0.00607 -0.03351 0.00000 -0.03079 -1.98116 - D71 0.52522 0.00143 -0.00561 0.00000 -0.00490 0.52032 - D72 -1.03983 -0.00949 -0.03843 0.00000 -0.03562 -1.07545 - D73 -0.57934 -0.00897 -0.03569 0.00000 -0.03419 -0.61353 - D74 1.89626 -0.00147 -0.00779 0.00000 -0.00831 1.88795 - D75 0.05220 0.00011 0.00277 0.00000 0.00263 0.05483 - D76 0.00007 0.00000 0.00008 0.00000 0.00007 0.00014 - D77 -1.83749 -0.00217 -0.00631 0.00000 -0.00648 -1.84397 - D78 -3.01472 -0.00268 -0.00303 0.00000 -0.00351 -3.01823 - D79 0.01626 -0.00741 -0.02096 0.00000 -0.02141 -0.00515 - D80 0.38728 0.00003 0.00042 0.00000 0.00057 0.38784 - D81 3.12356 -0.00691 -0.02020 0.00000 -0.02024 3.10332 - D82 0.80913 -0.00141 0.01244 0.00000 0.01792 0.82705 - D83 1.53393 -0.00788 0.00858 0.00000 0.00492 1.53885 - D84 -2.16592 -0.01395 0.01165 0.00000 0.01223 -2.15369 - D85 0.05079 -0.00430 -0.01969 0.00000 -0.01526 0.03553 - D86 1.55802 0.02312 0.05213 0.00000 0.04767 1.60569 - D87 0.64314 0.01092 0.02478 0.00000 0.02543 0.66857 - D88 -2.54598 -0.00200 -0.00607 0.00000 -0.00686 -2.55283 - D89 -1.99350 -0.00533 -0.01564 0.00000 -0.01486 -2.00836 - D90 1.95730 -0.00202 -0.00710 0.00000 -0.00731 1.94999 - D91 2.86386 0.00777 0.02221 0.00000 0.02317 2.88703 - D92 1.52476 -0.00212 -0.00864 0.00000 -0.00939 1.51537 - Item Value Threshold Converged? - Maximum Force 0.363599 0.000450 NO - RMS Force 0.035382 0.000300 NO - Maximum Displacement 1.121973 0.001800 NO - RMS Displacement 0.264982 0.001200 NO - Predicted change in Energy=-2.414248D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:58:07 2024, MaxMem= 13421772800 cpu: 2.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.708898 2.800882 0.009598 - 2 1 0 0.278616 2.747854 0.026047 - 3 1 0 -1.100378 1.821998 -0.455240 - 4 8 0 -0.808104 0.359723 0.001008 - 5 1 0 0.168680 0.322759 0.015972 - 6 1 0 -1.021918 -0.704274 0.318626 - 7 8 0 1.724298 1.328588 -0.120928 - 8 1 0 2.700344 1.348658 -0.099027 - 9 1 0 1.364910 0.456746 -0.511191 - 10 8 0 1.958936 -3.321491 -0.084727 - 11 1 0 2.940486 -3.261562 -0.141988 - 12 1 0 1.689181 -3.486835 0.829121 - 13 8 0 -2.518319 -2.294436 -0.070675 - 14 1 0 -1.570995 -2.081708 -0.061735 - 15 1 0 -2.726983 -2.658451 0.798981 - 16 8 0 0.201606 -1.843078 -0.159507 - 17 1 0 1.276044 -1.855817 -0.213295 - 18 1 0 -0.029777 -2.522121 -0.806031 - 19 8 0 2.036443 3.336762 0.067913 - 20 1 0 2.988981 3.173070 0.072905 - 21 1 0 1.764951 3.716039 -0.788963 - 22 8 0 -3.115693 1.273345 0.080563 - 23 1 0 -2.112894 0.982407 0.064605 - 24 1 0 -3.351506 1.629912 -0.788392 - 25 8 0 -2.258397 5.123437 -0.175822 - 26 1 0 -1.170107 5.129643 -0.118622 - 27 1 0 -2.513009 6.112621 -0.692348 - 28 8 0 -2.923925 3.824598 -0.127780 - 29 1 0 -1.866247 3.716085 -0.111106 - 30 1 0 -3.299062 3.158894 0.582438 - 31 8 0 0.833780 5.399687 -0.031922 - 32 1 0 1.815641 5.142834 0.012088 - 33 1 0 0.711802 6.213632 -0.569137 - 34 8 0 -0.684958 -4.442474 0.052244 - 35 1 0 0.270938 -4.319700 -0.000040 - 36 1 0 -0.981924 -4.810245 -0.792831 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.989073 0.000000 - 3 H 1.152192 1.729297 0.000000 - 4 O 2.443189 2.623882 1.559434 0.000000 - 5 H 2.628931 2.427606 2.019967 0.977598 0.000000 - 6 H 3.532647 3.700564 2.643307 1.130790 1.601224 - 7 O 2.846951 2.031234 2.886869 2.714153 1.857520 - 8 H 3.707247 2.799671 3.846612 3.646534 2.734048 - 9 H 3.172834 2.591878 2.818632 2.234671 1.314085 - 10 O 6.679048 6.298626 5.996012 4.605996 4.061492 - 11 H 7.077726 6.574714 6.501484 5.214028 4.533786 - 12 H 6.779217 6.442512 6.133101 4.660280 4.181643 - 13 O 5.407654 5.766878 4.370753 3.158249 3.751957 - 14 H 4.958627 5.172371 3.951613 2.558617 2.968832 - 15 H 5.873679 6.233713 4.928827 3.664455 4.229134 - 16 O 4.735396 4.595325 3.900692 2.428500 2.173183 - 17 H 5.067004 4.716560 4.385458 3.049298 2.454590 - 18 H 5.427782 5.344164 4.487829 3.092270 2.967897 - 19 O 2.797761 1.854326 3.522478 4.118093 3.546189 - 20 H 3.717101 2.743917 4.339031 4.726304 4.010189 - 21 H 2.755928 1.952131 3.450923 4.302270 3.835408 - 22 O 2.851503 3.701146 2.156293 2.483143 3.419779 - 23 H 2.298061 2.972812 1.414334 1.447154 2.375517 - 24 H 2.998556 3.884699 2.283739 2.950496 3.840229 - 25 O 2.798141 3.481463 3.509784 4.982730 5.382751 - 26 H 2.377453 2.791532 3.325461 4.785133 4.991653 - 27 H 3.836034 4.430679 4.523405 6.040139 6.419944 - 28 O 2.444016 3.382205 2.728179 4.061852 4.674157 - 29 H 1.480413 2.357269 2.071847 3.520994 3.958754 - 30 H 2.676802 3.643941 2.774577 3.791872 4.515504 - 31 O 3.022477 2.709943 4.089013 5.300765 5.120533 - 32 H 3.443551 2.845799 4.444043 5.455485 5.093684 - 33 H 3.741682 3.543094 4.752202 6.074820 5.944722 - 34 O 7.243521 7.254652 6.298708 4.804049 4.841224 - 35 H 7.187688 7.067606 6.309372 4.802222 4.643613 - 36 H 7.658178 7.706126 6.641886 5.233447 5.322197 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.444914 0.000000 - 8 H 4.271323 0.976498 0.000000 - 9 H 2.780919 1.020575 1.657941 0.000000 - 10 O 3.987231 4.656135 4.728655 3.848352 0.000000 - 11 H 4.738411 4.748582 4.616670 4.055190 0.985044 - 12 H 3.918330 4.908373 5.026520 4.177729 0.967070 - 13 O 2.217970 5.579303 6.364541 4.779386 4.593566 - 14 H 1.530844 4.742634 5.478425 3.907083 3.741391 - 15 H 2.637574 6.046206 6.805823 5.307032 4.814395 - 16 O 1.738533 3.518457 4.053952 2.601182 2.297717 - 17 H 2.624809 3.217126 3.508611 2.333364 1.622057 - 18 H 2.356643 4.286502 4.789190 3.302383 2.261471 - 19 O 5.074091 2.041044 2.102663 3.013438 6.660453 - 20 H 5.584038 2.244796 1.855088 3.218259 6.577626 - 21 H 5.341588 2.479486 2.637322 3.295479 7.075338 - 22 O 2.889904 4.844498 5.819297 4.592691 6.847751 - 23 H 2.024758 3.857241 4.829925 3.564124 5.926688 - 24 H 3.478634 5.128361 6.097476 4.868032 7.294678 - 25 O 5.977924 5.501432 6.232493 5.917671 9.439863 - 26 H 5.852156 4.777615 5.410788 5.330703 9.011866 - 27 H 7.050920 6.416250 7.087060 6.860029 10.458010 - 28 O 4.932301 5.275992 6.145202 5.466584 8.655101 - 29 H 4.520744 4.311873 5.143793 4.606922 8.010006 - 30 H 4.492110 5.392485 6.303509 5.500024 8.371800 - 31 O 6.389432 4.168309 4.460875 4.994444 8.793618 - 32 H 6.506487 3.817657 3.897539 4.736707 8.466091 - 33 H 7.186886 5.008961 5.276672 5.794104 9.628529 - 34 O 3.762797 6.256169 6.709721 5.340578 2.874985 - 35 H 3.852834 5.833526 6.167828 4.926712 1.962888 - 36 H 4.253932 6.742430 7.209199 5.773054 3.371418 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.599864 0.000000 - 13 O 5.544274 4.464807 0.000000 - 14 H 4.663900 3.660158 0.970956 0.000000 - 15 H 5.776623 4.493287 0.965582 1.552345 0.000000 - 16 O 3.084456 2.427386 2.758552 1.791262 3.187502 - 17 H 2.179810 1.979276 3.822293 2.860005 4.206323 - 18 H 3.132122 2.561096 2.604886 1.767284 3.141587 - 19 O 6.663275 6.874700 7.243995 6.510778 7.692026 - 20 H 6.438402 6.827567 7.761739 6.958749 8.197930 - 21 H 7.105448 7.382773 7.415400 6.728392 7.958213 - 22 O 7.569162 6.804885 3.620606 3.696311 4.015749 - 23 H 6.602318 5.917295 3.304598 3.114227 3.764606 - 24 H 7.995844 7.362470 4.075515 4.180235 4.615174 - 25 O 9.865990 9.525234 7.423171 7.238760 7.856691 - 26 H 9.343974 9.127839 7.545656 7.222709 7.995015 - 27 H 10.859043 10.588807 8.430013 8.272369 8.899525 - 28 O 9.198108 8.697900 6.132729 6.059639 6.551916 - 29 H 8.473086 8.087468 6.045924 5.805515 6.496447 - 30 H 8.982150 8.313190 5.547516 5.555635 5.849416 - 31 O 8.914458 8.969024 8.392712 7.858442 8.848900 - 32 H 8.480736 8.669182 8.608313 7.979270 9.061715 - 33 H 9.743141 9.849338 9.114240 8.618659 9.613056 - 34 O 3.817869 2.674569 2.826727 2.524137 2.812511 - 35 H 2.875116 1.841897 3.447700 2.899161 3.519334 - 36 H 4.267004 3.393663 3.035015 2.885554 3.195202 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 1.075859 0.000000 - 18 H 0.965728 1.581286 0.000000 - 19 O 5.499917 5.255489 6.273719 0.000000 - 20 H 5.743275 5.320317 6.505430 0.966513 0.000000 - 21 H 5.808962 5.622812 6.491224 0.975601 1.592445 - 22 O 4.557872 5.400497 4.971367 5.549988 6.393439 - 23 H 3.659303 4.429181 4.168825 4.770744 5.552315 - 24 H 5.008169 5.821964 5.317290 5.716345 6.582168 - 25 O 7.388113 7.823278 7.988647 4.658033 5.603639 - 26 H 7.106483 7.401978 7.766748 3.678476 4.600312 - 27 H 8.422957 8.836426 8.985440 5.383392 6.284780 - 28 O 6.472442 7.064996 7.008350 4.988139 5.952076 - 29 H 5.931496 6.397697 6.539935 3.925166 4.888963 - 30 H 6.150194 6.834627 6.700000 5.363207 6.308669 - 31 O 7.271421 7.271234 8.006249 2.389985 3.100597 - 32 H 7.171995 7.023039 7.926312 1.820375 2.293555 - 33 H 8.083234 8.096975 8.770373 3.230617 3.852632 - 34 O 2.754577 3.256813 2.203101 8.241528 8.455457 - 35 H 2.482719 2.669538 1.992823 7.857674 7.970865 - 36 H 3.256674 3.763366 2.478361 8.730702 8.958287 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.526619 0.000000 - 23 H 4.820685 1.044273 0.000000 - 24 H 5.525401 0.968416 1.637384 0.000000 - 25 O 4.306279 3.952708 4.150556 3.711448 0.000000 - 26 H 3.325988 4.323889 4.256993 4.177943 1.089810 - 27 H 4.904475 4.937531 5.201170 4.561468 1.144601 - 28 O 4.736507 2.566920 2.961897 2.331498 1.460212 - 29 H 3.693926 2.750424 2.750401 2.648930 1.462399 - 30 H 5.275924 1.959796 2.532241 2.054194 2.348909 - 31 O 2.067573 5.712941 5.310798 5.683316 3.107826 - 32 H 1.637069 6.268628 5.722351 6.299270 4.078416 - 33 H 2.719451 6.283174 5.978817 6.129359 3.188308 - 34 O 8.559849 6.211268 5.609677 6.685134 9.697133 - 35 H 8.211430 6.538954 5.813705 7.010099 9.777591 - 36 H 8.957838 6.505832 5.963984 6.862256 10.034348 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.760338 0.000000 - 28 O 2.186116 2.392204 0.000000 - 29 H 1.575695 2.549418 1.063361 0.000000 - 30 H 2.984591 3.311716 1.043216 1.686542 0.000000 - 31 O 2.023859 3.485030 4.075591 3.182913 4.741200 - 32 H 2.988638 4.491540 4.921463 3.950581 5.515569 - 33 H 2.218013 3.228745 4.372733 3.618546 5.171517 - 34 O 9.585927 10.738073 8.566788 8.245253 8.055770 - 35 H 9.559329 10.819565 8.749461 8.315872 8.307440 - 36 H 9.964505 11.030110 8.875482 8.599133 8.412353 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 1.015855 0.000000 - 33 H 0.982845 1.644048 0.000000 - 34 O 9.959005 9.906196 10.765205 0.000000 - 35 H 9.735723 9.587794 10.557903 0.965166 0.000000 - 36 H 10.398004 10.370055 11.155475 0.968296 1.561671 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.46D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.879788 -0.093954 -0.089905 - 2 1 0 1.739292 0.884891 -0.109639 - 3 1 0 0.943158 -0.568555 0.384463 - 4 8 0 -0.542820 -0.409070 -0.060810 - 5 1 0 -0.666353 0.560517 -0.079151 - 6 1 0 -1.586142 -0.717758 -0.368834 - 7 8 0 0.198650 2.199751 0.043584 - 8 1 0 0.131937 3.173628 0.017838 - 9 1 0 -0.634794 1.766268 0.442375 - 10 8 0 -4.454060 2.021204 0.044848 - 11 1 0 -4.480938 3.004451 0.097911 - 12 1 0 -4.602035 1.733760 -0.866582 - 13 8 0 -3.034262 -2.347433 0.039207 - 14 1 0 -2.906433 -1.385034 0.024942 - 15 1 0 -3.385186 -2.591435 -0.826625 - 16 8 0 -2.825130 0.402162 0.114058 - 17 1 0 -2.932649 1.471473 0.163898 - 18 1 0 -3.475870 0.114414 0.767028 - 19 8 0 2.169693 2.687786 -0.162988 - 20 1 0 1.922164 3.622037 -0.170221 - 21 1 0 2.578287 2.454821 0.691748 - 22 8 0 0.571128 -2.626947 -0.139195 - 23 1 0 0.192567 -1.653815 -0.124620 - 24 1 0 0.954033 -2.826331 0.727672 - 25 8 0 4.331957 -1.430681 0.082195 - 26 1 0 4.241205 -0.346391 0.020843 - 27 1 0 5.343858 -1.594308 0.591502 - 28 8 0 3.096897 -2.208904 0.047376 - 29 1 0 2.894914 -1.165090 0.027609 - 30 1 0 2.461495 -2.644743 -0.655909 - 31 8 0 4.331840 1.673135 -0.075636 - 32 1 0 3.988612 2.628163 -0.121228 - 33 1 0 5.157602 1.626182 0.455305 - 34 8 0 -5.337279 -0.712218 -0.072905 - 35 1 0 -5.299326 0.251022 -0.025239 - 36 1 0 -5.670604 -1.036814 0.776289 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.6993014 0.2279637 0.1727150 - Leave Link 202 at Mon Mar 18 17:58:07 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 959.3892209391 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2595 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.41D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 165 - GePol: Fraction of low-weight points (<1% of avg) = 6.36% - GePol: Cavity surface area = 329.603 Ang**2 - GePol: Cavity volume = 324.354 Ang**3 - Leave Link 301 at Mon Mar 18 17:58:07 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 6.09D-04 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 273 273 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:58:07 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:58:07 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999829 0.000549 -0.000082 -0.018467 Ang= 2.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -916.845311791350 - Leave Link 401 at Mon Mar 18 17:58:08 2024, MaxMem= 13421772800 cpu: 24.9 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 820000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 20202075. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1175. - Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2265 474. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1175. - Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 853 141. - E= -916.541357200744 - DIIS: error= 9.45D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.541357200744 IErMin= 1 ErrMin= 9.45D-03 - ErrMax= 9.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02 - IDIUse=3 WtCom= 9.05D-01 WtEn= 9.45D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.421 Goal= None Shift= 0.000 - GapD= 0.421 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.55D-02 MaxDP=3.23D+00 OVMax= 2.16D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.20D-02 CP: 5.28D-01 - E= -916.639201711164 Delta-E= -0.097844510421 Rises=F Damp=F - DIIS: error= 2.37D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -916.639201711164 IErMin= 2 ErrMin= 2.37D-03 - ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-03 BMatP= 5.74D-02 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 - Coeff-Com: 0.109D+00 0.891D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.106D+00 0.894D+00 - Gap= 0.099 Goal= None Shift= 0.000 - RMSDP=5.41D-03 MaxDP=6.43D-01 DE=-9.78D-02 OVMax= 8.13D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.42D-03 CP: 4.28D-01 1.18D+00 - E= -916.634737757226 Delta-E= 0.004463953939 Rises=F Damp=F - DIIS: error= 4.68D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -916.639201711164 IErMin= 2 ErrMin= 2.37D-03 - ErrMax= 4.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 5.75D-03 - IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01 - Coeff-Com: -0.333D-01 0.627D+00 0.407D+00 - Coeff-En: 0.000D+00 0.632D+00 0.368D+00 - Coeff: -0.425D-02 0.632D+00 0.373D+00 - Gap= 0.085 Goal= None Shift= 0.000 - RMSDP=1.52D-03 MaxDP=1.47D-01 DE= 4.46D-03 OVMax= 4.08D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.02D-04 CP: 4.54D-01 1.14D+00 5.66D-01 - E= -916.644594699958 Delta-E= -0.009856942732 Rises=F Damp=F - DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -916.644594699958 IErMin= 4 ErrMin= 1.09D-03 - ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-04 BMatP= 5.75D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 - Coeff-Com: -0.170D-01 0.278D+00 0.197D+00 0.542D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.168D-01 0.275D+00 0.194D+00 0.547D+00 - Gap= 0.088 Goal= None Shift= 0.000 - RMSDP=8.68D-04 MaxDP=9.57D-02 DE=-9.86D-03 OVMax= 2.14D-02 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.67D-04 CP: 4.38D-01 1.17D+00 7.27D-01 7.30D-01 - E= -916.644883227704 Delta-E= -0.000288527746 Rises=F Damp=F - DIIS: error= 6.19D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -916.644883227704 IErMin= 5 ErrMin= 6.19D-04 - ErrMax= 6.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 4.59D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03 - Coeff-Com: -0.666D-02 0.422D-01 0.288D-01 0.412D+00 0.524D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.303D+00 0.697D+00 - Coeff: -0.662D-02 0.419D-01 0.286D-01 0.411D+00 0.525D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=7.08D-05 MaxDP=3.34D-03 DE=-2.89D-04 OVMax= 3.25D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.41D-05 CP: 4.39D-01 1.17D+00 7.12D-01 8.48D-01 9.56D-01 - E= -916.645056147042 Delta-E= -0.000172919337 Rises=F Damp=F - DIIS: error= 2.41D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -916.645056147042 IErMin= 6 ErrMin= 2.41D-04 - ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-06 BMatP= 2.36D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 - Coeff-Com: -0.276D-03-0.176D-01-0.192D-01 0.154D+00 0.184D+00 0.698D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.275D-03-0.176D-01-0.192D-01 0.154D+00 0.184D+00 0.699D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=4.38D-05 MaxDP=5.15D-03 DE=-1.73D-04 OVMax= 1.45D-03 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.92D-05 CP: 4.38D-01 1.17D+00 7.15D-01 8.98D-01 9.96D-01 - CP: 1.10D+00 - E= -916.645062967670 Delta-E= -0.000006820628 Rises=F Damp=F - DIIS: error= 8.07D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -916.645062967670 IErMin= 7 ErrMin= 8.07D-05 - ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 9.59D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.919D-03-0.201D-01-0.202D-01 0.395D-01 0.220D-01 0.421D+00 - Coeff-Com: 0.557D+00 - Coeff: 0.919D-03-0.201D-01-0.202D-01 0.395D-01 0.220D-01 0.421D+00 - Coeff: 0.557D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=1.30D-05 MaxDP=1.13D-03 DE=-6.82D-06 OVMax= 4.62D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.13D-06 CP: 4.38D-01 1.17D+00 7.15D-01 9.19D-01 1.00D+00 - CP: 1.19D+00 1.21D+00 - E= -916.645064855493 Delta-E= -0.000001887823 Rises=F Damp=F - DIIS: error= 1.71D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -916.645064855493 IErMin= 8 ErrMin= 1.71D-05 - ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.345D-03-0.527D-02-0.614D-02 0.676D-02-0.845D-02 0.776D-01 - Coeff-Com: 0.194D+00 0.741D+00 - Coeff: 0.345D-03-0.527D-02-0.614D-02 0.676D-02-0.845D-02 0.776D-01 - Coeff: 0.194D+00 0.741D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=5.06D-06 MaxDP=5.26D-04 DE=-1.89D-06 OVMax= 1.78D-04 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.33D-06 CP: 4.38D-01 1.17D+00 7.14D-01 9.23D-01 1.01D+00 - CP: 1.24D+00 1.32D+00 1.09D+00 - E= -916.645064953263 Delta-E= -0.000000097770 Rises=F Damp=F - DIIS: error= 5.47D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -916.645064953263 IErMin= 9 ErrMin= 5.47D-06 - ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.906D-04-0.959D-03-0.148D-02 0.577D-03-0.623D-02 0.172D-02 - Coeff-Com: 0.429D-01 0.333D+00 0.631D+00 - Coeff: 0.906D-04-0.959D-03-0.148D-02 0.577D-03-0.623D-02 0.172D-02 - Coeff: 0.429D-01 0.333D+00 0.631D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=1.94D-06 MaxDP=2.15D-04 DE=-9.78D-08 OVMax= 4.39D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 3.92D-07 CP: 4.38D-01 1.17D+00 7.13D-01 9.25D-01 1.01D+00 - CP: 1.25D+00 1.36D+00 1.16D+00 9.45D-01 - E= -916.645064962065 Delta-E= -0.000000008802 Rises=F Damp=F - DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -916.645064962065 IErMin=10 ErrMin= 1.58D-06 - ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.192D-05 0.278D-03 0.926D-04-0.718D-03-0.247D-02-0.124D-01 - Coeff-Com: -0.679D-02 0.792D-01 0.380D+00 0.563D+00 - Coeff: -0.192D-05 0.278D-03 0.926D-04-0.718D-03-0.247D-02-0.124D-01 - Coeff: -0.679D-02 0.792D-01 0.380D+00 0.563D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=6.33D-07 MaxDP=7.44D-05 DE=-8.80D-09 OVMax= 1.70D-05 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.63D-07 CP: 4.38D-01 1.17D+00 7.13D-01 9.25D-01 1.01D+00 - CP: 1.25D+00 1.38D+00 1.19D+00 9.79D-01 1.03D+00 - E= -916.645064963526 Delta-E= -0.000000001461 Rises=F Damp=F - DIIS: error= 3.69D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -916.645064963526 IErMin=11 ErrMin= 3.69D-07 - ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-11 BMatP= 1.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.682D-05 0.175D-03 0.154D-03-0.337D-03-0.390D-03-0.491D-02 - Coeff-Com: -0.574D-02 0.476D-02 0.107D+00 0.219D+00 0.680D+00 - Coeff: -0.682D-05 0.175D-03 0.154D-03-0.337D-03-0.390D-03-0.491D-02 - Coeff: -0.574D-02 0.476D-02 0.107D+00 0.219D+00 0.680D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=2.08D-05 DE=-1.46D-09 OVMax= 4.44D-06 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 3.71D-08 CP: 4.38D-01 1.17D+00 7.13D-01 9.25D-01 1.01D+00 - CP: 1.25D+00 1.38D+00 1.19D+00 1.00D+00 1.06D+00 - CP: 9.64D-01 - E= -916.645064963569 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 1.38D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -916.645064963569 IErMin=12 ErrMin= 1.38D-07 - ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 6.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.351D-05 0.696D-04 0.769D-04-0.112D-03 0.518D-04-0.151D-02 - Coeff-Com: -0.245D-02-0.471D-02 0.266D-01 0.743D-01 0.395D+00 0.513D+00 - Coeff: -0.351D-05 0.696D-04 0.769D-04-0.112D-03 0.518D-04-0.151D-02 - Coeff: -0.245D-02-0.471D-02 0.266D-01 0.743D-01 0.395D+00 0.513D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=2.52D-08 MaxDP=2.25D-06 DE=-4.25D-11 OVMax= 9.44D-07 - - Cycle 13 Pass 1 IDiag 1: - RMSU= 1.27D-08 CP: 4.38D-01 1.17D+00 7.13D-01 9.25D-01 1.01D+00 - CP: 1.25D+00 1.38D+00 1.19D+00 1.01D+00 1.07D+00 - CP: 9.90D-01 1.02D+00 - E= -916.645064963593 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 4.05D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -916.645064963593 IErMin=13 ErrMin= 4.05D-08 - ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 1.56D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.501D-06 0.525D-05 0.104D-04-0.400D-05 0.649D-04 0.479D-05 - Coeff-Com: -0.191D-03-0.207D-02-0.198D-02 0.101D-02 0.501D-01 0.193D+00 - Coeff-Com: 0.761D+00 - Coeff: -0.501D-06 0.525D-05 0.104D-04-0.400D-05 0.649D-04 0.479D-05 - Coeff: -0.191D-03-0.207D-02-0.198D-02 0.101D-02 0.501D-01 0.193D+00 - Coeff: 0.761D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=2.00D-08 MaxDP=2.14D-06 DE=-2.44D-11 OVMax= 5.93D-07 - - Cycle 14 Pass 1 IDiag 1: - RMSU= 4.21D-09 CP: 4.38D-01 1.17D+00 7.13D-01 9.25D-01 1.01D+00 - CP: 1.25D+00 1.38D+00 1.19D+00 1.01D+00 1.08D+00 - CP: 1.01D+00 1.10D+00 9.62D-01 - E= -916.645064963592 Delta-E= 0.000000000001 Rises=F Damp=F - DIIS: error= 8.66D-09 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=13 EnMin= -916.645064963593 IErMin=14 ErrMin= 8.66D-09 - ErrMax= 8.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 6.12D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.266D-07-0.128D-05 0.307D-06 0.335D-05 0.219D-04 0.750D-04 - Coeff-Com: 0.305D-04-0.646D-03-0.217D-02-0.341D-02-0.120D-02 0.488D-01 - Coeff-Com: 0.301D+00 0.657D+00 - Coeff: -0.266D-07-0.128D-05 0.307D-06 0.335D-05 0.219D-04 0.750D-04 - Coeff: 0.305D-04-0.646D-03-0.217D-02-0.341D-02-0.120D-02 0.488D-01 - Coeff: 0.301D+00 0.657D+00 - Gap= 0.087 Goal= None Shift= 0.000 - RMSDP=4.47D-09 MaxDP=4.88D-07 DE= 1.25D-12 OVMax= 1.40D-07 - - Error on total polarization charges = 0.02124 - SCF Done: E(RB3LYP) = -916.645064964 A.U. after 14 cycles - NFock= 14 Conv=0.45D-08 -V/T= 2.0074 - KE= 9.099136072240D+02 PE=-4.083106263083D+03 EE= 1.297158369956D+03 - Leave Link 502 at Mon Mar 18 17:58:29 2024, MaxMem= 13421772800 cpu: 539.7 elap: 20.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 231 - Leave Link 701 at Mon Mar 18 17:58:30 2024, MaxMem= 13421772800 cpu: 33.1 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:58:30 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 72.0 elap: 2.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.94730287D+00 7.35618167D+00 1.25205876D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.009496076 -0.055508879 -0.038798046 - 2 1 -0.013464741 -0.000902095 0.001841211 - 3 1 0.047975700 0.086435120 0.035616999 - 4 8 -0.002349504 -0.096253532 0.027878562 - 5 1 -0.024978434 0.006067363 0.012216460 - 6 1 0.017619716 0.084659820 -0.028228313 - 7 8 -0.027951064 -0.081262342 -0.019124909 - 8 1 -0.010150304 -0.019105369 -0.005561267 - 9 1 0.048360974 0.022588298 0.001606420 - 10 8 0.036151692 -0.010460760 -0.009364108 - 11 1 -0.010259354 -0.009274723 0.007174165 - 12 1 0.012966153 0.001869645 0.009782692 - 13 8 -0.009357881 0.010587442 -0.005986679 - 14 1 -0.009072321 -0.016369678 0.003919770 - 15 1 0.002782488 -0.002931560 0.002883983 - 16 8 0.046826859 0.014710159 -0.006053559 - 17 1 -0.062596293 -0.007439558 0.005568012 - 18 1 0.002184102 -0.004180404 -0.004713273 - 19 8 0.021202337 0.060216580 0.010543829 - 20 1 0.002413230 0.006734786 -0.006259990 - 21 1 0.010052662 -0.009695246 -0.001611823 - 22 8 0.019577697 -0.027230798 0.005332179 - 23 1 -0.063696557 0.007833568 0.005430960 - 24 1 0.002139360 0.000564753 -0.000676663 - 25 8 0.138420897 0.343832302 -0.038878738 - 26 1 -0.021028019 0.026143826 -0.001441273 - 27 1 0.024458540 0.002677110 0.010901816 - 28 8 -0.125556621 -0.286617262 0.041264747 - 29 1 -0.042852339 -0.065914353 0.004146520 - 30 1 0.010577888 0.005404016 -0.018829502 - 31 8 0.018109329 0.016274630 -0.008022927 - 32 1 -0.033407378 0.018719810 0.004996060 - 33 1 0.006364136 -0.006423041 0.007042406 - 34 8 -0.006448216 -0.003884157 0.004443300 - 35 1 0.002088880 -0.009419010 -0.008093359 - 36 1 0.002392462 -0.002446461 -0.000945664 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.343832302 RMS 0.053974927 - Leave Link 716 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.281517543 RMS 0.025804541 - Search for a local minimum. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .25805D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 4 - ITU= 0 0 1 0 - Use linear search instead of GDIIS. - Linear search step of 1.433 exceeds DXMaxT= 0.505 scaled by 0.704 - Quartic linear search produced a step of 0.99868. - Iteration 1 RMS(Cart)= 0.23972895 RMS(Int)= 0.01796022 - Iteration 2 RMS(Cart)= 0.02888844 RMS(Int)= 0.00249651 - Iteration 3 RMS(Cart)= 0.00018300 RMS(Int)= 0.00248930 - Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00248930 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00248930 - ITry= 1 IFail=0 DXMaxC= 1.10D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.86908 -0.00011 0.01870 0.00000 0.01818 1.88726 - R2 2.17733 -0.04203 0.18114 0.00000 0.18032 2.35765 - R3 2.79757 0.02851 0.01212 0.00000 0.01212 2.80970 - R4 3.50417 0.01678 0.03227 0.00000 0.03160 3.53577 - R5 2.94690 0.03765 0.29933 0.00000 0.30187 3.24878 - R6 2.67270 0.04392 0.06277 0.00000 0.05771 2.73042 - R7 1.84739 -0.00408 0.00789 0.00000 0.00842 1.85581 - R8 2.13688 -0.05589 0.16028 0.00000 0.16027 2.29715 - R9 2.73473 0.01170 0.14464 0.00000 0.14630 2.88102 - R10 2.48326 0.02444 0.06950 0.00000 0.06981 2.55307 - R11 2.89288 0.01853 0.16719 0.00000 0.16944 3.06231 - R12 3.28535 0.02556 0.18501 0.00000 0.18945 3.47480 - R13 1.84531 -0.00666 0.00651 0.00000 0.00662 1.85194 - R14 1.92861 -0.03776 0.05089 0.00000 0.05171 1.98032 - R15 3.85701 0.05102 0.30884 0.00000 0.30908 4.16609 - R16 3.50561 0.02470 0.12335 0.00000 0.12376 3.62937 - R17 1.86146 -0.01120 0.01500 0.00000 0.01500 1.87646 - R18 1.82750 0.00247 -0.00370 0.00000 -0.00542 1.82207 - R19 3.06524 0.02552 0.23085 0.00000 0.23167 3.29692 - R20 3.70932 0.00094 0.02174 0.00000 0.02413 3.73345 - R21 3.48068 0.01069 0.03740 0.00000 0.03549 3.51617 - R22 1.83484 0.00476 0.00095 0.00000 0.00096 1.83580 - R23 1.82469 0.00310 -0.00440 0.00000 -0.00440 1.82028 - R24 3.33968 0.00953 0.05757 0.00000 0.05220 3.39189 - R25 2.03308 -0.03629 0.10595 0.00000 0.10678 2.13986 - R26 1.82496 0.00842 -0.00689 0.00000 -0.01157 1.81339 - R27 3.76589 0.01863 0.13026 0.00000 0.13049 3.89638 - R28 1.82644 0.00191 -0.00348 0.00000 -0.00348 1.82296 - R29 1.84362 -0.00281 0.00546 0.00000 0.00521 1.84883 - R30 3.44001 0.01563 0.07526 0.00000 0.07506 3.51507 - R31 3.09361 0.01383 0.04533 0.00000 0.04570 3.13931 - R32 1.97339 -0.02819 0.07402 0.00000 0.07399 2.04738 - R33 1.83004 0.00028 -0.00158 0.00000 -0.00158 1.82846 - R34 2.05944 -0.02093 0.11943 0.00000 0.11943 2.17887 - R35 2.16298 -0.00806 0.17404 0.00000 0.17404 2.33702 - R36 2.75940 0.28152 0.34292 0.00000 0.34524 3.10464 - R37 2.76353 0.10702 0.36011 0.00000 0.36213 3.12567 - R38 2.00946 -0.00576 0.08841 0.00000 0.08194 2.09140 - R39 1.97139 -0.02005 0.07298 0.00000 0.07298 2.04437 - R40 1.91969 -0.02110 0.04571 0.00000 0.04571 1.96540 - R41 1.85731 -0.00996 0.01280 0.00000 0.01280 1.87011 - R42 1.82390 0.00499 -0.00482 0.00000 -0.00482 1.81908 - R43 1.82981 0.00103 -0.00169 0.00000 -0.00169 1.82812 - A1 1.87590 -0.00923 -0.01893 0.00000 -0.02012 1.85578 - A2 2.52360 -0.03247 -0.03887 0.00000 -0.03854 2.48506 - A3 1.79949 0.03957 0.05989 0.00000 0.06126 1.86074 - A4 2.76470 -0.00285 0.03585 0.00000 0.03681 2.80151 - A5 2.23310 0.02161 0.11009 0.00000 0.11055 2.34365 - A6 2.21341 0.01795 0.01265 0.00000 0.01680 2.23021 - A7 1.80000 -0.00340 -0.04320 0.00000 -0.04616 1.75383 - A8 2.76263 0.00116 0.14338 0.00000 0.14580 2.90842 - A9 1.72040 0.00223 -0.10023 0.00000 -0.09965 1.62075 - A10 1.79470 -0.00702 0.21226 0.00000 0.20686 2.00156 - A11 2.68956 -0.00411 -0.00507 0.00000 -0.00319 2.68637 - A12 2.57674 0.00290 0.08058 0.00000 0.07747 2.65421 - A13 1.98890 0.01235 0.08120 0.00000 0.07678 2.06568 - A14 1.15349 -0.00822 -0.07804 0.00000 -0.07349 1.08000 - A15 1.95855 -0.00072 0.02561 0.00000 0.02644 1.98499 - A16 1.39473 -0.00414 -0.05093 0.00000 -0.05113 1.34360 - A17 2.76451 0.00715 0.03605 0.00000 0.03670 2.80121 - A18 1.74956 0.00683 0.05233 0.00000 0.05249 1.80205 - A19 1.82788 -0.00401 0.01806 0.00000 0.01972 1.84760 - A20 1.92121 -0.00659 0.00534 0.00000 0.00498 1.92619 - A21 1.93899 0.01430 0.09166 0.00000 0.09172 2.03070 - A22 2.66892 -0.00085 0.01426 0.00000 0.01431 2.68323 - A23 1.68299 -0.00032 -0.04169 0.00000 -0.04212 1.64087 - A24 1.67186 -0.01354 -0.10724 0.00000 -0.10736 1.56449 - A25 1.85995 -0.00570 -0.02673 0.00000 -0.02673 1.83322 - A26 2.15241 -0.01068 0.01878 0.00000 0.02125 2.17365 - A27 1.58687 0.00780 0.03872 0.00000 0.03765 1.62453 - A28 2.48550 0.00321 -0.05668 0.00000 -0.05757 2.42792 - A29 2.38088 0.00550 0.02943 0.00000 0.03235 2.41323 - A30 2.06699 0.00521 0.05711 0.00000 0.05834 2.12533 - A31 1.76958 -0.00958 -0.07702 0.00000 -0.08239 1.68719 - A32 2.01217 0.02505 0.13056 0.00000 0.13128 2.14345 - A33 1.31995 -0.00413 -0.02342 0.00000 -0.02682 1.29313 - A34 1.75794 0.00968 0.06313 0.00000 0.06434 1.82227 - A35 1.90428 0.00497 0.01984 0.00000 0.02486 1.92913 - A36 1.09332 0.00066 0.02390 0.00000 0.02389 1.11721 - A37 2.64789 -0.01027 -0.02639 0.00000 -0.02644 2.62145 - A38 1.40994 0.00476 0.00912 0.00000 0.00904 1.41898 - A39 1.77156 0.00722 0.00110 0.00000 0.00076 1.77231 - A40 1.55536 -0.01092 -0.05019 0.00000 -0.05022 1.50514 - A41 1.83245 0.00421 0.02324 0.00000 0.02339 1.85584 - A42 2.83971 0.00789 0.02437 0.00000 0.02421 2.86391 - A43 1.92265 -0.00026 0.00669 0.00000 0.00749 1.93014 - A44 1.86265 0.00308 0.02544 0.00000 0.02585 1.88850 - A45 1.58354 0.00823 0.04879 0.00000 0.04886 1.63240 - A46 1.89938 -0.00426 -0.00561 0.00000 -0.00474 1.89464 - A47 2.12668 0.01446 -0.09044 0.00000 -0.08734 2.03934 - A48 1.81409 -0.03007 -0.04987 0.00000 -0.04868 1.76541 - A49 2.04708 -0.01522 0.01024 0.00000 0.01816 2.06524 - A50 1.30298 0.04166 0.08586 0.00000 0.07885 1.38183 - A51 2.32153 0.04816 0.04943 0.00000 0.04070 2.36222 - A52 2.71725 0.02067 0.01080 0.00000 0.01336 2.73061 - A53 2.42477 0.00798 -0.03569 0.00000 -0.03593 2.38885 - A54 1.85655 0.02976 -0.02580 0.00000 -0.02173 1.83482 - A55 2.51186 -0.08122 -0.01815 0.00000 -0.01478 2.49707 - A56 2.57171 -0.02806 -0.01170 0.00000 -0.00820 2.56350 - A57 1.93160 -0.00904 0.01106 0.00000 0.01106 1.94266 - A58 1.94918 0.02316 0.07074 0.00000 0.07031 2.01949 - A59 1.74086 0.01869 0.05739 0.00000 0.05776 1.79861 - A60 1.88050 -0.00467 -0.01589 0.00000 -0.01589 1.86461 - A61 1.21706 0.00195 0.09059 0.00000 0.09060 1.30766 - A62 2.73563 0.00329 0.04905 0.00000 0.04794 2.78357 - A63 1.46096 0.00325 0.06152 0.00000 0.06327 1.52423 - A64 2.49101 0.00295 0.02515 0.00000 0.02493 2.51594 - A65 1.55800 0.00101 -0.04742 0.00000 -0.04783 1.51017 - A66 3.51511 -0.00479 0.11203 0.00000 0.10721 3.62231 - A67 2.97789 -0.02157 0.00740 0.00000 0.00717 2.98506 - A68 2.96746 0.00561 -0.04723 0.00000 -0.05028 2.91718 - A69 3.16536 0.00298 0.00664 0.00000 0.00814 3.17350 - D1 2.72991 0.01029 0.04570 0.00000 0.04607 2.77598 - D2 0.13695 0.00053 0.01614 0.00000 0.01651 0.15346 - D3 0.96710 -0.00421 -0.02300 0.00000 -0.02360 0.94351 - D4 2.27923 0.00351 0.02190 0.00000 0.02220 2.30143 - D5 -2.48994 -0.01691 -0.03018 0.00000 -0.02964 -2.51958 - D6 -1.17782 -0.00919 0.01472 0.00000 0.01616 -1.16166 - D7 -0.12326 0.00615 -0.00144 0.00000 -0.00218 -0.12544 - D8 -3.12932 -0.00409 0.00641 0.00000 0.00595 -3.12337 - D9 -2.72882 0.00387 -0.01876 0.00000 -0.01829 -2.74712 - D10 0.54831 -0.00637 -0.01090 0.00000 -0.01017 0.53814 - D11 -3.06080 0.00162 0.01229 0.00000 0.01223 -3.04858 - D12 -3.12238 0.00189 0.01014 0.00000 0.01032 -3.11206 - D13 -1.10127 0.00340 0.02491 0.00000 0.02527 -1.07600 - D14 -0.04776 0.00328 0.01665 0.00000 0.01731 -0.03046 - D15 -0.93948 0.00251 0.02867 0.00000 0.02694 -0.91254 - D16 2.23145 0.00312 0.03753 0.00000 0.03738 2.26884 - D17 1.22133 -0.00171 -0.13664 0.00000 -0.13388 1.08745 - D18 -0.95198 -0.00656 -0.01804 0.00000 -0.01806 -0.97004 - D19 2.17864 -0.00676 -0.01847 0.00000 -0.01629 2.16235 - D20 1.14981 0.00094 0.02017 0.00000 0.01378 1.16358 - D21 2.59281 0.00510 0.01373 0.00000 0.01579 2.60860 - D22 -1.96289 0.00158 0.02870 0.00000 0.02405 -1.93884 - D23 -0.51989 0.00573 0.02226 0.00000 0.02606 -0.49382 - D24 1.35284 -0.00404 0.07593 0.00000 0.07433 1.42717 - D25 2.79584 0.00012 0.06949 0.00000 0.07634 2.87218 - D26 -2.13635 0.00376 0.01577 0.00000 0.00730 -2.12905 - D27 -2.57694 -0.00093 0.01401 0.00000 0.01429 -2.56265 - D28 1.80170 -0.00828 -0.04644 0.00000 -0.04402 1.75768 - D29 -1.40007 0.00802 0.03238 0.00000 0.02715 -1.37292 - D30 1.45416 0.01044 0.02078 0.00000 0.01709 1.47125 - D31 -3.10137 -0.00193 0.01620 0.00000 0.01560 -3.08578 - D32 -0.24714 0.00049 0.00460 0.00000 0.00553 -0.24161 - D33 0.69021 0.00057 -0.03468 0.00000 -0.03386 0.65635 - D34 -1.98790 -0.00089 -0.04747 0.00000 -0.04538 -2.03328 - D35 -3.07105 0.00086 0.03135 0.00000 0.03098 -3.04007 - D36 0.53403 -0.00061 0.01856 0.00000 0.01946 0.55349 - D37 2.81598 0.00538 0.02408 0.00000 0.02543 2.84141 - D38 0.00015 -0.00007 0.00008 0.00000 0.00006 0.00021 - D39 2.69327 -0.00059 -0.00211 0.00000 -0.00292 2.69035 - D40 -1.47525 -0.00253 -0.01898 0.00000 -0.01826 -1.49350 - D41 -3.11270 0.00057 0.00225 0.00000 0.00231 -3.11039 - D42 -0.00028 0.00014 -0.00015 0.00000 -0.00013 -0.00040 - D43 1.93096 -0.00284 -0.00460 0.00000 -0.00517 1.92580 - D44 2.73426 -0.00457 -0.01670 0.00000 -0.01727 2.71699 - D45 0.96393 0.00355 0.01303 0.00000 0.01377 0.97770 - D46 -2.20683 0.00312 0.01064 0.00000 0.01134 -2.19550 - D47 -0.27559 0.00014 0.00618 0.00000 0.00630 -0.26930 - D48 0.52770 -0.00159 -0.00592 0.00000 -0.00580 0.52190 - D49 -0.00030 0.00015 -0.00017 0.00000 -0.00016 -0.00046 - D50 3.14145 0.00124 0.00033 0.00000 0.00057 -3.14117 - D51 -1.14438 -0.00197 0.01554 0.00000 0.01190 -1.13248 - D52 0.05772 0.00222 0.01238 0.00000 0.01111 0.06883 - D53 -2.66963 -0.00078 -0.01470 0.00000 -0.01218 -2.68181 - D54 -3.13508 -0.00048 0.00234 0.00000 0.00010 -3.13498 - D55 0.35316 -0.00194 -0.03920 0.00000 -0.03226 0.32091 - D56 -0.11228 -0.00163 -0.02216 0.00000 -0.01998 -0.13226 - D57 -1.61612 -0.00094 0.00330 0.00000 0.00294 -1.61318 - D58 2.00859 -0.00312 -0.01709 0.00000 -0.01673 1.99186 - D59 0.42861 -0.00063 0.00829 0.00000 0.00534 0.43395 - D60 2.29927 0.00202 0.01364 0.00000 0.01362 2.31290 - D61 -3.11168 -0.00190 0.03007 0.00000 0.02635 -3.08532 - D62 -1.24101 0.00075 0.03541 0.00000 0.03464 -1.20637 - D63 2.67577 0.00084 -0.01554 0.00000 -0.01486 2.66090 - D64 -0.87849 0.00420 0.01772 0.00000 0.01468 -0.86381 - D65 -0.42914 0.00003 -0.02173 0.00000 -0.02115 -0.45030 - D66 -2.11468 -0.00803 -0.07803 0.00000 -0.07678 -2.19147 - D67 3.03229 -0.00350 -0.04723 0.00000 -0.04395 2.98834 - D68 1.34675 -0.01155 -0.10353 0.00000 -0.09958 1.24717 - D69 -2.44308 0.00100 -0.03217 0.00000 -0.02810 -2.47118 - D70 -1.98116 0.00023 -0.03074 0.00000 -0.02761 -2.00877 - D71 0.52032 0.00249 -0.00490 0.00000 -0.00422 0.51610 - D72 -1.07545 0.00025 -0.03557 0.00000 -0.03242 -1.10786 - D73 -0.61353 -0.00052 -0.03414 0.00000 -0.03193 -0.64546 - D74 1.88795 0.00174 -0.00829 0.00000 -0.00854 1.87942 - D75 0.05483 -0.00029 0.00263 0.00000 0.00255 0.05738 - D76 0.00014 -0.00007 0.00007 0.00000 0.00006 0.00020 - D77 -1.84397 -0.00043 -0.00648 0.00000 -0.00660 -1.85058 - D78 -3.01823 -0.00174 -0.00350 0.00000 -0.00411 -3.02234 - D79 -0.00515 -0.00714 -0.02138 0.00000 -0.02197 -0.02713 - D80 0.38784 -0.00182 0.00057 0.00000 0.00074 0.38859 - D81 3.10332 -0.00712 -0.02021 0.00000 -0.02022 3.08310 - D82 0.82705 -0.00530 0.01790 0.00000 0.02634 0.85340 - D83 1.53885 -0.01094 0.00491 0.00000 0.00117 1.54002 - D84 -2.15369 -0.01605 0.01221 0.00000 0.01315 -2.14054 - D85 0.03553 -0.00095 -0.01524 0.00000 -0.01091 0.02462 - D86 1.60569 0.01207 0.04760 0.00000 0.04376 1.64945 - D87 0.66857 0.00040 0.02540 0.00000 0.02599 0.69456 - D88 -2.55283 -0.00124 -0.00685 0.00000 -0.00782 -2.56066 - D89 -2.00836 -0.00380 -0.01484 0.00000 -0.01387 -2.02222 - D90 1.94999 -0.00065 -0.00730 0.00000 -0.00762 1.94237 - D91 2.88703 0.00528 0.02314 0.00000 0.02441 2.91145 - D92 1.51537 -0.00070 -0.00938 0.00000 -0.01033 1.50504 - Item Value Threshold Converged? - Maximum Force 0.281518 0.000450 NO - RMS Force 0.025805 0.000300 NO - Maximum Displacement 1.095148 0.001800 NO - RMS Displacement 0.259283 0.001200 NO - Predicted change in Energy=-8.094704D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 2.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.811169 2.997384 0.015727 - 2 1 0 0.183756 2.913668 0.038311 - 3 1 0 -1.243936 1.917206 -0.434236 - 4 8 0 -1.035486 0.266717 -0.000636 - 5 1 0 -0.055305 0.209739 0.019992 - 6 1 0 -1.170603 -0.904882 0.293958 - 7 8 0 1.563523 1.236294 -0.131184 - 8 1 0 2.542598 1.263692 -0.098537 - 9 1 0 1.179215 0.339381 -0.513323 - 10 8 0 2.214969 -3.571594 -0.105649 - 11 1 0 3.200366 -3.478188 -0.184875 - 12 1 0 1.964224 -3.712410 0.814666 - 13 8 0 -2.511512 -2.755618 -0.068981 - 14 1 0 -1.596716 -2.428996 -0.054671 - 15 1 0 -2.667877 -3.099738 0.817013 - 16 8 0 0.153070 -2.085535 -0.190887 - 17 1 0 1.282952 -2.105190 -0.263186 - 18 1 0 -0.010511 -2.802893 -0.806904 - 19 8 0 1.993135 3.387687 0.086077 - 20 1 0 2.924471 3.136334 0.091206 - 21 1 0 1.753695 3.803521 -0.766527 - 22 8 0 -3.296177 1.543732 0.135104 - 23 1 0 -2.308800 1.099195 0.099228 - 24 1 0 -3.488695 1.936197 -0.728101 - 25 8 0 -2.214553 5.612567 -0.248126 - 26 1 0 -1.064454 5.615856 -0.166356 - 27 1 0 -2.417007 6.692148 -0.816406 - 28 8 0 -2.997972 4.170904 -0.164483 - 29 1 0 -1.906245 3.991240 -0.138262 - 30 1 0 -3.406908 3.538434 0.612123 - 31 8 0 0.934152 5.643439 -0.014900 - 32 1 0 1.892649 5.244677 0.048044 - 33 1 0 0.928051 6.484263 -0.536747 - 34 8 0 -0.403351 -4.794634 0.096465 - 35 1 0 0.538293 -4.608549 0.023607 - 36 1 0 -0.679303 -5.178067 -0.747745 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.998696 0.000000 - 3 H 1.247613 1.804034 0.000000 - 4 O 2.739915 2.914518 1.719178 0.000000 - 5 H 2.888306 2.714538 2.129462 0.982052 0.000000 - 6 H 3.928649 4.059675 2.915445 1.215601 1.600415 - 7 O 2.960098 2.178547 2.904704 2.777043 1.922829 - 8 H 3.777102 2.881889 3.857151 3.715673 2.806058 - 9 H 3.362515 2.814639 2.892654 2.274429 1.351026 - 10 O 7.233514 6.797439 6.496069 5.030817 4.412302 - 11 H 7.620085 7.071462 6.994589 5.656915 4.923634 - 12 H 7.304960 6.904904 6.598834 5.049398 4.482550 - 13 O 5.999615 6.278279 4.855455 3.364199 3.851521 - 14 H 5.483397 5.632298 4.376985 2.754046 3.056869 - 15 H 6.423731 6.700689 5.363111 3.829656 4.291086 - 16 O 5.177694 5.004548 4.246501 2.642337 2.314341 - 17 H 5.522626 5.146656 4.753323 3.327165 2.688869 - 18 H 5.912782 5.781972 4.892806 3.335138 3.124375 - 19 O 2.832209 1.871050 3.593281 4.349772 3.781510 - 20 H 3.738985 2.750254 4.374697 4.891257 4.177211 - 21 H 2.800055 1.975933 3.557302 4.568928 4.099556 - 22 O 2.881427 3.741126 2.162250 2.599985 3.506571 - 23 H 2.419296 3.083643 1.444874 1.524573 2.423974 - 24 H 2.974650 3.876820 2.263993 3.055259 3.915159 - 25 O 2.979645 3.621876 3.825236 5.479924 5.824499 - 26 H 2.636987 2.983578 3.712680 5.351784 5.502654 - 27 H 4.113689 4.665985 4.931757 6.622707 6.949735 - 28 O 2.488319 3.427121 2.868548 4.372743 4.938031 - 29 H 1.486827 2.358059 2.197242 3.827432 4.213167 - 30 H 2.717771 3.689506 2.898568 4.086961 4.760679 - 31 O 3.169966 2.831532 4.336441 5.726152 5.523163 - 32 H 3.515963 2.890331 4.598132 5.775502 5.398695 - 33 H 3.935535 3.692399 5.058265 6.542230 6.375468 - 34 O 7.803101 7.730847 6.785058 5.101597 5.017044 - 35 H 7.724723 7.530582 6.780224 5.123045 4.854717 - 36 H 8.212082 8.175508 7.124605 5.507333 5.477888 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.498689 0.000000 - 8 H 4.317942 0.980003 0.000000 - 9 H 2.778765 1.047939 1.698591 0.000000 - 10 O 4.328180 4.851889 4.846378 4.066289 0.000000 - 11 H 5.094757 4.990840 4.788062 4.332061 0.992979 - 12 H 4.240341 5.054193 5.092155 4.335527 0.964200 - 13 O 2.314085 5.704835 6.457535 4.837140 4.796540 - 14 H 1.620506 4.840177 5.547232 3.947159 3.979582 - 15 H 2.707916 6.132291 6.857609 5.328926 4.991608 - 16 O 1.838784 3.609361 4.115299 2.652763 2.543043 - 17 H 2.787665 3.355840 3.600442 2.459523 1.744654 - 18 H 2.481966 4.387393 4.853582 3.372762 2.456710 - 19 O 5.336534 2.204600 2.201669 3.211529 6.965455 - 20 H 5.756923 2.347720 1.920578 3.351764 6.748218 - 21 H 5.643156 2.651506 2.742136 3.520570 7.419020 - 22 O 3.246384 4.876690 5.850155 4.679750 7.523115 - 23 H 2.312949 3.881593 4.858213 3.621987 6.505592 - 24 H 3.806558 5.135278 6.101239 4.938152 7.953301 - 25 O 6.622750 5.782672 6.447137 6.276503 10.197538 - 26 H 6.537827 5.107647 5.653031 5.744183 9.755385 - 27 H 7.778258 6.788261 7.387906 7.306321 11.282942 - 28 O 5.414152 5.424046 6.257328 5.679010 9.334050 - 29 H 4.969909 4.430470 5.218554 4.795500 8.612894 - 30 H 4.984510 5.527886 6.409064 5.703779 9.092480 - 31 O 6.885193 4.453375 4.666506 5.333059 9.304061 - 32 H 6.874667 4.025864 4.036355 4.988592 8.823499 - 33 H 7.726181 5.301837 5.482075 6.150057 10.147032 - 34 O 3.969616 6.347638 6.739432 5.406890 2.896943 - 35 H 4.087856 5.936097 6.206076 5.018076 1.975659 - 36 H 4.425679 6.823082 7.231762 5.826772 3.371922 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.606856 0.000000 - 13 O 5.758567 4.661384 0.000000 - 14 H 4.912204 3.883708 0.971463 0.000000 - 15 H 5.965173 4.672445 0.963252 1.535290 0.000000 - 16 O 3.350452 2.634034 2.750250 1.788371 3.162628 - 17 H 2.359605 2.051597 3.854702 2.905308 4.214855 - 18 H 3.339562 2.712248 2.608021 1.794909 3.128389 - 19 O 6.976465 7.137440 7.619454 6.836713 8.021595 - 20 H 6.626028 6.953471 8.018147 7.171842 8.407720 - 21 H 7.446775 7.683340 7.854990 7.111699 8.349424 - 22 O 8.217490 7.467306 4.375130 4.325131 4.735142 - 23 H 7.168267 6.474730 3.863802 3.602622 4.274949 - 24 H 8.622888 8.001326 4.837609 4.804999 5.331206 - 25 O 10.581454 10.273602 8.375368 8.067582 8.788872 - 26 H 10.044435 9.856563 8.496178 8.063215 8.916252 - 27 H 11.635697 11.406595 9.477756 9.189581 9.930359 - 28 O 9.845223 9.366363 6.944240 6.747908 7.344013 - 29 H 9.048315 8.673801 6.774308 6.428237 7.195457 - 30 H 9.670793 9.025786 6.393803 6.271493 6.682325 - 31 O 9.400462 9.448869 9.078528 8.459969 9.492620 - 32 H 8.823420 8.990118 9.133184 8.430390 9.540386 - 33 H 10.224365 10.337896 9.870400 9.276477 10.325523 - 34 O 3.846941 2.700450 2.937567 2.653903 2.918894 - 35 H 2.899623 1.860677 3.569768 3.052023 3.631190 - 36 H 4.272966 3.402575 3.112230 2.979831 3.274500 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 1.132363 0.000000 - 18 H 0.959604 1.566992 0.000000 - 19 O 5.780891 5.549598 6.567746 0.000000 - 20 H 5.918459 5.503976 6.685443 0.964672 0.000000 - 21 H 6.129791 5.948766 6.838038 0.978357 1.597360 - 22 O 5.017485 5.868704 5.529569 5.601732 6.421431 - 23 H 4.035774 4.827018 4.618387 4.872783 5.615792 - 24 H 5.452099 6.270372 5.879026 5.728889 6.575735 - 25 O 8.054172 8.473284 8.717224 4.771417 5.714581 - 26 H 7.797076 8.070579 8.508610 3.791742 4.703816 - 27 H 9.167567 9.559754 9.795260 5.584200 6.480660 - 28 O 7.005197 7.597724 7.613900 5.058395 6.017561 - 29 H 6.416443 6.881355 7.085276 3.952185 4.911144 - 30 H 6.704274 7.389955 7.332228 5.427698 6.365484 - 31 O 7.770334 7.760448 8.535817 2.494004 3.202843 - 32 H 7.537587 7.381676 8.313623 1.860096 2.347686 - 33 H 8.611715 8.601133 9.338369 3.333331 3.948245 - 34 O 2.780538 3.194694 2.222033 8.526055 8.600853 - 35 H 2.561251 2.627465 2.061875 8.127746 8.104421 - 36 H 3.250645 3.678018 2.468245 9.011622 9.100566 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.605426 0.000000 - 23 H 4.956489 1.083427 0.000000 - 24 H 5.565162 0.967582 1.666493 0.000000 - 25 O 4.391854 4.227552 4.527700 3.920396 0.000000 - 26 H 3.403928 4.653349 4.692458 4.442116 1.153007 - 27 H 5.073599 5.308908 5.668441 4.876001 1.236700 - 28 O 4.803724 2.660960 3.159098 2.356351 1.642904 - 29 H 3.718214 2.827885 2.929570 2.659936 1.654033 - 30 H 5.348156 2.053934 2.723745 2.090467 2.542394 - 31 O 2.149858 5.892858 5.583898 5.814969 3.157482 - 32 H 1.661254 6.374048 5.902526 6.364534 4.134267 - 33 H 2.814402 6.534855 6.315111 6.342646 3.274006 - 34 O 8.906507 6.967411 6.194187 7.450057 10.569249 - 35 H 8.536067 7.250253 6.378871 7.721102 10.588825 - 36 H 9.305309 7.267052 6.540386 7.648911 10.910747 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.846718 0.000000 - 28 O 2.413790 2.668183 0.000000 - 29 H 1.829967 2.831194 1.106722 0.000000 - 30 H 3.226268 3.600905 1.081834 1.737843 0.000000 - 31 O 2.004526 3.601731 4.201468 3.288287 4.865080 - 32 H 2.988009 4.627697 5.011619 4.004673 5.595958 - 33 H 2.204857 3.363159 4.572075 3.795680 5.365601 - 34 O 10.434770 11.697620 9.337078 8.916578 8.872839 - 35 H 10.351007 11.710900 9.466750 8.941943 9.071069 - 36 H 10.816429 11.996931 9.649854 9.271087 9.233984 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 1.040043 0.000000 - 33 H 0.989619 1.676008 0.000000 - 34 O 10.524004 10.298627 11.374844 0.000000 - 35 H 10.259700 9.945901 11.113793 0.962616 0.000000 - 36 H 10.965641 10.764841 11.774466 0.967399 1.549798 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.71D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.081161 -0.116213 -0.102646 - 2 1 0 1.883730 0.862414 -0.129179 - 3 1 0 1.062057 -0.667211 0.360354 - 4 8 0 -0.605509 -0.651839 -0.057451 - 5 1 0 -0.774669 0.315217 -0.082229 - 6 1 0 -1.756651 -0.922064 -0.339468 - 7 8 0 0.060938 2.041880 0.050691 - 8 1 0 -0.024396 3.017434 0.013043 - 9 1 0 -0.782320 1.559617 0.443776 - 10 8 0 -4.789957 2.137971 0.070874 - 11 1 0 -4.809378 3.128034 0.144390 - 12 1 0 -4.909876 1.867262 -0.846742 - 13 8 0 -3.437922 -2.464018 0.048727 - 14 1 0 -3.218474 -1.517923 0.026683 - 15 1 0 -3.770286 -2.664061 -0.832959 - 16 8 0 -3.076581 0.260474 0.150956 - 17 1 0 -3.224941 1.381072 0.217997 - 18 1 0 -3.764547 0.019446 0.775013 - 19 8 0 2.146727 2.713873 -0.190492 - 20 1 0 1.790229 3.610227 -0.197561 - 21 1 0 2.595385 2.528743 0.658988 - 22 8 0 0.920891 -2.752085 -0.195249 - 23 1 0 0.366458 -1.821951 -0.159624 - 24 1 0 1.341058 -2.893218 0.664842 - 25 8 0 4.842380 -1.209102 0.141387 - 26 1 0 4.713024 -0.066708 0.054038 - 27 1 0 5.943426 -1.283130 0.699637 - 28 8 0 3.499297 -2.153035 0.076181 - 29 1 0 3.195424 -1.089261 0.046518 - 30 1 0 2.910493 -2.636368 -0.691975 - 31 8 0 4.509865 1.920956 -0.107334 - 32 1 0 4.003271 2.827057 -0.170848 - 33 1 0 5.350787 2.014350 0.405964 - 34 8 0 -5.706652 -0.604402 -0.106162 - 35 1 0 -5.629055 0.352780 -0.039744 - 36 1 0 -6.047851 -0.917435 0.743223 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.6765795 0.1941014 0.1515478 - Leave Link 202 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 911.8973606492 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2712 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.43D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 155 - GePol: Fraction of low-weight points (<1% of avg) = 5.72% - GePol: Cavity surface area = 348.950 Ang**2 - GePol: Cavity volume = 339.271 Ang**3 - Leave Link 301 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 1.27D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:58:33 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999924 0.000792 -0.000073 -0.012279 Ang= 1.41 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -916.967902921055 - Leave Link 401 at Mon Mar 18 17:58:34 2024, MaxMem= 13421772800 cpu: 24.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 22064832. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1298. - Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1811 347. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2024. - Iteration 1 A^-1*A deviation from orthogonality is 5.91D-15 for 2471 2423. - E= -916.706938973542 - DIIS: error= 9.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.706938973542 IErMin= 1 ErrMin= 9.30D-03 - ErrMax= 9.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 3.09D-02 - IDIUse=3 WtCom= 9.07D-01 WtEn= 9.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.454 Goal= None Shift= 0.000 - GapD= 0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.13D-03 MaxDP=7.66D-01 OVMax= 9.81D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.95D-03 CP: 8.40D-01 - E= -916.754835762044 Delta-E= -0.047896788502 Rises=F Damp=F - DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -916.754835762044 IErMin= 2 ErrMin= 2.61D-03 - ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-03 BMatP= 3.09D-02 - IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 - Coeff-Com: 0.132D+00 0.868D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.129D+00 0.871D+00 - Gap= 0.137 Goal= None Shift= 0.000 - RMSDP=1.92D-03 MaxDP=1.68D-01 DE=-4.79D-02 OVMax= 6.01D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.85D-04 CP: 7.99D-01 1.24D+00 - E= -916.749550952176 Delta-E= 0.005284809868 Rises=F Damp=F - DIIS: error= 4.21D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -916.754835762044 IErMin= 2 ErrMin= 2.61D-03 - ErrMax= 4.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 4.00D-03 - IDIUse=3 WtCom= 1.34D-01 WtEn= 8.66D-01 - Coeff-Com: -0.272D-01 0.646D+00 0.382D+00 - Coeff-En: 0.000D+00 0.680D+00 0.320D+00 - Coeff: -0.363D-02 0.675D+00 0.328D+00 - Gap= 0.124 Goal= None Shift= 0.000 - RMSDP=5.96D-04 MaxDP=3.80D-02 DE= 5.28D-03 OVMax= 3.03D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.45D-04 CP: 8.10D-01 1.18D+00 5.44D-01 - E= -916.758205918621 Delta-E= -0.008654966445 Rises=F Damp=F - DIIS: error= 5.14D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -916.758205918621 IErMin= 4 ErrMin= 5.14D-04 - ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 4.00D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 - Coeff-Com: -0.188D-01 0.313D+00 0.128D+00 0.577D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.187D-01 0.312D+00 0.127D+00 0.580D+00 - Gap= 0.124 Goal= None Shift= 0.000 - RMSDP=1.09D-04 MaxDP=8.31D-03 DE=-8.65D-03 OVMax= 3.97D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.24D-05 CP: 8.08D-01 1.19D+00 5.55D-01 9.40D-01 - E= -916.758366272770 Delta-E= -0.000160354150 Rises=F Damp=F - DIIS: error= 3.02D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -916.758366272770 IErMin= 5 ErrMin= 3.02D-04 - ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 2.59D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 - Coeff-Com: -0.708D-02 0.726D-01-0.114D-02 0.387D+00 0.549D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.117D+00 0.883D+00 - Coeff: -0.706D-02 0.723D-01-0.113D-02 0.386D+00 0.550D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=2.23D-05 MaxDP=9.54D-04 DE=-1.60D-04 OVMax= 1.14D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.67D-05 CP: 8.08D-01 1.19D+00 5.52D-01 1.01D+00 8.56D-01 - E= -916.758407774625 Delta-E= -0.000041501855 Rises=F Damp=F - DIIS: error= 5.59D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -916.758407774625 IErMin= 6 ErrMin= 5.59D-05 - ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 5.65D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-02 0.284D-02-0.172D-01 0.129D+00 0.208D+00 0.678D+00 - Coeff: -0.110D-02 0.284D-02-0.172D-01 0.129D+00 0.208D+00 0.678D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=9.06D-04 DE=-4.15D-05 OVMax= 4.86D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 5.68D-06 CP: 8.08D-01 1.19D+00 5.54D-01 1.04D+00 8.81D-01 - CP: 9.67D-01 - E= -916.758408865113 Delta-E= -0.000001090488 Rises=F Damp=F - DIIS: error= 3.33D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -916.758408865113 IErMin= 7 ErrMin= 3.33D-05 - ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 1.84D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.602D-03-0.130D-01-0.134D-01 0.168D-01 0.304D-01 0.445D+00 - Coeff-Com: 0.533D+00 - Coeff: 0.602D-03-0.130D-01-0.134D-01 0.168D-01 0.304D-01 0.445D+00 - Coeff: 0.533D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=3.74D-06 MaxDP=2.84D-04 DE=-1.09D-06 OVMax= 1.45D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.27D-06 CP: 8.08D-01 1.19D+00 5.54D-01 1.05D+00 8.85D-01 - CP: 1.02D+00 9.01D-01 - E= -916.758409418122 Delta-E= -0.000000553009 Rises=F Damp=F - DIIS: error= 4.50D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -916.758409418122 IErMin= 8 ErrMin= 4.50D-06 - ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 7.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.253D-03-0.391D-02-0.365D-02 0.878D-03-0.104D-02 0.897D-01 - Coeff-Com: 0.162D+00 0.756D+00 - Coeff: 0.253D-03-0.391D-02-0.365D-02 0.878D-03-0.104D-02 0.897D-01 - Coeff: 0.162D+00 0.756D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=8.89D-07 MaxDP=4.63D-05 DE=-5.53D-07 OVMax= 7.94D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 5.56D-07 CP: 8.08D-01 1.19D+00 5.54D-01 1.05D+00 8.88D-01 - CP: 1.04D+00 9.74D-01 1.05D+00 - E= -916.758409428685 Delta-E= -0.000000010563 Rises=F Damp=F - DIIS: error= 2.49D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -916.758409428685 IErMin= 9 ErrMin= 2.49D-06 - ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 1.49D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.896D-04-0.109D-02-0.101D-02-0.781D-03-0.376D-02 0.877D-02 - Coeff-Com: 0.414D-01 0.437D+00 0.519D+00 - Coeff: 0.896D-04-0.109D-02-0.101D-02-0.781D-03-0.376D-02 0.877D-02 - Coeff: 0.414D-01 0.437D+00 0.519D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=2.83D-07 MaxDP=1.09D-05 DE=-1.06D-08 OVMax= 1.51D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.73D-07 CP: 8.08D-01 1.19D+00 5.54D-01 1.05D+00 8.88D-01 - CP: 1.04D+00 9.89D-01 1.11D+00 8.19D-01 - E= -916.758409432448 Delta-E= -0.000000003762 Rises=F Damp=F - DIIS: error= 1.02D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -916.758409432448 IErMin=10 ErrMin= 1.02D-06 - ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 5.16D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-05 0.204D-03 0.144D-03-0.479D-03-0.202D-02-0.153D-01 - Coeff-Com: -0.122D-01 0.846D-01 0.266D+00 0.679D+00 - Coeff: -0.111D-05 0.204D-03 0.144D-03-0.479D-03-0.202D-02-0.153D-01 - Coeff: -0.122D-01 0.846D-01 0.266D+00 0.679D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=1.41D-07 MaxDP=1.10D-05 DE=-3.76D-09 OVMax= 7.23D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 5.83D-08 CP: 8.08D-01 1.19D+00 5.54D-01 1.05D+00 8.88D-01 - CP: 1.05D+00 1.00D+00 1.15D+00 8.43D-01 8.41D-01 - E= -916.758409432863 Delta-E= -0.000000000415 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -916.758409432863 IErMin=11 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 5.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.501D-05 0.154D-03 0.109D-03-0.157D-03-0.815D-03-0.815D-02 - Coeff-Com: -0.787D-02 0.232D-01 0.114D+00 0.344D+00 0.535D+00 - Coeff: -0.501D-05 0.154D-03 0.109D-03-0.157D-03-0.815D-03-0.815D-02 - Coeff: -0.787D-02 0.232D-01 0.114D+00 0.344D+00 0.535D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=2.26D-08 MaxDP=9.50D-07 DE=-4.15D-10 OVMax= 1.27D-06 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.60D-08 CP: 8.08D-01 1.19D+00 5.54D-01 1.05D+00 8.88D-01 - CP: 1.05D+00 1.00D+00 1.15D+00 8.54D-01 8.67D-01 - CP: 8.78D-01 - E= -916.758409432885 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 8.37D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -916.758409432885 IErMin=12 ErrMin= 8.37D-08 - ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 2.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-05 0.599D-04 0.408D-04-0.667D-05-0.142D-03-0.238D-02 - Coeff-Com: -0.269D-02-0.105D-02 0.243D-01 0.922D-01 0.317D+00 0.572D+00 - Coeff: -0.274D-05 0.599D-04 0.408D-04-0.667D-05-0.142D-03-0.238D-02 - Coeff: -0.269D-02-0.105D-02 0.243D-01 0.922D-01 0.317D+00 0.572D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=1.15D-08 MaxDP=7.65D-07 DE=-2.27D-11 OVMax= 4.86D-07 - - Cycle 13 Pass 1 IDiag 1: - RMSU= 6.02D-09 CP: 8.08D-01 1.19D+00 5.54D-01 1.05D+00 8.88D-01 - CP: 1.05D+00 1.00D+00 1.15D+00 8.60D-01 8.68D-01 - CP: 8.89D-01 8.13D-01 - E= -916.758409432882 Delta-E= 0.000000000003 Rises=F Damp=F - DIIS: error= 1.57D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=12 EnMin= -916.758409432885 IErMin=13 ErrMin= 1.57D-08 - ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 4.99D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.592D-06 0.989D-05 0.565D-05 0.116D-04 0.110D-04-0.275D-03 - Coeff-Com: -0.353D-03-0.165D-02 0.820D-03 0.809D-02 0.725D-01 0.208D+00 - Coeff-Com: 0.712D+00 - Coeff: -0.592D-06 0.989D-05 0.565D-05 0.116D-04 0.110D-04-0.275D-03 - Coeff: -0.353D-03-0.165D-02 0.820D-03 0.809D-02 0.725D-01 0.208D+00 - Coeff: 0.712D+00 - Gap= 0.123 Goal= None Shift= 0.000 - RMSDP=2.05D-09 MaxDP=8.32D-08 DE= 2.96D-12 OVMax= 1.18D-07 - - Error on total polarization charges = 0.02006 - SCF Done: E(RB3LYP) = -916.758409433 A.U. after 13 cycles - NFock= 13 Conv=0.20D-08 -V/T= 2.0092 - KE= 9.083938742703D+02 PE=-3.987726681738D+03 EE= 1.250677037385D+03 - Leave Link 502 at Mon Mar 18 17:58:53 2024, MaxMem= 13421772800 cpu: 487.3 elap: 18.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 224 - Leave Link 701 at Mon Mar 18 17:58:54 2024, MaxMem= 13421772800 cpu: 33.7 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:58:54 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:58:57 2024, MaxMem= 13421772800 cpu: 66.8 elap: 2.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.83678422D+00 7.83317992D+00 1.27740445D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.005073877 -0.085790693 -0.037567075 - 2 1 -0.018597024 -0.003210570 0.001118467 - 3 1 0.050382997 0.097729778 0.037262389 - 4 8 0.007060791 -0.108909577 0.025327712 - 5 1 -0.023299407 0.012389866 0.009708502 - 6 1 0.005846967 0.098050156 -0.028126191 - 7 8 -0.031416563 -0.064031609 -0.019954066 - 8 1 -0.012902805 -0.019933020 -0.006247954 - 9 1 0.054340494 0.040633007 0.008865803 - 10 8 0.020528701 0.006064615 -0.014455399 - 11 1 -0.018533619 -0.006234938 0.008127988 - 12 1 0.013150943 0.001456717 0.012505981 - 13 8 -0.007000240 0.010133086 -0.006404214 - 14 1 -0.005465817 -0.013437968 0.002483631 - 15 1 0.000066373 -0.003982712 0.005516907 - 16 8 0.081851999 0.016530942 -0.004763172 - 17 1 -0.075083106 -0.003776433 0.011041056 - 18 1 -0.006653776 -0.010872094 -0.008621513 - 19 8 0.007333231 0.037184683 0.005668539 - 20 1 0.004529071 0.004962981 -0.006921631 - 21 1 0.010227236 -0.011937771 -0.000409663 - 22 8 0.040758161 -0.038759868 0.005875122 - 23 1 -0.073648123 0.019221770 0.006399128 - 24 1 0.002757093 0.002309929 -0.001996376 - 25 8 0.130189697 0.242793956 -0.051493372 - 26 1 -0.061434184 0.014856933 -0.004187836 - 27 1 0.026332692 -0.047150950 0.032985167 - 28 8 -0.066930083 -0.190910280 0.060685824 - 29 1 -0.068920351 -0.026780488 0.003278519 - 30 1 0.026312388 0.024338912 -0.044921242 - 31 8 0.031066761 0.006334788 -0.007905286 - 32 1 -0.045441384 0.028324544 0.002334415 - 33 1 0.009107816 -0.013924319 0.009526492 - 34 8 -0.008352819 -0.003391692 0.003935009 - 35 1 0.005768897 -0.007348649 -0.007133956 - 36 1 0.001140873 -0.002933031 -0.001537708 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.242793956 RMS 0.045892848 - Leave Link 716 at Mon Mar 18 17:58:57 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.168264291 RMS 0.020529074 - Search for a local minimum. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20529D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 4 5 - ITU= 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00274 0.00395 0.00445 0.00447 - Eigenvalues --- 0.00462 0.00543 0.00569 0.00759 0.00777 - Eigenvalues --- 0.00822 0.00916 0.00961 0.01023 0.01052 - Eigenvalues --- 0.01060 0.01199 0.01267 0.01424 0.01425 - Eigenvalues --- 0.01425 0.01425 0.01427 0.01651 0.01964 - Eigenvalues --- 0.02057 0.02862 0.03946 0.04024 0.04060 - Eigenvalues --- 0.04133 0.04481 0.04720 0.05262 0.05362 - Eigenvalues --- 0.05748 0.06150 0.06277 0.06651 0.06780 - Eigenvalues --- 0.06957 0.06986 0.07505 0.08345 0.08747 - Eigenvalues --- 0.08945 0.09441 0.09623 0.09981 0.10957 - Eigenvalues --- 0.11259 0.11448 0.11629 0.12277 0.13016 - Eigenvalues --- 0.13139 0.13351 0.13806 0.14191 0.14809 - Eigenvalues --- 0.15231 0.15801 0.15837 0.15919 0.15999 - Eigenvalues --- 0.16000 0.16000 0.16036 0.16160 0.16342 - Eigenvalues --- 0.17298 0.17690 0.18059 0.20618 0.21171 - Eigenvalues --- 0.24885 0.27693 0.39560 0.45089 0.45154 - Eigenvalues --- 0.47397 0.48422 0.49964 0.50567 0.50698 - Eigenvalues --- 0.51168 0.52987 0.53375 0.53376 0.53377 - Eigenvalues --- 0.53377 0.53377 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53377 0.53377 0.53378 0.53379 - Eigenvalues --- 0.54613 0.91321 - RFO step: Lambda=-1.34036276D-01 EMin= 2.29854153D-03 - Quartic linear search produced a step of 0.46925. - Maximum step size ( 0.505) exceeded in Quadratic search. - -- Step size scaled by 0.992 - Iteration 1 RMS(Cart)= 0.16499823 RMS(Int)= 0.00677052 - Iteration 2 RMS(Cart)= 0.01085123 RMS(Int)= 0.00114172 - Iteration 3 RMS(Cart)= 0.00013282 RMS(Int)= 0.00113939 - Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00113939 - ITry= 1 IFail=0 DXMaxC= 8.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.88726 -0.01117 0.00853 -0.02247 -0.01413 1.87313 - R2 2.35765 -0.07839 0.08462 -0.13076 -0.04645 2.31119 - R3 2.80970 0.02248 0.00569 0.07825 0.08394 2.89364 - R4 3.53577 0.01069 0.01483 0.04424 0.05886 3.59463 - R5 3.24878 0.01728 0.14165 0.04960 0.19341 3.44219 - R6 2.73042 0.03433 0.02708 0.13382 0.16001 2.89042 - R7 1.85581 -0.00511 0.00395 -0.00785 -0.00371 1.85210 - R8 2.29715 -0.08480 0.07521 -0.13606 -0.06086 2.23629 - R9 2.88102 0.00388 0.06865 0.01627 0.08334 2.96437 - R10 2.55307 0.02129 0.03276 0.09162 0.12435 2.67742 - R11 3.06231 0.01255 0.07951 0.05489 0.13515 3.19747 - R12 3.47480 0.00962 0.08890 0.03427 0.12482 3.59962 - R13 1.85194 -0.01003 0.00311 -0.01893 -0.01589 1.83604 - R14 1.98032 -0.05861 0.02427 -0.09677 -0.07218 1.90814 - R15 4.16609 0.02352 0.14503 0.07617 0.22114 4.38722 - R16 3.62937 0.01725 0.05807 0.07794 0.13626 3.76563 - R17 1.87646 -0.01963 0.00704 -0.03357 -0.02654 1.84992 - R18 1.82207 0.00435 -0.00255 0.01039 0.00728 1.82935 - R19 3.29692 0.00984 0.10871 0.02131 0.13148 3.42840 - R20 3.73345 -0.00070 0.01132 0.00250 0.01468 3.74814 - R21 3.51617 0.00873 0.01665 0.05129 0.06757 3.58374 - R22 1.83580 0.00448 0.00045 0.00650 0.00696 1.84275 - R23 1.82028 0.00649 -0.00207 0.01149 0.00942 1.82970 - R24 3.39189 0.00733 0.02450 0.03807 0.06055 3.45243 - R25 2.13986 -0.06380 0.05010 -0.11204 -0.06122 2.07863 - R26 1.81339 0.01334 -0.00543 0.03194 0.02436 1.83775 - R27 3.89638 0.00892 0.06123 0.05189 0.11194 4.00832 - R28 1.82296 0.00444 -0.00163 0.00894 0.00746 1.83043 - R29 1.84883 -0.00497 0.00244 -0.00917 -0.00687 1.84196 - R30 3.51507 0.00994 0.03522 0.04876 0.08370 3.59877 - R31 3.13931 0.01095 0.02145 0.05509 0.07693 3.21624 - R32 2.04738 -0.05448 0.03472 -0.09349 -0.05878 1.98860 - R33 1.82846 0.00217 -0.00074 0.00431 0.00357 1.83204 - R34 2.17887 -0.06153 0.05604 -0.11069 -0.05465 2.12422 - R35 2.33702 -0.06063 0.08167 -0.11424 -0.03257 2.30445 - R36 3.10464 0.16826 0.16200 0.08802 0.25108 3.35571 - R37 3.12567 0.05509 0.16993 0.06806 0.23866 3.36433 - R38 2.09140 -0.03532 0.03845 -0.07952 -0.04389 2.04751 - R39 2.04437 -0.05643 0.03424 -0.10264 -0.06840 1.97597 - R40 1.96540 -0.04003 0.02145 -0.06886 -0.04741 1.91799 - R41 1.87011 -0.01691 0.00601 -0.02874 -0.02273 1.84738 - R42 1.81908 0.00846 -0.00226 0.01444 0.01218 1.83126 - R43 1.82812 0.00218 -0.00080 0.00385 0.00306 1.83118 - A1 1.85578 -0.00298 -0.00944 -0.00290 -0.01223 1.84356 - A2 2.48506 -0.02478 -0.01809 -0.07992 -0.09802 2.38704 - A3 1.86074 0.02622 0.02874 0.07621 0.10581 1.96655 - A4 2.80151 -0.00728 0.01727 -0.02276 -0.00529 2.79622 - A5 2.34365 0.01171 0.05188 0.03703 0.08632 2.42997 - A6 2.23021 0.01053 0.00788 0.03621 0.04374 2.27395 - A7 1.75383 -0.00434 -0.02166 -0.02076 -0.04255 1.71128 - A8 2.90842 -0.00427 0.06841 -0.00660 0.06173 2.97015 - A9 1.62075 0.00860 -0.04676 0.02728 -0.01924 1.60151 - A10 2.00156 -0.01296 0.09707 -0.04331 0.05203 2.05359 - A11 2.68637 -0.00130 -0.00149 0.00223 0.00241 2.68878 - A12 2.65421 -0.00077 0.03635 0.00355 0.03842 2.69263 - A13 2.06568 0.00315 0.03603 0.00829 0.04194 2.10762 - A14 1.08000 -0.00075 -0.03448 0.00177 -0.03120 1.04880 - A15 1.98499 -0.00509 0.01241 -0.02955 -0.01641 1.96858 - A16 1.34360 0.00181 -0.02399 0.01208 -0.01210 1.33149 - A17 2.80121 0.00506 0.01722 0.02579 0.04361 2.84483 - A18 1.80205 0.00166 0.02463 -0.00645 0.01792 1.81997 - A19 1.84760 -0.00437 0.00925 -0.01154 -0.00243 1.84517 - A20 1.92619 -0.00905 0.00234 -0.03563 -0.03323 1.89296 - A21 2.03070 0.00601 0.04304 0.00980 0.05231 2.08302 - A22 2.68323 -0.00133 0.00672 -0.00945 -0.00317 2.68006 - A23 1.64087 0.00633 -0.01976 0.02079 0.00190 1.64277 - A24 1.56449 -0.00456 -0.05038 -0.00018 -0.04955 1.51494 - A25 1.83322 -0.00092 -0.01254 0.00145 -0.01109 1.82213 - A26 2.17365 -0.00672 0.00997 -0.01480 -0.00396 2.16970 - A27 1.62453 0.00215 0.01767 -0.00426 0.01297 1.63750 - A28 2.42792 0.00469 -0.02702 0.01879 -0.00849 2.41943 - A29 2.41323 0.00174 0.01518 -0.00508 0.01165 2.42489 - A30 2.12533 -0.00040 0.02738 0.00021 0.02813 2.15346 - A31 1.68719 -0.00097 -0.03866 0.00762 -0.03365 1.65354 - A32 2.14345 0.01735 0.06160 0.03613 0.09860 2.24206 - A33 1.29313 -0.00045 -0.01258 0.00439 -0.00944 1.28369 - A34 1.82227 0.00347 0.03019 0.01946 0.04992 1.87220 - A35 1.92913 0.00164 0.01166 0.00597 0.01816 1.94729 - A36 1.11721 -0.00359 0.01121 -0.01552 -0.00457 1.11264 - A37 2.62145 -0.00995 -0.01241 -0.02870 -0.04119 2.58026 - A38 1.41898 0.00542 0.00424 0.02395 0.02812 1.44710 - A39 1.77231 0.00824 0.00036 0.02810 0.02819 1.80050 - A40 1.50514 -0.00635 -0.02357 -0.01308 -0.03646 1.46868 - A41 1.85584 0.00124 0.01098 -0.00242 0.00849 1.86433 - A42 2.86391 0.00454 0.01136 0.01036 0.02135 2.88526 - A43 1.93014 -0.00173 0.00351 -0.01570 -0.01180 1.91834 - A44 1.88850 0.00172 0.01213 0.00053 0.01303 1.90153 - A45 1.63240 0.00288 0.02293 0.00745 0.03064 1.66304 - A46 1.89464 -0.00463 -0.00222 -0.01619 -0.01797 1.87667 - A47 2.03934 0.01301 -0.04098 0.04867 0.00854 2.04789 - A48 1.76541 -0.01996 -0.02284 -0.04452 -0.06755 1.69787 - A49 2.06524 -0.01146 0.00852 0.00235 0.01461 2.07985 - A50 1.38183 0.02551 0.03700 0.04708 0.08009 1.46192 - A51 2.36222 0.03287 0.01910 0.05133 0.06648 2.42870 - A52 2.73061 0.01555 0.00627 0.03046 0.03756 2.76817 - A53 2.38885 0.00821 -0.01686 0.03191 0.01571 2.40455 - A54 1.83482 0.01487 -0.01020 -0.02246 -0.03112 1.80370 - A55 2.49707 -0.05905 -0.00694 -0.07435 -0.07967 2.41741 - A56 2.56350 -0.01014 -0.00385 0.04403 0.04196 2.60546 - A57 1.94266 -0.01639 0.00519 -0.06452 -0.05933 1.88334 - A58 2.01949 0.01838 0.03299 0.05514 0.08743 2.10693 - A59 1.79861 0.01518 0.02710 0.03822 0.06598 1.86459 - A60 1.86461 -0.00247 -0.00746 -0.00653 -0.01399 1.85062 - A61 1.30766 -0.00838 0.04251 -0.01556 0.02601 1.33367 - A62 2.78357 -0.00273 0.02250 -0.00037 0.02147 2.80504 - A63 1.52423 -0.00230 0.02969 -0.00376 0.02535 1.54958 - A64 2.51594 0.00032 0.01170 0.00523 0.01643 2.53237 - A65 1.51017 0.00609 -0.02244 0.01533 -0.00663 1.50354 - A66 3.62231 -0.00437 0.05031 -0.01603 0.03278 3.65509 - A67 2.98506 -0.01367 0.00337 -0.04082 -0.03763 2.94743 - A68 2.91718 0.00335 -0.02359 0.00320 -0.02240 2.89478 - A69 3.17350 0.00159 0.00382 0.00462 0.01002 3.18352 - D1 2.77598 0.00577 0.02162 0.01771 0.03997 2.81595 - D2 0.15346 -0.00046 0.00775 0.00419 0.01169 0.16515 - D3 0.94351 -0.00219 -0.01107 -0.01543 -0.02878 0.91473 - D4 2.30143 0.00280 0.01042 0.00203 0.01467 2.31610 - D5 -2.51958 -0.01188 -0.01391 -0.04967 -0.06473 -2.58431 - D6 -1.16166 -0.00689 0.00758 -0.03220 -0.02128 -1.18294 - D7 -0.12544 0.00378 -0.00102 -0.00546 -0.00772 -0.13315 - D8 -3.12337 -0.00493 0.00279 -0.02049 -0.01846 3.14135 - D9 -2.74712 0.00252 -0.00858 -0.00551 -0.01333 -2.76045 - D10 0.53814 -0.00619 -0.00477 -0.02054 -0.02408 0.51406 - D11 -3.04858 0.00128 0.00574 0.01139 0.01707 -3.03151 - D12 -3.11206 0.00138 0.00484 0.00888 0.01385 -3.09821 - D13 -1.07600 0.00085 0.01186 0.00011 0.01202 -1.06398 - D14 -0.03046 0.00184 0.00812 0.00783 0.01666 -0.01380 - D15 -0.91254 0.00209 0.01264 0.01787 0.02980 -0.88275 - D16 2.26884 0.00282 0.01754 0.02634 0.04353 2.31237 - D17 1.08745 0.00002 -0.06282 -0.00040 -0.06204 1.02541 - D18 -0.97004 -0.00489 -0.00848 -0.02222 -0.03026 -1.00030 - D19 2.16235 -0.00523 -0.00764 -0.02445 -0.03019 2.13216 - D20 1.16358 -0.00018 0.00647 -0.00247 0.00153 1.16512 - D21 2.60860 0.00374 0.00741 0.01764 0.02555 2.63415 - D22 -1.93884 0.00058 0.01129 0.00607 0.01538 -1.92346 - D23 -0.49382 0.00450 0.01223 0.02618 0.03940 -0.45442 - D24 1.42717 -0.00276 0.03488 0.00287 0.03778 1.46495 - D25 2.87218 0.00116 0.03582 0.02298 0.06180 2.93398 - D26 -2.12905 0.00148 0.00343 -0.00469 -0.00463 -2.13367 - D27 -2.56265 -0.00124 0.00670 -0.00651 0.00007 -2.56258 - D28 1.75768 -0.00498 -0.02066 -0.01414 -0.03258 1.72509 - D29 -1.37292 0.00320 0.01274 0.01649 0.02755 -1.34537 - D30 1.47125 0.00502 0.00802 0.02080 0.02762 1.49886 - D31 -3.08578 -0.00241 0.00732 -0.00364 0.00351 -3.08227 - D32 -0.24161 -0.00059 0.00260 0.00067 0.00357 -0.23803 - D33 0.65635 0.00056 -0.01589 0.00393 -0.01174 0.64461 - D34 -2.03328 -0.00049 -0.02129 -0.00858 -0.02910 -2.06237 - D35 -3.04007 -0.00089 0.01454 0.00710 0.02165 -3.01842 - D36 0.55349 -0.00195 0.00913 -0.00542 0.00430 0.55779 - D37 2.84141 0.00431 0.01193 0.02142 0.03454 2.87595 - D38 0.00021 -0.00019 0.00003 -0.00129 -0.00121 -0.00100 - D39 2.69035 -0.00080 -0.00137 -0.00422 -0.00562 2.68473 - D40 -1.49350 -0.00113 -0.00857 -0.00819 -0.01646 -1.50996 - D41 -3.11039 0.00088 0.00108 0.00536 0.00648 -3.10391 - D42 -0.00040 0.00037 -0.00006 0.00249 0.00241 0.00201 - D43 1.92580 -0.00322 -0.00242 -0.01774 -0.02018 1.90561 - D44 2.71699 -0.00388 -0.00810 -0.02372 -0.03220 2.68479 - D45 0.97770 0.00367 0.00646 0.02273 0.02950 1.00720 - D46 -2.19550 0.00316 0.00532 0.01986 0.02543 -2.17007 - D47 -0.26930 -0.00042 0.00296 -0.00037 0.00283 -0.26647 - D48 0.52190 -0.00108 -0.00272 -0.00634 -0.00919 0.51271 - D49 -0.00046 0.00042 -0.00007 0.00286 0.00281 0.00234 - D50 -3.14117 0.00069 0.00027 -0.00166 -0.00188 3.14014 - D51 -1.13248 -0.00425 0.00559 -0.02784 -0.02310 -1.15558 - D52 0.06883 0.00004 0.00521 -0.00206 0.00229 0.07112 - D53 -2.68181 0.00054 -0.00572 -0.00274 -0.00794 -2.68976 - D54 -3.13498 -0.00134 0.00005 -0.00474 -0.00551 -3.14049 - D55 0.32091 0.00266 -0.01514 0.00143 -0.01149 0.30942 - D56 -0.13226 0.00079 -0.00937 -0.00057 -0.00905 -0.14131 - D57 -1.61318 -0.00159 0.00138 -0.01385 -0.01246 -1.62564 - D58 1.99186 -0.00191 -0.00785 -0.00993 -0.01779 1.97407 - D59 0.43395 -0.00114 0.00251 -0.00500 -0.00334 0.43061 - D60 2.31290 -0.00024 0.00639 -0.00214 0.00334 2.31624 - D61 -3.08532 -0.00276 0.01237 -0.01207 -0.00049 -3.08581 - D62 -1.20637 -0.00186 0.01626 -0.00921 0.00620 -1.20018 - D63 2.66090 0.00270 -0.00697 0.00464 -0.00206 2.65885 - D64 -0.86381 0.00352 0.00689 0.01472 0.02051 -0.84330 - D65 -0.45030 0.00072 -0.00993 0.00115 -0.00873 -0.45902 - D66 -2.19147 -0.00255 -0.03603 -0.02020 -0.05618 -2.24764 - D67 2.98834 -0.00058 -0.02063 -0.00473 -0.02453 2.96381 - D68 1.24717 -0.00385 -0.04673 -0.02607 -0.07198 1.17519 - D69 -2.47118 0.00473 -0.01319 0.01616 0.00421 -2.46697 - D70 -2.00877 0.00335 -0.01296 0.01211 0.00024 -2.00853 - D71 0.51610 0.00305 -0.00198 0.01551 0.01383 0.52993 - D72 -1.10786 0.00568 -0.01521 0.02842 0.01443 -1.09343 - D73 -0.64546 0.00430 -0.01498 0.02436 0.01047 -0.63499 - D74 1.87942 0.00401 -0.00401 0.02777 0.02406 1.90347 - D75 0.05738 -0.00035 0.00120 0.00064 0.00179 0.05917 - D76 0.00020 -0.00018 0.00003 -0.00125 -0.00116 -0.00096 - D77 -1.85058 0.00092 -0.00310 0.00682 0.00312 -1.84746 - D78 -3.02234 -0.00090 -0.00193 0.00137 -0.00121 -3.02355 - D79 -0.02713 -0.00679 -0.01031 -0.04586 -0.05673 -0.08385 - D80 0.38859 -0.00253 0.00035 -0.02049 -0.02005 0.36854 - D81 3.08310 -0.00711 -0.00949 -0.04798 -0.05753 3.02557 - D82 0.85340 -0.00580 0.01236 -0.02769 -0.01198 0.84142 - D83 1.54002 -0.00816 0.00055 -0.02630 -0.02763 1.51238 - D84 -2.14054 -0.01260 0.00617 -0.01633 -0.00943 -2.14997 - D85 0.02462 -0.00051 -0.00512 -0.01249 -0.01569 0.00893 - D86 1.64945 0.00683 0.02053 -0.01833 0.00080 1.65025 - D87 0.69456 -0.00359 0.01220 -0.03770 -0.02454 0.67002 - D88 -2.56066 -0.00091 -0.00367 -0.00673 -0.01124 -2.57189 - D89 -2.02222 -0.00292 -0.00651 -0.01850 -0.02417 -2.04640 - D90 1.94237 0.00026 -0.00358 0.00495 0.00136 1.94373 - D91 2.91145 0.00422 0.01146 0.01905 0.03070 2.94215 - D92 1.50504 -0.00031 -0.00485 0.00543 0.00040 1.50544 - Item Value Threshold Converged? - Maximum Force 0.168264 0.000450 NO - RMS Force 0.020529 0.000300 NO - Maximum Displacement 0.800496 0.001800 NO - RMS Displacement 0.170477 0.001200 NO - Predicted change in Energy=-9.029889D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:58:57 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.936494 3.021425 0.023710 - 2 1 0 0.051349 2.940915 0.037893 - 3 1 0 -1.349774 1.938298 -0.365957 - 4 8 0 -1.171300 0.169620 0.031394 - 5 1 0 -0.192093 0.129392 0.041632 - 6 1 0 -1.257667 -0.984285 0.279311 - 7 8 0 1.439942 1.172976 -0.181152 - 8 1 0 2.410278 1.214398 -0.154274 - 9 1 0 1.095603 0.289139 -0.527336 - 10 8 0 2.350659 -3.632126 -0.082297 - 11 1 0 3.317719 -3.495188 -0.148318 - 12 1 0 2.126378 -3.791943 0.845755 - 13 8 0 -2.523902 -2.964100 -0.109441 - 14 1 0 -1.620800 -2.597480 -0.079423 - 15 1 0 -2.670674 -3.315903 0.780601 - 16 8 0 0.139233 -2.189617 -0.194230 - 17 1 0 1.238004 -2.208079 -0.242038 - 18 1 0 0.019457 -2.931677 -0.811280 - 19 8 0 1.887364 3.437383 0.068233 - 20 1 0 2.813628 3.154267 0.057887 - 21 1 0 1.661275 3.864431 -0.778287 - 22 8 0 -3.428638 1.459518 0.245771 - 23 1 0 -2.462371 1.046762 0.187939 - 24 1 0 -3.619712 1.876182 -0.608487 - 25 8 0 -1.986714 5.919984 -0.282242 - 26 1 0 -0.872325 5.820815 -0.173280 - 27 1 0 -1.993402 7.021336 -0.805758 - 28 8 0 -2.996625 4.461185 -0.209217 - 29 1 0 -1.961836 4.144238 -0.157061 - 30 1 0 -3.464467 3.879223 0.522772 - 31 8 0 0.936996 5.828344 -0.039536 - 32 1 0 1.822210 5.340599 0.053396 - 33 1 0 1.100817 6.657584 -0.530665 - 34 8 0 -0.214411 -5.009135 0.078325 - 35 1 0 0.718711 -4.755041 0.016676 - 36 1 0 -0.443876 -5.395461 -0.780216 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.991220 0.000000 - 3 H 1.223031 1.769599 0.000000 - 4 O 2.861465 3.029024 1.821527 0.000000 - 5 H 2.986353 2.822045 2.185976 0.980087 0.000000 - 6 H 4.026685 4.144755 2.994385 1.183393 1.559556 - 7 O 3.017645 2.258712 2.898687 2.805438 1.949933 - 8 H 3.807612 2.929563 3.834948 3.735470 2.826296 - 9 H 3.449414 2.905489 2.953919 2.337801 1.416829 - 10 O 7.422018 6.964635 6.693525 5.183666 4.542022 - 11 H 7.784226 7.219922 7.166284 5.797794 5.049005 - 12 H 7.515246 7.091528 6.810840 5.218414 4.625883 - 13 O 6.193876 6.443821 5.047562 3.416075 3.876835 - 14 H 5.661360 5.786507 4.552893 2.805561 3.080858 - 15 H 6.613772 6.863585 5.537689 3.867597 4.308074 - 16 O 5.325378 5.136533 4.391619 2.708211 2.354403 - 17 H 5.669813 5.291376 4.889212 3.396023 2.754890 - 18 H 6.086910 5.933755 5.078362 3.427251 3.184707 - 19 O 2.854677 1.902197 3.593722 4.476053 3.907384 - 20 H 3.752630 2.770579 4.357998 4.978803 4.264328 - 21 H 2.846448 2.027534 3.598114 4.725537 4.249442 - 22 O 2.949516 3.787883 2.219261 2.608710 3.505158 - 23 H 2.500913 3.151050 1.529545 1.568677 2.452985 - 24 H 2.985116 3.876616 2.283703 3.052298 3.901602 - 25 O 3.098099 3.623678 4.033179 5.816352 6.070957 - 26 H 2.807046 3.031764 3.916507 5.662798 5.735957 - 27 H 4.219521 4.641399 5.142466 6.951451 7.173679 - 28 O 2.524144 3.415030 3.016893 4.669821 5.166503 - 29 H 1.531246 2.353488 2.298789 4.056852 4.392090 - 30 H 2.715792 3.671034 3.004822 4.388760 5.000116 - 31 O 3.375316 3.021194 4.524193 6.039130 5.810291 - 32 H 3.604151 2.982394 4.670439 5.974999 5.586970 - 33 H 4.204715 3.903623 5.320168 6.897253 6.679553 - 34 O 8.063143 7.954593 7.053599 5.266625 5.138706 - 35 H 7.950672 7.724867 7.016112 5.274908 4.968690 - 36 H 8.469530 8.391050 7.401100 5.670801 5.591317 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.484665 0.000000 - 8 H 4.298374 0.971592 0.000000 - 9 H 2.794667 1.009743 1.650349 0.000000 - 10 O 4.490193 4.891644 4.847425 4.141200 0.000000 - 11 H 5.236570 5.031787 4.796216 4.404837 0.978937 - 12 H 4.433460 5.116264 5.113131 4.427539 0.968051 - 13 O 2.382047 5.729974 6.465910 4.884569 4.920197 - 14 H 1.692027 4.857450 5.548477 3.988989 4.104020 - 15 H 2.772061 6.162156 6.871222 5.375115 5.104740 - 16 O 1.904835 3.605419 4.092256 2.677654 2.642681 - 17 H 2.828048 3.387627 3.618740 2.517493 1.814229 - 18 H 2.571531 4.388965 4.830903 3.407693 2.540973 - 19 O 5.430185 2.321619 2.294474 3.300459 7.086272 - 20 H 5.809654 2.422740 1.992686 3.391616 6.803611 - 21 H 5.757498 2.765771 2.823663 3.628454 7.560292 - 22 O 3.269008 4.895655 5.857735 4.736691 7.709263 - 23 H 2.363220 3.921760 4.887527 3.707396 6.717907 - 24 H 3.814409 5.126131 6.083178 4.975891 8.140249 - 25 O 6.965327 5.855449 6.441464 6.423953 10.492645 - 26 H 6.831011 5.191247 5.656406 5.881967 9.987692 - 27 H 8.112252 6.810381 7.316923 7.412284 11.527814 - 28 O 5.737227 5.522339 6.307079 5.852649 9.701094 - 29 H 5.195000 4.516755 5.263018 4.934251 8.892415 - 30 H 5.346302 5.645574 6.486317 5.897938 9.518516 - 31 O 7.164504 4.684598 4.844814 5.562904 9.565603 - 32 H 7.038525 4.191686 4.173067 5.136386 8.989297 - 33 H 8.038449 5.506187 5.611117 6.368449 10.375031 - 34 O 4.162715 6.404897 6.758361 5.491326 2.915739 - 35 H 4.265402 5.975006 6.206837 5.087411 1.983429 - 36 H 4.609049 6.859447 7.226910 5.894795 3.377257 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.579727 0.000000 - 13 O 5.865842 4.819007 0.000000 - 14 H 5.019920 4.040302 0.975144 0.000000 - 15 H 6.062664 4.821055 0.968237 1.535581 0.000000 - 16 O 3.436480 2.756404 2.774762 1.810318 3.180314 - 17 H 2.447580 2.116867 3.839413 2.889782 4.189372 - 18 H 3.411099 2.815126 2.638618 1.826949 3.149368 - 19 O 7.081903 7.274944 7.776234 6.982018 8.178633 - 20 H 6.671723 7.024449 8.121062 7.263994 8.512520 - 21 H 7.569985 7.840529 8.036909 7.281258 8.529544 - 22 O 8.379604 7.667857 4.529141 4.453455 4.864689 - 23 H 7.358792 6.700925 4.022342 3.749696 4.407661 - 24 H 8.785860 8.201220 4.987803 4.928408 5.457836 - 25 O 10.807425 10.607141 8.901988 8.527733 9.321966 - 26 H 10.214941 10.121056 8.939045 8.452024 9.360746 - 27 H 11.799895 11.688759 10.023733 9.653393 10.480159 - 28 O 10.157683 9.770990 7.440986 7.192669 7.846596 - 29 H 9.286260 8.983435 7.130684 6.750785 7.552176 - 30 H 10.041432 9.497824 6.936528 6.760875 7.243370 - 31 O 9.623302 9.733874 9.449327 8.805590 9.864338 - 32 H 8.963726 9.171896 9.374606 8.653615 9.780075 - 33 H 10.399021 10.589567 10.290424 9.657486 10.743091 - 34 O 3.849590 2.747689 3.090497 2.796228 3.064875 - 35 H 2.892974 1.896433 3.706469 3.183962 3.760669 - 36 H 4.261447 3.438205 3.269245 3.115278 3.423353 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 1.099966 0.000000 - 18 H 0.972497 1.527249 0.000000 - 19 O 5.898133 5.691149 6.695337 0.000000 - 20 H 5.981058 5.597080 6.752893 0.968621 0.000000 - 21 H 6.269708 6.110819 6.991691 0.974722 1.591049 - 22 O 5.122450 5.955399 5.682369 5.674799 6.470963 - 23 H 4.169957 4.946882 4.794360 4.964835 5.682839 - 24 H 5.552657 6.357113 6.033257 5.763956 6.592832 - 25 O 8.384094 8.744475 9.091563 4.614610 5.550510 - 26 H 8.074077 8.301889 8.820909 3.654444 4.555235 - 27 H 9.474373 9.794992 10.154511 5.354337 6.229578 - 28 O 7.353026 7.900142 8.007099 4.997849 5.961411 - 29 H 6.673350 7.113237 7.377134 3.920044 4.881732 - 30 H 7.094474 7.730034 7.765680 5.389241 6.336889 - 31 O 8.059036 8.044608 8.841688 2.575172 3.268322 - 32 H 7.719967 7.577013 8.510473 1.904390 2.400620 - 33 H 8.905661 8.871421 9.654119 3.368536 3.943773 - 34 O 2.854651 3.171444 2.271986 8.704092 8.706927 - 35 H 2.638499 2.612205 2.121114 8.275519 8.182148 - 36 H 3.310714 3.643866 2.507164 9.174621 9.187579 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.721846 0.000000 - 23 H 5.086975 1.052324 0.000000 - 24 H 5.645423 0.969472 1.631463 0.000000 - 25 O 4.216537 4.717383 4.918904 4.373266 0.000000 - 26 H 3.257699 5.072598 5.044830 4.826767 1.124087 - 27 H 4.829438 5.839472 6.074776 5.399668 1.219462 - 28 O 4.730327 3.066537 3.478713 2.688846 1.775767 - 29 H 3.686618 3.085693 3.156568 2.845421 1.780327 - 30 H 5.288309 2.435772 3.023102 2.305650 2.645091 - 31 O 2.219750 6.182783 5.871198 6.058621 2.935198 - 32 H 1.701961 6.532320 6.067354 6.484968 3.867331 - 33 H 2.859569 6.938207 6.685359 6.719469 3.184120 - 34 O 9.110003 7.225148 6.460590 7.712028 11.077757 - 35 H 8.707221 7.474874 6.618877 7.948954 11.016572 - 36 H 9.496171 7.546668 6.820108 7.936763 11.430994 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.760140 0.000000 - 28 O 2.522407 2.813661 0.000000 - 29 H 1.999552 2.949491 1.083496 0.000000 - 30 H 3.312623 3.715090 1.045640 1.670420 0.000000 - 31 O 1.814273 3.255389 4.167888 3.354587 4.846456 - 32 H 2.746363 4.256985 4.905457 3.974240 5.504988 - 33 H 2.172832 3.127649 4.660100 3.979489 5.447095 - 34 O 10.852832 12.193385 9.874733 9.321649 9.474349 - 35 H 10.696552 12.112597 9.939495 9.295843 9.607582 - 36 H 11.240854 12.513134 10.197844 9.679793 9.840808 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 1.014956 0.000000 - 33 H 0.977591 1.611206 0.000000 - 34 O 10.899109 10.548244 11.756403 0.000000 - 35 H 10.585786 10.155837 11.432131 0.969061 0.000000 - 36 H 11.332661 11.004228 12.154186 0.969017 1.548154 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.15D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.117203 -0.233303 -0.114245 - 2 1 0 1.923626 0.738491 -0.139952 - 3 1 0 1.092926 -0.762600 0.293807 - 4 8 0 -0.688681 -0.793738 -0.084167 - 5 1 0 -0.841212 0.174153 -0.106311 - 6 1 0 -1.827609 -1.015342 -0.316877 - 7 8 0 0.010343 1.918067 0.083044 - 8 1 0 -0.060242 2.886279 0.043377 - 9 1 0 -0.824356 1.479500 0.444315 - 10 8 0 -4.868338 2.270170 0.031287 - 11 1 0 -4.842678 3.247383 0.083383 - 12 1 0 -5.011227 2.016088 -0.891832 - 13 8 0 -3.644638 -2.494741 0.111999 - 14 1 0 -3.384506 -1.556057 0.066079 - 15 1 0 -3.986727 -2.693323 -0.771756 - 16 8 0 -3.180281 0.240573 0.153607 - 17 1 0 -3.324304 1.330535 0.187720 - 18 1 0 -3.897052 0.045112 0.781130 - 19 8 0 2.205590 2.618728 -0.199591 - 20 1 0 1.818093 3.506460 -0.197521 - 21 1 0 2.664782 2.454968 0.644452 - 22 8 0 0.849576 -2.891006 -0.285664 - 23 1 0 0.329216 -1.977744 -0.235040 - 24 1 0 1.294514 -3.021069 0.565799 - 25 8 0 5.120297 -0.939755 0.169600 - 26 1 0 4.892640 0.154273 0.047753 - 27 1 0 6.220649 -0.812758 0.679685 - 28 8 0 3.786444 -2.111243 0.127168 - 29 1 0 3.352211 -1.120467 0.065784 - 30 1 0 3.254292 -2.652933 -0.591685 - 31 8 0 4.690892 1.950469 -0.108971 - 32 1 0 4.103745 2.772512 -0.207148 - 33 1 0 5.501020 2.215170 0.369892 - 34 8 0 -5.943271 -0.437904 -0.080034 - 35 1 0 -5.797385 0.518974 -0.033310 - 36 1 0 -6.291508 -0.698141 0.785992 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.6763129 0.1787223 0.1420730 - Leave Link 202 at Mon Mar 18 17:58:57 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 890.1424616832 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2789 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.50D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 148 - GePol: Fraction of low-weight points (<1% of avg) = 5.31% - GePol: Cavity surface area = 359.143 Ang**2 - GePol: Cavity volume = 346.524 Ang**3 - Leave Link 301 at Mon Mar 18 17:58:57 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 1.83D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:58:57 2024, MaxMem= 13421772800 cpu: 10.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:58:58 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999996 0.002817 -0.000231 0.000848 Ang= 0.34 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.097149848224 - Leave Link 401 at Mon Mar 18 17:58:58 2024, MaxMem= 13421772800 cpu: 24.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 23335563. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1712. - Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2010 1173. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1360. - Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2562 2487. - E= -916.854872962450 - DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.854872962450 IErMin= 1 ErrMin= 4.28D-03 - ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.58D-02 - IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.465 Goal= None Shift= 0.000 - GapD= 0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.33D-03 MaxDP=1.69D-01 OVMax= 1.03D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.25D-03 CP: 9.71D-01 - E= -916.880212017031 Delta-E= -0.025339054581 Rises=F Damp=F - DIIS: error= 3.41D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -916.880212017031 IErMin= 2 ErrMin= 3.41D-03 - ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-03 BMatP= 1.58D-02 - IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 - Coeff-Com: 0.254D+00 0.746D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.245D+00 0.755D+00 - Gap= 0.144 Goal= None Shift= 0.000 - RMSDP=6.09D-04 MaxDP=2.51D-02 DE=-2.53D-02 OVMax= 3.78D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.47D-04 CP: 9.75D-01 8.20D-01 - E= -916.878607522569 Delta-E= 0.001604494462 Rises=F Damp=F - DIIS: error= 4.57D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -916.880212017031 IErMin= 2 ErrMin= 3.41D-03 - ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-03 BMatP= 4.76D-03 - IDIUse=3 WtCom= 1.29D-01 WtEn= 8.71D-01 - Coeff-Com: -0.222D-01 0.557D+00 0.465D+00 - Coeff-En: 0.000D+00 0.570D+00 0.430D+00 - Coeff: -0.286D-02 0.569D+00 0.434D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=4.98D-04 MaxDP=3.03D-02 DE= 1.60D-03 OVMax= 2.92D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.07D-04 CP: 9.70D-01 1.00D+00 4.69D-01 - E= -916.883898383385 Delta-E= -0.005290860815 Rises=F Damp=F - DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -916.883898383385 IErMin= 4 ErrMin= 5.45D-04 - ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 4.76D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 - Coeff-Com: -0.243D-01 0.316D+00 0.259D+00 0.449D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.241D-01 0.314D+00 0.258D+00 0.452D+00 - Gap= 0.158 Goal= None Shift= 0.000 - RMSDP=4.50D-05 MaxDP=1.66D-03 DE=-5.29D-03 OVMax= 2.09D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.44D-05 CP: 9.71D-01 9.96D-01 4.89D-01 8.01D-01 - E= -916.884017146552 Delta-E= -0.000118763167 Rises=F Damp=F - DIIS: error= 9.50D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -916.884017146552 IErMin= 5 ErrMin= 9.50D-05 - ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-06 BMatP= 1.68D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.820D-02 0.639D-01 0.545D-01 0.213D+00 0.677D+00 - Coeff: -0.820D-02 0.639D-01 0.545D-01 0.213D+00 0.677D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=1.50D-05 MaxDP=6.17D-04 DE=-1.19D-04 OVMax= 1.18D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 9.80D-06 CP: 9.70D-01 1.00D+00 4.90D-01 8.58D-01 9.04D-01 - E= -916.884024653394 Delta-E= -0.000007506843 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -916.884024653394 IErMin= 6 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 9.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.184D-02 0.687D-02 0.772D-02 0.567D-01 0.299D+00 0.631D+00 - Coeff: -0.184D-02 0.687D-02 0.772D-02 0.567D-01 0.299D+00 0.631D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=3.96D-06 MaxDP=1.90D-04 DE=-7.51D-06 OVMax= 2.68D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.43D-06 CP: 9.70D-01 1.00D+00 4.91D-01 8.66D-01 9.49D-01 - CP: 9.48D-01 - E= -916.884025135949 Delta-E= -0.000000482555 Rises=F Damp=F - DIIS: error= 2.02D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -916.884025135949 IErMin= 7 ErrMin= 2.02D-05 - ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 8.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.470D-03-0.789D-02-0.498D-02-0.902D-02 0.542D-01 0.407D+00 - Coeff-Com: 0.560D+00 - Coeff: 0.470D-03-0.789D-02-0.498D-02-0.902D-02 0.542D-01 0.407D+00 - Coeff: 0.560D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=1.91D-06 MaxDP=8.32D-05 DE=-4.83D-07 OVMax= 1.17D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 9.99D-07 CP: 9.70D-01 1.00D+00 4.91D-01 8.73D-01 9.66D-01 - CP: 1.00D+00 7.21D-01 - E= -916.884025373930 Delta-E= -0.000000237981 Rises=F Damp=F - DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -916.884025373930 IErMin= 8 ErrMin= 3.18D-06 - ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 3.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.224D-03-0.303D-02-0.177D-02-0.614D-02 0.678D-02 0.995D-01 - Coeff-Com: 0.170D+00 0.734D+00 - Coeff: 0.224D-03-0.303D-02-0.177D-02-0.614D-02 0.678D-02 0.995D-01 - Coeff: 0.170D+00 0.734D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=3.67D-07 MaxDP=2.07D-05 DE=-2.38D-07 OVMax= 2.20D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.30D-07 CP: 9.70D-01 1.00D+00 4.92D-01 8.74D-01 9.70D-01 - CP: 1.02D+00 7.54D-01 1.04D+00 - E= -916.884025377148 Delta-E= -0.000000003218 Rises=F Damp=F - DIIS: error= 1.46D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -916.884025377148 IErMin= 9 ErrMin= 1.46D-06 - ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 4.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.784D-04-0.890D-03-0.423D-03-0.273D-02-0.193D-02 0.107D-01 - Coeff-Com: 0.354D-01 0.428D+00 0.532D+00 - Coeff: 0.784D-04-0.890D-03-0.423D-03-0.273D-02-0.193D-02 0.107D-01 - Coeff: 0.354D-01 0.428D+00 0.532D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=5.60D-06 DE=-3.22D-09 OVMax= 6.98D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 8.09D-08 CP: 9.70D-01 1.00D+00 4.92D-01 8.74D-01 9.71D-01 - CP: 1.02D+00 7.62D-01 1.09D+00 8.22D-01 - E= -916.884025378110 Delta-E= -0.000000000962 Rises=F Damp=F - DIIS: error= 3.41D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -916.884025378110 IErMin=10 ErrMin= 3.41D-07 - ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.234D-05 0.941D-04 0.111D-03-0.181D-03-0.124D-02-0.945D-02 - Coeff-Com: -0.941D-02 0.560D-01 0.210D+00 0.754D+00 - Coeff: -0.234D-05 0.941D-04 0.111D-03-0.181D-03-0.124D-02-0.945D-02 - Coeff: -0.941D-02 0.560D-01 0.210D+00 0.754D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=3.83D-08 MaxDP=1.69D-06 DE=-9.62D-10 OVMax= 3.13D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 2.17D-08 CP: 9.70D-01 1.00D+00 4.92D-01 8.74D-01 9.71D-01 - CP: 1.02D+00 7.65D-01 1.12D+00 8.79D-01 8.96D-01 - E= -916.884025378159 Delta-E= -0.000000000050 Rises=F Damp=F - DIIS: error= 1.10D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -916.884025378159 IErMin=11 ErrMin= 1.10D-07 - ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 6.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.427D-05 0.903D-04 0.787D-04 0.852D-05-0.637D-03-0.584D-02 - Coeff-Com: -0.679D-02 0.121D-01 0.931D-01 0.410D+00 0.498D+00 - Coeff: -0.427D-05 0.903D-04 0.787D-04 0.852D-05-0.637D-03-0.584D-02 - Coeff: -0.679D-02 0.121D-01 0.931D-01 0.410D+00 0.498D+00 - Gap= 0.159 Goal= None Shift= 0.000 - RMSDP=9.00D-09 MaxDP=4.31D-07 DE=-4.96D-11 OVMax= 3.99D-07 - - Error on total polarization charges = 0.01936 - SCF Done: E(RB3LYP) = -916.884025378 A.U. after 11 cycles - NFock= 11 Conv=0.90D-08 -V/T= 2.0095 - KE= 9.082379140052D+02 PE=-3.944192455826D+03 EE= 1.228928054759D+03 - Leave Link 502 at Mon Mar 18 17:59:14 2024, MaxMem= 13421772800 cpu: 416.7 elap: 15.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 233 - Leave Link 701 at Mon Mar 18 17:59:16 2024, MaxMem= 13421772800 cpu: 33.6 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:59:16 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:59:18 2024, MaxMem= 13421772800 cpu: 64.2 elap: 2.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.23885601D+00 8.26136411D+00 1.21112740D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.009155038 -0.091473951 -0.032058246 - 2 1 -0.011349204 -0.005521755 0.001453725 - 3 1 0.046075520 0.099075529 0.032666540 - 4 8 0.013882058 -0.108246684 0.021006839 - 5 1 -0.018704732 0.014350663 0.008189164 - 6 1 -0.002451426 0.095925552 -0.022890000 - 7 8 -0.026047371 -0.036569358 -0.010530917 - 8 1 -0.005104120 -0.016504837 -0.004588955 - 9 1 0.040907076 0.023849845 0.000827869 - 10 8 0.004597706 0.004905403 -0.006191077 - 11 1 -0.006460854 -0.004000654 0.004091389 - 12 1 0.010920156 0.002100541 0.008024046 - 13 8 -0.002487963 0.007818873 -0.001150822 - 14 1 -0.007204563 -0.012361507 0.001679329 - 15 1 -0.000043487 -0.002208415 0.001161180 - 16 8 0.076589779 0.002901051 -0.012883143 - 17 1 -0.065040971 0.000773855 0.011374842 - 18 1 -0.008458757 -0.002602362 -0.000725440 - 19 8 0.005626080 0.025705329 0.006249034 - 20 1 0.000407975 0.004708392 -0.006166689 - 21 1 0.008530178 -0.010377786 -0.003268034 - 22 8 0.032730666 -0.020419875 0.001513137 - 23 1 -0.059478159 0.013991699 0.006538129 - 24 1 0.001595393 0.001273493 -0.000446215 - 25 8 0.137930448 0.196165942 -0.047080656 - 26 1 -0.064259103 0.011638553 -0.004638719 - 27 1 0.009357190 -0.070226900 0.037527597 - 28 8 -0.055432478 -0.142071456 0.047505625 - 29 1 -0.067122955 -0.003452832 -0.001169101 - 30 1 0.021525367 0.015786125 -0.035084459 - 31 8 0.026213147 0.000872011 -0.004181138 - 32 1 -0.030093860 0.019560638 0.004310868 - 33 1 0.002820010 -0.004918189 0.004005390 - 34 8 -0.002670376 -0.001160310 0.001008402 - 35 1 0.001041431 -0.006949526 -0.005729301 - 36 1 0.000815236 -0.002337100 -0.000350195 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.196165942 RMS 0.039904322 - Leave Link 716 at Mon Mar 18 17:59:18 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.120829431 RMS 0.017139136 - Search for a local minimum. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17139D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 5 6 - DE= -1.26D-01 DEPred=-9.03D-02 R= 1.39D+00 - TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 8.4853D-01 2.2855D+00 - Trust test= 1.39D+00 RLast= 7.62D-01 DXMaxT set to 8.49D-01 - ITU= 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Linear search step of 1.448 exceeds DXMaxT= 0.849 but not scaled. - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.25577132 RMS(Int)= 0.04220849 - Iteration 2 RMS(Cart)= 0.07558945 RMS(Int)= 0.00618489 - Iteration 3 RMS(Cart)= 0.00658595 RMS(Int)= 0.00396942 - Iteration 4 RMS(Cart)= 0.00018813 RMS(Int)= 0.00396919 - Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00396919 - Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00396919 - ITry= 1 IFail=0 DXMaxC= 1.81D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.87313 -0.00322 -0.02826 0.00000 -0.02879 1.84435 - R2 2.31119 -0.09200 -0.09291 0.00000 -0.09385 2.21734 - R3 2.89364 0.01816 0.16788 0.00000 0.16788 3.06152 - R4 3.59463 0.01083 0.11772 0.00000 0.11704 3.71167 - R5 3.44219 0.01222 0.38682 0.00000 0.39351 3.83570 - R6 2.89042 0.01875 0.32001 0.00000 0.32074 3.21116 - R7 1.85210 -0.00445 -0.00743 0.00000 -0.00689 1.84521 - R8 2.23629 -0.08539 -0.12173 0.00000 -0.12180 2.11448 - R9 2.96437 0.00805 0.16669 0.00000 0.15747 3.12183 - R10 2.67742 0.01681 0.24870 0.00000 0.24868 2.92610 - R11 3.19747 0.00855 0.27031 0.00000 0.27193 3.46939 - R12 3.59962 0.00807 0.24964 0.00000 0.25337 3.85299 - R13 1.83604 -0.00403 -0.03179 0.00000 -0.03225 1.80380 - R14 1.90814 -0.03674 -0.14436 0.00000 -0.14335 1.76479 - R15 4.38722 0.01414 0.44227 0.00000 0.44205 4.82927 - R16 3.76563 0.01208 0.27253 0.00000 0.27348 4.03911 - R17 1.84992 -0.00721 -0.05307 0.00000 -0.05307 1.79685 - R18 1.82935 0.00189 0.01456 0.00000 0.01365 1.84300 - R19 3.42840 0.00710 0.26296 0.00000 0.27043 3.69882 - R20 3.74814 -0.00058 0.02937 0.00000 0.03103 3.77917 - R21 3.58374 0.00659 0.13514 0.00000 0.13520 3.71894 - R22 1.84275 0.00022 0.01391 0.00000 0.01397 1.85672 - R23 1.82970 0.00188 0.01884 0.00000 0.01884 1.84854 - R24 3.45243 0.00530 0.12110 0.00000 0.11637 3.56880 - R25 2.07863 -0.05770 -0.12244 0.00000 -0.11824 1.96040 - R26 1.83775 0.00380 0.04873 0.00000 0.04187 1.87962 - R27 4.00832 0.00465 0.22389 0.00000 0.21658 4.22490 - R28 1.83043 0.00130 0.01493 0.00000 0.01582 1.84624 - R29 1.84196 -0.00189 -0.01374 0.00000 -0.01412 1.82784 - R30 3.59877 0.00545 0.16741 0.00000 0.16618 3.76495 - R31 3.21624 0.01024 0.15385 0.00000 0.15543 3.37167 - R32 1.98860 -0.03897 -0.11756 0.00000 -0.11756 1.87104 - R33 1.83204 0.00062 0.00714 0.00000 0.00714 1.83918 - R34 2.12422 -0.06519 -0.10930 0.00000 -0.10930 2.01491 - R35 2.30445 -0.07959 -0.06515 0.00000 -0.06515 2.23930 - R36 3.35571 0.12083 0.50215 0.00000 0.50500 3.86071 - R37 3.36433 0.03538 0.47732 0.00000 0.47844 3.84277 - R38 2.04751 -0.03612 -0.08778 0.00000 -0.09561 1.95190 - R39 1.97597 -0.04298 -0.13679 0.00000 -0.13679 1.83918 - R40 1.91799 -0.02724 -0.09481 0.00000 -0.09481 1.82318 - R41 1.84738 -0.00571 -0.04546 0.00000 -0.04546 1.80192 - R42 1.83126 0.00274 0.02436 0.00000 0.02436 1.85562 - R43 1.83118 0.00104 0.00611 0.00000 0.00611 1.83729 - A1 1.84356 0.00737 -0.02446 0.00000 -0.02274 1.82081 - A2 2.38704 -0.00070 -0.19603 0.00000 -0.19503 2.19201 - A3 1.96655 -0.00667 0.21162 0.00000 0.21396 2.18051 - A4 2.79622 0.00041 -0.01059 0.00000 -0.00987 2.78635 - A5 2.42997 0.00720 0.17264 0.00000 0.15716 2.58713 - A6 2.27395 0.00102 0.08747 0.00000 0.07453 2.34847 - A7 1.71128 -0.00216 -0.08510 0.00000 -0.08269 1.62859 - A8 2.97015 -0.00859 0.12346 0.00000 0.12010 3.09026 - A9 1.60151 0.01073 -0.03848 0.00000 -0.03733 1.56417 - A10 2.05359 -0.01135 0.10405 0.00000 0.10156 2.15515 - A11 2.68878 0.00013 0.00481 0.00000 0.01086 2.69964 - A12 2.69263 -0.00054 0.07684 0.00000 0.07243 2.76506 - A13 2.10762 0.00132 0.08388 0.00000 0.07593 2.18355 - A14 1.04880 0.00017 -0.06241 0.00000 -0.05935 0.98945 - A15 1.96858 -0.00449 -0.03282 0.00000 -0.02958 1.93900 - A16 1.33149 0.00223 -0.02420 0.00000 -0.02501 1.30648 - A17 2.84483 0.00363 0.08723 0.00000 0.09025 2.93508 - A18 1.81997 -0.00132 0.03585 0.00000 0.03425 1.85422 - A19 1.84517 -0.00627 -0.00485 0.00000 -0.00628 1.83889 - A20 1.89296 -0.00717 -0.06646 0.00000 -0.06579 1.82717 - A21 2.08302 0.00359 0.10463 0.00000 0.10102 2.18404 - A22 2.68006 -0.00101 -0.00635 0.00000 -0.00936 2.67070 - A23 1.64277 0.00640 0.00380 0.00000 0.00917 1.65194 - A24 1.51494 -0.00252 -0.09911 0.00000 -0.09230 1.42264 - A25 1.82213 0.00069 -0.02219 0.00000 -0.02219 1.79994 - A26 2.16970 -0.00437 -0.00791 0.00000 -0.00590 2.16380 - A27 1.63750 -0.00040 0.02594 0.00000 0.02449 1.66198 - A28 2.41943 0.00482 -0.01699 0.00000 -0.01720 2.40223 - A29 2.42489 -0.00184 0.02331 0.00000 0.02892 2.45380 - A30 2.15346 -0.00134 0.05626 0.00000 0.05729 2.21075 - A31 1.65354 0.00335 -0.06731 0.00000 -0.07541 1.57812 - A32 2.24206 0.01130 0.19721 0.00000 0.20041 2.44247 - A33 1.28369 0.00182 -0.01888 0.00000 -0.02102 1.26267 - A34 1.87220 0.00137 0.09985 0.00000 0.09969 1.97189 - A35 1.94729 -0.00008 0.03632 0.00000 0.03252 1.97981 - A36 1.11264 -0.00514 -0.00913 0.00000 -0.01040 1.10224 - A37 2.58026 -0.00894 -0.08238 0.00000 -0.08264 2.49761 - A38 1.44710 0.00543 0.05624 0.00000 0.05560 1.50269 - A39 1.80050 0.01043 0.05637 0.00000 0.05502 1.85552 - A40 1.46868 -0.00378 -0.07292 0.00000 -0.07191 1.39677 - A41 1.86433 0.00032 0.01697 0.00000 0.01665 1.88098 - A42 2.88526 0.00537 0.04269 0.00000 0.04092 2.92618 - A43 1.91834 -0.00210 -0.02359 0.00000 -0.02219 1.89615 - A44 1.90153 -0.00145 0.02606 0.00000 0.02777 1.92931 - A45 1.66304 0.00287 0.06127 0.00000 0.06266 1.72570 - A46 1.87667 -0.00241 -0.03595 0.00000 -0.03473 1.84193 - A47 2.04789 0.00458 0.01709 0.00000 0.01891 2.06680 - A48 1.69787 -0.01081 -0.13509 0.00000 -0.13652 1.56134 - A49 2.07985 -0.01200 0.02922 0.00000 0.04044 2.12029 - A50 1.46192 0.01389 0.16017 0.00000 0.14731 1.60923 - A51 2.42870 0.02357 0.13295 0.00000 0.12018 2.54888 - A52 2.76817 0.01076 0.07512 0.00000 0.07580 2.84397 - A53 2.40455 0.00901 0.03141 0.00000 0.03452 2.43907 - A54 1.80370 0.01423 -0.06223 0.00000 -0.05840 1.74530 - A55 2.41741 -0.03424 -0.15933 0.00000 -0.15462 2.26278 - A56 2.60546 -0.01829 0.08392 0.00000 0.08921 2.69467 - A57 1.88334 -0.00666 -0.11866 0.00000 -0.11866 1.76468 - A58 2.10693 0.01554 0.17487 0.00000 0.17141 2.27834 - A59 1.86459 0.01226 0.13196 0.00000 0.13499 1.99959 - A60 1.85062 -0.00093 -0.02798 0.00000 -0.02798 1.82265 - A61 1.33367 -0.00817 0.05202 0.00000 0.04665 1.38032 - A62 2.80504 -0.00350 0.04293 0.00000 0.04079 2.84583 - A63 1.54958 -0.00330 0.05070 0.00000 0.04489 1.59447 - A64 2.53237 0.00006 0.03286 0.00000 0.03045 2.56282 - A65 1.50354 0.00508 -0.01325 0.00000 -0.00976 1.49378 - A66 3.65509 -0.00063 0.06557 0.00000 0.06422 3.71932 - A67 2.94743 -0.00413 -0.07526 0.00000 -0.07493 2.87250 - A68 2.89478 -0.00014 -0.04480 0.00000 -0.05046 2.84432 - A69 3.18352 -0.00080 0.02004 0.00000 0.02633 3.20985 - D1 2.81595 0.00246 0.07994 0.00000 0.08201 2.89796 - D2 0.16515 0.00357 0.02337 0.00000 0.01978 0.18493 - D3 0.91473 0.00046 -0.05755 0.00000 -0.06788 0.84685 - D4 2.31610 0.00319 0.02934 0.00000 0.03833 2.35443 - D5 -2.58431 0.00045 -0.12946 0.00000 -0.13530 -2.71961 - D6 -1.18294 0.00317 -0.04257 0.00000 -0.02909 -1.21203 - D7 -0.13315 0.00292 -0.01543 0.00000 -0.02162 -0.15477 - D8 3.14135 -0.00401 -0.03692 0.00000 -0.04108 3.10028 - D9 -2.76045 0.00135 -0.02667 0.00000 -0.02252 -2.78297 - D10 0.51406 -0.00557 -0.04816 0.00000 -0.04198 0.47208 - D11 -3.03151 0.00162 0.03414 0.00000 0.03283 -2.99868 - D12 -3.09821 0.00128 0.02770 0.00000 0.02784 -3.07037 - D13 -1.06398 0.00056 0.02404 0.00000 0.02310 -1.04087 - D14 -0.01380 0.00281 0.03331 0.00000 0.03570 0.02190 - D15 -0.88275 -0.00056 0.05959 0.00000 0.05828 -0.82447 - D16 2.31237 0.00055 0.08707 0.00000 0.08525 2.39762 - D17 1.02541 -0.00561 -0.12408 0.00000 -0.12187 0.90354 - D18 -1.00030 -0.00384 -0.06051 0.00000 -0.05822 -1.05852 - D19 2.13216 -0.00449 -0.06037 0.00000 -0.05321 2.07895 - D20 1.16512 -0.00116 0.00306 0.00000 -0.00155 1.16356 - D21 2.63415 0.00171 0.05110 0.00000 0.05259 2.68674 - D22 -1.92346 -0.00003 0.03076 0.00000 0.02579 -1.89767 - D23 -0.45442 0.00284 0.07880 0.00000 0.07993 -0.37449 - D24 1.46495 0.00011 0.07556 0.00000 0.07625 1.54120 - D25 2.93398 0.00298 0.12360 0.00000 0.13039 3.06437 - D26 -2.13367 0.00112 -0.00926 0.00000 -0.01582 -2.14949 - D27 -2.56258 0.00034 0.00014 0.00000 -0.00118 -2.56376 - D28 1.72509 -0.00387 -0.06517 0.00000 -0.05658 1.66851 - D29 -1.34537 0.00215 0.05510 0.00000 0.05207 -1.29330 - D30 1.49886 0.00359 0.05523 0.00000 0.05294 1.55181 - D31 -3.08227 -0.00138 0.00702 0.00000 0.00689 -3.07537 - D32 -0.23803 0.00007 0.00715 0.00000 0.00777 -0.23027 - D33 0.64461 0.00118 -0.02349 0.00000 -0.02300 0.62161 - D34 -2.06237 -0.00028 -0.05819 0.00000 -0.05613 -2.11851 - D35 -3.01842 0.00043 0.04330 0.00000 0.04341 -2.97500 - D36 0.55779 -0.00103 0.00860 0.00000 0.01028 0.56807 - D37 2.87595 0.00315 0.06908 0.00000 0.07461 2.95055 - D38 -0.00100 -0.00019 -0.00242 0.00000 -0.00210 -0.00311 - D39 2.68473 -0.00113 -0.01123 0.00000 -0.01107 2.67366 - D40 -1.50996 -0.00133 -0.03291 0.00000 -0.03278 -1.54274 - D41 -3.10391 0.00108 0.01296 0.00000 0.01262 -3.09129 - D42 0.00201 0.00038 0.00482 0.00000 0.00461 0.00662 - D43 1.90561 -0.00289 -0.04037 0.00000 -0.03975 1.86586 - D44 2.68479 -0.00351 -0.06441 0.00000 -0.06573 2.61906 - D45 1.00720 0.00321 0.05899 0.00000 0.05923 1.06642 - D46 -2.17007 0.00250 0.05085 0.00000 0.05122 -2.11885 - D47 -0.26647 -0.00077 0.00566 0.00000 0.00686 -0.25961 - D48 0.51271 -0.00138 -0.01838 0.00000 -0.01912 0.49358 - D49 0.00234 0.00044 0.00561 0.00000 0.00559 0.00794 - D50 3.14014 -0.00063 -0.00376 0.00000 -0.00661 3.13353 - D51 -1.15558 -0.00386 -0.04620 0.00000 -0.04608 -1.20166 - D52 0.07112 -0.00087 0.00459 0.00000 0.00130 0.07243 - D53 -2.68976 0.00063 -0.01589 0.00000 -0.01622 -2.70597 - D54 -3.14049 -0.00055 -0.01102 0.00000 -0.01284 3.12986 - D55 0.30942 0.00167 -0.02298 0.00000 -0.01925 0.29017 - D56 -0.14131 0.00049 -0.01811 0.00000 -0.01587 -0.15719 - D57 -1.62564 -0.00162 -0.02493 0.00000 -0.02442 -1.65007 - D58 1.97407 -0.00122 -0.03557 0.00000 -0.03607 1.93800 - D59 0.43061 -0.00024 -0.00668 0.00000 -0.00780 0.42281 - D60 2.31624 -0.00019 0.00668 0.00000 0.00137 2.31762 - D61 -3.08581 -0.00172 -0.00097 0.00000 -0.00078 -3.08659 - D62 -1.20018 -0.00167 0.01239 0.00000 0.00840 -1.19178 - D63 2.65885 0.00125 -0.00412 0.00000 -0.00322 2.65562 - D64 -0.84330 0.00200 0.04102 0.00000 0.03849 -0.80481 - D65 -0.45902 0.00047 -0.01745 0.00000 -0.01751 -0.47654 - D66 -2.24764 -0.00166 -0.11235 0.00000 -0.11341 -2.36106 - D67 2.96381 0.00025 -0.04905 0.00000 -0.04805 2.91576 - D68 1.17519 -0.00188 -0.14396 0.00000 -0.14395 1.03124 - D69 -2.46697 0.00373 0.00841 0.00000 0.01088 -2.45609 - D70 -2.00853 0.00210 0.00049 0.00000 0.00278 -2.00575 - D71 0.52993 0.00196 0.02766 0.00000 0.02877 0.55870 - D72 -1.09343 0.00618 0.02887 0.00000 0.03202 -1.06141 - D73 -0.63499 0.00455 0.02094 0.00000 0.02391 -0.61107 - D74 1.90347 0.00442 0.04812 0.00000 0.04991 1.95338 - D75 0.05917 -0.00000 0.00359 0.00000 0.00287 0.06205 - D76 -0.00096 -0.00018 -0.00231 0.00000 -0.00193 -0.00289 - D77 -1.84746 0.00079 0.00624 0.00000 0.00270 -1.84476 - D78 -3.02355 -0.00174 -0.00241 0.00000 -0.00545 -3.02900 - D79 -0.08385 -0.00614 -0.11346 0.00000 -0.11575 -0.19960 - D80 0.36854 -0.00205 -0.04010 0.00000 -0.04005 0.32849 - D81 3.02557 -0.00573 -0.11506 0.00000 -0.11519 2.91037 - D82 0.84142 -0.00384 -0.02396 0.00000 -0.01748 0.82394 - D83 1.51238 -0.00685 -0.05526 0.00000 -0.06159 1.45079 - D84 -2.14997 -0.01017 -0.01886 0.00000 -0.01548 -2.16545 - D85 0.00893 0.00004 -0.03138 0.00000 -0.02482 -0.01589 - D86 1.65025 0.00662 0.00161 0.00000 -0.00211 1.64813 - D87 0.67002 -0.00334 -0.04908 0.00000 -0.04517 0.62485 - D88 -2.57189 -0.00121 -0.02247 0.00000 -0.02609 -2.59798 - D89 -2.04640 -0.00158 -0.04834 0.00000 -0.04472 -2.09111 - D90 1.94373 0.00083 0.00272 0.00000 0.00307 1.94680 - D91 2.94215 0.00231 0.06141 0.00000 0.06059 3.00274 - D92 1.50544 0.00077 0.00080 0.00000 0.00127 1.50671 - Item Value Threshold Converged? - Maximum Force 0.120829 0.000450 NO - RMS Force 0.017139 0.000300 NO - Maximum Displacement 1.805402 0.001800 NO - RMS Displacement 0.324022 0.001200 NO - Predicted change in Energy=-1.145178D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:59:18 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.209199 3.066968 0.026052 - 2 1 0 -0.235796 2.996051 0.023769 - 3 1 0 -1.579485 1.988798 -0.251842 - 4 8 0 -1.464949 -0.011826 0.071164 - 5 1 0 -0.488655 -0.015825 0.054627 - 6 1 0 -1.459104 -1.117015 0.245932 - 7 8 0 1.170619 1.055823 -0.311782 - 8 1 0 2.122405 1.126159 -0.295087 - 9 1 0 0.901181 0.206308 -0.590840 - 10 8 0 2.601984 -3.660393 -0.043677 - 11 1 0 3.525106 -3.438231 -0.094770 - 12 1 0 2.443053 -3.841102 0.901440 - 13 8 0 -2.551582 -3.350482 -0.166733 - 14 1 0 -1.678003 -2.903777 -0.114875 - 15 1 0 -2.671286 -3.709815 0.735176 - 16 8 0 0.088541 -2.366774 -0.201365 - 17 1 0 1.125700 -2.386266 -0.212023 - 18 1 0 0.060221 -3.153097 -0.809829 - 19 8 0 1.650471 3.543600 0.022140 - 20 1 0 2.563825 3.199696 -0.022875 - 21 1 0 1.449578 3.997085 -0.808260 - 22 8 0 -3.701229 1.297656 0.448017 - 23 1 0 -2.779938 0.948158 0.351077 - 24 1 0 -3.897738 1.750714 -0.390637 - 25 8 0 -1.411875 6.353289 -0.324689 - 26 1 0 -0.398014 6.067262 -0.159904 - 27 1 0 -1.038025 7.400065 -0.735410 - 28 8 0 -2.923369 4.978833 -0.314540 - 29 1 0 -2.056026 4.427980 -0.208901 - 30 1 0 -3.498239 4.511572 0.316661 - 31 8 0 0.936749 6.167345 -0.051566 - 32 1 0 1.655092 5.535294 0.072130 - 33 1 0 1.404438 6.904116 -0.435838 - 34 8 0 0.183605 -5.351128 0.072387 - 35 1 0 1.082405 -4.958810 0.022633 - 36 1 0 0.040078 -5.740252 -0.806964 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.975985 0.000000 - 3 H 1.173366 1.701770 0.000000 - 4 O 3.089727 3.249676 2.029765 0.000000 - 5 H 3.166009 3.022630 2.302683 0.976443 0.000000 - 6 H 4.197203 4.296877 3.147752 1.118937 1.480199 - 7 O 3.134066 2.419728 2.904670 2.869276 2.008948 - 8 H 3.869038 3.026430 3.801317 3.781305 2.871247 - 9 H 3.607996 3.074594 3.073418 2.466659 1.548423 - 10 O 7.732228 7.236421 7.031456 5.464904 4.779601 - 11 H 8.046481 7.453753 7.452125 6.055447 5.276880 - 12 H 7.862995 7.395486 7.176253 5.534004 4.893337 - 13 O 6.559179 6.758524 5.427718 3.519089 3.927418 - 14 H 5.990779 6.075126 4.895483 2.905750 3.127866 - 15 H 6.968883 7.169822 5.885611 3.946046 4.344259 - 16 O 5.591189 5.377339 4.664318 2.834322 2.434265 - 17 H 5.936851 5.556853 5.144006 3.525567 2.880319 - 18 H 6.403071 6.212450 5.425778 3.601371 3.300155 - 19 O 2.899122 1.964132 3.595148 4.727505 4.152881 - 20 H 3.775674 2.807405 4.322698 5.153032 4.434322 - 21 H 2.937735 2.129513 3.676689 5.033808 4.539247 - 22 O 3.085245 3.882494 2.338649 2.618723 3.492939 - 23 H 2.657483 3.282325 1.699273 1.652004 2.503423 - 24 H 3.022316 3.890040 2.334575 3.039451 3.865329 - 25 O 3.311193 3.574301 4.368316 6.377633 6.446846 - 26 H 3.113578 3.080972 4.247140 6.176331 6.087544 - 27 H 4.402824 4.540403 5.459747 7.467862 7.478061 - 28 O 2.590292 3.356922 3.278760 5.213678 5.568728 - 29 H 1.620084 2.327615 2.485668 4.487726 4.719481 - 30 H 2.722322 3.609172 3.220125 4.965447 5.442755 - 31 O 3.771400 3.381958 4.881783 6.630639 6.346231 - 32 H 3.781391 3.166315 4.810934 6.364370 5.950704 - 33 H 4.665635 4.263165 5.753087 7.504711 7.190963 - 34 O 8.532666 8.357850 7.555668 5.588012 5.377519 - 35 H 8.346530 8.063341 7.445149 5.564532 5.186747 - 36 H 8.934301 8.780047 7.916398 5.987577 5.812999 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.456546 0.000000 - 8 H 4.260486 0.954528 0.000000 - 9 H 2.832369 0.933887 1.557236 0.000000 - 10 O 4.800529 4.935927 4.817083 4.259518 0.000000 - 11 H 5.508763 5.078112 4.779264 4.518156 0.950853 - 12 H 4.803871 5.202968 5.119393 4.581026 0.975275 - 13 O 2.520353 5.769865 6.473249 4.975158 5.164342 - 14 H 1.835924 4.881788 5.542199 4.068337 4.346933 - 15 H 2.903680 6.210286 6.886767 5.464143 5.330707 - 16 O 2.038916 3.591274 4.043015 2.726320 2.831203 - 17 H 2.915807 3.443827 3.652048 2.629706 1.957333 - 18 H 2.751110 4.381328 4.778033 3.469981 2.702758 - 19 O 5.607216 2.555542 2.483419 3.474866 7.266857 - 20 H 5.906793 2.573069 2.137406 3.470928 6.860226 - 21 H 5.977104 2.995886 2.993035 3.836405 7.781362 - 22 O 3.301303 4.936667 5.873358 4.842773 8.034582 - 23 H 2.453690 4.007228 4.947947 3.871458 7.096454 - 24 H 3.817856 5.116379 6.053207 5.045284 8.464445 - 25 O 7.492214 5.893436 6.309904 6.573160 10.791842 - 26 H 7.273545 5.253399 5.548449 6.018671 10.180411 - 27 H 8.583763 6.731046 7.038757 7.451951 11.664557 - 28 O 6.294249 5.670164 6.348489 6.122134 10.258612 - 29 H 5.595548 4.668326 5.326231 5.168507 9.335209 - 30 H 5.986992 5.842549 6.589909 6.222038 10.204096 - 31 O 7.674016 5.123482 5.184461 5.985486 9.967823 - 32 H 7.347220 4.521921 4.449011 5.422730 9.245035 - 33 H 8.544193 5.854280 5.824094 6.718477 10.639396 - 34 O 4.544923 6.493905 6.771206 5.642684 2.953069 - 35 H 4.611780 6.024568 6.181375 5.204578 1.999851 - 36 H 4.972973 6.907240 7.193449 6.012469 3.387002 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.524984 0.000000 - 13 O 6.077748 5.131090 0.000000 - 14 H 5.230525 4.346790 0.982535 0.000000 - 15 H 6.257623 5.118725 0.978207 1.535869 0.000000 - 16 O 3.601300 2.988905 2.817647 1.848386 3.208974 - 17 H 2.622504 2.256495 3.801864 2.852719 4.131110 - 18 H 3.549372 3.013251 2.697044 1.888529 3.187178 - 19 O 7.230068 7.478983 8.075970 7.257147 8.473372 - 20 H 6.707556 7.102238 8.312215 7.433300 8.701860 - 21 H 7.752471 8.083764 8.390923 7.608182 8.874684 - 22 O 8.656973 8.022758 4.827504 4.697056 5.120352 - 23 H 7.693684 7.107711 4.335733 4.033457 4.675045 - 24 H 9.061529 8.552397 5.280575 5.164063 5.708678 - 25 O 10.968159 10.967656 9.771748 9.263267 10.196837 - 26 H 10.283459 10.362133 9.660839 9.062006 10.077707 - 27 H 11.777150 11.881121 10.871455 10.342331 11.325175 - 28 O 10.605570 10.395594 8.338919 7.982879 8.755459 - 29 H 9.645691 9.479045 7.794346 7.342098 8.215445 - 30 H 10.615839 10.266845 7.933583 7.647672 8.273464 - 31 O 9.948294 10.165933 10.137591 9.440667 10.544912 - 32 H 9.167823 9.445923 9.834134 9.075374 10.228842 - 33 H 10.563035 10.877810 10.994512 10.285875 11.429713 - 34 O 3.853926 2.841235 3.397206 3.080613 3.359107 - 35 H 2.879710 1.967977 3.978497 3.444114 4.019689 - 36 H 4.236973 3.507093 3.582959 3.387681 3.721877 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 1.037397 0.000000 - 18 H 0.994653 1.442444 0.000000 - 19 O 6.117360 5.957644 6.933023 0.000000 - 20 H 6.094626 5.771218 6.873522 0.976991 0.000000 - 21 H 6.536011 6.419312 7.283915 0.967249 1.579305 - 22 O 5.311507 6.107879 5.961533 5.819479 6.564328 - 23 H 4.418386 5.166186 5.121962 5.145196 5.810771 - 24 H 5.734104 6.510102 6.315735 5.845292 6.632238 - 25 O 8.849065 9.101198 9.631915 4.170444 5.083545 - 26 H 8.448161 8.589911 9.254588 3.255503 4.124827 - 27 H 9.846091 10.036330 10.610415 4.761745 5.578900 - 28 O 7.939922 8.405365 8.676140 4.805545 5.775786 - 29 H 7.125160 7.520462 7.893816 3.817542 4.783964 - 30 H 7.774637 8.321087 8.525184 5.247183 6.211676 - 31 O 8.577475 8.557203 9.392225 2.720087 3.384544 - 32 H 8.060494 7.944314 8.877477 1.992327 2.507955 - 33 H 9.366748 9.297257 10.153537 3.400492 3.903517 - 34 O 2.998391 3.123914 2.371681 9.015010 8.876436 - 35 H 2.785066 2.583586 2.235722 8.521365 8.292038 - 36 H 3.427748 3.575157 2.587235 9.458894 9.322380 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 5.949451 0.000000 - 23 H 5.341238 0.990113 0.000000 - 24 H 5.815013 0.973251 1.563238 0.000000 - 25 O 3.738108 5.603360 5.616377 5.231401 0.000000 - 26 H 2.849490 5.833519 5.669206 5.561825 1.066246 - 27 H 4.215893 6.762585 6.770659 6.341293 1.184988 - 28 O 4.508909 3.838962 4.087782 3.372824 2.042999 - 29 H 3.582480 3.596827 3.598164 3.254640 2.033507 - 30 H 5.100102 3.222998 3.635253 2.877883 2.855900 - 31 O 2.354911 6.743463 6.419953 6.556970 2.371752 - 32 H 1.784211 6.840252 6.386636 6.735809 3.198885 - 33 H 2.931137 7.634228 7.321317 7.394097 2.871826 - 34 O 9.474561 7.709693 6.967156 8.204139 11.819331 - 35 H 9.001847 7.887171 7.065255 8.366021 11.589031 - 36 H 9.838822 8.068737 7.350400 8.473151 12.189934 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.586564 0.000000 - 28 O 2.754271 3.097421 0.000000 - 29 H 2.332092 3.185409 1.032901 0.000000 - 30 H 3.501240 3.937372 0.973253 1.537264 0.000000 - 31 O 1.342887 2.426309 4.047497 3.465090 4.748293 - 32 H 2.133559 3.373777 4.628334 3.882978 5.259717 - 33 H 2.006314 2.510246 4.738285 4.261169 5.506974 - 34 O 11.435553 12.835024 10.794031 10.036235 10.530361 - 35 H 11.126510 12.562350 10.719919 9.900261 10.524110 - 36 H 11.833343 13.184664 11.132084 10.399244 10.903308 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.964783 0.000000 - 33 H 0.953535 1.481395 0.000000 - 34 O 11.543735 10.985420 12.326384 0.000000 - 35 H 11.127355 10.509835 11.876149 0.981952 0.000000 - 36 H 11.965179 11.424492 12.723178 0.972253 1.544451 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.84D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.185436 -0.513292 -0.116490 - 2 1 0 2.011546 0.446723 -0.142575 - 3 1 0 1.156395 -0.986502 0.189999 - 4 8 0 -0.849089 -1.094592 -0.103761 - 5 1 0 -0.956569 -0.124169 -0.116777 - 6 1 0 -1.950815 -1.211261 -0.260634 - 7 8 0 -0.062606 1.649987 0.181672 - 8 1 0 -0.094004 2.602855 0.134978 - 9 1 0 -0.875004 1.301233 0.482547 - 10 8 0 -4.907270 2.565158 -0.053003 - 11 1 0 -4.783792 3.507759 -0.033548 - 12 1 0 -5.082298 2.357955 -0.989802 - 13 8 0 -4.050049 -2.520154 0.221232 - 14 1 0 -3.699387 -1.606323 0.135649 - 15 1 0 -4.406282 -2.705888 -0.670671 - 16 8 0 -3.352019 0.208969 0.159783 - 17 1 0 -3.481446 1.238056 0.139299 - 18 1 0 -4.122937 0.117041 0.781530 - 19 8 0 2.355580 2.379415 -0.207053 - 20 1 0 1.917203 3.252234 -0.184173 - 21 1 0 2.838557 2.254195 0.621574 - 22 8 0 0.685565 -3.190678 -0.433863 - 23 1 0 0.241455 -2.308906 -0.359238 - 24 1 0 1.167759 -3.311322 0.402888 - 25 8 0 5.478956 -0.355916 0.186759 - 26 1 0 5.084729 0.616229 -0.004026 - 27 1 0 6.485324 0.139468 0.568878 - 28 8 0 4.272839 -2.003872 0.244800 - 29 1 0 3.631638 -1.203476 0.121877 - 30 1 0 3.861159 -2.644772 -0.360995 - 31 8 0 5.041034 1.949954 -0.154406 - 32 1 0 4.334697 2.593097 -0.289536 - 33 1 0 5.728864 2.504967 0.203476 - 34 8 0 -6.332878 -0.020964 -0.068167 - 35 1 0 -6.037653 0.915420 -0.052079 - 36 1 0 -6.693130 -0.176740 0.821342 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.6625280 0.1574112 0.1279837 - Leave Link 202 at Mon Mar 18 17:59:18 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 859.4200314438 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 2950 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.33D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 174 - GePol: Fraction of low-weight points (<1% of avg) = 5.90% - GePol: Cavity surface area = 376.962 Ang**2 - GePol: Cavity volume = 355.875 Ang**3 - Leave Link 301 at Mon Mar 18 17:59:18 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.65D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:59:19 2024, MaxMem= 13421772800 cpu: 9.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:59:19 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999960 0.006648 -0.000225 0.005900 Ang= 1.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.231949939493 - Leave Link 401 at Mon Mar 18 17:59:20 2024, MaxMem= 13421772800 cpu: 24.1 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 26107500. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2391. - Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1495 252. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. - Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1478 228. - E= -916.909808717232 - DIIS: error= 1.24D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.909808717232 IErMin= 1 ErrMin= 1.24D-02 - ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 5.79D-02 - IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=3.92D-03 MaxDP=1.35D-01 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.91D-03 CP: 9.88D-01 - E= -916.237241293049 Delta-E= 0.672567424183 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.12D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -916.909808717232 IErMin= 1 ErrMin= 1.24D-02 - ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D+00 BMatP= 5.79D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.925D+00 0.750D-01 - Coeff: 0.925D+00 0.750D-01 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=2.15D-03 MaxDP=9.93D-02 DE= 6.73D-01 OVMax= 1.27D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.55D-03 CP: 9.82D-01 3.69D-01 - E= -916.997092477569 Delta-E= -0.759851184521 Rises=F Damp=F - DIIS: error= 3.91D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -916.997092477569 IErMin= 3 ErrMin= 3.91D-03 - ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-03 BMatP= 5.79D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.535D-01 0.643D-01 0.882D+00 - Coeff: 0.535D-01 0.643D-01 0.882D+00 - Gap= 0.193 Goal= None Shift= 0.000 - RMSDP=4.25D-04 MaxDP=1.62D-02 DE=-7.60D-01 OVMax= 1.99D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.44D-04 CP: 9.81D-01 4.31D-01 9.69D-01 - E= -916.999139692160 Delta-E= -0.002047214590 Rises=F Damp=F - DIIS: error= 3.00D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -916.999139692160 IErMin= 4 ErrMin= 3.00D-03 - ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.53D-03 BMatP= 8.53D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.239D-01 0.382D-01 0.556D+00 0.430D+00 - Coeff: -0.239D-01 0.382D-01 0.556D+00 0.430D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=1.91D-04 MaxDP=9.03D-03 DE=-2.05D-03 OVMax= 1.05D-02 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 9.30D-05 CP: 9.81D-01 4.37D-01 9.91D-01 5.28D-01 - E= -917.003815985814 Delta-E= -0.004676293654 Rises=F Damp=F - DIIS: error= 3.77D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.003815985814 IErMin= 5 ErrMin= 3.77D-04 - ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-05 BMatP= 6.53D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-01 0.104D-01 0.144D+00 0.147D+00 0.710D+00 - Coeff: -0.114D-01 0.104D-01 0.144D+00 0.147D+00 0.710D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=3.09D-05 MaxDP=1.95D-03 DE=-4.68D-03 OVMax= 2.27D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.63D-05 CP: 9.81D-01 4.39D-01 9.91D-01 5.60D-01 9.15D-01 - E= -917.003843458698 Delta-E= -0.000027472884 Rises=F Damp=F - DIIS: error= 2.84D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.003843458698 IErMin= 6 ErrMin= 2.84D-04 - ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-05 BMatP= 6.04D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.487D-02 0.317D-02 0.426D-01 0.547D-01 0.432D+00 0.472D+00 - Coeff: -0.487D-02 0.317D-02 0.426D-01 0.547D-01 0.432D+00 0.472D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=8.99D-04 DE=-2.75D-05 OVMax= 1.13D-03 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.03D-05 CP: 9.81D-01 4.38D-01 9.92D-01 5.57D-01 9.43D-01 - CP: 6.31D-01 - E= -917.003861156782 Delta-E= -0.000017698084 Rises=F Damp=F - DIIS: error= 7.83D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.003861156782 IErMin= 7 ErrMin= 7.83D-05 - ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.92D-07 BMatP= 2.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-03-0.605D-04-0.260D-02 0.163D-02 0.684D-01 0.197D+00 - Coeff-Com: 0.735D+00 - Coeff: -0.179D-03-0.605D-04-0.260D-02 0.163D-02 0.684D-01 0.197D+00 - Coeff: 0.735D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=4.58D-06 MaxDP=1.88D-04 DE=-1.77D-05 OVMax= 2.62D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.90D-06 CP: 9.81D-01 4.38D-01 9.92D-01 5.60D-01 9.56D-01 - CP: 7.01D-01 7.66D-01 - E= -917.003861856928 Delta-E= -0.000000700146 Rises=F Damp=F - DIIS: error= 1.83D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.003861856928 IErMin= 8 ErrMin= 1.83D-05 - ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-07 BMatP= 9.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-04-0.122D-03-0.260D-02-0.428D-03 0.285D-01 0.103D+00 - Coeff-Com: 0.442D+00 0.429D+00 - Coeff: 0.172D-04-0.122D-03-0.260D-02-0.428D-03 0.285D-01 0.103D+00 - Coeff: 0.442D+00 0.429D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=4.40D-05 DE=-7.00D-07 OVMax= 6.76D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 5.98D-07 CP: 9.81D-01 4.38D-01 9.92D-01 5.60D-01 9.56D-01 - CP: 7.01D-01 8.08D-01 6.05D-01 - E= -917.003861952886 Delta-E= -0.000000095958 Rises=F Damp=F - DIIS: error= 2.09D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.003861952886 IErMin= 9 ErrMin= 2.09D-06 - ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-09 BMatP= 1.32D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.347D-04-0.473D-04-0.807D-03-0.490D-03 0.141D-02 0.131D-01 - Coeff-Com: 0.790D-01 0.159D+00 0.749D+00 - Coeff: 0.347D-04-0.473D-04-0.807D-03-0.490D-03 0.141D-02 0.131D-01 - Coeff: 0.790D-01 0.159D+00 0.749D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=2.14D-07 MaxDP=6.51D-06 DE=-9.60D-08 OVMax= 1.01D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.48D-07 CP: 9.81D-01 4.38D-01 9.92D-01 5.60D-01 9.57D-01 - CP: 7.02D-01 8.18D-01 6.48D-01 9.06D-01 - E= -917.003861955328 Delta-E= -0.000000002442 Rises=F Damp=F - DIIS: error= 6.45D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -917.003861955328 IErMin=10 ErrMin= 6.45D-07 - ErrMax= 6.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-10 BMatP= 3.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-04-0.125D-04-0.196D-03-0.175D-03-0.907D-03-0.746D-04 - Coeff-Com: 0.941D-02 0.407D-01 0.299D+00 0.652D+00 - Coeff: 0.114D-04-0.125D-04-0.196D-03-0.175D-03-0.907D-03-0.746D-04 - Coeff: 0.941D-02 0.407D-01 0.299D+00 0.652D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=6.27D-08 MaxDP=3.30D-06 DE=-2.44D-09 OVMax= 3.50D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 5.07D-08 CP: 9.81D-01 4.38D-01 9.92D-01 5.60D-01 9.57D-01 - CP: 7.03D-01 8.19D-01 6.52D-01 9.41D-01 8.50D-01 - E= -917.003861955464 Delta-E= -0.000000000136 Rises=F Damp=F - DIIS: error= 4.49D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -917.003861955464 IErMin=11 ErrMin= 4.49D-07 - ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.63D-11 BMatP= 2.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D-05-0.276D-06 0.499D-05-0.314D-04-0.785D-03-0.207D-02 - Coeff-Com: -0.641D-02 0.525D-03 0.693D-01 0.410D+00 0.530D+00 - Coeff: 0.137D-05-0.276D-06 0.499D-05-0.314D-04-0.785D-03-0.207D-02 - Coeff: -0.641D-02 0.525D-03 0.693D-01 0.410D+00 0.530D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=2.42D-08 MaxDP=1.43D-06 DE=-1.36D-10 OVMax= 1.40D-06 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.30D-08 CP: 9.81D-01 4.38D-01 9.92D-01 5.60D-01 9.57D-01 - CP: 7.03D-01 8.19D-01 6.54D-01 9.50D-01 9.08D-01 - CP: 6.73D-01 - E= -917.003861955536 Delta-E= -0.000000000072 Rises=F Damp=F - DIIS: error= 2.80D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -917.003861955536 IErMin=12 ErrMin= 2.80D-08 - ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-13 BMatP= 9.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.628D-07 0.244D-06 0.743D-05-0.256D-05-0.158D-03-0.478D-03 - Coeff-Com: -0.185D-02-0.102D-02 0.666D-02 0.807D-01 0.133D+00 0.783D+00 - Coeff: 0.628D-07 0.244D-06 0.743D-05-0.256D-05-0.158D-03-0.478D-03 - Coeff: -0.185D-02-0.102D-02 0.666D-02 0.807D-01 0.133D+00 0.783D+00 - Gap= 0.200 Goal= None Shift= 0.000 - RMSDP=3.75D-09 MaxDP=2.18D-07 DE=-7.23D-11 OVMax= 2.53D-07 - - Error on total polarization charges = 0.02013 - SCF Done: E(RB3LYP) = -917.003861956 A.U. after 12 cycles - NFock= 12 Conv=0.38D-08 -V/T= 2.0092 - KE= 9.086423416005D+02 PE=-3.882464921678D+03 EE= 1.197398686678D+03 - Leave Link 502 at Mon Mar 18 17:59:37 2024, MaxMem= 13421772800 cpu: 448.1 elap: 17.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 244 - Leave Link 701 at Mon Mar 18 17:59:38 2024, MaxMem= 13421772800 cpu: 34.6 elap: 1.3 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 17:59:38 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 17:59:41 2024, MaxMem= 13421772800 cpu: 60.7 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.84507462D+00 8.83782514D+00 8.32698664D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.021928021 -0.095123007 -0.021635031 - 2 1 0.003235439 -0.006866450 0.001920321 - 3 1 0.038219633 0.096116760 0.022633931 - 4 8 0.025332870 -0.099232863 0.012705759 - 5 1 -0.009685484 0.019503715 0.005253487 - 6 1 -0.017855562 0.081112601 -0.013419696 - 7 8 -0.014735904 0.033548901 0.012329888 - 8 1 0.012131397 -0.009796804 -0.001916377 - 9 1 0.010353021 -0.037415611 -0.020453977 - 10 8 -0.025871966 -0.003261056 0.009006572 - 11 1 0.021584990 0.004231149 -0.003944884 - 12 1 0.005545474 0.002859079 0.000127210 - 13 8 0.005121712 0.005506751 0.009130982 - 14 1 -0.010821287 -0.011718987 -0.000045577 - 15 1 -0.000662791 0.000964701 -0.007176348 - 16 8 0.057171294 -0.019323692 -0.025014714 - 17 1 -0.034684256 0.010951799 0.014542009 - 18 1 -0.016676592 0.009765129 0.008769767 - 19 8 0.007583424 0.010522760 0.008868726 - 20 1 -0.007406286 0.006034969 -0.004100312 - 21 1 0.005702342 -0.007307159 -0.009696319 - 22 8 0.002079176 0.002835570 -0.003542094 - 23 1 -0.019543449 -0.002734119 0.005299299 - 24 1 -0.001395162 -0.001352175 0.003239027 - 25 8 0.091871117 0.124290906 -0.036614754 - 26 1 -0.057969170 0.006366944 -0.004559642 - 27 1 -0.034837229 -0.076632872 0.030672030 - 28 8 -0.019698209 -0.056691239 0.010845710 - 29 1 -0.037713495 0.019719288 -0.008304374 - 30 1 -0.006349721 -0.003494145 -0.001370311 - 31 8 0.049129919 -0.003710663 0.007972565 - 32 1 0.001972426 -0.015786558 0.012975913 - 33 1 0.000192736 0.022783490 -0.009421107 - 34 8 0.008307639 0.004011778 -0.004267887 - 35 1 -0.007509718 -0.009070070 -0.002841002 - 36 1 -0.000190309 -0.001608817 0.002031209 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.124290906 RMS 0.030164269 - Leave Link 716 at Mon Mar 18 17:59:41 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.168834054 RMS 0.028078266 - Search for a local minimum. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .28078D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 6 7 - ITU= 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00344 0.00350 0.00414 0.00434 - Eigenvalues --- 0.00536 0.00543 0.00585 0.00641 0.00727 - Eigenvalues --- 0.00774 0.00825 0.00856 0.00894 0.00965 - Eigenvalues --- 0.01029 0.01129 0.01211 0.01327 0.01425 - Eigenvalues --- 0.01425 0.01426 0.01464 0.01518 0.01548 - Eigenvalues --- 0.01586 0.01936 0.02034 0.02945 0.03299 - Eigenvalues --- 0.03365 0.03997 0.04353 0.04472 0.05030 - Eigenvalues --- 0.05441 0.05523 0.06191 0.06210 0.06422 - Eigenvalues --- 0.06654 0.06998 0.07300 0.07400 0.08226 - Eigenvalues --- 0.08599 0.08907 0.09412 0.10186 0.10237 - Eigenvalues --- 0.10660 0.11163 0.11400 0.12043 0.12513 - Eigenvalues --- 0.12680 0.13332 0.13755 0.14116 0.15041 - Eigenvalues --- 0.15285 0.15756 0.15825 0.15902 0.15999 - Eigenvalues --- 0.16000 0.16034 0.16102 0.16308 0.17165 - Eigenvalues --- 0.17960 0.18082 0.19028 0.20690 0.22759 - Eigenvalues --- 0.26774 0.35388 0.40703 0.43158 0.45475 - Eigenvalues --- 0.48594 0.49489 0.49794 0.50671 0.50916 - Eigenvalues --- 0.52149 0.52490 0.53080 0.53370 0.53375 - Eigenvalues --- 0.53376 0.53377 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53377 0.53377 0.53378 0.54118 - Eigenvalues --- 0.65876 1.01749 - RFO step: Lambda=-2.25884036D-01 EMin= 2.30352842D-03 - Quartic linear search produced a step of 0.06467. - Iteration 1 RMS(Cart)= 0.24367237 RMS(Int)= 0.01622762 - Iteration 2 RMS(Cart)= 0.07286520 RMS(Int)= 0.00161927 - Iteration 3 RMS(Cart)= 0.00201857 RMS(Int)= 0.00080137 - Iteration 4 RMS(Cart)= 0.00000882 RMS(Int)= 0.00080136 - Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080136 - ITry= 1 IFail=0 DXMaxC= 1.87D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84435 0.08947 -0.00186 0.04833 0.04649 1.89083 - R2 2.21734 -0.08177 -0.00607 -0.15477 -0.16108 2.05626 - R3 3.06152 0.04656 0.01086 0.11627 0.12713 3.18865 - R4 3.71167 0.08468 0.00757 0.17151 0.17904 3.89071 - R5 3.83570 0.02150 0.02545 0.07856 0.10385 3.93956 - R6 3.21116 0.00935 0.02074 0.08556 0.10657 3.31773 - R7 1.84521 -0.03127 -0.00045 -0.02470 -0.02517 1.82004 - R8 2.11448 -0.07562 -0.00788 -0.15046 -0.15834 1.95614 - R9 3.12183 -0.00572 0.01018 0.01958 0.02940 3.15123 - R10 2.92610 -0.01920 0.01608 0.02701 0.04307 2.96917 - R11 3.46939 0.00278 0.01759 0.04233 0.06003 3.52943 - R12 3.85299 0.00608 0.01639 0.04824 0.06489 3.91788 - R13 1.80380 0.00264 -0.00209 -0.00840 -0.01021 1.79359 - R14 1.76479 0.02361 -0.00927 -0.04371 -0.05274 1.71205 - R15 4.82927 0.00983 0.02859 0.09110 0.11928 4.94855 - R16 4.03911 -0.00817 0.01769 0.03040 0.04875 4.08786 - R17 1.79685 0.02216 -0.00343 -0.00336 -0.00679 1.79006 - R18 1.84300 -0.00272 0.00088 0.00261 0.00351 1.84651 - R19 3.69882 0.00202 0.01749 0.04097 0.05919 3.75802 - R20 3.77917 0.00136 0.00201 0.00723 0.00945 3.78862 - R21 3.71894 0.00305 0.00874 0.02854 0.03731 3.75625 - R22 1.85672 -0.00702 0.00090 -0.00084 0.00006 1.85678 - R23 1.84854 -0.00689 0.00122 0.00108 0.00230 1.85084 - R24 3.56880 0.00259 0.00753 0.02203 0.02923 3.59803 - R25 1.96040 -0.03390 -0.00765 -0.09898 -0.10627 1.85412 - R26 1.87962 -0.01016 0.00271 0.00555 0.00761 1.88723 - R27 4.22490 0.00132 0.01401 0.02641 0.03961 4.26452 - R28 1.84624 -0.00358 0.00102 0.00227 0.00333 1.84957 - R29 1.82784 0.00626 -0.00091 -0.00086 -0.00174 1.82610 - R30 3.76495 -0.02894 0.01075 -0.01678 -0.00741 3.75754 - R31 3.37167 0.03506 0.01005 0.08326 0.09479 3.46646 - R32 1.87104 -0.00014 -0.00760 -0.05780 -0.06540 1.80564 - R33 1.83918 -0.00313 0.00046 -0.00022 0.00024 1.83942 - R34 2.01491 -0.05753 -0.00707 -0.11176 -0.11882 1.89609 - R35 2.23930 -0.08932 -0.00421 -0.13452 -0.13873 2.10057 - R36 3.86071 0.01640 0.03266 0.15527 0.18825 4.04896 - R37 3.84277 0.03524 0.03094 0.12890 0.15990 4.00267 - R38 1.95190 -0.01172 -0.00618 -0.06361 -0.07061 1.88129 - R39 1.83918 0.00454 -0.00885 -0.05859 -0.06743 1.77175 - R40 1.82318 -0.02404 -0.00613 -0.05783 -0.06397 1.75921 - R41 1.80192 0.02149 -0.00294 -0.00105 -0.00399 1.79794 - R42 1.85562 -0.00851 0.00158 0.00205 0.00363 1.85925 - R43 1.83729 -0.00116 0.00040 0.00135 0.00174 1.83904 - A1 1.82081 0.03987 -0.00147 0.03571 0.03547 1.85629 - A2 2.19201 0.12990 -0.01261 0.15313 0.14147 2.33348 - A3 2.18051 -0.16883 0.01384 -0.18352 -0.16947 2.01103 - A4 2.78635 0.10769 -0.00064 0.12510 0.12438 2.91073 - A5 2.58713 0.02848 0.01016 0.06671 0.07623 2.66336 - A6 2.34847 -0.00737 0.00482 -0.00372 0.00051 2.34898 - A7 1.62859 0.01114 -0.00535 -0.00568 -0.01118 1.61741 - A8 3.09026 -0.01949 0.00777 -0.02343 -0.01572 3.07454 - A9 1.56417 0.00827 -0.00241 0.02900 0.02678 1.59096 - A10 2.15515 -0.01695 0.00657 -0.03178 -0.02498 2.13016 - A11 2.69964 0.01088 0.00070 0.00533 0.00492 2.70456 - A12 2.76506 -0.00023 0.00468 0.00224 0.00668 2.77174 - A13 2.18355 -0.00096 0.00491 0.01060 0.01499 2.19854 - A14 0.98945 0.00151 -0.00384 -0.00524 -0.00887 0.98058 - A15 1.93900 -0.01217 -0.00191 -0.02539 -0.02666 1.91234 - A16 1.30648 0.00531 -0.00162 0.00364 0.00164 1.30812 - A17 2.93508 0.01229 0.00584 0.03996 0.04642 2.98149 - A18 1.85422 -0.00856 0.00221 -0.00463 -0.00247 1.85175 - A19 1.83889 0.00713 -0.00041 -0.00125 -0.00100 1.83789 - A20 1.82717 -0.00262 -0.00426 -0.01757 -0.02179 1.80537 - A21 2.18404 0.00020 0.00653 0.01599 0.02202 2.20606 - A22 2.67070 -0.00071 -0.00061 -0.00675 -0.00778 2.66292 - A23 1.65194 0.00453 0.00059 0.01371 0.01478 1.66672 - A24 1.42264 0.00038 -0.00597 -0.00949 -0.01453 1.40811 - A25 1.79994 0.00398 -0.00143 0.00163 0.00020 1.80014 - A26 2.16380 -0.00135 -0.00038 -0.01447 -0.01468 2.14912 - A27 1.66198 -0.00400 0.00158 0.00171 0.00313 1.66511 - A28 2.40223 0.00531 -0.00111 0.01312 0.01204 2.41427 - A29 2.45380 -0.00782 0.00187 -0.00365 -0.00118 2.45263 - A30 2.21075 -0.00284 0.00371 0.00070 0.00443 2.21518 - A31 1.57812 0.01057 -0.00488 0.00441 -0.00117 1.57695 - A32 2.44247 -0.00031 0.01296 0.03335 0.04646 2.48893 - A33 1.26267 0.00513 -0.00136 0.00347 0.00203 1.26470 - A34 1.97189 -0.00086 0.00645 0.01413 0.02062 1.99251 - A35 1.97981 -0.00299 0.00210 -0.00039 0.00113 1.98094 - A36 1.10224 0.01515 -0.00067 0.01584 0.01368 1.11592 - A37 2.49761 0.00032 -0.00534 -0.02203 -0.02790 2.46971 - A38 1.50269 0.00439 0.00360 0.01898 0.02257 1.52527 - A39 1.85552 0.05081 0.00356 0.09226 0.09282 1.94833 - A40 1.39677 -0.01480 -0.00465 -0.03781 -0.04155 1.35522 - A41 1.88098 0.01621 0.00108 0.02582 0.02799 1.90896 - A42 2.92618 0.07430 0.00265 0.12043 0.12159 3.04776 - A43 1.89615 0.00333 -0.00144 -0.00018 -0.00055 1.89560 - A44 1.92931 -0.04999 0.00180 -0.06850 -0.06421 1.86509 - A45 1.72570 0.01806 0.00405 0.03882 0.04240 1.76810 - A46 1.84193 0.00232 -0.00225 -0.00405 -0.00629 1.83564 - A47 2.06680 0.00090 0.00122 0.02046 0.02182 2.08861 - A48 1.56134 0.00615 -0.00883 -0.02253 -0.03137 1.52997 - A49 2.12029 -0.01057 0.00262 -0.00870 -0.00478 2.11550 - A50 1.60923 -0.00347 0.00953 0.02815 0.03635 1.64558 - A51 2.54888 0.00496 0.00777 0.03686 0.04289 2.59177 - A52 2.84397 -0.00402 0.00490 0.01639 0.02172 2.86568 - A53 2.43907 0.00993 0.00223 0.03100 0.03303 2.47211 - A54 1.74530 0.00163 -0.00378 0.00126 -0.00244 1.74286 - A55 2.26278 0.09849 -0.01000 0.05062 0.04089 2.30367 - A56 2.69467 -0.09266 0.00577 -0.08180 -0.07579 2.61888 - A57 1.76468 0.02176 -0.00767 0.00540 -0.00227 1.76241 - A58 2.27834 0.04425 0.01109 0.09234 0.10168 2.38002 - A59 1.99959 0.02309 0.00873 0.05841 0.06889 2.06848 - A60 1.82265 0.00229 -0.00181 -0.00260 -0.00441 1.81823 - A61 1.38032 -0.00478 0.00302 -0.00752 -0.00493 1.37540 - A62 2.84583 -0.00277 0.00264 -0.00135 0.00117 2.84699 - A63 1.59447 -0.00307 0.00290 -0.00101 0.00130 1.59576 - A64 2.56282 0.00047 0.00197 0.00403 0.00589 2.56870 - A65 1.49378 0.00226 -0.00063 0.00643 0.00611 1.49989 - A66 3.71932 -0.00868 0.00415 -0.00279 0.00180 3.72112 - A67 2.87250 -0.01184 -0.00485 -0.03424 -0.03903 2.83347 - A68 2.84432 -0.00995 -0.00326 -0.01129 -0.01454 2.82978 - A69 3.20985 -0.00000 0.00170 0.00416 0.00572 3.21557 - D1 2.89796 0.01531 0.00530 0.04804 0.05601 2.95397 - D2 0.18493 0.06379 0.00128 0.09213 0.09033 0.27526 - D3 0.84685 -0.00329 -0.00439 -0.00931 -0.01472 0.83213 - D4 2.35443 -0.00372 0.00248 0.01030 0.01285 2.36727 - D5 -2.71961 0.04412 -0.00875 0.05462 0.04524 -2.67437 - D6 -1.21203 0.04369 -0.00188 0.07422 0.07281 -1.13922 - D7 -0.15477 0.00792 -0.00140 0.01978 0.01686 -0.13791 - D8 3.10028 0.00510 -0.00266 0.00140 -0.00280 3.09748 - D9 -2.78297 -0.00448 -0.00146 -0.00324 -0.00314 -2.78611 - D10 0.47208 -0.00731 -0.00271 -0.02161 -0.02281 0.44927 - D11 -2.99868 0.00543 0.00212 0.01378 0.01343 -2.98525 - D12 -3.07037 0.00496 0.00180 0.01385 0.01450 -3.05588 - D13 -1.04087 0.01740 0.00149 0.02827 0.02920 -1.01167 - D14 0.02190 0.04198 0.00231 0.07049 0.07634 0.09824 - D15 -0.82447 -0.01173 0.00377 -0.02021 -0.01707 -0.84154 - D16 2.39762 -0.00850 0.00551 -0.01144 -0.00630 2.39132 - D17 0.90354 -0.02790 -0.00788 -0.05907 -0.06695 0.83658 - D18 -1.05852 -0.00517 -0.00377 -0.01425 -0.01759 -1.07611 - D19 2.07895 -0.00690 -0.00344 -0.01658 -0.01957 2.05937 - D20 1.16356 -0.00529 -0.00010 -0.01090 -0.01138 1.15219 - D21 2.68674 -0.00362 0.00340 0.00231 0.00570 2.69244 - D22 -1.89767 -0.00212 0.00167 -0.00214 -0.00055 -1.89822 - D23 -0.37449 -0.00046 0.00517 0.01107 0.01652 -0.35797 - D24 1.54120 0.00783 0.00493 0.00914 0.01398 1.55518 - D25 3.06437 0.00949 0.00843 0.02236 0.03106 3.09543 - D26 -2.14949 0.00788 -0.00102 0.01425 0.01319 -2.13630 - D27 -2.56376 0.00618 -0.00008 0.01049 0.01049 -2.55326 - D28 1.66851 0.00276 -0.00366 0.00118 -0.00161 1.66690 - D29 -1.29330 0.00104 0.00337 0.01239 0.01556 -1.27774 - D30 1.55181 0.00205 0.00342 0.01702 0.02033 1.57214 - D31 -3.07537 -0.00007 0.00045 -0.00337 -0.00297 -3.07834 - D32 -0.23027 0.00095 0.00050 0.00127 0.00180 -0.22847 - D33 0.62161 0.00202 -0.00149 0.00623 0.00473 0.62634 - D34 -2.11851 0.00006 -0.00363 -0.00194 -0.00548 -2.12398 - D35 -2.97500 0.00218 0.00281 0.00701 0.00984 -2.96516 - D36 0.56807 0.00022 0.00066 -0.00116 -0.00037 0.56770 - D37 2.95055 0.01264 0.00483 0.03813 0.04365 2.99420 - D38 -0.00311 0.00131 -0.00014 0.00182 0.00171 -0.00140 - D39 2.67366 -0.01820 -0.00072 -0.04123 -0.04093 2.63273 - D40 -1.54274 -0.01919 -0.00212 -0.04270 -0.04466 -1.58740 - D41 -3.09129 -0.00239 0.00082 -0.00226 -0.00228 -3.09357 - D42 0.00662 -0.00277 0.00030 -0.00379 -0.00358 0.00304 - D43 1.86586 -0.00487 -0.00257 -0.01692 -0.01938 1.84649 - D44 2.61906 -0.01796 -0.00425 -0.03906 -0.04350 2.57555 - D45 1.06642 0.00374 0.00383 0.01325 0.01659 1.08302 - D46 -2.11885 0.00336 0.00331 0.01172 0.01529 -2.10356 - D47 -0.25961 0.00125 0.00044 -0.00142 -0.00050 -0.26011 - D48 0.49358 -0.01183 -0.00124 -0.02355 -0.02463 0.46896 - D49 0.00794 -0.00329 0.00036 -0.00446 -0.00425 0.00368 - D50 3.13353 -0.00298 -0.00043 -0.00597 -0.00673 3.12680 - D51 -1.20166 -0.00267 -0.00298 -0.01171 -0.01456 -1.21621 - D52 0.07243 -0.00206 0.00008 -0.00319 -0.00337 0.06906 - D53 -2.70597 0.00099 -0.00105 0.00130 0.00012 -2.70586 - D54 3.12986 0.00080 -0.00083 -0.00028 -0.00121 3.12865 - D55 0.29017 -0.00045 -0.00125 -0.00014 -0.00133 0.28884 - D56 -0.15719 -0.00064 -0.00103 -0.00172 -0.00266 -0.15984 - D57 -1.65007 -0.00148 -0.00158 -0.00511 -0.00665 -1.65672 - D58 1.93800 -0.00011 -0.00233 -0.00556 -0.00793 1.93007 - D59 0.42281 0.00104 -0.00050 -0.00017 -0.00071 0.42210 - D60 2.31762 -0.00034 0.00009 -0.00215 -0.00262 2.31499 - D61 -3.08659 -0.00028 -0.00005 -0.00363 -0.00355 -3.09014 - D62 -1.19178 -0.00166 0.00054 -0.00561 -0.00546 -1.19724 - D63 2.65562 -0.00006 -0.00021 0.00221 0.00206 2.65768 - D64 -0.80481 0.00074 0.00249 0.00872 0.01106 -0.79374 - D65 -0.47654 0.00011 -0.00113 0.00018 -0.00098 -0.47752 - D66 -2.36106 -0.00132 -0.00733 -0.01676 -0.02429 -2.38535 - D67 2.91576 0.00139 -0.00311 -0.00361 -0.00679 2.90897 - D68 1.03124 -0.00004 -0.00931 -0.02054 -0.03010 1.00114 - D69 -2.45609 0.00226 0.00070 0.00972 0.01064 -2.44545 - D70 -2.00575 0.00045 0.00018 0.00512 0.00546 -2.00029 - D71 0.55870 0.00108 0.00186 0.00880 0.01083 0.56953 - D72 -1.06141 0.00677 0.00207 0.01871 0.02092 -1.04049 - D73 -0.61107 0.00496 0.00155 0.01411 0.01575 -0.59533 - D74 1.95338 0.00558 0.00323 0.01779 0.02111 1.97450 - D75 0.06205 0.00228 0.00019 0.00256 0.00158 0.06362 - D76 -0.00289 0.00119 -0.00013 0.00167 0.00158 -0.00131 - D77 -1.84476 -0.01123 0.00017 -0.01430 -0.01596 -1.86072 - D78 -3.02900 -0.03736 -0.00035 -0.05816 -0.06113 -3.09013 - D79 -0.19960 -0.02250 -0.00749 -0.05034 -0.06059 -0.26020 - D80 0.32849 0.00473 -0.00259 0.00337 0.00185 0.33035 - D81 2.91037 0.00182 -0.00745 -0.01417 -0.02084 2.88954 - D82 0.82394 -0.00699 -0.00113 -0.01513 -0.01623 0.80771 - D83 1.45079 -0.00063 -0.00398 -0.01670 -0.02097 1.42983 - D84 -2.16545 0.00170 -0.00100 -0.00289 -0.00363 -2.16908 - D85 -0.01589 -0.00465 -0.00161 -0.01270 -0.01403 -0.02992 - D86 1.64813 0.00368 -0.00014 0.00799 0.00738 1.65551 - D87 0.62485 0.00007 -0.00292 -0.01261 -0.01572 0.60912 - D88 -2.59798 -0.00125 -0.00169 -0.00425 -0.00676 -2.60475 - D89 -2.09111 0.00151 -0.00289 -0.00341 -0.00548 -2.09659 - D90 1.94680 0.00169 0.00020 0.00333 0.00356 1.95036 - D91 3.00274 -0.00023 0.00392 0.00996 0.01371 3.01646 - D92 1.50671 0.00202 0.00008 0.00270 0.00292 1.50963 - Item Value Threshold Converged? - Maximum Force 0.168834 0.000450 NO - RMS Force 0.028078 0.000300 NO - Maximum Displacement 1.874975 0.001800 NO - RMS Displacement 0.309263 0.001200 NO - Predicted change in Energy=-1.621765D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 17:59:41 2024, MaxMem= 13421772800 cpu: 3.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.147437 3.106584 0.029248 - 2 1 0 -0.146948 3.096036 0.038209 - 3 1 0 -1.462747 2.087304 -0.184437 - 4 8 0 -1.388584 0.025618 0.115596 - 5 1 0 -0.426463 0.008924 0.074915 - 6 1 0 -1.421083 -0.998697 0.261376 - 7 8 0 1.250856 1.033045 -0.347823 - 8 1 0 2.199411 1.055200 -0.323517 - 9 1 0 0.973126 0.211446 -0.609816 - 10 8 0 2.556478 -3.717960 -0.079393 - 11 1 0 3.481529 -3.521643 -0.134512 - 12 1 0 2.421616 -3.912169 0.868703 - 13 8 0 -2.618350 -3.200164 -0.162957 - 14 1 0 -1.720846 -2.802884 -0.117211 - 15 1 0 -2.746650 -3.564643 0.737022 - 16 8 0 0.083990 -2.344167 -0.210685 - 17 1 0 1.062691 -2.412835 -0.220831 - 18 1 0 0.016418 -3.128628 -0.825028 - 19 8 0 1.862013 3.545932 0.063611 - 20 1 0 2.742672 3.121888 0.012810 - 21 1 0 1.714589 4.048802 -0.748288 - 22 8 0 -3.577104 1.330115 0.598018 - 23 1 0 -2.684887 1.011852 0.472939 - 24 1 0 -3.800335 1.793941 -0.228119 - 25 8 0 -2.124480 6.383162 -0.622812 - 26 1 0 -1.130475 6.398099 -0.486887 - 27 1 0 -2.030219 7.388426 -1.087737 - 28 8 0 -3.249015 4.573540 -0.395860 - 29 1 0 -2.297827 4.297888 -0.294138 - 30 1 0 -3.644300 4.030774 0.258502 - 31 8 0 1.663718 6.273643 0.205398 - 32 1 0 2.173340 5.498026 0.278465 - 33 1 0 2.323133 6.897560 -0.079404 - 34 8 0 0.100133 -5.366225 0.030655 - 35 1 0 1.007603 -4.989557 -0.020589 - 36 1 0 -0.053028 -5.740251 -0.854624 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 1.000585 0.000000 - 3 H 1.088124 1.672854 0.000000 - 4 O 3.091596 3.312871 2.084723 0.000000 - 5 H 3.180784 3.099957 2.336838 0.963125 0.000000 - 6 H 4.120935 4.294189 3.118315 1.035147 1.428054 - 7 O 3.192735 2.521667 2.915784 2.862920 2.010207 - 8 H 3.941321 3.130696 3.807359 3.758533 2.854585 - 9 H 3.645136 3.161544 3.103751 2.477585 1.571217 - 10 O 7.765642 7.331635 7.061607 5.442049 4.776129 - 11 H 8.086257 7.549129 7.477208 6.030225 5.270784 - 12 H 7.918695 7.510138 7.224338 5.530909 4.910868 - 13 O 6.478858 6.766862 5.412319 3.463464 3.893481 - 14 H 5.939029 6.107255 4.897456 2.857450 3.101388 - 15 H 6.896644 7.184110 5.868730 3.888507 4.311849 - 16 O 5.593270 5.450787 4.693721 2.809059 2.424699 - 17 H 5.950731 5.646059 5.160466 3.473900 2.858315 - 18 H 6.400173 6.286359 5.459325 3.578836 3.293975 - 19 O 3.041545 2.058878 3.639115 4.791836 4.212799 - 20 H 3.890174 2.889847 4.335299 5.163790 4.442726 - 21 H 3.111837 2.234203 3.776357 5.153833 4.645684 - 22 O 3.063107 3.898440 2.378251 2.593081 3.456259 - 23 H 2.636005 3.312695 1.755667 1.667559 2.502952 - 24 H 2.971051 3.887624 2.356329 3.010258 3.828985 - 25 O 3.480770 3.892658 4.368577 6.442450 6.633324 - 26 H 3.331779 3.485208 4.334148 6.406101 6.452349 - 27 H 4.512330 4.820693 5.407390 7.488034 7.640735 - 28 O 2.597943 3.463273 3.068684 4.940282 5.387406 - 29 H 1.687359 2.486199 2.365602 4.387129 4.693976 - 30 H 2.672267 3.626808 2.955071 4.598908 5.153975 - 31 O 4.238382 3.661100 5.239484 6.954310 6.605497 - 32 H 4.099837 3.348286 5.006839 6.531545 6.077059 - 33 H 5.140832 4.535054 6.122294 7.812711 7.418719 - 34 O 8.564166 8.465871 7.618658 5.594235 5.401064 - 35 H 8.378197 8.167818 7.497428 5.559877 5.201007 - 36 H 8.957983 8.881775 7.981671 5.997522 5.835795 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.411504 0.000000 - 8 H 4.203400 0.949125 0.000000 - 9 H 2.820578 0.905980 1.515804 0.000000 - 10 O 4.830269 4.934445 4.792718 4.269494 0.000000 - 11 H 5.527891 5.076080 4.756789 4.522605 0.947258 - 12 H 4.860401 5.225492 5.113269 4.613929 0.977133 - 13 O 2.541646 5.738030 6.429986 4.973677 5.201340 - 14 H 1.867693 4.857834 5.504162 4.072632 4.374276 - 15 H 2.927020 6.188351 6.850636 5.468963 5.367793 - 16 O 2.073252 3.575744 4.005425 2.735146 2.831562 - 17 H 2.898524 3.453350 3.651020 2.654465 1.988656 - 18 H 2.789854 4.367046 4.745671 3.481049 2.712045 - 19 O 5.609945 2.618662 2.543118 3.516023 7.298414 - 20 H 5.863264 2.592071 2.163203 3.462604 6.843003 - 21 H 6.027364 3.077371 3.062211 3.910786 7.840841 - 22 O 3.191414 4.928698 5.856017 4.838893 7.972627 - 23 H 2.384170 4.020470 4.948999 3.897957 7.081532 - 24 H 3.701253 5.109582 6.045808 5.043403 8.415001 - 25 O 7.467825 6.331845 6.868245 6.905463 11.146270 - 26 H 7.440225 5.871446 6.297730 6.535666 10.774708 - 27 H 8.516747 7.190534 7.653989 7.794711 12.058455 - 28 O 5.901112 5.725928 6.486085 6.074547 10.126839 - 29 H 5.397323 4.822367 5.544460 5.243834 9.373591 - 30 H 5.498935 5.772050 6.583445 6.054905 9.930090 - 31 O 7.899751 5.285866 5.272463 6.155626 10.035450 - 32 H 7.424795 4.602093 4.483499 5.493403 9.230885 - 33 H 8.745637 5.967777 5.848766 6.841635 10.618084 - 34 O 4.630619 6.512916 6.765139 5.681790 2.960155 - 35 H 4.680275 6.036389 6.168570 5.234387 2.004852 - 36 H 5.059581 6.916249 7.178698 6.044470 3.391189 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.510750 0.000000 - 13 O 6.108410 5.193509 0.000000 - 14 H 5.251821 4.400288 0.982566 0.000000 - 15 H 6.289009 5.181611 0.979423 1.536966 0.000000 - 16 O 3.596599 3.014665 2.835075 1.864562 3.224940 - 17 H 2.662270 2.298209 3.764744 2.812642 4.093315 - 18 H 3.555034 3.044280 2.717619 1.903995 3.203850 - 19 O 7.253461 7.522274 8.101530 7.292259 8.500208 - 20 H 6.686114 7.093208 8.290946 7.419085 8.681408 - 21 H 7.798105 8.154239 8.465488 7.690649 8.948371 - 22 O 8.596538 7.971165 4.692731 4.586822 4.966652 - 23 H 7.677647 7.104857 4.260266 3.978676 4.584524 - 24 H 9.016083 8.513248 5.132487 5.046521 5.545825 - 25 O 11.391705 11.352773 9.607055 9.208800 10.059576 - 26 H 10.945138 10.988931 9.718300 9.227312 10.166917 - 27 H 12.260408 12.302436 10.645156 10.242091 11.127117 - 28 O 10.530931 10.284087 7.802721 7.538208 8.232000 - 29 H 9.724788 9.540984 7.506046 7.126372 7.942552 - 30 H 10.390905 10.012893 7.315509 7.109130 7.663232 - 31 O 9.968331 10.235485 10.403115 9.692404 10.794714 - 32 H 9.123395 9.431956 9.940505 9.177492 10.322236 - 33 H 10.483545 10.851675 11.242298 10.509701 11.654482 - 34 O 3.855334 2.864592 3.481301 3.147784 3.442213 - 35 H 2.878899 1.987722 4.045952 3.497900 4.086412 - 36 H 4.234840 3.526415 3.675775 3.457386 3.810801 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.981160 0.000000 - 18 H 0.998681 1.404315 0.000000 - 19 O 6.158723 6.018864 6.981809 0.000000 - 20 H 6.082458 5.788790 6.870472 0.978751 0.000000 - 21 H 6.619511 6.515822 7.375987 0.966330 1.579682 - 22 O 5.249567 6.017300 5.900750 5.897409 6.594884 - 23 H 4.404189 5.123880 5.111295 5.221438 5.841436 - 24 H 5.675581 6.430089 6.257443 5.934372 6.680751 - 25 O 9.011851 9.364252 9.751845 4.940970 5.893139 - 26 H 8.830539 9.083685 9.601470 4.170479 5.097502 - 27 H 9.998122 10.314181 10.717563 5.589260 6.495770 - 28 O 7.681008 8.211631 8.376791 5.233517 6.178561 - 29 H 7.056692 7.505482 7.796840 4.242369 5.184961 - 30 H 7.400010 7.994100 8.113688 5.531052 6.455993 - 31 O 8.771278 8.717672 9.600942 2.738583 3.336884 - 32 H 8.130475 8.004034 8.960422 1.988406 2.457792 - 33 H 9.510021 9.396391 10.315102 3.386221 3.800028 - 34 O 3.031723 3.116453 2.397090 9.084705 8.889961 - 35 H 2.808431 2.585077 2.256684 8.578559 8.295006 - 36 H 3.459309 3.566261 2.612713 9.525950 9.333053 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.099657 0.000000 - 23 H 5.483599 0.955504 0.000000 - 24 H 5.980750 0.973380 1.532113 0.000000 - 25 O 4.494823 5.397576 5.510508 4.901553 0.000000 - 26 H 3.698908 5.731271 5.687629 5.328545 1.003367 - 27 H 5.029105 6.475936 6.597348 5.930474 1.111574 - 28 O 5.003691 3.408114 3.709269 2.838708 2.142619 - 29 H 4.045711 3.352636 3.396507 2.920898 2.118122 - 30 H 5.452673 2.722746 3.174957 2.294465 2.936034 - 31 O 2.421162 7.215181 6.831427 7.078951 3.879223 - 32 H 1.834373 7.109234 6.615584 7.047104 4.479624 - 33 H 2.988838 8.140524 7.747703 7.972823 4.510117 - 34 O 9.584152 7.660611 6.973652 8.157732 11.975977 - 35 H 9.095125 7.832015 7.063636 8.317161 11.811492 - 36 H 9.947931 8.032394 7.367496 8.437942 12.301292 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.466733 0.000000 - 28 O 2.797412 3.144478 0.000000 - 29 H 2.410549 3.202005 0.995536 0.000000 - 30 H 3.532583 3.961242 0.937568 1.479781 0.000000 - 31 O 2.881365 4.069411 5.233241 4.454995 5.762667 - 32 H 3.508717 4.807289 5.541780 4.664712 5.999847 - 33 H 3.513248 4.495481 6.045663 5.306380 6.628943 - 34 O 11.839830 12.979612 10.497507 9.962469 10.118117 - 35 H 11.596013 12.789902 10.474371 9.861912 10.153052 - 36 H 12.191623 13.278771 10.807362 10.301335 10.469442 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.930933 0.000000 - 33 H 0.951427 1.452310 0.000000 - 34 O 11.745717 11.063072 12.464119 0.000000 - 35 H 11.284557 10.556408 11.959834 0.983873 0.000000 - 36 H 12.182139 11.512578 12.882599 0.973176 1.544051 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 3.49D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.223660 -0.443721 -0.133973 - 2 1 0 2.105458 0.549750 -0.148603 - 3 1 0 1.247113 -0.865170 0.095702 - 4 8 0 -0.814373 -1.015161 -0.176042 - 5 1 0 -0.933902 -0.060134 -0.140727 - 6 1 0 -1.831088 -1.158600 -0.307365 - 7 8 0 -0.090614 1.720552 0.257962 - 8 1 0 -0.170923 2.665793 0.227836 - 9 1 0 -0.874048 1.358058 0.532971 - 10 8 0 -4.957606 2.506103 0.048073 - 11 1 0 -4.861202 3.447269 0.095077 - 12 1 0 -5.148691 2.344258 -0.896428 - 13 8 0 -3.885229 -2.582376 0.154511 - 14 1 0 -3.587415 -1.647736 0.098025 - 15 1 0 -4.245651 -2.755644 -0.739550 - 16 8 0 -3.324264 0.196574 0.174611 - 17 1 0 -3.497648 1.162277 0.180022 - 18 1 0 -4.088726 0.049570 0.800192 - 19 8 0 2.336317 2.595184 -0.191942 - 20 1 0 1.820730 3.425524 -0.140366 - 21 1 0 2.862804 2.508561 0.613726 - 22 8 0 0.711436 -3.054286 -0.663836 - 23 1 0 0.300745 -2.200548 -0.539529 - 24 1 0 1.207450 -3.220367 0.157052 - 25 8 0 5.594635 -1.058249 0.478106 - 26 1 0 5.500789 -0.069410 0.336209 - 27 1 0 6.589984 -0.853132 0.928444 - 28 8 0 3.913608 -2.372349 0.282895 - 29 1 0 3.535940 -1.457054 0.179490 - 30 1 0 3.407906 -2.828419 -0.361543 - 31 8 0 5.067422 2.690119 -0.370511 - 32 1 0 4.240598 3.112901 -0.435741 - 33 1 0 5.620510 3.414814 -0.098256 - 34 8 0 -6.333454 -0.113871 -0.024747 - 35 1 0 -6.055920 0.829169 0.015974 - 36 1 0 -6.677113 -0.299890 0.866525 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5706441 0.1587814 0.1256311 - Leave Link 202 at Mon Mar 18 17:59:41 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 842.7553604997 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3060 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.38D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 179 - GePol: Fraction of low-weight points (<1% of avg) = 5.85% - GePol: Cavity surface area = 393.153 Ang**2 - GePol: Cavity volume = 363.459 Ang**3 - Leave Link 301 at Mon Mar 18 17:59:41 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.94D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 17:59:41 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 17:59:42 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999907 -0.013607 0.000079 -0.000541 Ang= -1.56 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.299264854769 - Leave Link 401 at Mon Mar 18 17:59:42 2024, MaxMem= 13421772800 cpu: 24.4 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 28090800. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2708. - Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1600 288. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 927. - Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2351 1206. - E= -916.976121683985 - DIIS: error= 1.39D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.976121683985 IErMin= 1 ErrMin= 1.39D-02 - ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-02 BMatP= 6.32D-02 - IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=3.05D-03 MaxDP=8.83D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.04D-03 CP: 1.01D+00 - E= -916.302500170473 Delta-E= 0.673621513512 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.00D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -916.976121683985 IErMin= 1 ErrMin= 1.39D-02 - ErrMax= 4.00D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D+00 BMatP= 6.32D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.924D+00 0.755D-01 - Coeff: 0.924D+00 0.755D-01 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.60D-03 MaxDP=6.95D-02 DE= 6.74D-01 OVMax= 9.88D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.38D-03 CP: 9.92D-01 2.61D-01 - E= -917.062165414707 Delta-E= -0.759665244234 Rises=F Damp=F - DIIS: error= 4.39D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.062165414707 IErMin= 3 ErrMin= 4.39D-03 - ErrMax= 4.39D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-02 BMatP= 6.32D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D+00 0.690D-01 0.803D+00 - Coeff: 0.128D+00 0.690D-01 0.803D+00 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=4.72D-04 MaxDP=2.66D-02 DE=-7.60D-01 OVMax= 2.89D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.56D-04 CP: 9.93D-01 2.81D-01 9.26D-01 - E= -917.064430224444 Delta-E= -0.002264809736 Rises=F Damp=F - DIIS: error= 5.32D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.064430224444 IErMin= 3 ErrMin= 4.39D-03 - ErrMax= 5.32D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-02 BMatP= 1.37D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.959D-02 0.445D-01 0.519D+00 0.446D+00 - Coeff: -0.959D-02 0.445D-01 0.519D+00 0.446D+00 - Gap= 0.237 Goal= None Shift= 0.000 - RMSDP=2.89D-04 MaxDP=1.68D-02 DE=-2.26D-03 OVMax= 1.83D-02 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.06D-04 CP: 9.93D-01 3.14D-01 9.45D-01 4.57D-01 - E= -917.072342102279 Delta-E= -0.007911877835 Rises=F Damp=F - DIIS: error= 3.81D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.072342102279 IErMin= 5 ErrMin= 3.81D-04 - ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.58D-05 BMatP= 1.08D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.884D-02 0.114D-01 0.130D+00 0.143D+00 0.724D+00 - Coeff: -0.884D-02 0.114D-01 0.130D+00 0.143D+00 0.724D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=3.57D-05 MaxDP=1.99D-03 DE=-7.91D-03 OVMax= 2.65D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.69D-05 CP: 9.93D-01 3.13D-01 9.50D-01 4.94D-01 8.67D-01 - E= -917.072380662091 Delta-E= -0.000038559812 Rises=F Damp=F - DIIS: error= 2.40D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.072380662091 IErMin= 6 ErrMin= 2.40D-04 - ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-05 BMatP= 7.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.471D-02 0.391D-02 0.428D-01 0.547D-01 0.427D+00 0.476D+00 - Coeff: -0.471D-02 0.391D-02 0.428D-01 0.547D-01 0.427D+00 0.476D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=7.96D-04 DE=-3.86D-05 OVMax= 8.72D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.86D-06 CP: 9.93D-01 3.13D-01 9.50D-01 4.90D-01 9.16D-01 - CP: 6.73D-01 - E= -917.072400339050 Delta-E= -0.000019676959 Rises=F Damp=F - DIIS: error= 3.26D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.072400339050 IErMin= 7 ErrMin= 3.26D-05 - ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-07 BMatP= 2.77D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-03-0.171D-03-0.255D-02-0.126D-02 0.390D-01 0.142D+00 - Coeff-Com: 0.823D+00 - Coeff: -0.129D-03-0.171D-03-0.255D-02-0.126D-02 0.390D-01 0.142D+00 - Coeff: 0.823D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=9.79D-05 DE=-1.97D-05 OVMax= 1.32D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.15D-06 CP: 9.93D-01 3.13D-01 9.50D-01 4.91D-01 9.25D-01 - CP: 7.18D-01 8.77D-01 - E= -917.072400709086 Delta-E= -0.000000370036 Rises=F Damp=F - DIIS: error= 5.36D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.072400709086 IErMin= 8 ErrMin= 5.36D-06 - ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-08 BMatP= 5.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.559D-05-0.114D-03-0.164D-02-0.117D-02 0.126D-01 0.582D-01 - Coeff-Com: 0.373D+00 0.559D+00 - Coeff: -0.559D-05-0.114D-03-0.164D-02-0.117D-02 0.126D-01 0.582D-01 - Coeff: 0.373D+00 0.559D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=4.69D-07 MaxDP=2.67D-05 DE=-3.70D-07 OVMax= 2.48D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.82D-07 CP: 9.93D-01 3.13D-01 9.50D-01 4.91D-01 9.26D-01 - CP: 7.20D-01 8.89D-01 7.93D-01 - E= -917.072400722771 Delta-E= -0.000000013685 Rises=F Damp=F - DIIS: error= 2.27D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.072400722771 IErMin= 9 ErrMin= 2.27D-06 - ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-09 BMatP= 2.21D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.159D-04-0.305D-04-0.469D-03-0.400D-03 0.406D-03 0.794D-02 - Coeff-Com: 0.665D-01 0.309D+00 0.617D+00 - Coeff: 0.159D-04-0.305D-04-0.469D-03-0.400D-03 0.406D-03 0.794D-02 - Coeff: 0.665D-01 0.309D+00 0.617D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=1.68D-07 MaxDP=8.84D-06 DE=-1.37D-08 OVMax= 7.59D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 8.95D-08 CP: 9.93D-01 3.13D-01 9.50D-01 4.91D-01 9.26D-01 - CP: 7.21D-01 8.95D-01 8.38D-01 7.11D-01 - E= -917.072400725685 Delta-E= -0.000000002914 Rises=F Damp=F - DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -917.072400725685 IErMin=10 ErrMin= 2.77D-07 - ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-11 BMatP= 4.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.326D-05-0.160D-05-0.343D-04-0.357D-04-0.704D-03-0.154D-02 - Coeff-Com: -0.576D-02 0.430D-01 0.146D+00 0.819D+00 - Coeff: 0.326D-05-0.160D-05-0.343D-04-0.357D-04-0.704D-03-0.154D-02 - Coeff: -0.576D-02 0.430D-01 0.146D+00 0.819D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=3.20D-08 MaxDP=8.38D-07 DE=-2.91D-09 OVMax= 1.24D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.59D-08 CP: 9.93D-01 3.13D-01 9.50D-01 4.91D-01 9.26D-01 - CP: 7.21D-01 8.95D-01 8.52D-01 7.47D-01 9.10D-01 - E= -917.072400725725 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 9.80D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -917.072400725725 IErMin=11 ErrMin= 9.80D-08 - ErrMax= 9.80D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-12 BMatP= 4.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-05-0.116D-06-0.581D-05-0.793D-05-0.389D-03-0.103D-02 - Coeff-Com: -0.487D-02 0.161D-01 0.649D-01 0.445D+00 0.481D+00 - Coeff: 0.120D-05-0.116D-06-0.581D-05-0.793D-05-0.389D-03-0.103D-02 - Coeff: -0.487D-02 0.161D-01 0.649D-01 0.445D+00 0.481D+00 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=7.63D-09 MaxDP=3.81D-07 DE=-3.99D-11 OVMax= 3.96D-07 - - Error on total polarization charges = 0.01860 - SCF Done: E(RB3LYP) = -917.072400726 A.U. after 11 cycles - NFock= 11 Conv=0.76D-08 -V/T= 2.0089 - KE= 9.089931213928D+02 PE=-3.849232444425D+03 EE= 1.180411561807D+03 - Leave Link 502 at Mon Mar 18 17:59:58 2024, MaxMem= 13421772800 cpu: 411.6 elap: 15.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 243 - Leave Link 701 at Mon Mar 18 18:00:00 2024, MaxMem= 13421772800 cpu: 40.5 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:00:00 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:00:02 2024, MaxMem= 13421772800 cpu: 58.9 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.33409622D+00 8.25373765D+00 1.16427741D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.007299898 -0.069449331 -0.012860372 - 2 1 -0.018146706 -0.007246769 0.000794032 - 3 1 0.031057297 0.074537241 0.014041609 - 4 8 0.013553130 -0.065468255 0.006084490 - 5 1 0.004152423 0.020540470 0.004551221 - 6 1 -0.018794699 0.046161566 -0.006244161 - 7 8 -0.004948337 0.067307085 0.021803746 - 8 1 0.017925335 -0.006909089 -0.000675172 - 9 1 -0.005963717 -0.071749287 -0.031115810 - 10 8 -0.027854788 -0.004764919 0.012886101 - 11 1 0.025819996 0.004908424 -0.006324665 - 12 1 0.003471566 0.002764187 -0.001604951 - 13 8 0.006198263 0.003998505 0.009945084 - 14 1 -0.011570770 -0.010295067 0.000065928 - 15 1 -0.000571289 0.001617656 -0.008160852 - 16 8 0.017218173 -0.025024882 -0.028532569 - 17 1 0.006432946 0.012881724 0.016304161 - 18 1 -0.017628659 0.012792181 0.010365575 - 19 8 0.006723722 0.003878386 0.009647668 - 20 1 -0.009023283 0.006891919 -0.004195824 - 21 1 0.004364112 -0.004064268 -0.009109129 - 22 8 -0.027941651 0.015266323 -0.000271052 - 23 1 0.011102507 -0.013467177 0.002032760 - 24 1 -0.001979839 -0.002066664 0.002925220 - 25 8 0.064562721 0.121390522 -0.042270398 - 26 1 -0.014640278 -0.016837638 0.007695109 - 27 1 -0.022115795 -0.063750725 0.027712768 - 28 8 0.000382674 -0.017338776 -0.013261576 - 29 1 -0.015702064 0.004979645 -0.006385304 - 30 1 -0.021940843 -0.022992460 0.025383651 - 31 8 -0.026583473 0.029402242 -0.002822302 - 32 1 0.016841265 -0.043957684 0.012779445 - 33 1 0.007946259 0.021771834 -0.006271319 - 34 8 0.009662451 0.004591629 -0.005271085 - 35 1 -0.008932038 -0.008941920 -0.002380080 - 36 1 -0.000376510 -0.001356629 0.002738054 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.121390522 RMS 0.025779915 - Leave Link 716 at Mon Mar 18 18:00:02 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.071120939 RMS 0.012188486 - Search for a local minimum. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12188D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 7 8 - DE= -6.85D-02 DEPred=-1.62D-01 R= 4.23D-01 - Trust test= 4.23D-01 RLast= 7.04D-01 DXMaxT set to 8.49D-01 - ITU= 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00256 0.00365 0.00407 0.00434 - Eigenvalues --- 0.00521 0.00540 0.00543 0.00596 0.00678 - Eigenvalues --- 0.00732 0.00822 0.00864 0.00885 0.00963 - Eigenvalues --- 0.01025 0.01220 0.01247 0.01389 0.01425 - Eigenvalues --- 0.01425 0.01426 0.01488 0.01533 0.01556 - Eigenvalues --- 0.01669 0.01835 0.02236 0.02548 0.03201 - Eigenvalues --- 0.03318 0.04004 0.04351 0.04533 0.04989 - Eigenvalues --- 0.05390 0.05597 0.06124 0.06246 0.06431 - Eigenvalues --- 0.06546 0.07004 0.07261 0.07463 0.08024 - Eigenvalues --- 0.08580 0.08736 0.09441 0.10087 0.10172 - Eigenvalues --- 0.10586 0.11193 0.11395 0.11989 0.12322 - Eigenvalues --- 0.12491 0.13331 0.13636 0.14158 0.14834 - Eigenvalues --- 0.15338 0.15743 0.15794 0.15900 0.15966 - Eigenvalues --- 0.16000 0.16001 0.16090 0.16274 0.17178 - Eigenvalues --- 0.17968 0.18072 0.18864 0.20613 0.23056 - Eigenvalues --- 0.26723 0.32029 0.40729 0.44836 0.45533 - Eigenvalues --- 0.48851 0.49495 0.50090 0.50855 0.51171 - Eigenvalues --- 0.52250 0.52337 0.52873 0.53328 0.53372 - Eigenvalues --- 0.53374 0.53376 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53377 0.53378 0.53418 0.55244 - Eigenvalues --- 0.61034 1.17105 - RFO step: Lambda=-9.40644329D-02 EMin= 2.30342227D-03 - Quartic linear search produced a step of 0.31259. - Iteration 1 RMS(Cart)= 0.13291025 RMS(Int)= 0.00462337 - Iteration 2 RMS(Cart)= 0.00803782 RMS(Int)= 0.00055164 - Iteration 3 RMS(Cart)= 0.00012766 RMS(Int)= 0.00054569 - Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00054569 - ITry= 1 IFail=0 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.89083 -0.02144 0.01453 -0.04619 -0.03189 1.85894 - R2 2.05626 -0.06607 -0.05035 -0.15900 -0.20945 1.84681 - R3 3.18865 0.01049 0.03974 0.10110 0.14084 3.32948 - R4 3.89071 -0.00080 0.05597 0.03631 0.09205 3.98276 - R5 3.93956 0.01048 0.03246 0.09049 0.12283 4.06238 - R6 3.31773 0.00870 0.03331 0.11425 0.14787 3.46560 - R7 1.82004 0.01468 -0.00787 0.02728 0.01963 1.83967 - R8 1.95614 -0.03924 -0.04950 -0.10595 -0.15543 1.80071 - R9 3.15123 0.01055 0.00919 0.07145 0.08050 3.23173 - R10 2.96917 0.01223 0.01346 0.11629 0.12986 3.09903 - R11 3.52943 0.00213 0.01877 0.06238 0.08131 3.61074 - R12 3.91788 0.00670 0.02028 0.07980 0.10015 4.01802 - R13 1.79359 0.01734 -0.00319 0.02821 0.02534 1.81892 - R14 1.71205 0.06892 -0.01648 0.11126 0.09490 1.80696 - R15 4.94855 -0.00068 0.03729 0.09020 0.12695 5.07551 - R16 4.08786 0.00447 0.01524 0.07366 0.08952 4.17738 - R17 1.79006 0.02659 -0.00212 0.04069 0.03857 1.82863 - R18 1.84651 -0.00386 0.00110 -0.00570 -0.00467 1.84184 - R19 3.75802 -0.00113 0.01850 0.03940 0.05817 3.81618 - R20 3.78862 0.00313 0.00295 0.03221 0.03500 3.82362 - R21 3.75625 0.00286 0.01166 0.05192 0.06377 3.82002 - R22 1.85678 -0.00751 0.00002 -0.01160 -0.01159 1.84519 - R23 1.85084 -0.00802 0.00072 -0.01172 -0.01101 1.83984 - R24 3.59803 0.00235 0.00914 0.03914 0.04823 3.64626 - R25 1.85412 0.00302 -0.03322 -0.02094 -0.05395 1.80017 - R26 1.88723 -0.01193 0.00238 -0.01793 -0.01612 1.87111 - R27 4.26452 0.00345 0.01238 0.05700 0.06917 4.33369 - R28 1.84957 -0.00833 0.00104 -0.01434 -0.01332 1.83625 - R29 1.82610 0.00479 -0.00054 0.00691 0.00629 1.83239 - R30 3.75754 0.00434 -0.00232 0.04343 0.04078 3.79832 - R31 3.46646 0.00314 0.02963 0.06478 0.09480 3.56126 - R32 1.80564 0.03269 -0.02044 0.03806 0.01762 1.82326 - R33 1.83942 -0.00302 0.00008 -0.00451 -0.00443 1.83499 - R34 1.89609 -0.01371 -0.03714 -0.05041 -0.08756 1.80853 - R35 2.10057 -0.07112 -0.04337 -0.15354 -0.19690 1.90367 - R36 4.04896 0.04073 0.05885 0.12021 0.17921 4.22817 - R37 4.00267 0.00621 0.04998 0.08521 0.13515 4.13782 - R38 1.88129 -0.00011 -0.02207 -0.02538 -0.04771 1.83358 - R39 1.77175 0.04028 -0.02108 0.05044 0.02936 1.80111 - R40 1.75921 0.05354 -0.02000 0.08266 0.06266 1.82187 - R41 1.79794 0.02167 -0.00125 0.03271 0.03146 1.82940 - R42 1.85925 -0.00992 0.00113 -0.01426 -0.01313 1.84612 - R43 1.83904 -0.00191 0.00055 -0.00246 -0.00191 1.83712 - A1 1.85629 0.01057 0.01109 0.01739 0.02890 1.88519 - A2 2.33348 -0.00949 0.04422 -0.03723 0.00725 2.34073 - A3 2.01103 -0.00137 -0.05298 0.01976 -0.03308 1.97795 - A4 2.91073 -0.01563 0.03888 -0.03220 0.00675 2.91748 - A5 2.66336 0.00479 0.02383 0.04650 0.07010 2.73346 - A6 2.34898 -0.00227 0.00016 0.00153 0.00071 2.34969 - A7 1.61741 -0.00027 -0.00349 -0.03072 -0.03358 1.58384 - A8 3.07454 -0.01307 -0.00491 -0.04212 -0.04737 3.02717 - A9 1.59096 0.01327 0.00837 0.07251 0.08040 1.67136 - A10 2.13016 -0.01171 -0.00781 -0.05089 -0.05822 2.07195 - A11 2.70456 -0.00325 0.00154 -0.00547 -0.00505 2.69951 - A12 2.77174 0.00020 0.00209 0.00571 0.00743 2.77917 - A13 2.19854 -0.00073 0.00469 0.00951 0.01390 2.21243 - A14 0.98058 0.00113 -0.00277 -0.00025 -0.00297 0.97761 - A15 1.91234 0.00079 -0.00833 -0.01257 -0.02036 1.89198 - A16 1.30812 0.00011 0.00051 -0.00006 0.00031 1.30843 - A17 2.98149 -0.00179 0.01451 0.02441 0.03887 3.02036 - A18 1.85175 -0.00580 -0.00077 -0.01098 -0.01158 1.84017 - A19 1.83789 -0.01680 -0.00031 -0.03952 -0.03766 1.80024 - A20 1.80537 0.00008 -0.00681 -0.00674 -0.01350 1.79187 - A21 2.20606 -0.00015 0.00688 0.01340 0.02011 2.22617 - A22 2.66292 -0.00080 -0.00243 -0.01031 -0.01279 2.65013 - A23 1.66672 0.00149 0.00462 0.00986 0.01485 1.68157 - A24 1.40811 0.00072 -0.00454 -0.00524 -0.00984 1.39826 - A25 1.80014 0.00394 0.00006 0.01505 0.01511 1.81526 - A26 2.14912 -0.00086 -0.00459 -0.01049 -0.01497 2.13415 - A27 1.66511 -0.00381 0.00098 -0.01023 -0.00926 1.65586 - A28 2.41427 0.00462 0.00376 0.01968 0.02341 2.43769 - A29 2.45263 -0.00832 -0.00037 -0.03054 -0.03056 2.42207 - A30 2.21518 -0.00236 0.00138 -0.01036 -0.00899 2.20620 - A31 1.57695 0.01069 -0.00037 0.04578 0.04498 1.62193 - A32 2.48893 -0.00703 0.01452 0.00750 0.02216 2.51109 - A33 1.26470 0.00486 0.00063 0.02054 0.02124 1.28595 - A34 1.99251 -0.00051 0.00644 0.02004 0.02613 2.01863 - A35 1.98094 -0.00246 0.00035 -0.00808 -0.00870 1.97224 - A36 1.11592 -0.01175 0.00427 -0.03188 -0.02870 1.08722 - A37 2.46971 -0.00730 -0.00872 -0.03832 -0.04767 2.42204 - A38 1.52527 0.00528 0.00706 0.03332 0.04013 1.56540 - A39 1.94833 0.00658 0.02901 0.03558 0.06286 2.01119 - A40 1.35522 0.00449 -0.01299 -0.00630 -0.01883 1.33639 - A41 1.90896 -0.00387 0.00875 -0.01203 -0.00307 1.90590 - A42 3.04776 -0.00629 0.03801 0.00281 0.03976 3.08752 - A43 1.89560 -0.00376 -0.00017 -0.02638 -0.02615 1.86945 - A44 1.86509 0.00075 -0.02007 0.00273 -0.01554 1.84955 - A45 1.76810 0.00120 0.01325 0.01732 0.03006 1.79816 - A46 1.83564 0.00351 -0.00197 0.01385 0.01177 1.84741 - A47 2.08861 0.00029 0.00682 0.01151 0.01780 2.10641 - A48 1.52997 0.01243 -0.00981 0.04959 0.03955 1.56952 - A49 2.11550 -0.01275 -0.00149 -0.04092 -0.04213 2.07337 - A50 1.64558 -0.00955 0.01136 -0.01955 -0.00870 1.63688 - A51 2.59177 0.00048 0.01341 0.00163 0.01412 2.60589 - A52 2.86568 -0.00100 0.00679 -0.00533 0.00164 2.86732 - A53 2.47211 0.00243 0.01032 0.02262 0.03283 2.50494 - A54 1.74286 0.01433 -0.00076 0.03329 0.03220 1.77506 - A55 2.30367 -0.01876 0.01278 -0.05900 -0.04631 2.25736 - A56 2.61888 -0.00060 -0.02369 0.03129 0.00747 2.62636 - A57 1.76241 0.01859 -0.00071 0.07320 0.07249 1.83490 - A58 2.38002 0.00181 0.03178 0.04059 0.07141 2.45143 - A59 2.06848 0.00169 0.02154 0.03661 0.05893 2.12741 - A60 1.81823 0.00282 -0.00138 0.00881 0.00743 1.82567 - A61 1.37540 0.00137 -0.00154 0.01099 0.00927 1.38467 - A62 2.84699 -0.00025 0.00037 0.00340 0.00375 2.85074 - A63 1.59576 0.00027 0.00040 0.00670 0.00674 1.60251 - A64 2.56870 0.00104 0.00184 0.00684 0.00863 2.57733 - A65 1.49989 -0.00163 0.00191 -0.00743 -0.00541 1.49449 - A66 3.72112 0.00156 0.00056 0.02162 0.02218 3.74330 - A67 2.83347 -0.00055 -0.01220 -0.00693 -0.01909 2.81438 - A68 2.82978 0.00266 -0.00454 0.01979 0.01565 2.84543 - A69 3.21557 -0.00163 0.00179 -0.00229 -0.00127 3.21430 - D1 2.95397 -0.00038 0.01751 0.02101 0.04054 2.99451 - D2 0.27526 -0.00080 0.02824 0.01159 0.03943 0.31469 - D3 0.83213 0.00189 -0.00460 0.00679 0.00169 0.83382 - D4 2.36727 0.00361 0.00402 0.04441 0.04821 2.41549 - D5 -2.67437 -0.00101 0.01414 -0.00314 0.01078 -2.66358 - D6 -1.13922 0.00071 0.02276 0.03448 0.05730 -1.08192 - D7 -0.13791 0.00238 0.00527 0.01509 0.02017 -0.11773 - D8 3.09748 0.00134 -0.00088 0.00864 0.00760 3.10508 - D9 -2.78611 -0.00009 -0.00098 0.00720 0.00638 -2.77973 - D10 0.44927 -0.00113 -0.00713 0.00075 -0.00619 0.44308 - D11 -2.98525 0.00207 0.00420 0.01559 0.01921 -2.96604 - D12 -3.05588 0.00120 0.00453 0.01331 0.01754 -3.03834 - D13 -1.01167 -0.00224 0.00913 -0.00829 0.00006 -1.01161 - D14 0.09824 -0.00209 0.02386 0.01425 0.04095 0.13919 - D15 -0.84154 -0.00338 -0.00534 -0.01518 -0.02089 -0.86244 - D16 2.39132 -0.00060 -0.00197 0.01015 0.00771 2.39902 - D17 0.83658 -0.00637 -0.02093 -0.05365 -0.07424 0.76235 - D18 -1.07611 -0.00447 -0.00550 -0.03386 -0.03884 -1.11496 - D19 2.05937 -0.00585 -0.00612 -0.03939 -0.04646 2.01291 - D20 1.15219 -0.00068 -0.00356 -0.00661 -0.01030 1.14188 - D21 2.69244 0.00079 0.00178 0.02071 0.02243 2.71487 - D22 -1.89822 0.00213 -0.00017 0.01896 0.01898 -1.87924 - D23 -0.35797 0.00360 0.00516 0.04628 0.05172 -0.30626 - D24 1.55518 -0.00054 0.00437 -0.00083 0.00333 1.55851 - D25 3.09543 0.00094 0.00971 0.02649 0.03606 3.13150 - D26 -2.13630 0.00442 0.00412 0.02908 0.03373 -2.10257 - D27 -2.55326 0.00208 0.00328 0.01434 0.01760 -2.53566 - D28 1.66690 -0.00468 -0.00050 -0.00351 -0.00365 1.66325 - D29 -1.27774 0.00113 0.00486 0.02684 0.03157 -1.24617 - D30 1.57214 0.00191 0.00636 0.02872 0.03518 1.60732 - D31 -3.07834 0.00035 -0.00093 0.00162 0.00054 -3.07780 - D32 -0.22847 0.00113 0.00056 0.00350 0.00415 -0.22432 - D33 0.62634 0.00232 0.00148 0.02667 0.02779 0.65413 - D34 -2.12398 -0.00014 -0.00171 -0.00759 -0.00934 -2.13332 - D35 -2.96516 0.00291 0.00308 0.03330 0.03588 -2.92928 - D36 0.56770 0.00045 -0.00011 -0.00096 -0.00125 0.56645 - D37 2.99420 -0.00202 0.01364 0.01904 0.03275 3.02695 - D38 -0.00140 -0.00038 0.00053 -0.00317 -0.00254 -0.00393 - D39 2.63273 0.00183 -0.01279 -0.00978 -0.02126 2.61147 - D40 -1.58740 0.00165 -0.01396 -0.01001 -0.02345 -1.61085 - D41 -3.09357 0.00177 -0.00071 0.01067 0.00981 -3.08376 - D42 0.00304 0.00085 -0.00112 0.00699 0.00583 0.00887 - D43 1.84649 -0.00131 -0.00606 -0.02154 -0.02737 1.81911 - D44 2.57555 0.00033 -0.01360 -0.01666 -0.03023 2.54532 - D45 1.08302 0.00142 0.00519 0.01844 0.02366 1.10667 - D46 -2.10356 0.00050 0.00478 0.01475 0.01968 -2.08388 - D47 -0.26011 -0.00166 -0.00016 -0.01378 -0.01353 -0.27364 - D48 0.46896 -0.00002 -0.00770 -0.00890 -0.01638 0.45257 - D49 0.00368 0.00102 -0.00133 0.00847 0.00710 0.01078 - D50 3.12680 -0.00348 -0.00210 -0.03013 -0.03270 3.09410 - D51 -1.21621 -0.00220 -0.00455 -0.02554 -0.02974 -1.24595 - D52 0.06906 -0.00183 -0.00105 -0.01412 -0.01487 0.05419 - D53 -2.70586 0.00074 0.00004 0.01471 0.01442 -2.69144 - D54 3.12865 0.00118 -0.00038 0.01152 0.01116 3.13980 - D55 0.28884 -0.00195 -0.00041 -0.00908 -0.01005 0.27879 - D56 -0.15984 -0.00152 -0.00083 -0.01226 -0.01331 -0.17316 - D57 -1.65672 -0.00140 -0.00208 -0.01499 -0.01704 -1.67375 - D58 1.93007 0.00001 -0.00248 -0.00697 -0.00948 1.92059 - D59 0.42210 0.00108 -0.00022 0.00365 0.00332 0.42541 - D60 2.31499 0.00022 -0.00082 -0.00145 -0.00250 2.31249 - D61 -3.09014 -0.00015 -0.00111 -0.00516 -0.00632 -3.09646 - D62 -1.19724 -0.00101 -0.00171 -0.01027 -0.01215 -1.20939 - D63 2.65768 -0.00040 0.00064 0.00122 0.00266 2.66034 - D64 -0.79374 0.00092 0.00346 0.02522 0.02925 -0.76449 - D65 -0.47752 0.00006 -0.00031 0.00071 0.00050 -0.47702 - D66 -2.38535 -0.00152 -0.00759 -0.03011 -0.03703 -2.42238 - D67 2.90897 0.00111 -0.00212 -0.01071 -0.01351 2.89546 - D68 1.00114 -0.00048 -0.00941 -0.04152 -0.05104 0.95010 - D69 -2.44545 0.00080 0.00332 0.02238 0.02608 -2.41937 - D70 -2.00029 -0.00033 0.00171 0.01617 0.01837 -1.98191 - D71 0.56953 0.00080 0.00339 0.02289 0.02676 0.59629 - D72 -1.04049 0.00529 0.00654 0.05035 0.05675 -0.98374 - D73 -0.59533 0.00416 0.00492 0.04414 0.04904 -0.54629 - D74 1.97450 0.00529 0.00660 0.05087 0.05742 2.03192 - D75 0.06362 -0.00001 0.00049 -0.00185 -0.00166 0.06196 - D76 -0.00131 -0.00038 0.00049 -0.00302 -0.00252 -0.00383 - D77 -1.86072 0.00197 -0.00499 0.00818 0.00204 -1.85868 - D78 -3.09013 0.00321 -0.01911 -0.00260 -0.02331 -3.11344 - D79 -0.26020 -0.00046 -0.01894 -0.03517 -0.05628 -0.31648 - D80 0.33035 -0.00119 0.00058 -0.01017 -0.00894 0.32141 - D81 2.88954 -0.00252 -0.00651 -0.03416 -0.03979 2.84974 - D82 0.80771 -0.00196 -0.00507 0.00273 -0.00285 0.80486 - D83 1.42983 -0.00297 -0.00655 -0.03330 -0.03981 1.39002 - D84 -2.16908 -0.00061 -0.00113 0.02381 0.02284 -2.14624 - D85 -0.02992 -0.00538 -0.00439 -0.06719 -0.07171 -0.10163 - D86 1.65551 0.00615 0.00231 0.04414 0.04625 1.70176 - D87 0.60912 -0.00051 -0.00492 -0.01546 -0.02055 0.58858 - D88 -2.60475 -0.00136 -0.00211 -0.00984 -0.01286 -2.61760 - D89 -2.09659 0.00056 -0.00171 -0.00564 -0.00645 -2.10305 - D90 1.95036 0.00169 0.00111 0.01796 0.01899 1.96935 - D91 3.01646 -0.00029 0.00429 0.01324 0.01734 3.03380 - D92 1.50963 0.00193 0.00091 0.01357 0.01475 1.52439 - Item Value Threshold Converged? - Maximum Force 0.071121 0.000450 NO - RMS Force 0.012188 0.000300 NO - Maximum Displacement 0.495533 0.001800 NO - RMS Displacement 0.137213 0.001200 NO - Predicted change in Energy=-4.515140D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:00:03 2024, MaxMem= 13421772800 cpu: 5.2 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.090999 3.066311 0.036706 - 2 1 0 -0.108855 3.121550 0.031901 - 3 1 0 -1.342116 2.135409 -0.122841 - 4 8 0 -1.285859 0.003044 0.143892 - 5 1 0 -0.315430 0.006170 0.066524 - 6 1 0 -1.369751 -0.939359 0.257247 - 7 8 0 1.361151 1.121028 -0.446455 - 8 1 0 2.322275 1.171839 -0.435093 - 9 1 0 1.108670 0.238098 -0.712924 - 10 8 0 2.514278 -3.886528 0.003863 - 11 1 0 3.468664 -3.728284 -0.018142 - 12 1 0 2.354450 -4.099126 0.941532 - 13 8 0 -2.700562 -3.083493 -0.220833 - 14 1 0 -1.781998 -2.758817 -0.155635 - 15 1 0 -2.880134 -3.460718 0.658571 - 16 8 0 0.090603 -2.412340 -0.210318 - 17 1 0 1.036077 -2.521769 -0.170727 - 18 1 0 -0.022916 -3.176617 -0.829506 - 19 8 0 1.916526 3.704429 0.034536 - 20 1 0 2.794539 3.296405 -0.048026 - 21 1 0 1.764016 4.219094 -0.772990 - 22 8 0 -3.507046 1.306081 0.728957 - 23 1 0 -2.603650 1.003232 0.577131 - 24 1 0 -3.767062 1.779776 -0.077834 - 25 8 0 -2.266368 6.353069 -0.741375 - 26 1 0 -1.327059 6.400593 -0.564307 - 27 1 0 -2.224530 7.250429 -1.197229 - 28 8 0 -3.329534 4.413129 -0.405959 - 29 1 0 -2.385346 4.208414 -0.316151 - 30 1 0 -3.712971 3.855377 0.265085 - 31 8 0 1.781252 6.509547 0.301375 - 32 1 0 2.243716 5.664373 0.337212 - 33 1 0 2.460593 7.159785 0.071470 - 34 8 0 -0.004215 -5.465013 -0.032717 - 35 1 0 0.908616 -5.117025 -0.038151 - 36 1 0 -0.136486 -5.820114 -0.927988 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.983709 0.000000 - 3 H 0.977289 1.586617 0.000000 - 4 O 3.071330 3.335111 2.149720 0.000000 - 5 H 3.157033 3.122414 2.371414 0.973513 0.000000 - 6 H 4.021409 4.258124 3.098294 0.952895 1.428983 - 7 O 3.167114 2.528207 2.905400 2.933439 2.077735 - 8 H 3.932183 3.151166 3.801807 3.836657 2.927096 - 9 H 3.660503 3.217363 3.155050 2.554047 1.639937 - 10 O 7.832054 7.482966 7.152032 5.439616 4.812928 - 11 H 8.182913 7.727961 7.585346 6.046036 5.317206 - 12 H 8.002082 7.683323 7.325771 5.542190 4.974671 - 13 O 6.362162 6.729293 5.393693 3.414838 3.913751 - 14 H 5.869121 6.116641 4.914063 2.822011 3.137726 - 15 H 6.796310 7.169307 5.856001 3.847629 4.352877 - 16 O 5.610064 5.542779 4.768895 2.802533 2.467933 - 17 H 5.982818 5.761855 5.229475 3.444568 2.876340 - 18 H 6.392595 6.357383 5.518812 3.557074 3.319423 - 19 O 3.074477 2.107587 3.620131 4.895660 4.319696 - 20 H 3.893267 2.909752 4.297142 5.247162 4.528871 - 21 H 3.183650 2.315188 3.796379 5.283701 4.772590 - 22 O 3.068371 3.915293 2.469872 2.640811 3.509273 - 23 H 2.614663 3.317913 1.833917 1.710159 2.547705 - 24 H 2.971465 3.898061 2.451298 3.059789 3.883334 - 25 O 3.576266 3.961759 4.361821 6.485979 6.688945 - 26 H 3.396230 3.548465 4.287996 6.436760 6.504613 - 27 H 4.507142 4.799425 5.300603 7.429960 7.597435 - 28 O 2.649700 3.497524 3.036114 4.891605 5.359977 - 29 H 1.761886 2.546532 2.328743 4.371001 4.699984 - 30 H 2.747638 3.685448 2.954611 4.554781 5.138006 - 31 O 4.491743 3.888913 5.391518 7.194898 6.837042 - 32 H 4.237990 3.477608 5.052072 6.674273 6.215928 - 33 H 5.419552 4.786540 6.304182 8.078372 7.673365 - 34 O 8.600547 8.587444 7.717805 5.619025 5.480926 - 35 H 8.424432 8.301462 7.594127 5.573506 5.268432 - 36 H 8.989453 8.993081 8.086541 6.031513 5.913261 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.492595 0.000000 - 8 H 4.309008 0.962533 0.000000 - 9 H 2.910362 0.956200 1.556245 0.000000 - 10 O 4.882181 5.158305 5.081007 4.416113 0.000000 - 11 H 5.591440 5.304799 5.049679 4.667385 0.967667 - 12 H 4.931739 5.492100 5.447862 4.806319 0.974662 - 13 O 2.568449 5.850335 6.586551 5.077930 5.281089 - 14 H 1.910719 5.001716 5.689746 4.200956 4.444678 - 15 H 2.966407 6.340503 7.051365 5.610062 5.450654 - 16 O 2.126247 3.762279 4.228147 2.883383 2.844873 - 17 H 2.911218 3.667652 3.920068 2.813559 2.019437 - 18 H 2.828484 4.531239 4.956264 3.599217 2.763300 - 19 O 5.693328 2.685843 2.607527 3.636864 7.614518 - 20 H 5.947789 2.635452 2.210574 3.554924 7.188586 - 21 H 6.123032 3.141168 3.116343 4.035024 8.177256 - 22 O 3.135688 5.011505 5.945925 4.952216 7.984065 - 23 H 2.323465 4.096492 5.031675 4.003872 7.101519 - 24 H 3.640477 5.183474 6.130029 5.152949 8.459841 - 25 O 7.414895 6.373392 6.927813 6.984595 11.325163 - 26 H 7.385909 5.925721 6.377633 6.628062 10.995615 - 27 H 8.361744 7.140751 7.629124 7.779303 12.162678 - 28 O 5.738442 5.730802 6.515348 6.101047 10.158858 - 29 H 5.278236 4.856457 5.603270 5.303677 9.467672 - 30 H 5.336687 5.807725 6.641974 6.106507 9.939012 - 31 O 8.088075 5.456360 5.415368 6.388445 10.426131 - 32 H 7.528135 4.694149 4.559110 5.642302 9.560546 - 33 H 8.961148 6.159837 6.010926 7.095964 11.046650 - 34 O 4.736065 6.738794 7.044307 5.850356 2.972500 - 35 H 4.767716 6.267760 6.458003 5.401174 2.023372 - 36 H 5.171798 7.117180 7.428045 6.188586 3.410813 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.516566 0.000000 - 13 O 6.206141 5.285427 0.000000 - 14 H 5.341182 4.484463 0.976435 0.000000 - 15 H 6.390365 5.280956 0.973599 1.536717 0.000000 - 16 O 3.630418 3.049099 2.870742 1.905169 3.267926 - 17 H 2.719640 2.337366 3.778957 2.828068 4.111699 - 18 H 3.626814 3.104749 2.747534 1.929515 3.234003 - 19 O 7.593230 7.868284 8.213319 7.449080 8.645039 - 20 H 7.057025 7.474408 8.421942 7.590914 8.852113 - 21 H 8.163115 8.513576 8.577011 7.851534 9.088290 - 22 O 8.635017 7.976126 4.562990 4.503520 4.808362 - 23 H 7.721049 7.123875 4.165029 3.919830 4.473246 - 24 H 9.093845 8.548304 4.980889 4.954327 5.365791 - 25 O 11.620987 11.551299 9.460877 9.143531 9.932118 - 26 H 11.220134 11.227874 9.589180 9.179802 10.057481 - 27 H 12.423157 12.423918 10.390857 10.073021 10.890477 - 28 O 10.613600 10.323850 7.525239 7.341276 7.958181 - 29 H 9.866581 9.646898 7.299339 6.995148 7.746643 - 30 H 10.448350 10.027227 7.029154 6.903131 7.373852 - 31 O 10.380878 10.643415 10.601216 9.940230 11.011916 - 32 H 9.478860 9.782810 10.063919 9.348765 10.470167 - 33 H 10.935002 11.292977 11.473783 10.790265 11.902232 - 34 O 3.882953 2.894496 3.602403 3.240235 3.572952 - 35 H 2.912532 2.021468 4.146660 3.579714 4.193257 - 36 H 4.266226 3.558324 3.816234 3.560306 3.951141 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.952609 0.000000 - 18 H 0.990151 1.408646 0.000000 - 19 O 6.388178 6.291492 7.201167 0.000000 - 20 H 6.318812 6.079341 7.102731 0.971703 0.000000 - 21 H 6.862422 6.806750 7.608736 0.969658 1.561699 - 22 O 5.258514 6.008480 5.887491 5.970715 6.653951 - 23 H 4.420996 5.121771 5.109790 5.293663 5.898296 - 24 H 5.698506 6.448416 6.256954 6.001675 6.734661 - 25 O 9.092290 9.486545 9.790596 5.011381 5.952874 - 26 H 8.933244 9.238390 9.669233 4.260136 5.185566 - 27 H 9.985136 10.352831 10.663283 5.589249 6.491996 - 28 O 7.636926 8.197969 8.289593 5.312009 6.235340 - 29 H 7.069364 7.551334 7.770669 4.345468 5.266390 - 30 H 7.346935 7.963126 8.016456 5.636238 6.538973 - 31 O 9.095064 9.074295 9.917443 2.821025 3.387197 - 32 H 8.376693 8.290314 9.201193 2.009986 2.461521 - 33 H 9.865183 9.788788 10.668682 3.498121 3.879626 - 34 O 3.059305 3.124730 2.423216 9.368695 9.197592 - 35 H 2.830920 2.601764 2.293289 8.879145 8.622216 - 36 H 3.489920 3.581540 2.647767 9.790722 9.616453 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.206898 0.000000 - 23 H 5.589373 0.964828 0.000000 - 24 H 6.084928 0.971034 1.544515 0.000000 - 25 O 4.560575 5.401226 5.520232 4.858743 0.000000 - 26 H 3.789094 5.690248 5.662513 5.248068 0.957033 - 27 H 5.027670 6.378896 6.505348 5.793142 1.007377 - 28 O 5.110442 3.312595 3.622260 2.689543 2.237453 - 29 H 4.174449 3.282376 3.334486 2.804321 2.189639 - 30 H 5.586347 2.599325 3.076149 2.104433 3.056810 - 31 O 2.529966 7.431351 7.044352 7.300570 4.182708 - 32 H 1.884540 7.226302 6.729097 7.168809 4.688125 - 33 H 3.137832 8.385157 7.987827 8.231068 4.863710 - 34 O 9.872010 7.661442 6.997655 8.163824 12.053489 - 35 H 9.403979 7.832166 7.083229 8.332431 11.922169 - 36 H 10.218690 8.055358 7.410150 8.465351 12.359514 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.388620 0.000000 - 28 O 2.825773 3.146016 0.000000 - 29 H 2.446876 3.171123 0.970291 0.000000 - 30 H 3.585887 3.984997 0.953105 1.491662 0.000000 - 31 O 3.228448 4.340623 5.569150 4.799698 6.101837 - 32 H 3.755688 4.983503 5.760125 4.896419 6.225736 - 33 H 3.914958 4.854708 6.426324 5.687176 7.004962 - 34 O 11.950946 12.960260 10.429513 9.966208 10.035598 - 35 H 11.744386 12.810698 10.436524 9.894002 10.097278 - 36 H 12.283948 13.239014 10.732535 10.295779 10.384112 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.964093 0.000000 - 33 H 0.968075 1.534246 0.000000 - 34 O 12.111548 11.360162 12.863578 0.000000 - 35 H 11.664216 10.870231 12.375003 0.976927 0.000000 - 36 H 12.538324 11.796590 13.274844 0.972163 1.542201 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.36D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.172570 -0.427556 -0.144193 - 2 1 0 2.136722 0.555485 -0.138953 - 3 1 0 1.270970 -0.763763 0.026612 - 4 8 0 -0.860608 -0.905134 -0.213564 - 5 1 0 -0.946353 0.061418 -0.135133 - 6 1 0 -1.792540 -1.075902 -0.315306 - 7 8 0 0.014846 1.834006 0.365880 - 8 1 0 -0.023668 2.795706 0.354985 - 9 1 0 -0.837534 1.500883 0.643001 - 10 8 0 -5.083170 2.518646 -0.020919 - 11 1 0 -5.013680 3.483583 0.000209 - 12 1 0 -5.291735 2.339814 -0.956059 - 13 8 0 -3.798164 -2.599467 0.187835 - 14 1 0 -3.560740 -1.654794 0.119661 - 15 1 0 -4.168082 -2.813197 -0.687022 - 16 8 0 -3.388422 0.241840 0.172176 - 17 1 0 -3.585378 1.173125 0.135026 - 18 1 0 -4.131133 0.058070 0.800674 - 19 8 0 2.529553 2.626125 -0.146511 - 20 1 0 2.043074 3.462600 -0.057889 - 21 1 0 3.066152 2.521920 0.654388 - 22 8 0 0.635031 -2.996175 -0.817296 - 23 1 0 0.251781 -2.124689 -0.660690 - 24 1 0 1.140780 -3.211217 -0.016745 - 25 8 0 5.563454 -1.293627 0.591682 - 26 1 0 5.521621 -0.353954 0.415109 - 27 1 0 6.458702 -1.168897 1.036408 - 28 8 0 3.726216 -2.531805 0.279161 - 29 1 0 3.433884 -1.610621 0.192980 - 30 1 0 3.198027 -2.965232 -0.385344 - 31 8 0 5.331604 2.751087 -0.448309 - 32 1 0 4.446873 3.133331 -0.473122 - 33 1 0 5.918987 3.487704 -0.225719 - 34 8 0 -6.421191 -0.135147 0.032379 - 35 1 0 -6.159146 0.805977 0.034534 - 36 1 0 -6.751335 -0.299710 0.931837 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5448352 0.1549688 0.1224980 - Leave Link 202 at Mon Mar 18 18:00:03 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 832.9759644773 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3129 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.31D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 168 - GePol: Fraction of low-weight points (<1% of avg) = 5.37% - GePol: Cavity surface area = 402.348 Ang**2 - GePol: Cavity volume = 366.153 Ang**3 - Leave Link 301 at Mon Mar 18 18:00:03 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.29D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:00:03 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:00:03 2024, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999965 -0.004192 0.000496 0.007291 Ang= -0.97 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.354218855177 - Leave Link 401 at Mon Mar 18 18:00:04 2024, MaxMem= 13421772800 cpu: 23.9 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 29371923. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1231. - Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1638 322. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1231. - Iteration 1 A^-1*A deviation from orthogonality is 4.94D-15 for 2805 2769. - E= -917.106326853572 - DIIS: error= 3.71D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.106326853572 IErMin= 1 ErrMin= 3.71D-03 - ErrMax= 3.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 1.48D-02 - IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.505 Goal= None Shift= 0.000 - GapD= 0.505 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.56D-04 MaxDP=2.72D-02 OVMax= 2.81D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 7.53D-04 CP: 9.97D-01 - E= -917.120130772185 Delta-E= -0.013803918613 Rises=F Damp=F - DIIS: error= 3.22D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.120130772185 IErMin= 2 ErrMin= 3.22D-03 - ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-03 BMatP= 1.48D-02 - IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 - Coeff-Com: 0.379D+00 0.621D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.367D+00 0.633D+00 - Gap= 0.242 Goal= None Shift= 0.000 - RMSDP=3.28D-04 MaxDP=2.10D-02 DE=-1.38D-02 OVMax= 2.37D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.97D-04 CP: 9.96D-01 8.15D-01 - E= -917.123306334728 Delta-E= -0.003175562544 Rises=F Damp=F - DIIS: error= 2.07D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.123306334728 IErMin= 3 ErrMin= 2.07D-03 - ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 7.48D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 - Coeff-Com: 0.146D-02 0.391D+00 0.608D+00 - Coeff-En: 0.000D+00 0.319D+00 0.681D+00 - Coeff: 0.143D-02 0.389D+00 0.609D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=1.47D-04 MaxDP=8.95D-03 DE=-3.18D-03 OVMax= 8.80D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.17D-05 CP: 9.96D-01 9.24D-01 6.29D-01 - E= -917.125571572699 Delta-E= -0.002265237971 Rises=F Damp=F - DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.125571572699 IErMin= 4 ErrMin= 1.86D-04 - ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 3.14D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 - Coeff-Com: -0.113D-01 0.863D-01 0.171D+00 0.754D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.113D-01 0.862D-01 0.171D+00 0.754D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=8.52D-04 DE=-2.27D-03 OVMax= 9.88D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.31D-05 CP: 9.96D-01 9.24D-01 6.58D-01 8.84D-01 - E= -917.125583678181 Delta-E= -0.000012105482 Rises=F Damp=F - DIIS: error= 8.83D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.125583678181 IErMin= 5 ErrMin= 8.83D-05 - ErrMax= 8.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 1.93D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.640D-02 0.372D-01 0.784D-01 0.427D+00 0.463D+00 - Coeff: -0.640D-02 0.372D-01 0.784D-01 0.427D+00 0.463D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=5.19D-06 MaxDP=2.70D-04 DE=-1.21D-05 OVMax= 3.01D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.04D-06 CP: 9.96D-01 9.25D-01 6.57D-01 9.13D-01 7.87D-01 - E= -917.125586748608 Delta-E= -0.000003070428 Rises=F Damp=F - DIIS: error= 1.15D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.125586748608 IErMin= 6 ErrMin= 1.15D-05 - ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 4.35D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-03-0.190D-02-0.313D-02 0.890D-02 0.122D+00 0.874D+00 - Coeff: -0.123D-03-0.190D-02-0.313D-02 0.890D-02 0.122D+00 0.874D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=4.81D-05 DE=-3.07D-06 OVMax= 5.26D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.55D-07 CP: 9.96D-01 9.25D-01 6.57D-01 9.23D-01 8.34D-01 - CP: 9.24D-01 - E= -917.125586813282 Delta-E= -0.000000064674 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.125586813282 IErMin= 7 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-09 BMatP= 8.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.949D-04-0.182D-02-0.337D-02-0.660D-02 0.465D-01 0.413D+00 - Coeff-Com: 0.552D+00 - Coeff: 0.949D-04-0.182D-02-0.337D-02-0.660D-02 0.465D-01 0.413D+00 - Coeff: 0.552D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=2.77D-07 MaxDP=1.24D-05 DE=-6.47D-08 OVMax= 1.56D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.15D-07 CP: 9.96D-01 9.25D-01 6.57D-01 9.24D-01 8.37D-01 - CP: 9.39D-01 7.84D-01 - E= -917.125586817933 Delta-E= -0.000000004651 Rises=F Damp=F - DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.125586817933 IErMin= 8 ErrMin= 1.14D-06 - ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.640D-04-0.770D-03-0.143D-02-0.481D-02 0.103D-01 0.117D+00 - Coeff-Com: 0.308D+00 0.571D+00 - Coeff: 0.640D-04-0.770D-03-0.143D-02-0.481D-02 0.103D-01 0.117D+00 - Coeff: 0.308D+00 0.571D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=9.28D-08 MaxDP=4.54D-06 DE=-4.65D-09 OVMax= 5.83D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 5.44D-08 CP: 9.96D-01 9.25D-01 6.57D-01 9.24D-01 8.39D-01 - CP: 9.42D-01 8.05D-01 7.04D-01 - E= -917.125586818740 Delta-E= -0.000000000806 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.125586818740 IErMin= 9 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-12 BMatP= 1.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.821D-05-0.554D-04-0.930D-04-0.683D-03-0.627D-03-0.300D-03 - Coeff-Com: 0.260D-01 0.100D+00 0.875D+00 - Coeff: 0.821D-05-0.554D-04-0.930D-04-0.683D-03-0.627D-03-0.300D-03 - Coeff: 0.260D-01 0.100D+00 0.875D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=7.07D-07 DE=-8.06D-10 OVMax= 9.44D-07 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 9.61D-09 CP: 9.96D-01 9.25D-01 6.57D-01 9.24D-01 8.40D-01 - CP: 9.43D-01 8.15D-01 7.39D-01 9.94D-01 - E= -917.125586818760 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 6.57D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -917.125586818760 IErMin=10 ErrMin= 6.57D-08 - ErrMax= 6.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 8.82D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D-05 0.483D-05 0.151D-04-0.160D-03-0.795D-03-0.538D-02 - Coeff-Com: 0.196D-02 0.343D-01 0.510D+00 0.460D+00 - Coeff: 0.152D-05 0.483D-05 0.151D-04-0.160D-03-0.795D-03-0.538D-02 - Coeff: 0.196D-02 0.343D-01 0.510D+00 0.460D+00 - Gap= 0.246 Goal= None Shift= 0.000 - RMSDP=5.17D-09 MaxDP=3.51D-07 DE=-1.98D-11 OVMax= 4.37D-07 - - Error on total polarization charges = 0.01921 - SCF Done: E(RB3LYP) = -917.125586819 A.U. after 10 cycles - NFock= 10 Conv=0.52D-08 -V/T= 2.0087 - KE= 9.091853148587D+02 PE=-3.829843167465D+03 EE= 1.170556301310D+03 - Leave Link 502 at Mon Mar 18 18:00:19 2024, MaxMem= 13421772800 cpu: 383.2 elap: 14.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 256 - Leave Link 701 at Mon Mar 18 18:00:20 2024, MaxMem= 13421772800 cpu: 35.8 elap: 1.3 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:00:20 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:00:23 2024, MaxMem= 13421772800 cpu: 60.4 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.01308175D+00 8.16796402D+00 1.21287620D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.011576677 -0.001658252 0.000077999 - 2 1 -0.005483716 -0.007494391 0.000547496 - 3 1 0.010531418 0.008888982 0.000055176 - 4 8 0.022686476 0.006210547 -0.003853323 - 5 1 -0.006047083 0.015120534 0.005532153 - 6 1 -0.017466326 -0.018183241 0.002945256 - 7 8 -0.011986940 0.011152466 0.004285191 - 8 1 0.005216610 -0.006911399 -0.000893337 - 9 1 0.011895454 -0.014007336 -0.012169819 - 10 8 -0.005624949 -0.000405251 0.009374173 - 11 1 0.004639159 0.000558733 -0.005453081 - 12 1 0.001860725 0.001969537 0.000833683 - 13 8 0.002261845 0.002798219 0.003919916 - 14 1 -0.006724262 -0.006742798 0.001122850 - 15 1 -0.000335837 0.000454523 -0.003234266 - 16 8 -0.012953939 -0.017275007 -0.024452506 - 17 1 0.031748972 0.007852519 0.015773787 - 18 1 -0.014060425 0.009175529 0.006746065 - 19 8 0.000859075 0.008776982 0.005175848 - 20 1 -0.002750463 0.002642902 -0.002568983 - 21 1 0.002419836 -0.004516024 -0.005897969 - 22 8 -0.018279066 0.009381005 0.002956664 - 23 1 0.004226439 -0.009003171 0.000428321 - 24 1 -0.000345728 -0.002424778 0.000206560 - 25 8 0.016981662 0.067726462 -0.027584082 - 26 1 0.023475447 -0.018181622 0.015962675 - 27 1 -0.021260750 -0.018568333 0.005182362 - 28 8 -0.021005378 -0.014602484 -0.004966004 - 29 1 0.004735059 -0.000404194 -0.002039184 - 30 1 -0.010324114 -0.011637452 0.013351496 - 31 8 -0.003412791 0.009969704 -0.002362001 - 32 1 0.001917636 -0.008877118 0.006038479 - 33 1 0.000459966 0.002799664 -0.000105619 - 34 8 0.003688195 0.002343487 -0.003526502 - 35 1 -0.003010149 -0.005615641 -0.003344439 - 36 1 -0.000108734 -0.001313305 0.001934965 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.067726462 RMS 0.012005965 - Leave Link 716 at Mon Mar 18 18:00:23 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.030291383 RMS 0.005958284 - Search for a local minimum. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .59583D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 8 9 - DE= -5.32D-02 DEPred=-4.52D-02 R= 1.18D+00 - TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.4270D+00 2.0898D+00 - Trust test= 1.18D+00 RLast= 6.97D-01 DXMaxT set to 1.43D+00 - ITU= 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00237 0.00375 0.00406 0.00434 - Eigenvalues --- 0.00506 0.00546 0.00554 0.00570 0.00625 - Eigenvalues --- 0.00737 0.00808 0.00874 0.00884 0.00964 - Eigenvalues --- 0.01017 0.01237 0.01244 0.01357 0.01425 - Eigenvalues --- 0.01425 0.01426 0.01480 0.01524 0.01556 - Eigenvalues --- 0.01587 0.01720 0.02064 0.02227 0.03099 - Eigenvalues --- 0.03246 0.04011 0.04323 0.04485 0.04974 - Eigenvalues --- 0.05350 0.05653 0.06034 0.06264 0.06452 - Eigenvalues --- 0.06519 0.07002 0.07197 0.07486 0.07963 - Eigenvalues --- 0.08525 0.08702 0.09433 0.09904 0.10137 - Eigenvalues --- 0.10539 0.11133 0.11411 0.11669 0.12253 - Eigenvalues --- 0.12385 0.13250 0.13581 0.14107 0.14305 - Eigenvalues --- 0.15263 0.15484 0.15649 0.15823 0.15959 - Eigenvalues --- 0.16000 0.16009 0.16255 0.16359 0.17203 - Eigenvalues --- 0.17701 0.18154 0.18722 0.20454 0.22936 - Eigenvalues --- 0.26592 0.34950 0.41315 0.44175 0.45643 - Eigenvalues --- 0.48166 0.49066 0.49956 0.50800 0.51048 - Eigenvalues --- 0.51548 0.52219 0.52875 0.53365 0.53371 - Eigenvalues --- 0.53375 0.53376 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53378 0.53395 0.54319 0.56473 - Eigenvalues --- 0.65098 1.17322 - RFO step: Lambda=-2.48139524D-02 EMin= 2.30320817D-03 - Quartic linear search produced a step of 0.27648. - Iteration 1 RMS(Cart)= 0.11007860 RMS(Int)= 0.00300338 - Iteration 2 RMS(Cart)= 0.00368553 RMS(Int)= 0.00053606 - Iteration 3 RMS(Cart)= 0.00001174 RMS(Int)= 0.00053582 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053582 - ITry= 1 IFail=0 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85894 -0.00957 -0.00882 -0.01402 -0.02294 1.83600 - R2 1.84681 -0.00215 -0.05791 0.02047 -0.03757 1.80924 - R3 3.32948 0.00826 0.03894 0.06781 0.10675 3.43623 - R4 3.98276 -0.00264 0.02545 0.00511 0.03044 4.01321 - R5 4.06238 0.00369 0.03396 0.06855 0.10244 4.16482 - R6 3.46560 0.00808 0.04088 0.08275 0.12382 3.58942 - R7 1.83967 0.00267 0.00543 0.00122 0.00674 1.84641 - R8 1.80071 0.02586 -0.04297 0.07060 0.02764 1.82835 - R9 3.23173 0.00754 0.02226 0.05932 0.08140 3.31313 - R10 3.09903 0.01052 0.03590 0.09088 0.12680 3.22583 - R11 3.61074 0.00221 0.02248 0.05098 0.07356 3.68429 - R12 4.01802 0.00519 0.02769 0.05906 0.08686 4.10488 - R13 1.81892 0.00502 0.00701 0.00413 0.01130 1.83022 - R14 1.80696 0.01057 0.02624 -0.00169 0.02469 1.83165 - R15 5.07551 0.00323 0.03510 0.07182 0.10669 5.18220 - R16 4.17738 0.00419 0.02475 0.05247 0.07758 4.25496 - R17 1.82863 0.00479 0.01066 0.00066 0.01133 1.83995 - R18 1.84184 -0.00172 -0.00129 -0.00192 -0.00333 1.83852 - R19 3.81618 -0.00318 0.01608 0.02101 0.03740 3.85359 - R20 3.82362 0.00338 0.00968 0.02907 0.03824 3.86186 - R21 3.82002 0.00306 0.01763 0.06340 0.08148 3.90150 - R22 1.84519 -0.00294 -0.00320 -0.00359 -0.00680 1.83839 - R23 1.83984 -0.00303 -0.00304 -0.00316 -0.00620 1.83364 - R24 3.64626 0.00258 0.01333 0.03606 0.04945 3.69571 - R25 1.80017 0.02695 -0.01492 0.05819 0.04357 1.84374 - R26 1.87111 -0.00781 -0.00446 -0.01272 -0.01811 1.85301 - R27 4.33369 0.00466 0.01913 0.05183 0.07082 4.40451 - R28 1.83625 -0.00148 -0.00368 -0.00011 -0.00378 1.83247 - R29 1.83239 0.00197 0.00174 0.00251 0.00427 1.83666 - R30 3.79832 0.00127 0.01128 0.00411 0.01532 3.81364 - R31 3.56126 0.00317 0.02621 0.05778 0.08405 3.64532 - R32 1.82326 0.02013 0.00487 0.03088 0.03575 1.85901 - R33 1.83499 -0.00126 -0.00123 -0.00128 -0.00251 1.83248 - R34 1.80853 0.02509 -0.02421 0.05479 0.03058 1.83911 - R35 1.90367 -0.01977 -0.05444 -0.01968 -0.07412 1.82955 - R36 4.22817 0.03029 0.04955 0.09999 0.15017 4.37834 - R37 4.13782 0.00505 0.03737 0.07450 0.11135 4.24917 - R38 1.83358 0.01658 -0.01319 0.03191 0.01843 1.85202 - R39 1.80111 0.02036 0.00812 0.02547 0.03359 1.83469 - R40 1.82187 0.01270 0.01733 0.00831 0.02564 1.84751 - R41 1.82940 0.00223 0.00870 -0.00301 0.00569 1.83509 - R42 1.84612 -0.00371 -0.00363 -0.00385 -0.00748 1.83865 - R43 1.83712 -0.00129 -0.00053 -0.00184 -0.00237 1.83475 - A1 1.88519 -0.00106 0.00799 -0.01096 -0.00284 1.88235 - A2 2.34073 -0.00343 0.00201 0.00172 0.00364 2.34437 - A3 1.97795 0.00440 -0.00915 0.01107 0.00199 1.97994 - A4 2.91748 -0.00944 0.00187 -0.01702 -0.01547 2.90201 - A5 2.73346 -0.00035 0.01938 0.01446 0.03335 2.76681 - A6 2.34969 -0.00052 0.00020 0.00590 0.00509 2.35478 - A7 1.58384 -0.00204 -0.00928 -0.02957 -0.03861 1.54523 - A8 3.02717 -0.00784 -0.01310 -0.01370 -0.02701 3.00016 - A9 1.67136 0.00981 0.02223 0.04269 0.06457 1.73593 - A10 2.07195 -0.00834 -0.01610 -0.01984 -0.03569 2.03626 - A11 2.69951 -0.00214 -0.00140 -0.01271 -0.01467 2.68485 - A12 2.77917 0.00012 0.00205 0.00755 0.00895 2.78812 - A13 2.21243 -0.00036 0.00384 0.00394 0.00752 2.21996 - A14 0.97761 0.00064 -0.00082 0.00036 -0.00041 0.97720 - A15 1.89198 -0.00168 -0.00563 -0.01790 -0.02317 1.86882 - A16 1.30843 0.00098 0.00009 0.00464 0.00466 1.31309 - A17 3.02036 0.00149 0.01075 0.02695 0.03751 3.05787 - A18 1.84017 -0.00259 -0.00320 -0.00779 -0.01088 1.82929 - A19 1.80024 -0.00347 -0.01041 -0.01245 -0.02113 1.77911 - A20 1.79187 0.00151 -0.00373 0.00876 0.00544 1.79731 - A21 2.22617 -0.00045 0.00556 0.00652 0.01157 2.23774 - A22 2.65013 -0.00105 -0.00354 -0.01039 -0.01419 2.63594 - A23 1.68157 -0.00054 0.00411 -0.00040 0.00423 1.68581 - A24 1.39826 0.00118 -0.00272 -0.00201 -0.00550 1.39276 - A25 1.81526 0.00212 0.00418 0.00879 0.01297 1.82822 - A26 2.13415 -0.00088 -0.00414 -0.00340 -0.00740 2.12675 - A27 1.65586 -0.00251 -0.00256 -0.00994 -0.01251 1.64334 - A28 2.43769 0.00331 0.00647 0.00842 0.01477 2.45246 - A29 2.42207 -0.00648 -0.00845 -0.03476 -0.04287 2.37920 - A30 2.20620 -0.00122 -0.00248 -0.00608 -0.00865 2.19754 - A31 1.62193 0.00781 0.01244 0.05007 0.06155 1.68348 - A32 2.51109 -0.00952 0.00613 -0.00345 0.00279 2.51388 - A33 1.28595 0.00301 0.00587 0.01378 0.01990 1.30585 - A34 2.01863 0.00017 0.00722 0.02037 0.02635 2.04498 - A35 1.97224 -0.00109 -0.00241 -0.00170 -0.00556 1.96668 - A36 1.08722 -0.00333 -0.00793 -0.00702 -0.01524 1.07198 - A37 2.42204 -0.00321 -0.01318 -0.02246 -0.03585 2.38619 - A38 1.56540 0.00220 0.01110 0.02166 0.03240 1.59780 - A39 2.01119 0.00200 0.01738 0.02115 0.03724 2.04843 - A40 1.33639 0.00014 -0.00521 -0.01481 -0.01987 1.31652 - A41 1.90590 -0.00222 -0.00085 -0.01833 -0.01930 1.88660 - A42 3.08752 -0.00171 0.01099 0.01581 0.02626 3.11378 - A43 1.86945 -0.00227 -0.00723 -0.02057 -0.02796 1.84149 - A44 1.84955 0.00123 -0.00430 0.00081 -0.00236 1.84719 - A45 1.79816 0.00147 0.00831 0.01787 0.02593 1.82408 - A46 1.84741 -0.00083 0.00325 -0.01074 -0.00749 1.83992 - A47 2.10641 0.00104 0.00492 -0.00690 -0.00229 2.10413 - A48 1.56952 0.01544 0.01093 0.09506 0.10675 1.67627 - A49 2.07337 -0.01118 -0.01165 -0.05422 -0.06602 2.00735 - A50 1.63688 -0.01282 -0.00240 -0.04819 -0.04974 1.58714 - A51 2.60589 -0.00420 0.00390 -0.03249 -0.02965 2.57624 - A52 2.86732 -0.00224 0.00045 -0.01893 -0.01920 2.84812 - A53 2.50494 0.00082 0.00908 0.00350 0.01273 2.51767 - A54 1.77506 0.01098 0.00890 0.02224 0.02955 1.80461 - A55 2.25736 -0.01282 -0.01280 -0.02873 -0.04177 2.21559 - A56 2.62636 0.00077 0.00207 0.01549 0.01729 2.64365 - A57 1.83490 0.00313 0.02004 -0.00896 0.01108 1.84598 - A58 2.45143 0.00136 0.01974 0.03065 0.04987 2.50130 - A59 2.12741 0.00128 0.01629 0.02072 0.03749 2.16490 - A60 1.82567 0.00172 0.00206 0.00620 0.00825 1.83392 - A61 1.38467 0.00475 0.00256 0.02634 0.02847 1.41313 - A62 2.85074 0.00124 0.00104 0.00884 0.00965 2.86040 - A63 1.60251 0.00257 0.00186 0.01229 0.01380 1.61631 - A64 2.57733 0.00069 0.00238 0.00402 0.00653 2.58386 - A65 1.49449 -0.00366 -0.00149 -0.01786 -0.01920 1.47528 - A66 3.74330 0.00147 0.00613 0.02285 0.02888 3.77219 - A67 2.81438 0.00113 -0.00528 0.01136 0.00599 2.82037 - A68 2.84543 0.00261 0.00433 0.03668 0.04128 2.88671 - A69 3.21430 -0.00060 -0.00035 0.00686 0.00609 3.22039 - D1 2.99451 -0.00008 0.01121 0.00717 0.01941 3.01392 - D2 0.31469 -0.00118 0.01090 0.00016 0.01161 0.32630 - D3 0.83382 0.00123 0.00047 0.03025 0.03055 0.86438 - D4 2.41549 0.00235 0.01333 0.05725 0.07047 2.48595 - D5 -2.66358 0.00011 0.00298 0.03434 0.03736 -2.62622 - D6 -1.08192 0.00123 0.01584 0.06133 0.07727 -1.00465 - D7 -0.11773 0.00134 0.00558 0.03709 0.04285 -0.07488 - D8 3.10508 0.00069 0.00210 0.02380 0.02616 3.13124 - D9 -2.77973 0.00136 0.00176 0.03410 0.03561 -2.74412 - D10 0.44308 0.00071 -0.00171 0.02081 0.01892 0.46200 - D11 -2.96604 0.00089 0.00531 0.00743 0.01270 -2.95335 - D12 -3.03834 0.00048 0.00485 -0.00626 -0.00125 -3.03959 - D13 -1.01161 -0.00219 0.00002 -0.02444 -0.02499 -1.03661 - D14 0.13919 -0.00035 0.01132 0.01557 0.02864 0.16783 - D15 -0.86244 0.00001 -0.00578 -0.01911 -0.02473 -0.88717 - D16 2.39902 0.00109 0.00213 0.01541 0.01722 2.41624 - D17 0.76235 -0.00036 -0.02052 -0.01832 -0.03857 0.72377 - D18 -1.11496 -0.00215 -0.01074 -0.04417 -0.05437 -1.16933 - D19 2.01291 -0.00322 -0.01284 -0.04979 -0.06368 1.94924 - D20 1.14188 0.00046 -0.00285 0.00056 -0.00229 1.13959 - D21 2.71487 0.00147 0.00620 0.01769 0.02380 2.73867 - D22 -1.87924 0.00166 0.00525 0.03582 0.04126 -1.83799 - D23 -0.30626 0.00267 0.01430 0.05295 0.06735 -0.23891 - D24 1.55851 -0.00095 0.00092 -0.00087 -0.00002 1.55849 - D25 3.13150 0.00006 0.00997 0.01626 0.02607 -3.12562 - D26 -2.10257 0.00312 0.00933 0.04717 0.05653 -2.04604 - D27 -2.53566 0.00084 0.00487 0.02849 0.03336 -2.50230 - D28 1.66325 -0.00010 -0.00101 0.02903 0.02805 1.69129 - D29 -1.24617 0.00093 0.00873 0.02442 0.03301 -1.21316 - D30 1.60732 0.00145 0.00973 0.01397 0.02403 1.63135 - D31 -3.07780 0.00032 0.00015 0.01234 0.01220 -3.06560 - D32 -0.22432 0.00083 0.00115 0.00189 0.00322 -0.22110 - D33 0.65413 0.00213 0.00768 0.05204 0.05883 0.71296 - D34 -2.13332 -0.00001 -0.00258 -0.00651 -0.00889 -2.14221 - D35 -2.92928 0.00249 0.00992 0.06159 0.07003 -2.85925 - D36 0.56645 0.00035 -0.00035 0.00304 0.00232 0.56877 - D37 3.02695 0.00112 0.00906 0.02028 0.02932 3.05627 - D38 -0.00393 -0.00030 -0.00070 -0.00462 -0.00507 -0.00900 - D39 2.61147 -0.00051 -0.00588 -0.02707 -0.03216 2.57931 - D40 -1.61085 -0.00006 -0.00648 -0.02428 -0.03064 -1.64150 - D41 -3.08376 0.00116 0.00271 0.02127 0.02411 -3.05965 - D42 0.00887 0.00070 0.00161 0.01058 0.01202 0.02089 - D43 1.81911 -0.00133 -0.00757 -0.01294 -0.02021 1.79890 - D44 2.54532 -0.00011 -0.00836 -0.02343 -0.03174 2.51358 - D45 1.10667 0.00125 0.00654 0.02687 0.03353 1.14020 - D46 -2.08388 0.00080 0.00544 0.01618 0.02144 -2.06244 - D47 -0.27364 -0.00124 -0.00374 -0.00735 -0.01079 -0.28443 - D48 0.45257 -0.00002 -0.00453 -0.01783 -0.02232 0.43026 - D49 0.01078 0.00085 0.00196 0.01287 0.01466 0.02544 - D50 3.09410 -0.00294 -0.00904 -0.04590 -0.05557 3.03853 - D51 -1.24595 -0.00159 -0.00822 -0.03187 -0.03954 -1.28549 - D52 0.05419 -0.00100 -0.00411 -0.01018 -0.01340 0.04079 - D53 -2.69144 0.00078 0.00399 0.04020 0.04365 -2.64779 - D54 3.13980 0.00134 0.00308 0.03787 0.04084 -3.10255 - D55 0.27879 -0.00222 -0.00278 -0.01617 -0.01968 0.25911 - D56 -0.17316 -0.00165 -0.00368 -0.01850 -0.02249 -0.19564 - D57 -1.67375 -0.00102 -0.00471 -0.01941 -0.02403 -1.69778 - D58 1.92059 0.00014 -0.00262 0.00299 0.00027 1.92086 - D59 0.42541 0.00062 0.00092 0.00427 0.00502 0.43043 - D60 2.31249 0.00061 -0.00069 0.00494 0.00379 2.31628 - D61 -3.09646 -0.00047 -0.00175 -0.01465 -0.01646 -3.11292 - D62 -1.20939 -0.00048 -0.00336 -0.01398 -0.01769 -1.22708 - D63 2.66034 -0.00006 0.00074 -0.00626 -0.00376 2.65658 - D64 -0.76449 0.00124 0.00809 0.03778 0.04710 -0.71739 - D65 -0.47702 -0.00000 0.00014 -0.00270 -0.00230 -0.47932 - D66 -2.42238 -0.00138 -0.01024 -0.02998 -0.03858 -2.46096 - D67 2.89546 0.00047 -0.00373 -0.03000 -0.03553 2.85993 - D68 0.95010 -0.00090 -0.01411 -0.05728 -0.07180 0.87829 - D69 -2.41937 0.00034 0.00721 0.04301 0.05098 -2.36839 - D70 -1.98191 0.00030 0.00508 0.04197 0.04773 -1.93419 - D71 0.59629 0.00098 0.00740 0.04597 0.05415 0.65044 - D72 -0.98374 0.00345 0.01569 0.06577 0.08146 -0.90228 - D73 -0.54629 0.00340 0.01356 0.06473 0.07821 -0.46808 - D74 2.03192 0.00409 0.01588 0.06873 0.08464 2.11655 - D75 0.06196 -0.00005 -0.00046 0.00790 0.00729 0.06926 - D76 -0.00383 -0.00031 -0.00070 -0.00455 -0.00515 -0.00897 - D77 -1.85868 0.00164 0.00056 0.01530 0.01496 -1.84372 - D78 -3.11344 0.00075 -0.00644 -0.01232 -0.01966 -3.13310 - D79 -0.31648 -0.00116 -0.01556 -0.05549 -0.07236 -0.38884 - D80 0.32141 -0.00052 -0.00247 -0.00762 -0.00987 0.31154 - D81 2.84974 -0.00163 -0.01100 -0.03989 -0.05010 2.79965 - D82 0.80486 0.00067 -0.00079 0.04738 0.04656 0.85142 - D83 1.39002 -0.00362 -0.01101 -0.04681 -0.05810 1.33192 - D84 -2.14624 -0.00062 0.00631 0.01893 0.02645 -2.11979 - D85 -0.10163 -0.00402 -0.01983 -0.07090 -0.09021 -0.19184 - D86 1.70176 0.00560 0.01279 0.09658 0.10852 1.81028 - D87 0.58858 0.00086 -0.00568 0.00927 0.00349 0.59206 - D88 -2.61760 -0.00090 -0.00356 -0.00515 -0.00906 -2.62666 - D89 -2.10305 0.00022 -0.00178 -0.00700 -0.00843 -2.11148 - D90 1.96935 0.00139 0.00525 0.02890 0.03401 2.00336 - D91 3.03380 0.00028 0.00479 0.01763 0.02217 3.05597 - D92 1.52439 0.00138 0.00408 0.02359 0.02807 1.55245 - Item Value Threshold Converged? - Maximum Force 0.030291 0.000450 NO - RMS Force 0.005958 0.000300 NO - Maximum Displacement 0.464750 0.001800 NO - RMS Displacement 0.110805 0.001200 NO - Predicted change in Energy=-2.056911D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:00:23 2024, MaxMem= 13421772800 cpu: 2.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.064887 3.093773 0.052733 - 2 1 0 -0.097081 3.169022 0.012323 - 3 1 0 -1.294319 2.176064 -0.094924 - 4 8 0 -1.244760 -0.014365 0.143536 - 5 1 0 -0.274569 0.020698 0.033154 - 6 1 0 -1.359379 -0.970185 0.240303 - 7 8 0 1.386048 1.197159 -0.596200 - 8 1 0 2.352478 1.260035 -0.604743 - 9 1 0 1.157450 0.291655 -0.855591 - 10 8 0 2.524023 -4.035516 0.191129 - 11 1 0 3.487133 -3.897345 0.227793 - 12 1 0 2.300627 -4.262013 1.110547 - 13 8 0 -2.747274 -3.096933 -0.307584 - 14 1 0 -1.823203 -2.811027 -0.203854 - 15 1 0 -2.982030 -3.489268 0.548267 - 16 8 0 0.099410 -2.518739 -0.198338 - 17 1 0 1.058665 -2.641439 -0.069121 - 18 1 0 -0.024227 -3.265309 -0.821927 - 19 8 0 1.919971 3.830717 -0.048914 - 20 1 0 2.792173 3.426031 -0.174679 - 21 1 0 1.753939 4.346389 -0.855845 - 22 8 0 -3.527032 1.298887 0.754279 - 23 1 0 -2.604521 0.991888 0.604334 - 24 1 0 -3.787845 1.742726 -0.067496 - 25 8 0 -2.293855 6.430602 -0.742684 - 26 1 0 -1.345700 6.432010 -0.523258 - 27 1 0 -2.290735 7.276464 -1.213677 - 28 8 0 -3.399979 4.444545 -0.295280 - 29 1 0 -2.442225 4.241593 -0.250482 - 30 1 0 -3.779476 3.895518 0.409814 - 31 8 0 1.851286 6.667982 0.322724 - 32 1 0 2.267470 5.783330 0.324238 - 33 1 0 2.568192 7.296540 0.138408 - 34 8 0 -0.006141 -5.599737 -0.117141 - 35 1 0 0.900217 -5.255347 -0.036034 - 36 1 0 -0.067301 -5.938421 -1.025006 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.971567 0.000000 - 3 H 0.957409 1.559117 0.000000 - 4 O 3.114662 3.386494 2.203928 0.000000 - 5 H 3.173133 3.153392 2.387864 0.977079 0.000000 - 6 H 4.078929 4.333406 3.164726 0.967519 1.483770 - 7 O 3.166282 2.541302 2.897222 2.989340 2.130211 - 8 H 3.933605 3.166282 3.794489 3.888977 2.973928 - 9 H 3.689945 3.256741 3.184459 2.619641 1.707034 - 10 O 7.982869 7.668607 7.296937 5.511411 4.930512 - 11 H 8.344295 7.926321 7.736454 6.121719 5.435011 - 12 H 8.158017 7.885137 7.471655 5.616707 5.112145 - 13 O 6.425347 6.810877 5.473645 3.458797 3.993744 - 14 H 5.958820 6.227938 5.016239 2.876907 3.236218 - 15 H 6.874403 7.276194 5.946263 3.906003 4.462684 - 16 O 5.737501 5.695052 4.898403 2.862789 2.577245 - 17 H 6.116942 5.924850 5.361486 3.500358 2.979085 - 18 H 6.502763 6.488598 5.634732 3.604228 3.404656 - 19 O 3.076165 2.123697 3.615474 4.983695 4.397611 - 20 H 3.878018 2.906684 4.274131 5.313607 4.587417 - 21 H 3.215640 2.359276 3.818532 5.385827 4.859708 - 22 O 3.126650 3.976490 2.544719 2.703036 3.568235 - 23 H 2.663204 3.373076 1.899438 1.753234 2.588075 - 24 H 3.042085 3.957578 2.531048 3.098255 3.913900 - 25 O 3.643827 4.004216 4.418117 6.589657 6.765080 - 26 H 3.399183 3.534541 4.277755 6.481555 6.523943 - 27 H 4.538877 4.815212 5.315876 7.489478 7.633194 - 28 O 2.719991 3.553971 3.101605 4.971861 5.426460 - 29 H 1.818376 2.592137 2.368185 4.438733 4.753434 - 30 H 2.852946 3.774365 3.063869 4.667213 5.238366 - 31 O 4.620815 4.016865 5.499690 7.366911 6.984948 - 32 H 4.290925 3.538785 5.086689 6.780979 6.305126 - 33 H 5.556065 4.914874 6.418155 8.245482 7.812186 - 34 O 8.759390 8.770187 7.881813 5.726998 5.628848 - 35 H 8.577722 8.483333 7.748891 5.665780 5.405697 - 36 H 9.150804 9.166376 8.259266 6.151937 6.055886 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.596455 0.000000 - 8 H 4.412014 0.968511 0.000000 - 9 H 3.021201 0.969267 1.558453 0.000000 - 10 O 4.947675 5.412557 5.357770 4.656990 0.000000 - 11 H 5.661899 5.572028 5.345945 4.914149 0.973661 - 12 H 4.998910 5.792409 5.782553 5.090034 0.972901 - 13 O 2.597978 5.967150 6.714085 5.199010 5.377381 - 14 H 1.949643 5.149639 5.845559 4.351516 4.533625 - 15 H 3.012244 6.507881 7.234797 5.779402 5.544597 - 16 O 2.172209 3.952421 4.418214 3.074044 2.886355 - 17 H 2.955634 3.888423 4.145159 3.038312 2.039230 - 18 H 2.859818 4.685451 5.116115 3.748265 2.848347 - 19 O 5.821206 2.742302 2.665411 3.709060 7.893043 - 20 H 6.060884 2.668845 2.251627 3.600038 7.475320 - 21 H 6.257815 3.181259 3.153868 4.098373 8.482071 - 22 O 3.179871 5.096322 6.034657 5.054757 8.086301 - 23 H 2.352153 4.172296 5.109365 4.095623 7.193573 - 24 H 3.654049 5.229373 6.182652 5.213698 8.561230 - 25 O 7.524038 6.399380 6.952855 7.043502 11.559567 - 26 H 7.441485 5.905203 6.358654 6.639289 11.182764 - 27 H 8.425480 7.131477 7.624149 7.797805 12.374016 - 28 O 5.811213 5.791556 6.582373 6.191171 10.355763 - 29 H 5.345658 4.903445 5.657240 5.378274 9.662773 - 30 H 5.436973 5.914038 6.750997 6.241981 10.133274 - 31 O 8.285938 5.566935 5.509744 6.521302 10.725426 - 32 H 7.666227 4.759944 4.618488 5.725612 9.823099 - 33 H 9.152865 6.256162 6.085902 7.214336 11.332265 - 34 O 4.836504 6.954530 7.270304 6.050434 2.990577 - 35 H 4.852293 6.494971 6.699454 5.613116 2.043608 - 36 H 5.287139 7.294697 7.605900 6.351579 3.437294 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.523166 0.000000 - 13 O 6.308337 5.371202 0.000000 - 14 H 5.437469 4.564973 0.972836 0.000000 - 15 H 6.489938 5.368403 0.970319 1.539018 0.000000 - 16 O 3.682228 3.097990 2.906863 1.944712 3.315813 - 17 H 2.750075 2.358039 3.840509 2.889995 4.174589 - 18 H 3.719009 3.183209 2.776308 1.955684 3.267444 - 19 O 7.890216 8.184225 8.357177 7.625491 8.829973 - 20 H 7.367278 7.810214 8.558749 7.759087 9.037999 - 21 H 8.493373 8.847042 8.715764 8.028053 9.262745 - 22 O 8.745085 8.063011 4.588987 4.551093 4.823473 - 23 H 7.820142 7.205567 4.191709 3.965575 4.497379 - 24 H 9.209935 8.632159 4.956080 4.961359 5.329378 - 25 O 11.875526 11.784555 9.548236 9.269280 10.027161 - 26 H 11.428732 11.416091 9.633881 9.260872 10.112245 - 27 H 12.661579 12.634045 10.422897 10.148685 10.930843 - 28 O 10.830191 10.501305 7.569680 7.425490 7.989470 - 29 H 10.081088 9.831499 7.345085 7.079888 7.790738 - 30 H 10.656709 10.198235 7.104539 7.012941 7.429008 - 31 O 10.691639 10.967560 10.811920 10.179920 11.250846 - 32 H 9.757681 10.076125 10.217921 9.532862 10.657791 - 33 H 11.231896 11.602448 11.682353 11.025625 12.136993 - 34 O 3.901293 2.935627 3.716734 3.329585 3.708471 - 35 H 2.933582 2.064584 4.246962 3.663315 4.304914 - 36 H 4.285965 3.602501 3.971272 3.679412 4.119367 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.975665 0.000000 - 18 H 0.980570 1.458967 0.000000 - 19 O 6.606994 6.529247 7.398043 0.000000 - 20 H 6.526241 6.311132 7.288695 0.969703 0.000000 - 21 H 7.092233 7.066264 7.816711 0.971916 1.545631 - 22 O 5.350966 6.101866 5.965397 6.060126 6.732017 - 23 H 4.503335 5.203223 5.178404 5.381144 5.971283 - 24 H 5.769572 6.535256 6.309866 6.077763 6.792763 - 25 O 9.279802 9.695102 9.958322 4.999704 5.934455 - 26 H 9.072476 9.397589 9.791501 4.201944 5.126345 - 27 H 10.133593 10.530588 10.789787 5.564161 6.460751 - 28 O 7.793744 8.375071 8.432966 5.360909 6.276517 - 29 H 7.222515 7.724329 7.907392 4.386137 5.298095 - 30 H 7.520526 8.146705 8.179030 5.718245 6.614274 - 31 O 9.366772 9.351316 10.173399 2.862325 3.412173 - 32 H 8.596390 8.520133 9.404437 2.018092 2.465987 - 33 H 10.126598 10.054112 10.917671 3.530894 3.889606 - 34 O 3.083875 3.144462 2.438566 9.625385 9.449781 - 35 H 2.855986 2.618914 2.330767 9.143119 8.886227 - 36 H 3.522129 3.612700 2.681160 10.016888 9.828153 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.306221 0.000000 - 23 H 5.690428 0.983748 0.000000 - 24 H 6.173485 0.969706 1.554146 0.000000 - 25 O 4.554271 5.485993 5.611647 4.966292 0.000000 - 26 H 3.750758 5.721823 5.696580 5.306710 0.973215 - 27 H 5.007272 6.413479 6.549773 5.846137 0.968157 - 28 O 5.185242 3.318566 3.655530 2.739005 2.316917 - 29 H 4.240901 3.293307 3.364169 2.844031 2.248563 - 30 H 5.694195 2.631517 3.138380 2.205087 3.156259 - 31 O 2.605436 7.611816 7.221604 7.497347 4.286448 - 32 H 1.929018 7.339715 6.839054 7.290183 4.728950 - 33 H 3.217909 8.573383 8.168396 8.443130 5.016540 - 34 O 10.127635 7.794040 7.121911 8.259269 12.261892 - 35 H 9.674412 7.948780 7.191745 8.423298 12.135190 - 36 H 10.446188 8.216703 7.557870 8.588323 12.570997 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.443216 0.000000 - 28 O 2.867412 3.177049 0.000000 - 29 H 2.464690 3.187654 0.980045 0.000000 - 30 H 3.636987 4.035203 0.970879 1.531012 0.000000 - 31 O 3.315432 4.459498 5.735974 4.964894 6.276912 - 32 H 3.767497 5.037050 5.856290 4.988836 6.335354 - 33 H 4.062483 5.043581 6.628803 5.881175 7.206491 - 34 O 12.112897 13.123198 10.603653 10.139234 10.231110 - 35 H 11.911164 12.985195 10.613519 10.070242 10.287694 - 36 H 12.446429 13.401956 10.929099 10.482024 10.608737 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.977661 0.000000 - 33 H 0.971088 1.553954 0.000000 - 34 O 12.415331 11.616296 13.153192 0.000000 - 35 H 11.966579 11.128861 12.663429 0.972969 0.000000 - 36 H 12.822587 12.027928 13.544871 0.970909 1.542967 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 8.34D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.191142 -0.413205 -0.160198 - 2 1 0 2.182572 0.557503 -0.120236 - 3 1 0 1.298578 -0.721336 -0.002032 - 4 8 0 -0.890498 -0.862209 -0.215107 - 5 1 0 -0.938497 0.107427 -0.104711 - 6 1 0 -1.833818 -1.059407 -0.300857 - 7 8 0 0.096598 1.864240 0.511716 - 8 1 0 0.075453 2.832485 0.519955 - 9 1 0 -0.782588 1.558062 0.781467 - 10 8 0 -5.223854 2.543326 -0.214508 - 11 1 0 -5.170227 3.514773 -0.252345 - 12 1 0 -5.440727 2.300594 -1.131341 - 13 8 0 -3.825602 -2.626336 0.270995 - 14 1 0 -3.622196 -1.680996 0.164369 - 15 1 0 -4.205956 -2.894742 -0.580362 - 16 8 0 -3.497962 0.259726 0.156316 - 17 1 0 -3.704940 1.204638 0.028949 - 18 1 0 -4.223721 0.072113 0.788449 - 19 8 0 2.667371 2.624407 -0.065775 - 20 1 0 2.189994 3.458266 0.065048 - 21 1 0 3.204806 2.504214 0.735061 - 22 8 0 0.608729 -3.022236 -0.842008 - 23 1 0 0.224577 -2.129766 -0.688115 - 24 1 0 1.083005 -3.243078 -0.025540 - 25 8 0 5.631019 -1.347478 0.596011 - 26 1 0 5.547592 -0.402903 0.377000 - 27 1 0 6.478810 -1.270690 1.057186 - 28 8 0 3.743418 -2.622053 0.171134 - 29 1 0 3.457602 -1.685553 0.129108 - 30 1 0 3.221282 -3.048169 -0.527726 - 31 8 0 5.495401 2.802020 -0.470252 - 32 1 0 4.578008 3.139852 -0.461346 - 33 1 0 6.061456 3.570878 -0.292907 - 34 8 0 -6.558905 -0.112876 0.110732 - 35 1 0 -6.295439 0.819907 0.026043 - 36 1 0 -6.880478 -0.202685 1.022428 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5285062 0.1484954 0.1178827 - Leave Link 202 at Mon Mar 18 18:00:23 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 819.6228232355 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3219 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.16D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 166 - GePol: Fraction of low-weight points (<1% of avg) = 5.16% - GePol: Cavity surface area = 412.077 Ang**2 - GePol: Cavity volume = 371.635 Ang**3 - Leave Link 301 at Mon Mar 18 18:00:23 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.88D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 270 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:00:24 2024, MaxMem= 13421772800 cpu: 10.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:00:24 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999996 -0.000652 -0.000049 0.002758 Ang= -0.32 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.375570219549 - Leave Link 401 at Mon Mar 18 18:00:25 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 31085883. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 349. - Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1481 1140. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 613. - Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2530 1241. - E= -917.140010318128 - DIIS: error= 2.34D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.140010318128 IErMin= 1 ErrMin= 2.34D-03 - ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-03 BMatP= 5.96D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.504 Goal= None Shift= 0.000 - GapD= 0.504 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.87D-04 MaxDP=1.39D-02 OVMax= 1.58D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.83D-04 CP: 9.97D-01 - E= -917.148249757367 Delta-E= -0.008239439239 Rises=F Damp=F - DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.148249757367 IErMin= 2 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 5.96D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: 0.137D+00 0.863D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.135D+00 0.865D+00 - Gap= 0.247 Goal= None Shift= 0.000 - RMSDP=1.44D-04 MaxDP=8.55D-03 DE=-8.24D-03 OVMax= 9.60D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.43D-04 CP: 9.97D-01 9.70D-01 - E= -917.148033697827 Delta-E= 0.000216059540 Rises=F Damp=F - DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.148249757367 IErMin= 2 ErrMin= 1.10D-03 - ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 8.07D-04 - IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 - Coeff-Com: -0.308D-01 0.559D+00 0.471D+00 - Coeff-En: 0.000D+00 0.564D+00 0.436D+00 - Coeff: -0.636D-02 0.563D+00 0.443D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=7.66D-05 MaxDP=4.65D-03 DE= 2.16D-04 OVMax= 4.91D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.76D-05 CP: 9.97D-01 1.03D+00 5.40D-01 - E= -917.148881820871 Delta-E= -0.000848123044 Rises=F Damp=F - DIIS: error= 4.79D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.148881820871 IErMin= 4 ErrMin= 4.79D-05 - ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 8.07D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D-01 0.115D+00 0.891D-01 0.808D+00 - Coeff: -0.125D-01 0.115D+00 0.891D-01 0.808D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=6.16D-06 MaxDP=1.74D-04 DE=-8.48D-04 OVMax= 1.91D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.34D-06 CP: 9.97D-01 1.03D+00 5.40D-01 1.03D+00 - E= -917.148883408889 Delta-E= -0.000001588018 Rises=F Damp=F - DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.148883408889 IErMin= 5 ErrMin= 1.70D-05 - ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.93D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.388D-02 0.292D-01 0.213D-01 0.302D+00 0.651D+00 - Coeff: -0.388D-02 0.292D-01 0.213D-01 0.302D+00 0.651D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=1.74D-06 MaxDP=1.08D-04 DE=-1.59D-06 OVMax= 8.61D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.55D-06 CP: 9.97D-01 1.03D+00 5.41D-01 1.05D+00 9.29D-01 - E= -917.148883518753 Delta-E= -0.000000109865 Rises=F Damp=F - DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.148883518753 IErMin= 6 ErrMin= 1.03D-05 - ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 2.34D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.298D-03-0.643D-02-0.580D-02 0.112D-01 0.395D+00 0.606D+00 - Coeff: 0.298D-03-0.643D-02-0.580D-02 0.112D-01 0.395D+00 0.606D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=7.42D-07 MaxDP=4.32D-05 DE=-1.10D-07 OVMax= 4.37D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.52D-07 CP: 9.97D-01 1.03D+00 5.41D-01 1.06D+00 9.71D-01 - CP: 6.16D-01 - E= -917.148883584305 Delta-E= -0.000000065551 Rises=F Damp=F - DIIS: error= 4.92D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.148883584305 IErMin= 7 ErrMin= 4.92D-07 - ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 9.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.133D-03-0.222D-02-0.186D-02-0.147D-02 0.100D+00 0.171D+00 - Coeff-Com: 0.734D+00 - Coeff: 0.133D-03-0.222D-02-0.186D-02-0.147D-02 0.100D+00 0.171D+00 - Coeff: 0.734D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=7.38D-08 MaxDP=3.80D-06 DE=-6.56D-08 OVMax= 2.85D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.34D-08 CP: 9.97D-01 1.03D+00 5.41D-01 1.06D+00 9.75D-01 - CP: 6.28D-01 9.34D-01 - E= -917.148883584479 Delta-E= -0.000000000174 Rises=F Damp=F - DIIS: error= 5.56D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.148883584479 IErMin= 7 ErrMin= 4.92D-07 - ErrMax= 5.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 3.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.523D-04-0.776D-03-0.606D-03-0.177D-02 0.266D-01 0.513D-01 - Coeff-Com: 0.415D+00 0.510D+00 - Coeff: 0.523D-04-0.776D-03-0.606D-03-0.177D-02 0.266D-01 0.513D-01 - Coeff: 0.415D+00 0.510D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=2.89D-08 MaxDP=2.03D-06 DE=-1.74D-10 OVMax= 1.49D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.02D-08 CP: 9.97D-01 1.03D+00 5.41D-01 1.06D+00 9.76D-01 - CP: 6.29D-01 9.62D-01 7.13D-01 - E= -917.148883584561 Delta-E= -0.000000000082 Rises=F Damp=F - DIIS: error= 9.16D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.148883584561 IErMin= 9 ErrMin= 9.16D-08 - ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 1.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.589D-06 0.267D-04 0.410D-04-0.448D-03-0.423D-02-0.505D-02 - Coeff-Com: 0.443D-01 0.185D+00 0.781D+00 - Coeff: 0.589D-06 0.267D-04 0.410D-04-0.448D-03-0.423D-02-0.505D-02 - Coeff: 0.443D-01 0.185D+00 0.781D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=6.73D-09 MaxDP=3.58D-07 DE=-8.22D-11 OVMax= 2.95D-07 - - Error on total polarization charges = 0.01877 - SCF Done: E(RB3LYP) = -917.148883585 A.U. after 9 cycles - NFock= 9 Conv=0.67D-08 -V/T= 2.0090 - KE= 9.089524952683D+02 PE=-3.803086572149D+03 EE= 1.157362370060D+03 - Leave Link 502 at Mon Mar 18 18:00:38 2024, MaxMem= 13421772800 cpu: 350.5 elap: 13.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 263 - Leave Link 701 at Mon Mar 18 18:00:40 2024, MaxMem= 13421772800 cpu: 36.1 elap: 1.3 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:00:40 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:00:42 2024, MaxMem= 13421772800 cpu: 56.4 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.07883898D+00 8.11576630D+00 1.15732823D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003144509 0.016582746 0.002753723 - 2 1 0.005526407 -0.005470788 -0.000022786 - 3 1 0.004015365 -0.010182001 -0.002933965 - 4 8 0.017258078 -0.001754866 -0.002550872 - 5 1 -0.009373540 0.008316010 0.006405836 - 6 1 -0.008299420 -0.002460320 0.000755661 - 7 8 -0.008774807 -0.001478248 0.000860104 - 8 1 0.000051515 -0.005580626 -0.000485549 - 9 1 0.012181342 -0.001807310 -0.007957805 - 10 8 -0.001057849 0.000818617 0.006728499 - 11 1 -0.001080047 -0.000282596 -0.004636799 - 12 1 0.001440798 0.001485287 0.002113316 - 13 8 -0.000266715 0.002565774 -0.000037406 - 14 1 -0.002869978 -0.005132515 0.002141075 - 15 1 -0.000009739 -0.000256071 -0.000344029 - 16 8 0.006022611 -0.009888551 -0.014704356 - 17 1 0.005303210 0.005968624 0.010395804 - 18 1 -0.008297459 0.003607257 0.002519208 - 19 8 0.000203871 0.010554121 0.001283203 - 20 1 -0.000595638 0.000251618 -0.000559563 - 21 1 0.000255750 -0.004488610 -0.003581151 - 22 8 0.000753118 0.002116054 0.001241799 - 23 1 -0.010460554 -0.003557768 0.002126719 - 24 1 -0.000545396 -0.001008442 -0.000923704 - 25 8 0.024211976 0.026538948 -0.007260533 - 26 1 0.002582957 -0.009947779 0.007526347 - 27 1 -0.011457778 0.006948488 -0.006572077 - 28 8 -0.015669790 -0.019124435 0.006523992 - 29 1 -0.004701580 -0.000425099 -0.000167940 - 30 1 0.000313679 -0.002080175 0.000471395 - 31 8 0.002862420 0.000396934 -0.001851186 - 32 1 -0.002951123 0.002433511 0.004730257 - 33 1 -0.000793035 -0.000437971 0.000511542 - 34 8 -0.000392719 0.001792695 -0.001936068 - 35 1 0.001202686 -0.003645476 -0.003581769 - 36 1 0.000266873 -0.001367036 0.001019078 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.026538948 RMS 0.006737324 - Leave Link 716 at Mon Mar 18 18:00:42 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.022965296 RMS 0.003024880 - Search for a local minimum. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .30249D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 9 10 - DE= -2.33D-02 DEPred=-2.06D-02 R= 1.13D+00 - TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 2.4000D+00 1.8215D+00 - Trust test= 1.13D+00 RLast= 6.07D-01 DXMaxT set to 1.82D+00 - ITU= 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00229 0.00231 0.00378 0.00408 0.00432 - Eigenvalues --- 0.00491 0.00551 0.00557 0.00569 0.00593 - Eigenvalues --- 0.00738 0.00802 0.00878 0.00882 0.00970 - Eigenvalues --- 0.01010 0.01207 0.01260 0.01310 0.01423 - Eigenvalues --- 0.01425 0.01426 0.01475 0.01501 0.01542 - Eigenvalues --- 0.01592 0.01662 0.01967 0.02093 0.03025 - Eigenvalues --- 0.03185 0.04003 0.04269 0.04408 0.04984 - Eigenvalues --- 0.05344 0.05639 0.05877 0.06259 0.06451 - Eigenvalues --- 0.06590 0.06915 0.07157 0.07282 0.07896 - Eigenvalues --- 0.08474 0.08665 0.09018 0.09522 0.10159 - Eigenvalues --- 0.10565 0.10957 0.11493 0.11534 0.12001 - Eigenvalues --- 0.12670 0.13269 0.13713 0.13973 0.14104 - Eigenvalues --- 0.15125 0.15276 0.15489 0.15799 0.15971 - Eigenvalues --- 0.16000 0.16014 0.16297 0.16358 0.17232 - Eigenvalues --- 0.17602 0.18224 0.18721 0.20388 0.22954 - Eigenvalues --- 0.26546 0.36366 0.40815 0.43718 0.45741 - Eigenvalues --- 0.49156 0.49223 0.50122 0.50752 0.50944 - Eigenvalues --- 0.51466 0.52167 0.52967 0.53357 0.53366 - Eigenvalues --- 0.53374 0.53376 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53378 0.53385 0.54510 0.59957 - Eigenvalues --- 0.65369 1.15535 - RFO step: Lambda=-1.76040205D-02 EMin= 2.29373082D-03 - Quartic linear search produced a step of 1.05107. - Iteration 1 RMS(Cart)= 0.01910448 RMS(Int)= 0.07098436 - Iteration 2 RMS(Cart)= 0.00314039 RMS(Int)= 0.06975946 - Iteration 3 RMS(Cart)= 0.00298178 RMS(Int)= 0.06859311 - Iteration 4 RMS(Cart)= 0.00283696 RMS(Int)= 0.06748035 - Iteration 5 RMS(Cart)= 0.00270430 RMS(Int)= 0.06641677 - Iteration 6 RMS(Cart)= 0.00258241 RMS(Int)= 0.06539847 - Iteration 7 RMS(Cart)= 0.00247009 RMS(Int)= 0.06442199 - Iteration 8 RMS(Cart)= 0.00236017 RMS(Int)= 0.06348682 - Iteration 9 RMS(Cart)= 0.00225613 RMS(Int)= 0.06259094 - Iteration 10 RMS(Cart)= 0.00215993 RMS(Int)= 0.06173147 - Iteration 11 RMS(Cart)= 0.00207028 RMS(Int)= 0.06090600 - Iteration 12 RMS(Cart)= 0.00197738 RMS(Int)= 0.06011674 - Iteration 13 RMS(Cart)= 0.00188471 RMS(Int)= 0.05936392 - Iteration 14 RMS(Cart)= 0.00179819 RMS(Int)= 0.05864516 - Iteration 15 RMS(Cart)= 0.00171810 RMS(Int)= 0.05795794 - Iteration 16 RMS(Cart)= 0.00164378 RMS(Int)= 0.05730002 - Iteration 17 RMS(Cart)= 0.00157466 RMS(Int)= 0.05666936 - Iteration 18 RMS(Cart)= 0.00151025 RMS(Int)= 0.05606412 - Iteration 19 RMS(Cart)= 0.00145012 RMS(Int)= 0.05548262 - Iteration 20 RMS(Cart)= 0.00139386 RMS(Int)= 0.05492334 - Iteration 21 RMS(Cart)= 0.00134115 RMS(Int)= 0.05438490 - Iteration 22 RMS(Cart)= 0.00129167 RMS(Int)= 0.05386604 - Iteration 23 RMS(Cart)= 0.00124515 RMS(Int)= 0.05336558 - Iteration 24 RMS(Cart)= 0.00120135 RMS(Int)= 0.05288246 - Iteration 25 RMS(Cart)= 0.00116005 RMS(Int)= 0.05241570 - Iteration 26 RMS(Cart)= 0.00112106 RMS(Int)= 0.05196439 - Iteration 27 RMS(Cart)= 0.00108420 RMS(Int)= 0.05152771 - Iteration 28 RMS(Cart)= 0.00104931 RMS(Int)= 0.05110486 - Iteration 29 RMS(Cart)= 0.00101624 RMS(Int)= 0.05069515 - Iteration 30 RMS(Cart)= 0.00098486 RMS(Int)= 0.05029789 - Iteration 31 RMS(Cart)= 0.00095506 RMS(Int)= 0.04991248 - Iteration 32 RMS(Cart)= 0.00092673 RMS(Int)= 0.04953833 - Iteration 33 RMS(Cart)= 0.00089976 RMS(Int)= 0.04917491 - Iteration 34 RMS(Cart)= 0.00087311 RMS(Int)= 0.04882215 - Iteration 35 RMS(Cart)= 0.00084605 RMS(Int)= 0.04848032 - Iteration 36 RMS(Cart)= 0.00082032 RMS(Int)= 0.04814888 - Iteration 37 RMS(Cart)= 0.00079581 RMS(Int)= 0.04782734 - Iteration 38 RMS(Cart)= 0.00077246 RMS(Int)= 0.04751524 - Iteration 39 RMS(Cart)= 0.00075019 RMS(Int)= 0.04721213 - Iteration 40 RMS(Cart)= 0.00072893 RMS(Int)= 0.04691761 - Iteration 41 RMS(Cart)= 0.00070862 RMS(Int)= 0.04663129 - Iteration 42 RMS(Cart)= 0.00068920 RMS(Int)= 0.04635282 - Iteration 43 RMS(Cart)= 0.00067061 RMS(Int)= 0.04608186 - Iteration 44 RMS(Cart)= 0.00065281 RMS(Int)= 0.04581809 - Iteration 45 RMS(Cart)= 0.00063575 RMS(Int)= 0.04556121 - Iteration 46 RMS(Cart)= 0.00061940 RMS(Int)= 0.04531094 - Iteration 47 RMS(Cart)= 0.00060370 RMS(Int)= 0.04506701 - Iteration 48 RMS(Cart)= 0.00058862 RMS(Int)= 0.04482917 - Iteration 49 RMS(Cart)= 0.00057413 RMS(Int)= 0.04459718 - Iteration 50 RMS(Cart)= 0.00056020 RMS(Int)= 0.04437082 - Iteration 51 RMS(Cart)= 0.00054680 RMS(Int)= 0.04414987 - Iteration 52 RMS(Cart)= 0.00053391 RMS(Int)= 0.04393414 - Iteration 53 RMS(Cart)= 0.00052147 RMS(Int)= 0.04372343 - Iteration 54 RMS(Cart)= 0.00050950 RMS(Int)= 0.04351755 - Iteration 55 RMS(Cart)= 0.00049795 RMS(Int)= 0.04331634 - Iteration 56 RMS(Cart)= 0.00048681 RMS(Int)= 0.04311964 - Iteration 57 RMS(Cart)= 0.00047606 RMS(Int)= 0.04292727 - Iteration 58 RMS(Cart)= 0.00046567 RMS(Int)= 0.04273911 - Iteration 59 RMS(Cart)= 0.00045564 RMS(Int)= 0.04255500 - Iteration 60 RMS(Cart)= 0.00044594 RMS(Int)= 0.04237480 - Iteration 61 RMS(Cart)= 0.00043656 RMS(Int)= 0.04219840 - Iteration 62 RMS(Cart)= 0.00042748 RMS(Int)= 0.04202566 - Iteration 63 RMS(Cart)= 0.00041871 RMS(Int)= 0.04185647 - Iteration 64 RMS(Cart)= 0.00041020 RMS(Int)= 0.04169071 - Iteration 65 RMS(Cart)= 0.00040196 RMS(Int)= 0.04152829 - Iteration 66 RMS(Cart)= 0.00039398 RMS(Int)= 0.04136908 - Iteration 67 RMS(Cart)= 0.00038625 RMS(Int)= 0.04121301 - Iteration 68 RMS(Cart)= 0.00037874 RMS(Int)= 0.04105997 - Iteration 69 RMS(Cart)= 0.00037146 RMS(Int)= 0.04090986 - Iteration 70 RMS(Cart)= 0.00036440 RMS(Int)= 0.04076262 - Iteration 71 RMS(Cart)= 0.00035754 RMS(Int)= 0.04061814 - Iteration 72 RMS(Cart)= 0.00035088 RMS(Int)= 0.04047635 - Iteration 73 RMS(Cart)= 0.00034441 RMS(Int)= 0.04033718 - Iteration 74 RMS(Cart)= 0.00033812 RMS(Int)= 0.04020055 - Iteration 75 RMS(Cart)= 0.00033201 RMS(Int)= 0.04006639 - Iteration 76 RMS(Cart)= 0.00032607 RMS(Int)= 0.03993463 - Iteration 77 RMS(Cart)= 0.00032029 RMS(Int)= 0.03980520 - Iteration 78 RMS(Cart)= 0.00031466 RMS(Int)= 0.03967805 - Iteration 79 RMS(Cart)= 0.00030919 RMS(Int)= 0.03955311 - Iteration 80 RMS(Cart)= 0.00030386 RMS(Int)= 0.03943032 - Iteration 81 RMS(Cart)= 0.00029867 RMS(Int)= 0.03930963 - Iteration 82 RMS(Cart)= 0.00029362 RMS(Int)= 0.03919099 - Iteration 83 RMS(Cart)= 0.00028869 RMS(Int)= 0.03907433 - Iteration 84 RMS(Cart)= 0.00028389 RMS(Int)= 0.03895961 - Iteration 85 RMS(Cart)= 0.00027922 RMS(Int)= 0.03884678 - Iteration 86 RMS(Cart)= 0.00027465 RMS(Int)= 0.03873579 - Iteration 87 RMS(Cart)= 0.00027020 RMS(Int)= 0.03862660 - Iteration 88 RMS(Cart)= 0.00026587 RMS(Int)= 0.03851917 - Iteration 89 RMS(Cart)= 0.00026163 RMS(Int)= 0.03841345 - Iteration 90 RMS(Cart)= 0.00025750 RMS(Int)= 0.03830939 - Iteration 91 RMS(Cart)= 0.00025346 RMS(Int)= 0.03820697 - Iteration 92 RMS(Cart)= 0.00024953 RMS(Int)= 0.03810614 - Iteration 93 RMS(Cart)= 0.00024568 RMS(Int)= 0.03800686 - Iteration 94 RMS(Cart)= 0.00024192 RMS(Int)= 0.03790910 - Iteration 95 RMS(Cart)= 0.00023825 RMS(Int)= 0.03781282 - Iteration 96 RMS(Cart)= 0.00023466 RMS(Int)= 0.03771799 - Iteration 97 RMS(Cart)= 0.00023116 RMS(Int)= 0.03762458 - Iteration 98 RMS(Cart)= 0.00022773 RMS(Int)= 0.03753255 - Iteration 99 RMS(Cart)= 0.00022438 RMS(Int)= 0.03744188 - Iteration100 RMS(Cart)= 0.00022111 RMS(Int)= 0.03735253 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01825851 RMS(Int)= 0.06766018 - Iteration 2 RMS(Cart)= 0.00275607 RMS(Int)= 0.06657012 - Iteration 3 RMS(Cart)= 0.00262984 RMS(Int)= 0.06552728 - Iteration 4 RMS(Cart)= 0.00251366 RMS(Int)= 0.06452800 - Iteration 5 RMS(Cart)= 0.00239977 RMS(Int)= 0.06357182 - Iteration 6 RMS(Cart)= 0.00229238 RMS(Int)= 0.06265644 - Iteration 7 RMS(Cart)= 0.00219158 RMS(Int)= 0.06177956 - Iteration 8 RMS(Cart)= 0.00208880 RMS(Int)= 0.06094287 - Iteration 9 RMS(Cart)= 0.00198942 RMS(Int)= 0.06014531 - Iteration 10 RMS(Cart)= 0.00189478 RMS(Int)= 0.05938515 - Iteration 11 RMS(Cart)= 0.00180741 RMS(Int)= 0.05865953 - Iteration 12 RMS(Cart)= 0.00172656 RMS(Int)= 0.05796590 - Iteration 13 RMS(Cart)= 0.00165155 RMS(Int)= 0.05730195 - Iteration 14 RMS(Cart)= 0.00158182 RMS(Int)= 0.05666561 - Iteration 15 RMS(Cart)= 0.00151685 RMS(Int)= 0.05605503 - Iteration 16 RMS(Cart)= 0.00145621 RMS(Int)= 0.05546849 - Iteration 17 RMS(Cart)= 0.00139950 RMS(Int)= 0.05490445 - Iteration 18 RMS(Cart)= 0.00134636 RMS(Int)= 0.05436150 - Iteration 19 RMS(Cart)= 0.00129650 RMS(Int)= 0.05383836 - Iteration 20 RMS(Cart)= 0.00124964 RMS(Int)= 0.05333385 - Iteration 21 RMS(Cart)= 0.00120552 RMS(Int)= 0.05284687 - Iteration 22 RMS(Cart)= 0.00116393 RMS(Int)= 0.05237645 - Iteration 23 RMS(Cart)= 0.00112467 RMS(Int)= 0.05192165 - Iteration 24 RMS(Cart)= 0.00108756 RMS(Int)= 0.05148163 - Iteration 25 RMS(Cart)= 0.00105244 RMS(Int)= 0.05105561 - Iteration 26 RMS(Cart)= 0.00101917 RMS(Int)= 0.05064286 - Iteration 27 RMS(Cart)= 0.00098759 RMS(Int)= 0.05024269 - Iteration 28 RMS(Cart)= 0.00095762 RMS(Int)= 0.04985450 - Iteration 29 RMS(Cart)= 0.00092736 RMS(Int)= 0.04947849 - Iteration 30 RMS(Cart)= 0.00089758 RMS(Int)= 0.04911456 - Iteration 31 RMS(Cart)= 0.00086931 RMS(Int)= 0.04876209 - Iteration 32 RMS(Cart)= 0.00084244 RMS(Int)= 0.04842051 - Iteration 33 RMS(Cart)= 0.00081689 RMS(Int)= 0.04808928 - Iteration 34 RMS(Cart)= 0.00079256 RMS(Int)= 0.04776792 - Iteration 35 RMS(Cart)= 0.00076937 RMS(Int)= 0.04745596 - Iteration 36 RMS(Cart)= 0.00074725 RMS(Int)= 0.04715296 - Iteration 37 RMS(Cart)= 0.00072613 RMS(Int)= 0.04685853 - Iteration 38 RMS(Cart)= 0.00070596 RMS(Int)= 0.04657227 - Iteration 39 RMS(Cart)= 0.00068666 RMS(Int)= 0.04629384 - Iteration 40 RMS(Cart)= 0.00066819 RMS(Int)= 0.04602290 - Iteration 41 RMS(Cart)= 0.00065050 RMS(Int)= 0.04575913 - Iteration 42 RMS(Cart)= 0.00063354 RMS(Int)= 0.04550223 - Iteration 43 RMS(Cart)= 0.00061728 RMS(Int)= 0.04525192 - Iteration 44 RMS(Cart)= 0.00060168 RMS(Int)= 0.04500794 - Iteration 45 RMS(Cart)= 0.00058668 RMS(Int)= 0.04477004 - Iteration 46 RMS(Cart)= 0.00057228 RMS(Int)= 0.04453798 - Iteration 47 RMS(Cart)= 0.00055842 RMS(Int)= 0.04431153 - Iteration 48 RMS(Cart)= 0.00054510 RMS(Int)= 0.04409049 - Iteration 49 RMS(Cart)= 0.00053226 RMS(Int)= 0.04387465 - Iteration 50 RMS(Cart)= 0.00051990 RMS(Int)= 0.04366382 - Iteration 51 RMS(Cart)= 0.00050799 RMS(Int)= 0.04345783 - Iteration 52 RMS(Cart)= 0.00049650 RMS(Int)= 0.04325649 - Iteration 53 RMS(Cart)= 0.00048541 RMS(Int)= 0.04305965 - Iteration 54 RMS(Cart)= 0.00047471 RMS(Int)= 0.04286714 - Iteration 55 RMS(Cart)= 0.00046438 RMS(Int)= 0.04267883 - Iteration 56 RMS(Cart)= 0.00045439 RMS(Int)= 0.04249456 - Iteration 57 RMS(Cart)= 0.00044474 RMS(Int)= 0.04231421 - Iteration 58 RMS(Cart)= 0.00043541 RMS(Int)= 0.04213764 - Iteration 59 RMS(Cart)= 0.00042638 RMS(Int)= 0.04196473 - Iteration 60 RMS(Cart)= 0.00041763 RMS(Int)= 0.04179537 - Iteration 61 RMS(Cart)= 0.00040917 RMS(Int)= 0.04162944 - Iteration 62 RMS(Cart)= 0.00040097 RMS(Int)= 0.04146684 - Iteration 63 RMS(Cart)= 0.00039302 RMS(Int)= 0.04130746 - Iteration 64 RMS(Cart)= 0.00038532 RMS(Int)= 0.04115120 - Iteration 65 RMS(Cart)= 0.00037785 RMS(Int)= 0.04099797 - Iteration 66 RMS(Cart)= 0.00037060 RMS(Int)= 0.04084768 - Iteration 67 RMS(Cart)= 0.00036356 RMS(Int)= 0.04070025 - Iteration 68 RMS(Cart)= 0.00035673 RMS(Int)= 0.04055558 - Iteration 69 RMS(Cart)= 0.00035010 RMS(Int)= 0.04041360 - Iteration 70 RMS(Cart)= 0.00034366 RMS(Int)= 0.04027424 - Iteration 71 RMS(Cart)= 0.00033739 RMS(Int)= 0.04013742 - Iteration 72 RMS(Cart)= 0.00033130 RMS(Int)= 0.04000306 - Iteration 73 RMS(Cart)= 0.00032538 RMS(Int)= 0.03987111 - Iteration 74 RMS(Cart)= 0.00031962 RMS(Int)= 0.03974149 - Iteration 75 RMS(Cart)= 0.00031402 RMS(Int)= 0.03961414 - Iteration 76 RMS(Cart)= 0.00030857 RMS(Int)= 0.03948900 - Iteration 77 RMS(Cart)= 0.00030326 RMS(Int)= 0.03936602 - Iteration 78 RMS(Cart)= 0.00029809 RMS(Int)= 0.03924514 - Iteration 79 RMS(Cart)= 0.00029305 RMS(Int)= 0.03912629 - Iteration 80 RMS(Cart)= 0.00028814 RMS(Int)= 0.03900944 - Iteration 81 RMS(Cart)= 0.00028336 RMS(Int)= 0.03889453 - Iteration 82 RMS(Cart)= 0.00027870 RMS(Int)= 0.03878151 - Iteration 83 RMS(Cart)= 0.00027415 RMS(Int)= 0.03867033 - Iteration 84 RMS(Cart)= 0.00026972 RMS(Int)= 0.03856095 - Iteration 85 RMS(Cart)= 0.00026539 RMS(Int)= 0.03845332 - Iteration 86 RMS(Cart)= 0.00026117 RMS(Int)= 0.03834741 - Iteration 87 RMS(Cart)= 0.00025705 RMS(Int)= 0.03824317 - Iteration 88 RMS(Cart)= 0.00025302 RMS(Int)= 0.03814056 - Iteration 89 RMS(Cart)= 0.00024910 RMS(Int)= 0.03803954 - Iteration 90 RMS(Cart)= 0.00024526 RMS(Int)= 0.03794008 - Iteration 91 RMS(Cart)= 0.00024151 RMS(Int)= 0.03784213 - Iteration 92 RMS(Cart)= 0.00023785 RMS(Int)= 0.03774568 - Iteration 93 RMS(Cart)= 0.00023427 RMS(Int)= 0.03765067 - Iteration 94 RMS(Cart)= 0.00023077 RMS(Int)= 0.03755708 - Iteration 95 RMS(Cart)= 0.00022735 RMS(Int)= 0.03746488 - Iteration 96 RMS(Cart)= 0.00022401 RMS(Int)= 0.03737404 - Iteration 97 RMS(Cart)= 0.00022074 RMS(Int)= 0.03728452 - Iteration 98 RMS(Cart)= 0.00021754 RMS(Int)= 0.03719630 - Iteration 99 RMS(Cart)= 0.00021441 RMS(Int)= 0.03710935 - Iteration100 RMS(Cart)= 0.00021134 RMS(Int)= 0.03702364 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01738216 RMS(Int)= 0.06437232 - Iteration 2 RMS(Cart)= 0.00241409 RMS(Int)= 0.06340501 - Iteration 3 RMS(Cart)= 0.00230121 RMS(Int)= 0.06248115 - Iteration 4 RMS(Cart)= 0.00218801 RMS(Int)= 0.06160180 - Iteration 5 RMS(Cart)= 0.00208155 RMS(Int)= 0.06076445 - Iteration 6 RMS(Cart)= 0.00197949 RMS(Int)= 0.05996755 - Iteration 7 RMS(Cart)= 0.00188551 RMS(Int)= 0.05920792 - Iteration 8 RMS(Cart)= 0.00179873 RMS(Int)= 0.05848274 - Iteration 9 RMS(Cart)= 0.00171841 RMS(Int)= 0.05778945 - Iteration 10 RMS(Cart)= 0.00164388 RMS(Int)= 0.05712578 - Iteration 11 RMS(Cart)= 0.00157459 RMS(Int)= 0.05648966 - Iteration 12 RMS(Cart)= 0.00151003 RMS(Int)= 0.05587922 - Iteration 13 RMS(Cart)= 0.00144976 RMS(Int)= 0.05529279 - Iteration 14 RMS(Cart)= 0.00139338 RMS(Int)= 0.05472881 - Iteration 15 RMS(Cart)= 0.00134055 RMS(Int)= 0.05418588 - Iteration 16 RMS(Cart)= 0.00129098 RMS(Int)= 0.05366273 - Iteration 17 RMS(Cart)= 0.00124438 RMS(Int)= 0.05315817 - Iteration 18 RMS(Cart)= 0.00120050 RMS(Int)= 0.05267113 - Iteration 19 RMS(Cart)= 0.00115915 RMS(Int)= 0.05220060 - Iteration 20 RMS(Cart)= 0.00112009 RMS(Int)= 0.05174570 - Iteration 21 RMS(Cart)= 0.00108318 RMS(Int)= 0.05130555 - Iteration 22 RMS(Cart)= 0.00104824 RMS(Int)= 0.05087938 - Iteration 23 RMS(Cart)= 0.00101513 RMS(Int)= 0.05046646 - Iteration 24 RMS(Cart)= 0.00098091 RMS(Int)= 0.05006745 - Iteration 25 RMS(Cart)= 0.00094836 RMS(Int)= 0.04968168 - Iteration 26 RMS(Cart)= 0.00091750 RMS(Int)= 0.04930845 - Iteration 27 RMS(Cart)= 0.00088824 RMS(Int)= 0.04894713 - Iteration 28 RMS(Cart)= 0.00086044 RMS(Int)= 0.04859711 - Iteration 29 RMS(Cart)= 0.00083404 RMS(Int)= 0.04825782 - Iteration 30 RMS(Cart)= 0.00080890 RMS(Int)= 0.04792876 - Iteration 31 RMS(Cart)= 0.00078496 RMS(Int)= 0.04760943 - Iteration 32 RMS(Cart)= 0.00076214 RMS(Int)= 0.04729939 - Iteration 33 RMS(Cart)= 0.00074036 RMS(Int)= 0.04699820 - Iteration 34 RMS(Cart)= 0.00071956 RMS(Int)= 0.04670547 - Iteration 35 RMS(Cart)= 0.00069969 RMS(Int)= 0.04642083 - Iteration 36 RMS(Cart)= 0.00068067 RMS(Int)= 0.04614392 - Iteration 37 RMS(Cart)= 0.00066247 RMS(Int)= 0.04587441 - Iteration 38 RMS(Cart)= 0.00064503 RMS(Int)= 0.04561199 - Iteration 39 RMS(Cart)= 0.00062832 RMS(Int)= 0.04535637 - Iteration 40 RMS(Cart)= 0.00061228 RMS(Int)= 0.04510728 - Iteration 41 RMS(Cart)= 0.00059688 RMS(Int)= 0.04486444 - Iteration 42 RMS(Cart)= 0.00058209 RMS(Int)= 0.04462763 - Iteration 43 RMS(Cart)= 0.00056788 RMS(Int)= 0.04439659 - Iteration 44 RMS(Cart)= 0.00055420 RMS(Int)= 0.04417112 - Iteration 45 RMS(Cart)= 0.00054105 RMS(Int)= 0.04395100 - Iteration 46 RMS(Cart)= 0.00052837 RMS(Int)= 0.04373603 - Iteration 47 RMS(Cart)= 0.00051617 RMS(Int)= 0.04352603 - Iteration 48 RMS(Cart)= 0.00050439 RMS(Int)= 0.04332082 - Iteration 49 RMS(Cart)= 0.00049305 RMS(Int)= 0.04312023 - Iteration 50 RMS(Cart)= 0.00048209 RMS(Int)= 0.04292408 - Iteration 51 RMS(Cart)= 0.00047152 RMS(Int)= 0.04273224 - Iteration 52 RMS(Cart)= 0.00046131 RMS(Int)= 0.04254456 - Iteration 53 RMS(Cart)= 0.00045143 RMS(Int)= 0.04236089 - Iteration 54 RMS(Cart)= 0.00044189 RMS(Int)= 0.04218110 - Iteration 55 RMS(Cart)= 0.00043266 RMS(Int)= 0.04200507 - Iteration 56 RMS(Cart)= 0.00042373 RMS(Int)= 0.04183267 - Iteration 57 RMS(Cart)= 0.00041508 RMS(Int)= 0.04166379 - Iteration 58 RMS(Cart)= 0.00040671 RMS(Int)= 0.04149832 - Iteration 59 RMS(Cart)= 0.00039860 RMS(Int)= 0.04133614 - Iteration 60 RMS(Cart)= 0.00039073 RMS(Int)= 0.04117717 - Iteration 61 RMS(Cart)= 0.00038311 RMS(Int)= 0.04102129 - Iteration 62 RMS(Cart)= 0.00037571 RMS(Int)= 0.04086843 - Iteration 63 RMS(Cart)= 0.00036854 RMS(Int)= 0.04071848 - Iteration 64 RMS(Cart)= 0.00036157 RMS(Int)= 0.04057137 - Iteration 65 RMS(Cart)= 0.00035481 RMS(Int)= 0.04042701 - Iteration 66 RMS(Cart)= 0.00034824 RMS(Int)= 0.04028532 - Iteration 67 RMS(Cart)= 0.00034186 RMS(Int)= 0.04014623 - Iteration 68 RMS(Cart)= 0.00033566 RMS(Int)= 0.04000966 - Iteration 69 RMS(Cart)= 0.00032963 RMS(Int)= 0.03987554 - Iteration 70 RMS(Cart)= 0.00032376 RMS(Int)= 0.03974381 - Iteration 71 RMS(Cart)= 0.00031806 RMS(Int)= 0.03961440 - Iteration 72 RMS(Cart)= 0.00031250 RMS(Int)= 0.03948725 - Iteration 73 RMS(Cart)= 0.00030710 RMS(Int)= 0.03936230 - Iteration 74 RMS(Cart)= 0.00030184 RMS(Int)= 0.03923949 - Iteration 75 RMS(Cart)= 0.00029671 RMS(Int)= 0.03911876 - Iteration 76 RMS(Cart)= 0.00029172 RMS(Int)= 0.03900007 - Iteration 77 RMS(Cart)= 0.00028686 RMS(Int)= 0.03888335 - Iteration 78 RMS(Cart)= 0.00028211 RMS(Int)= 0.03876857 - Iteration 79 RMS(Cart)= 0.00027749 RMS(Int)= 0.03865566 - Iteration 80 RMS(Cart)= 0.00027298 RMS(Int)= 0.03854459 - Iteration 81 RMS(Cart)= 0.00026858 RMS(Int)= 0.03843531 - Iteration 82 RMS(Cart)= 0.00026429 RMS(Int)= 0.03832777 - Iteration 83 RMS(Cart)= 0.00026011 RMS(Int)= 0.03822194 - Iteration 84 RMS(Cart)= 0.00025602 RMS(Int)= 0.03811777 - Iteration 85 RMS(Cart)= 0.00025203 RMS(Int)= 0.03801522 - Iteration 86 RMS(Cart)= 0.00024813 RMS(Int)= 0.03791426 - Iteration 87 RMS(Cart)= 0.00024433 RMS(Int)= 0.03781485 - Iteration 88 RMS(Cart)= 0.00024061 RMS(Int)= 0.03771695 - Iteration 89 RMS(Cart)= 0.00023698 RMS(Int)= 0.03762053 - Iteration 90 RMS(Cart)= 0.00023343 RMS(Int)= 0.03752555 - Iteration 91 RMS(Cart)= 0.00022995 RMS(Int)= 0.03743199 - Iteration 92 RMS(Cart)= 0.00022656 RMS(Int)= 0.03733980 - Iteration 93 RMS(Cart)= 0.00022324 RMS(Int)= 0.03724897 - Iteration 94 RMS(Cart)= 0.00022000 RMS(Int)= 0.03715946 - Iteration 95 RMS(Cart)= 0.00021682 RMS(Int)= 0.03707124 - Iteration 96 RMS(Cart)= 0.00021371 RMS(Int)= 0.03698428 - Iteration 97 RMS(Cart)= 0.00021067 RMS(Int)= 0.03689856 - Iteration 98 RMS(Cart)= 0.00020769 RMS(Int)= 0.03681406 - Iteration 99 RMS(Cart)= 0.00020478 RMS(Int)= 0.03673074 - Iteration100 RMS(Cart)= 0.00020192 RMS(Int)= 0.03664858 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01654430 RMS(Int)= 0.06111386 - Iteration 2 RMS(Cart)= 0.00203849 RMS(Int)= 0.06029066 - Iteration 3 RMS(Cart)= 0.00193975 RMS(Int)= 0.05950673 - Iteration 4 RMS(Cart)= 0.00184874 RMS(Int)= 0.05875903 - Iteration 5 RMS(Cart)= 0.00176464 RMS(Int)= 0.05804482 - Iteration 6 RMS(Cart)= 0.00168671 RMS(Int)= 0.05736167 - Iteration 7 RMS(Cart)= 0.00161434 RMS(Int)= 0.05670737 - Iteration 8 RMS(Cart)= 0.00154701 RMS(Int)= 0.05607995 - Iteration 9 RMS(Cart)= 0.00148421 RMS(Int)= 0.05547760 - Iteration 10 RMS(Cart)= 0.00142556 RMS(Int)= 0.05489868 - Iteration 11 RMS(Cart)= 0.00137065 RMS(Int)= 0.05434171 - Iteration 12 RMS(Cart)= 0.00131918 RMS(Int)= 0.05380533 - Iteration 13 RMS(Cart)= 0.00127084 RMS(Int)= 0.05328830 - Iteration 14 RMS(Cart)= 0.00122537 RMS(Int)= 0.05278948 - Iteration 15 RMS(Cart)= 0.00118254 RMS(Int)= 0.05230782 - Iteration 16 RMS(Cart)= 0.00114215 RMS(Int)= 0.05184236 - Iteration 17 RMS(Cart)= 0.00110399 RMS(Int)= 0.05139220 - Iteration 18 RMS(Cart)= 0.00106657 RMS(Int)= 0.05095717 - Iteration 19 RMS(Cart)= 0.00102937 RMS(Int)= 0.05053730 - Iteration 20 RMS(Cart)= 0.00099423 RMS(Int)= 0.05013176 - Iteration 21 RMS(Cart)= 0.00096099 RMS(Int)= 0.04973978 - Iteration 22 RMS(Cart)= 0.00092950 RMS(Int)= 0.04936063 - Iteration 23 RMS(Cart)= 0.00089965 RMS(Int)= 0.04899366 - Iteration 24 RMS(Cart)= 0.00087132 RMS(Int)= 0.04863824 - Iteration 25 RMS(Cart)= 0.00084440 RMS(Int)= 0.04829379 - Iteration 26 RMS(Cart)= 0.00081879 RMS(Int)= 0.04795979 - Iteration 27 RMS(Cart)= 0.00079441 RMS(Int)= 0.04763574 - Iteration 28 RMS(Cart)= 0.00077117 RMS(Int)= 0.04732116 - Iteration 29 RMS(Cart)= 0.00074901 RMS(Int)= 0.04701562 - Iteration 30 RMS(Cart)= 0.00072785 RMS(Int)= 0.04671871 - Iteration 31 RMS(Cart)= 0.00070763 RMS(Int)= 0.04643004 - Iteration 32 RMS(Cart)= 0.00068829 RMS(Int)= 0.04614926 - Iteration 33 RMS(Cart)= 0.00066979 RMS(Int)= 0.04587602 - Iteration 34 RMS(Cart)= 0.00065207 RMS(Int)= 0.04561001 - Iteration 35 RMS(Cart)= 0.00063509 RMS(Int)= 0.04535093 - Iteration 36 RMS(Cart)= 0.00061880 RMS(Int)= 0.04509849 - Iteration 37 RMS(Cart)= 0.00060317 RMS(Int)= 0.04485243 - Iteration 38 RMS(Cart)= 0.00058815 RMS(Int)= 0.04461249 - Iteration 39 RMS(Cart)= 0.00057372 RMS(Int)= 0.04437843 - Iteration 40 RMS(Cart)= 0.00055985 RMS(Int)= 0.04415004 - Iteration 41 RMS(Cart)= 0.00054650 RMS(Int)= 0.04392708 - Iteration 42 RMS(Cart)= 0.00053365 RMS(Int)= 0.04370938 - Iteration 43 RMS(Cart)= 0.00052127 RMS(Int)= 0.04349672 - Iteration 44 RMS(Cart)= 0.00050934 RMS(Int)= 0.04328892 - Iteration 45 RMS(Cart)= 0.00049783 RMS(Int)= 0.04308582 - Iteration 46 RMS(Cart)= 0.00048673 RMS(Int)= 0.04288725 - Iteration 47 RMS(Cart)= 0.00047602 RMS(Int)= 0.04269305 - Iteration 48 RMS(Cart)= 0.00046567 RMS(Int)= 0.04250307 - Iteration 49 RMS(Cart)= 0.00045567 RMS(Int)= 0.04231716 - Iteration 50 RMS(Cart)= 0.00044601 RMS(Int)= 0.04213520 - Iteration 51 RMS(Cart)= 0.00043666 RMS(Int)= 0.04195705 - Iteration 52 RMS(Cart)= 0.00042762 RMS(Int)= 0.04178259 - Iteration 53 RMS(Cart)= 0.00041887 RMS(Int)= 0.04161171 - Iteration 54 RMS(Cart)= 0.00041039 RMS(Int)= 0.04144427 - Iteration 55 RMS(Cart)= 0.00040218 RMS(Int)= 0.04128019 - Iteration 56 RMS(Cart)= 0.00039422 RMS(Int)= 0.04111935 - Iteration 57 RMS(Cart)= 0.00038651 RMS(Int)= 0.04096166 - Iteration 58 RMS(Cart)= 0.00037903 RMS(Int)= 0.04080702 - Iteration 59 RMS(Cart)= 0.00037178 RMS(Int)= 0.04065534 - Iteration 60 RMS(Cart)= 0.00036473 RMS(Int)= 0.04050653 - Iteration 61 RMS(Cart)= 0.00035790 RMS(Int)= 0.04036051 - Iteration 62 RMS(Cart)= 0.00035125 RMS(Int)= 0.04021720 - Iteration 63 RMS(Cart)= 0.00034480 RMS(Int)= 0.04007653 - Iteration 64 RMS(Cart)= 0.00033853 RMS(Int)= 0.03993841 - Iteration 65 RMS(Cart)= 0.00033244 RMS(Int)= 0.03980277 - Iteration 66 RMS(Cart)= 0.00032652 RMS(Int)= 0.03966955 - Iteration 67 RMS(Cart)= 0.00032075 RMS(Int)= 0.03953869 - Iteration 68 RMS(Cart)= 0.00031514 RMS(Int)= 0.03941011 - Iteration 69 RMS(Cart)= 0.00030968 RMS(Int)= 0.03928376 - Iteration 70 RMS(Cart)= 0.00030437 RMS(Int)= 0.03915958 - Iteration 71 RMS(Cart)= 0.00029919 RMS(Int)= 0.03903751 - Iteration 72 RMS(Cart)= 0.00029415 RMS(Int)= 0.03891750 - Iteration 73 RMS(Cart)= 0.00028924 RMS(Int)= 0.03879949 - Iteration 74 RMS(Cart)= 0.00028445 RMS(Int)= 0.03868344 - Iteration 75 RMS(Cart)= 0.00027978 RMS(Int)= 0.03856928 - Iteration 76 RMS(Cart)= 0.00027523 RMS(Int)= 0.03845699 - Iteration 77 RMS(Cart)= 0.00027079 RMS(Int)= 0.03834651 - Iteration 78 RMS(Cart)= 0.00026646 RMS(Int)= 0.03823779 - Iteration 79 RMS(Cart)= 0.00026224 RMS(Int)= 0.03813079 - Iteration 80 RMS(Cart)= 0.00025811 RMS(Int)= 0.03802548 - Iteration 81 RMS(Cart)= 0.00025409 RMS(Int)= 0.03792182 - Iteration 82 RMS(Cart)= 0.00025015 RMS(Int)= 0.03781975 - Iteration 83 RMS(Cart)= 0.00024631 RMS(Int)= 0.03771925 - Iteration 84 RMS(Cart)= 0.00024256 RMS(Int)= 0.03762029 - Iteration 85 RMS(Cart)= 0.00023890 RMS(Int)= 0.03752281 - Iteration 86 RMS(Cart)= 0.00023532 RMS(Int)= 0.03742680 - Iteration 87 RMS(Cart)= 0.00023182 RMS(Int)= 0.03733222 - Iteration 88 RMS(Cart)= 0.00022839 RMS(Int)= 0.03723903 - Iteration 89 RMS(Cart)= 0.00022505 RMS(Int)= 0.03714721 - Iteration 90 RMS(Cart)= 0.00022177 RMS(Int)= 0.03705673 - Iteration 91 RMS(Cart)= 0.00021857 RMS(Int)= 0.03696755 - Iteration 92 RMS(Cart)= 0.00021544 RMS(Int)= 0.03687965 - Iteration 93 RMS(Cart)= 0.00021237 RMS(Int)= 0.03679300 - Iteration 94 RMS(Cart)= 0.00020937 RMS(Int)= 0.03670758 - Iteration 95 RMS(Cart)= 0.00020643 RMS(Int)= 0.03662335 - Iteration 96 RMS(Cart)= 0.00020355 RMS(Int)= 0.03654030 - Iteration 97 RMS(Cart)= 0.00020074 RMS(Int)= 0.03645839 - Iteration 98 RMS(Cart)= 0.00019798 RMS(Int)= 0.03637762 - Iteration 99 RMS(Cart)= 0.00019527 RMS(Int)= 0.03629794 - Iteration100 RMS(Cart)= 0.00019263 RMS(Int)= 0.03621935 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01572432 RMS(Int)= 0.05790962 - Iteration 2 RMS(Cart)= 0.00169407 RMS(Int)= 0.05722180 - Iteration 3 RMS(Cart)= 0.00162114 RMS(Int)= 0.05656312 - Iteration 4 RMS(Cart)= 0.00155330 RMS(Int)= 0.05593157 - Iteration 5 RMS(Cart)= 0.00149005 RMS(Int)= 0.05532533 - Iteration 6 RMS(Cart)= 0.00143097 RMS(Int)= 0.05474274 - Iteration 7 RMS(Cart)= 0.00137569 RMS(Int)= 0.05418229 - Iteration 8 RMS(Cart)= 0.00132388 RMS(Int)= 0.05364262 - Iteration 9 RMS(Cart)= 0.00127523 RMS(Int)= 0.05312246 - Iteration 10 RMS(Cart)= 0.00122948 RMS(Int)= 0.05262066 - Iteration 11 RMS(Cart)= 0.00118640 RMS(Int)= 0.05213616 - Iteration 12 RMS(Cart)= 0.00114495 RMS(Int)= 0.05166838 - Iteration 13 RMS(Cart)= 0.00110333 RMS(Int)= 0.05121760 - Iteration 14 RMS(Cart)= 0.00106410 RMS(Int)= 0.05078285 - Iteration 15 RMS(Cart)= 0.00102710 RMS(Int)= 0.05036320 - Iteration 16 RMS(Cart)= 0.00099214 RMS(Int)= 0.04995784 - Iteration 17 RMS(Cart)= 0.00095905 RMS(Int)= 0.04956599 - Iteration 18 RMS(Cart)= 0.00092772 RMS(Int)= 0.04918694 - Iteration 19 RMS(Cart)= 0.00089801 RMS(Int)= 0.04882002 - Iteration 20 RMS(Cart)= 0.00086981 RMS(Int)= 0.04846462 - Iteration 21 RMS(Cart)= 0.00084301 RMS(Int)= 0.04812017 - Iteration 22 RMS(Cart)= 0.00081751 RMS(Int)= 0.04778614 - Iteration 23 RMS(Cart)= 0.00079324 RMS(Int)= 0.04746202 - Iteration 24 RMS(Cart)= 0.00077009 RMS(Int)= 0.04714735 - Iteration 25 RMS(Cart)= 0.00074803 RMS(Int)= 0.04684170 - Iteration 26 RMS(Cart)= 0.00072696 RMS(Int)= 0.04654466 - Iteration 27 RMS(Cart)= 0.00070682 RMS(Int)= 0.04625584 - Iteration 28 RMS(Cart)= 0.00068756 RMS(Int)= 0.04597489 - Iteration 29 RMS(Cart)= 0.00066913 RMS(Int)= 0.04570148 - Iteration 30 RMS(Cart)= 0.00065148 RMS(Int)= 0.04543527 - Iteration 31 RMS(Cart)= 0.00063455 RMS(Int)= 0.04517597 - Iteration 32 RMS(Cart)= 0.00061833 RMS(Int)= 0.04492331 - Iteration 33 RMS(Cart)= 0.00060275 RMS(Int)= 0.04467701 - Iteration 34 RMS(Cart)= 0.00058779 RMS(Int)= 0.04443682 - Iteration 35 RMS(Cart)= 0.00057341 RMS(Int)= 0.04420250 - Iteration 36 RMS(Cart)= 0.00055958 RMS(Int)= 0.04397384 - Iteration 37 RMS(Cart)= 0.00054628 RMS(Int)= 0.04375061 - Iteration 38 RMS(Cart)= 0.00053347 RMS(Int)= 0.04353261 - Iteration 39 RMS(Cart)= 0.00052113 RMS(Int)= 0.04331966 - Iteration 40 RMS(Cart)= 0.00050923 RMS(Int)= 0.04311156 - Iteration 41 RMS(Cart)= 0.00049776 RMS(Int)= 0.04290815 - Iteration 42 RMS(Cart)= 0.00048670 RMS(Int)= 0.04270927 - Iteration 43 RMS(Cart)= 0.00047602 RMS(Int)= 0.04251474 - Iteration 44 RMS(Cart)= 0.00046570 RMS(Int)= 0.04232443 - Iteration 45 RMS(Cart)= 0.00045573 RMS(Int)= 0.04213820 - Iteration 46 RMS(Cart)= 0.00044609 RMS(Int)= 0.04195590 - Iteration 47 RMS(Cart)= 0.00043677 RMS(Int)= 0.04177741 - Iteration 48 RMS(Cart)= 0.00042776 RMS(Int)= 0.04160261 - Iteration 49 RMS(Cart)= 0.00041903 RMS(Int)= 0.04143137 - Iteration 50 RMS(Cart)= 0.00041057 RMS(Int)= 0.04126358 - Iteration 51 RMS(Cart)= 0.00040239 RMS(Int)= 0.04109914 - Iteration 52 RMS(Cart)= 0.00039445 RMS(Int)= 0.04093795 - Iteration 53 RMS(Cart)= 0.00038676 RMS(Int)= 0.04077989 - Iteration 54 RMS(Cart)= 0.00037930 RMS(Int)= 0.04062489 - Iteration 55 RMS(Cart)= 0.00037206 RMS(Int)= 0.04047284 - Iteration 56 RMS(Cart)= 0.00036503 RMS(Int)= 0.04032366 - Iteration 57 RMS(Cart)= 0.00035821 RMS(Int)= 0.04017727 - Iteration 58 RMS(Cart)= 0.00035159 RMS(Int)= 0.04003359 - Iteration 59 RMS(Cart)= 0.00034515 RMS(Int)= 0.03989254 - Iteration 60 RMS(Cart)= 0.00033890 RMS(Int)= 0.03975404 - Iteration 61 RMS(Cart)= 0.00033282 RMS(Int)= 0.03961803 - Iteration 62 RMS(Cart)= 0.00032690 RMS(Int)= 0.03948443 - Iteration 63 RMS(Cart)= 0.00032115 RMS(Int)= 0.03935319 - Iteration 64 RMS(Cart)= 0.00031555 RMS(Int)= 0.03922423 - Iteration 65 RMS(Cart)= 0.00031011 RMS(Int)= 0.03909750 - Iteration 66 RMS(Cart)= 0.00030480 RMS(Int)= 0.03897293 - Iteration 67 RMS(Cart)= 0.00029964 RMS(Int)= 0.03885048 - Iteration 68 RMS(Cart)= 0.00029461 RMS(Int)= 0.03873008 - Iteration 69 RMS(Cart)= 0.00028970 RMS(Int)= 0.03861168 - Iteration 70 RMS(Cart)= 0.00028493 RMS(Int)= 0.03849524 - Iteration 71 RMS(Cart)= 0.00028027 RMS(Int)= 0.03838070 - Iteration 72 RMS(Cart)= 0.00027573 RMS(Int)= 0.03826802 - Iteration 73 RMS(Cart)= 0.00027130 RMS(Int)= 0.03815714 - Iteration 74 RMS(Cart)= 0.00026697 RMS(Int)= 0.03804804 - Iteration 75 RMS(Cart)= 0.00026276 RMS(Int)= 0.03794065 - Iteration 76 RMS(Cart)= 0.00025864 RMS(Int)= 0.03783495 - Iteration 77 RMS(Cart)= 0.00025462 RMS(Int)= 0.03773090 - Iteration 78 RMS(Cart)= 0.00025069 RMS(Int)= 0.03762844 - Iteration 79 RMS(Cart)= 0.00024686 RMS(Int)= 0.03752755 - Iteration 80 RMS(Cart)= 0.00024312 RMS(Int)= 0.03742820 - Iteration 81 RMS(Cart)= 0.00023946 RMS(Int)= 0.03733033 - Iteration 82 RMS(Cart)= 0.00023588 RMS(Int)= 0.03723393 - Iteration 83 RMS(Cart)= 0.00023239 RMS(Int)= 0.03713896 - Iteration 84 RMS(Cart)= 0.00022897 RMS(Int)= 0.03704538 - Iteration 85 RMS(Cart)= 0.00022563 RMS(Int)= 0.03695317 - Iteration 86 RMS(Cart)= 0.00022236 RMS(Int)= 0.03686230 - Iteration 87 RMS(Cart)= 0.00021916 RMS(Int)= 0.03677273 - Iteration 88 RMS(Cart)= 0.00021603 RMS(Int)= 0.03668444 - Iteration 89 RMS(Cart)= 0.00021297 RMS(Int)= 0.03659741 - Iteration 90 RMS(Cart)= 0.00020997 RMS(Int)= 0.03651159 - Iteration 91 RMS(Cart)= 0.00020704 RMS(Int)= 0.03642698 - Iteration 92 RMS(Cart)= 0.00020417 RMS(Int)= 0.03634354 - Iteration 93 RMS(Cart)= 0.00020135 RMS(Int)= 0.03626125 - Iteration 94 RMS(Cart)= 0.00019860 RMS(Int)= 0.03618009 - Iteration 95 RMS(Cart)= 0.00019590 RMS(Int)= 0.03610003 - Iteration 96 RMS(Cart)= 0.00019325 RMS(Int)= 0.03602105 - Iteration 97 RMS(Cart)= 0.00019066 RMS(Int)= 0.03594313 - Iteration 98 RMS(Cart)= 0.00018812 RMS(Int)= 0.03586625 - Iteration 99 RMS(Cart)= 0.00018563 RMS(Int)= 0.03579038 - Iteration100 RMS(Cart)= 0.00018319 RMS(Int)= 0.03571552 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01488774 RMS(Int)= 0.05479341 - Iteration 2 RMS(Cart)= 0.00140832 RMS(Int)= 0.05421919 - Iteration 3 RMS(Cart)= 0.00135448 RMS(Int)= 0.05366656 - Iteration 4 RMS(Cart)= 0.00130398 RMS(Int)= 0.05313420 - Iteration 5 RMS(Cart)= 0.00125653 RMS(Int)= 0.05262089 - Iteration 6 RMS(Cart)= 0.00121005 RMS(Int)= 0.05212641 - Iteration 7 RMS(Cart)= 0.00116466 RMS(Int)= 0.05165047 - Iteration 8 RMS(Cart)= 0.00112198 RMS(Int)= 0.05119198 - Iteration 9 RMS(Cart)= 0.00108178 RMS(Int)= 0.05074990 - Iteration 10 RMS(Cart)= 0.00104387 RMS(Int)= 0.05032332 - Iteration 11 RMS(Cart)= 0.00100807 RMS(Int)= 0.04991136 - Iteration 12 RMS(Cart)= 0.00097422 RMS(Int)= 0.04951323 - Iteration 13 RMS(Cart)= 0.00094218 RMS(Int)= 0.04912819 - Iteration 14 RMS(Cart)= 0.00091180 RMS(Int)= 0.04875556 - Iteration 15 RMS(Cart)= 0.00088298 RMS(Int)= 0.04839471 - Iteration 16 RMS(Cart)= 0.00085560 RMS(Int)= 0.04804504 - Iteration 17 RMS(Cart)= 0.00082957 RMS(Int)= 0.04770601 - Iteration 18 RMS(Cart)= 0.00080479 RMS(Int)= 0.04737711 - Iteration 19 RMS(Cart)= 0.00078119 RMS(Int)= 0.04705785 - Iteration 20 RMS(Cart)= 0.00075868 RMS(Int)= 0.04674779 - Iteration 21 RMS(Cart)= 0.00073719 RMS(Int)= 0.04644650 - Iteration 22 RMS(Cart)= 0.00071667 RMS(Int)= 0.04615361 - Iteration 23 RMS(Cart)= 0.00069704 RMS(Int)= 0.04586873 - Iteration 24 RMS(Cart)= 0.00067827 RMS(Int)= 0.04559152 - Iteration 25 RMS(Cart)= 0.00066029 RMS(Int)= 0.04532166 - Iteration 26 RMS(Cart)= 0.00064307 RMS(Int)= 0.04505884 - Iteration 27 RMS(Cart)= 0.00062655 RMS(Int)= 0.04480276 - Iteration 28 RMS(Cart)= 0.00061070 RMS(Int)= 0.04455317 - Iteration 29 RMS(Cart)= 0.00059548 RMS(Int)= 0.04430979 - Iteration 30 RMS(Cart)= 0.00058086 RMS(Int)= 0.04407239 - Iteration 31 RMS(Cart)= 0.00056680 RMS(Int)= 0.04384073 - Iteration 32 RMS(Cart)= 0.00055328 RMS(Int)= 0.04361460 - Iteration 33 RMS(Cart)= 0.00054026 RMS(Int)= 0.04339379 - Iteration 34 RMS(Cart)= 0.00052772 RMS(Int)= 0.04317810 - Iteration 35 RMS(Cart)= 0.00051564 RMS(Int)= 0.04296735 - Iteration 36 RMS(Cart)= 0.00050399 RMS(Int)= 0.04276136 - Iteration 37 RMS(Cart)= 0.00049275 RMS(Int)= 0.04255996 - Iteration 38 RMS(Cart)= 0.00048191 RMS(Int)= 0.04236299 - Iteration 39 RMS(Cart)= 0.00047144 RMS(Int)= 0.04217030 - Iteration 40 RMS(Cart)= 0.00046132 RMS(Int)= 0.04198175 - Iteration 41 RMS(Cart)= 0.00045154 RMS(Int)= 0.04179719 - Iteration 42 RMS(Cart)= 0.00044209 RMS(Int)= 0.04161650 - Iteration 43 RMS(Cart)= 0.00043294 RMS(Int)= 0.04143955 - Iteration 44 RMS(Cart)= 0.00042409 RMS(Int)= 0.04126621 - Iteration 45 RMS(Cart)= 0.00041552 RMS(Int)= 0.04109637 - Iteration 46 RMS(Cart)= 0.00040722 RMS(Int)= 0.04092993 - Iteration 47 RMS(Cart)= 0.00039917 RMS(Int)= 0.04076678 - Iteration 48 RMS(Cart)= 0.00039138 RMS(Int)= 0.04060681 - Iteration 49 RMS(Cart)= 0.00038381 RMS(Int)= 0.04044993 - Iteration 50 RMS(Cart)= 0.00037648 RMS(Int)= 0.04029605 - Iteration 51 RMS(Cart)= 0.00036936 RMS(Int)= 0.04014508 - Iteration 52 RMS(Cart)= 0.00036245 RMS(Int)= 0.03999693 - Iteration 53 RMS(Cart)= 0.00035574 RMS(Int)= 0.03985153 - Iteration 54 RMS(Cart)= 0.00034922 RMS(Int)= 0.03970879 - Iteration 55 RMS(Cart)= 0.00034289 RMS(Int)= 0.03956863 - Iteration 56 RMS(Cart)= 0.00033673 RMS(Int)= 0.03943100 - Iteration 57 RMS(Cart)= 0.00033075 RMS(Int)= 0.03929581 - Iteration 58 RMS(Cart)= 0.00032492 RMS(Int)= 0.03916300 - Iteration 59 RMS(Cart)= 0.00031926 RMS(Int)= 0.03903250 - Iteration 60 RMS(Cart)= 0.00031375 RMS(Int)= 0.03890426 - Iteration 61 RMS(Cart)= 0.00030838 RMS(Int)= 0.03877821 - Iteration 62 RMS(Cart)= 0.00030315 RMS(Int)= 0.03865430 - Iteration 63 RMS(Cart)= 0.00029806 RMS(Int)= 0.03853247 - Iteration 64 RMS(Cart)= 0.00029310 RMS(Int)= 0.03841267 - Iteration 65 RMS(Cart)= 0.00028827 RMS(Int)= 0.03829484 - Iteration 66 RMS(Cart)= 0.00028355 RMS(Int)= 0.03817894 - Iteration 67 RMS(Cart)= 0.00027896 RMS(Int)= 0.03806492 - Iteration 68 RMS(Cart)= 0.00027448 RMS(Int)= 0.03795272 - Iteration 69 RMS(Cart)= 0.00027011 RMS(Int)= 0.03784232 - Iteration 70 RMS(Cart)= 0.00026585 RMS(Int)= 0.03773365 - Iteration 71 RMS(Cart)= 0.00026168 RMS(Int)= 0.03762669 - Iteration 72 RMS(Cart)= 0.00025762 RMS(Int)= 0.03752139 - Iteration 73 RMS(Cart)= 0.00025365 RMS(Int)= 0.03741771 - Iteration 74 RMS(Cart)= 0.00024978 RMS(Int)= 0.03731561 - Iteration 75 RMS(Cart)= 0.00024599 RMS(Int)= 0.03721506 - Iteration 76 RMS(Cart)= 0.00024229 RMS(Int)= 0.03711603 - Iteration 77 RMS(Cart)= 0.00023868 RMS(Int)= 0.03701847 - Iteration 78 RMS(Cart)= 0.00023515 RMS(Int)= 0.03692235 - Iteration 79 RMS(Cart)= 0.00023169 RMS(Int)= 0.03682764 - Iteration 80 RMS(Cart)= 0.00022832 RMS(Int)= 0.03673432 - Iteration 81 RMS(Cart)= 0.00022501 RMS(Int)= 0.03664235 - Iteration 82 RMS(Cart)= 0.00022178 RMS(Int)= 0.03655169 - Iteration 83 RMS(Cart)= 0.00021862 RMS(Int)= 0.03646233 - Iteration 84 RMS(Cart)= 0.00021553 RMS(Int)= 0.03637423 - Iteration 85 RMS(Cart)= 0.00021250 RMS(Int)= 0.03628737 - Iteration 86 RMS(Cart)= 0.00020954 RMS(Int)= 0.03620173 - Iteration 87 RMS(Cart)= 0.00020664 RMS(Int)= 0.03611726 - Iteration 88 RMS(Cart)= 0.00020379 RMS(Int)= 0.03603396 - Iteration 89 RMS(Cart)= 0.00020101 RMS(Int)= 0.03595180 - Iteration 90 RMS(Cart)= 0.00019828 RMS(Int)= 0.03587075 - Iteration 91 RMS(Cart)= 0.00019561 RMS(Int)= 0.03579079 - Iteration 92 RMS(Cart)= 0.00019299 RMS(Int)= 0.03571191 - Iteration 93 RMS(Cart)= 0.00019043 RMS(Int)= 0.03563407 - Iteration 94 RMS(Cart)= 0.00018791 RMS(Int)= 0.03555726 - Iteration 95 RMS(Cart)= 0.00018545 RMS(Int)= 0.03548146 - Iteration 96 RMS(Cart)= 0.00018303 RMS(Int)= 0.03540664 - Iteration 97 RMS(Cart)= 0.00018066 RMS(Int)= 0.03533279 - Iteration 98 RMS(Cart)= 0.00017834 RMS(Int)= 0.03525990 - Iteration 99 RMS(Cart)= 0.00017606 RMS(Int)= 0.03518793 - Iteration100 RMS(Cart)= 0.00017382 RMS(Int)= 0.03511688 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01409546 RMS(Int)= 0.05172901 - Iteration 2 RMS(Cart)= 0.00115806 RMS(Int)= 0.05125692 - Iteration 3 RMS(Cart)= 0.00111591 RMS(Int)= 0.05080200 - Iteration 4 RMS(Cart)= 0.00107620 RMS(Int)= 0.05036327 - Iteration 5 RMS(Cart)= 0.00103875 RMS(Int)= 0.04993981 - Iteration 6 RMS(Cart)= 0.00100337 RMS(Int)= 0.04953077 - Iteration 7 RMS(Cart)= 0.00096989 RMS(Int)= 0.04913537 - Iteration 8 RMS(Cart)= 0.00093820 RMS(Int)= 0.04875289 - Iteration 9 RMS(Cart)= 0.00090815 RMS(Int)= 0.04838266 - Iteration 10 RMS(Cart)= 0.00087963 RMS(Int)= 0.04802405 - Iteration 11 RMS(Cart)= 0.00085253 RMS(Int)= 0.04767649 - Iteration 12 RMS(Cart)= 0.00082676 RMS(Int)= 0.04733943 - Iteration 13 RMS(Cart)= 0.00080222 RMS(Int)= 0.04701238 - Iteration 14 RMS(Cart)= 0.00077884 RMS(Int)= 0.04669486 - Iteration 15 RMS(Cart)= 0.00075654 RMS(Int)= 0.04638643 - Iteration 16 RMS(Cart)= 0.00073525 RMS(Int)= 0.04608668 - Iteration 17 RMS(Cart)= 0.00071491 RMS(Int)= 0.04579522 - Iteration 18 RMS(Cart)= 0.00069545 RMS(Int)= 0.04551169 - Iteration 19 RMS(Cart)= 0.00067683 RMS(Int)= 0.04523575 - Iteration 20 RMS(Cart)= 0.00065901 RMS(Int)= 0.04496707 - Iteration 21 RMS(Cart)= 0.00064192 RMS(Int)= 0.04470537 - Iteration 22 RMS(Cart)= 0.00062553 RMS(Int)= 0.04445034 - Iteration 23 RMS(Cart)= 0.00060981 RMS(Int)= 0.04420172 - Iteration 24 RMS(Cart)= 0.00059470 RMS(Int)= 0.04395926 - Iteration 25 RMS(Cart)= 0.00058019 RMS(Int)= 0.04372272 - Iteration 26 RMS(Cart)= 0.00056623 RMS(Int)= 0.04349186 - Iteration 27 RMS(Cart)= 0.00055281 RMS(Int)= 0.04326648 - Iteration 28 RMS(Cart)= 0.00053988 RMS(Int)= 0.04304637 - Iteration 29 RMS(Cart)= 0.00052743 RMS(Int)= 0.04283134 - Iteration 30 RMS(Cart)= 0.00051543 RMS(Int)= 0.04262119 - Iteration 31 RMS(Cart)= 0.00050385 RMS(Int)= 0.04241577 - Iteration 32 RMS(Cart)= 0.00049269 RMS(Int)= 0.04221490 - Iteration 33 RMS(Cart)= 0.00048191 RMS(Int)= 0.04201842 - Iteration 34 RMS(Cart)= 0.00047150 RMS(Int)= 0.04182618 - Iteration 35 RMS(Cart)= 0.00046145 RMS(Int)= 0.04163805 - Iteration 36 RMS(Cart)= 0.00045173 RMS(Int)= 0.04145388 - Iteration 37 RMS(Cart)= 0.00044232 RMS(Int)= 0.04127353 - Iteration 38 RMS(Cart)= 0.00043323 RMS(Int)= 0.04109690 - Iteration 39 RMS(Cart)= 0.00042443 RMS(Int)= 0.04092386 - Iteration 40 RMS(Cart)= 0.00041590 RMS(Int)= 0.04075429 - Iteration 41 RMS(Cart)= 0.00040764 RMS(Int)= 0.04058809 - Iteration 42 RMS(Cart)= 0.00039964 RMS(Int)= 0.04042515 - Iteration 43 RMS(Cart)= 0.00039188 RMS(Int)= 0.04026537 - Iteration 44 RMS(Cart)= 0.00038436 RMS(Int)= 0.04010866 - Iteration 45 RMS(Cart)= 0.00037706 RMS(Int)= 0.03995493 - Iteration 46 RMS(Cart)= 0.00036998 RMS(Int)= 0.03980408 - Iteration 47 RMS(Cart)= 0.00036310 RMS(Int)= 0.03965604 - Iteration 48 RMS(Cart)= 0.00035642 RMS(Int)= 0.03951072 - Iteration 49 RMS(Cart)= 0.00034993 RMS(Int)= 0.03936804 - Iteration 50 RMS(Cart)= 0.00034363 RMS(Int)= 0.03922794 - Iteration 51 RMS(Cart)= 0.00033750 RMS(Int)= 0.03909034 - Iteration 52 RMS(Cart)= 0.00033153 RMS(Int)= 0.03895517 - Iteration 53 RMS(Cart)= 0.00032574 RMS(Int)= 0.03882236 - Iteration 54 RMS(Cart)= 0.00032009 RMS(Int)= 0.03869185 - Iteration 55 RMS(Cart)= 0.00031460 RMS(Int)= 0.03856358 - Iteration 56 RMS(Cart)= 0.00030925 RMS(Int)= 0.03843749 - Iteration 57 RMS(Cart)= 0.00030405 RMS(Int)= 0.03831352 - Iteration 58 RMS(Cart)= 0.00029898 RMS(Int)= 0.03819163 - Iteration 59 RMS(Cart)= 0.00029403 RMS(Int)= 0.03807174 - Iteration 60 RMS(Cart)= 0.00028922 RMS(Int)= 0.03795382 - Iteration 61 RMS(Cart)= 0.00028452 RMS(Int)= 0.03783782 - Iteration 62 RMS(Cart)= 0.00027994 RMS(Int)= 0.03772368 - Iteration 63 RMS(Cart)= 0.00027548 RMS(Int)= 0.03761136 - Iteration 64 RMS(Cart)= 0.00027112 RMS(Int)= 0.03750082 - Iteration 65 RMS(Cart)= 0.00026687 RMS(Int)= 0.03739201 - Iteration 66 RMS(Cart)= 0.00026272 RMS(Int)= 0.03728489 - Iteration 67 RMS(Cart)= 0.00025867 RMS(Int)= 0.03717943 - Iteration 68 RMS(Cart)= 0.00025471 RMS(Int)= 0.03707558 - Iteration 69 RMS(Cart)= 0.00025085 RMS(Int)= 0.03697330 - Iteration 70 RMS(Cart)= 0.00024707 RMS(Int)= 0.03687257 - Iteration 71 RMS(Cart)= 0.00024338 RMS(Int)= 0.03677333 - Iteration 72 RMS(Cart)= 0.00023978 RMS(Int)= 0.03667557 - Iteration 73 RMS(Cart)= 0.00023625 RMS(Int)= 0.03657924 - Iteration 74 RMS(Cart)= 0.00023281 RMS(Int)= 0.03648432 - Iteration 75 RMS(Cart)= 0.00022944 RMS(Int)= 0.03639077 - Iteration 76 RMS(Cart)= 0.00022615 RMS(Int)= 0.03629857 - Iteration 77 RMS(Cart)= 0.00022292 RMS(Int)= 0.03620768 - Iteration 78 RMS(Cart)= 0.00021977 RMS(Int)= 0.03611807 - Iteration 79 RMS(Cart)= 0.00021668 RMS(Int)= 0.03602973 - Iteration 80 RMS(Cart)= 0.00021366 RMS(Int)= 0.03594261 - Iteration 81 RMS(Cart)= 0.00021070 RMS(Int)= 0.03585670 - Iteration 82 RMS(Cart)= 0.00020781 RMS(Int)= 0.03577198 - Iteration 83 RMS(Cart)= 0.00020497 RMS(Int)= 0.03568840 - Iteration 84 RMS(Cart)= 0.00020219 RMS(Int)= 0.03560597 - Iteration 85 RMS(Cart)= 0.00019947 RMS(Int)= 0.03552464 - Iteration 86 RMS(Cart)= 0.00019680 RMS(Int)= 0.03544439 - Iteration 87 RMS(Cart)= 0.00019419 RMS(Int)= 0.03536522 - Iteration 88 RMS(Cart)= 0.00019163 RMS(Int)= 0.03528708 - Iteration 89 RMS(Cart)= 0.00018912 RMS(Int)= 0.03520997 - Iteration 90 RMS(Cart)= 0.00018666 RMS(Int)= 0.03513387 - Iteration 91 RMS(Cart)= 0.00018425 RMS(Int)= 0.03505875 - Iteration 92 RMS(Cart)= 0.00018188 RMS(Int)= 0.03498459 - Iteration 93 RMS(Cart)= 0.00017956 RMS(Int)= 0.03491138 - Iteration 94 RMS(Cart)= 0.00017728 RMS(Int)= 0.03483910 - Iteration 95 RMS(Cart)= 0.00017505 RMS(Int)= 0.03476773 - Iteration 96 RMS(Cart)= 0.00017285 RMS(Int)= 0.03469725 - Iteration 97 RMS(Cart)= 0.00017070 RMS(Int)= 0.03462765 - Iteration 98 RMS(Cart)= 0.00016859 RMS(Int)= 0.03455892 - Iteration 99 RMS(Cart)= 0.00016652 RMS(Int)= 0.03449102 - Iteration100 RMS(Cart)= 0.00016448 RMS(Int)= 0.03442396 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01336317 RMS(Int)= 0.04871957 - Iteration 2 RMS(Cart)= 0.00113441 RMS(Int)= 0.04826004 - Iteration 3 RMS(Cart)= 0.00109448 RMS(Int)= 0.04781668 - Iteration 4 RMS(Cart)= 0.00105681 RMS(Int)= 0.04738859 - Iteration 5 RMS(Cart)= 0.00102123 RMS(Int)= 0.04697491 - Iteration 6 RMS(Cart)= 0.00098757 RMS(Int)= 0.04657486 - Iteration 7 RMS(Cart)= 0.00095571 RMS(Int)= 0.04618772 - Iteration 8 RMS(Cart)= 0.00092549 RMS(Int)= 0.04581282 - Iteration 9 RMS(Cart)= 0.00089682 RMS(Int)= 0.04544953 - Iteration 10 RMS(Cart)= 0.00086957 RMS(Int)= 0.04509728 - Iteration 11 RMS(Cart)= 0.00084366 RMS(Int)= 0.04475553 - Iteration 12 RMS(Cart)= 0.00081899 RMS(Int)= 0.04442377 - Iteration 13 RMS(Cart)= 0.00079548 RMS(Int)= 0.04410153 - Iteration 14 RMS(Cart)= 0.00077306 RMS(Int)= 0.04378838 - Iteration 15 RMS(Cart)= 0.00075165 RMS(Int)= 0.04348390 - Iteration 16 RMS(Cart)= 0.00073119 RMS(Int)= 0.04318771 - Iteration 17 RMS(Cart)= 0.00071163 RMS(Int)= 0.04289943 - Iteration 18 RMS(Cart)= 0.00069292 RMS(Int)= 0.04261874 - Iteration 19 RMS(Cart)= 0.00067499 RMS(Int)= 0.04234531 - Iteration 20 RMS(Cart)= 0.00065781 RMS(Int)= 0.04207885 - Iteration 21 RMS(Cart)= 0.00064133 RMS(Int)= 0.04181905 - Iteration 22 RMS(Cart)= 0.00062551 RMS(Int)= 0.04156567 - Iteration 23 RMS(Cart)= 0.00061033 RMS(Int)= 0.04131843 - Iteration 24 RMS(Cart)= 0.00059572 RMS(Int)= 0.04107712 - Iteration 25 RMS(Cart)= 0.00058169 RMS(Int)= 0.04084148 - Iteration 26 RMS(Cart)= 0.00056818 RMS(Int)= 0.04061132 - Iteration 27 RMS(Cart)= 0.00055517 RMS(Int)= 0.04038643 - Iteration 28 RMS(Cart)= 0.00054265 RMS(Int)= 0.04016661 - Iteration 29 RMS(Cart)= 0.00053057 RMS(Int)= 0.03995168 - Iteration 30 RMS(Cart)= 0.00051893 RMS(Int)= 0.03974147 - Iteration 31 RMS(Cart)= 0.00050770 RMS(Int)= 0.03953581 - Iteration 32 RMS(Cart)= 0.00049685 RMS(Int)= 0.03933454 - Iteration 33 RMS(Cart)= 0.00048638 RMS(Int)= 0.03913752 - Iteration 34 RMS(Cart)= 0.00047626 RMS(Int)= 0.03894459 - Iteration 35 RMS(Cart)= 0.00046647 RMS(Int)= 0.03875563 - Iteration 36 RMS(Cart)= 0.00045701 RMS(Int)= 0.03857050 - Iteration 37 RMS(Cart)= 0.00044786 RMS(Int)= 0.03838908 - Iteration 38 RMS(Cart)= 0.00043899 RMS(Int)= 0.03821125 - Iteration 39 RMS(Cart)= 0.00043041 RMS(Int)= 0.03803690 - Iteration 40 RMS(Cart)= 0.00042210 RMS(Int)= 0.03786592 - Iteration 41 RMS(Cart)= 0.00041404 RMS(Int)= 0.03769820 - Iteration 42 RMS(Cart)= 0.00040623 RMS(Int)= 0.03753364 - Iteration 43 RMS(Cart)= 0.00039865 RMS(Int)= 0.03737216 - Iteration 44 RMS(Cart)= 0.00039130 RMS(Int)= 0.03721365 - Iteration 45 RMS(Cart)= 0.00038416 RMS(Int)= 0.03705803 - Iteration 46 RMS(Cart)= 0.00037723 RMS(Int)= 0.03690522 - Iteration 47 RMS(Cart)= 0.00037050 RMS(Int)= 0.03675514 - Iteration 48 RMS(Cart)= 0.00036396 RMS(Int)= 0.03660770 - Iteration 49 RMS(Cart)= 0.00035761 RMS(Int)= 0.03646284 - Iteration 50 RMS(Cart)= 0.00035143 RMS(Int)= 0.03632049 - Iteration 51 RMS(Cart)= 0.00034542 RMS(Int)= 0.03618056 - Iteration 52 RMS(Cart)= 0.00033957 RMS(Int)= 0.03604301 - Iteration 53 RMS(Cart)= 0.00033388 RMS(Int)= 0.03590776 - Iteration 54 RMS(Cart)= 0.00032834 RMS(Int)= 0.03577475 - Iteration 55 RMS(Cart)= 0.00032296 RMS(Int)= 0.03564393 - Iteration 56 RMS(Cart)= 0.00031770 RMS(Int)= 0.03551523 - Iteration 57 RMS(Cart)= 0.00031259 RMS(Int)= 0.03538861 - Iteration 58 RMS(Cart)= 0.00030760 RMS(Int)= 0.03526401 - Iteration 59 RMS(Cart)= 0.00030274 RMS(Int)= 0.03514137 - Iteration 60 RMS(Cart)= 0.00029801 RMS(Int)= 0.03502066 - Iteration 61 RMS(Cart)= 0.00029338 RMS(Int)= 0.03490181 - Iteration 62 RMS(Cart)= 0.00028888 RMS(Int)= 0.03478479 - Iteration 63 RMS(Cart)= 0.00028448 RMS(Int)= 0.03466956 - Iteration 64 RMS(Cart)= 0.00028019 RMS(Int)= 0.03455606 - Iteration 65 RMS(Cart)= 0.00027600 RMS(Int)= 0.03444426 - Iteration 66 RMS(Cart)= 0.00027191 RMS(Int)= 0.03433412 - Iteration 67 RMS(Cart)= 0.00026791 RMS(Int)= 0.03422559 - Iteration 68 RMS(Cart)= 0.00026401 RMS(Int)= 0.03411865 - Iteration 69 RMS(Cart)= 0.00026020 RMS(Int)= 0.03401325 - Iteration 70 RMS(Cart)= 0.00025647 RMS(Int)= 0.03390936 - Iteration 71 RMS(Cart)= 0.00025283 RMS(Int)= 0.03380695 - Iteration 72 RMS(Cart)= 0.00024927 RMS(Int)= 0.03370598 - Iteration 73 RMS(Cart)= 0.00024578 RMS(Int)= 0.03360642 - Iteration 74 RMS(Cart)= 0.00024238 RMS(Int)= 0.03350824 - Iteration 75 RMS(Cart)= 0.00023905 RMS(Int)= 0.03341140 - Iteration 76 RMS(Cart)= 0.00023579 RMS(Int)= 0.03331589 - Iteration 77 RMS(Cart)= 0.00023260 RMS(Int)= 0.03322167 - Iteration 78 RMS(Cart)= 0.00022948 RMS(Int)= 0.03312872 - Iteration 79 RMS(Cart)= 0.00022642 RMS(Int)= 0.03303700 - Iteration 80 RMS(Cart)= 0.00022343 RMS(Int)= 0.03294650 - Iteration 81 RMS(Cart)= 0.00022050 RMS(Int)= 0.03285718 - Iteration 82 RMS(Cart)= 0.00021763 RMS(Int)= 0.03276902 - Iteration 83 RMS(Cart)= 0.00021482 RMS(Int)= 0.03268201 - Iteration 84 RMS(Cart)= 0.00021206 RMS(Int)= 0.03259611 - Iteration 85 RMS(Cart)= 0.00020936 RMS(Int)= 0.03251130 - Iteration 86 RMS(Cart)= 0.00020672 RMS(Int)= 0.03242757 - Iteration 87 RMS(Cart)= 0.00020412 RMS(Int)= 0.03234488 - Iteration 88 RMS(Cart)= 0.00020158 RMS(Int)= 0.03226323 - Iteration 89 RMS(Cart)= 0.00019909 RMS(Int)= 0.03218258 - Iteration 90 RMS(Cart)= 0.00019664 RMS(Int)= 0.03210293 - Iteration 91 RMS(Cart)= 0.00019425 RMS(Int)= 0.03202425 - Iteration 92 RMS(Cart)= 0.00019189 RMS(Int)= 0.03194652 - Iteration 93 RMS(Cart)= 0.00018958 RMS(Int)= 0.03186973 - Iteration 94 RMS(Cart)= 0.00018732 RMS(Int)= 0.03179385 - Iteration 95 RMS(Cart)= 0.00018510 RMS(Int)= 0.03171887 - Iteration 96 RMS(Cart)= 0.00018291 RMS(Int)= 0.03164478 - Iteration 97 RMS(Cart)= 0.00018077 RMS(Int)= 0.03157156 - Iteration 98 RMS(Cart)= 0.00017867 RMS(Int)= 0.03149919 - Iteration 99 RMS(Cart)= 0.00017660 RMS(Int)= 0.03142765 - Iteration100 RMS(Cart)= 0.00017457 RMS(Int)= 0.03135694 - New curvilinear step not converged. - ITry= 8 IFail=1 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01270266 RMS(Int)= 0.04580031 - Iteration 2 RMS(Cart)= 0.00097943 RMS(Int)= 0.04540798 - Iteration 3 RMS(Cart)= 0.00094796 RMS(Int)= 0.04502826 - Iteration 4 RMS(Cart)= 0.00091813 RMS(Int)= 0.04466049 - Iteration 5 RMS(Cart)= 0.00088982 RMS(Int)= 0.04430406 - Iteration 6 RMS(Cart)= 0.00086291 RMS(Int)= 0.04395840 - Iteration 7 RMS(Cart)= 0.00083733 RMS(Int)= 0.04362300 - Iteration 8 RMS(Cart)= 0.00081298 RMS(Int)= 0.04329735 - Iteration 9 RMS(Cart)= 0.00078977 RMS(Int)= 0.04298100 - Iteration 10 RMS(Cart)= 0.00076763 RMS(Int)= 0.04267352 - Iteration 11 RMS(Cart)= 0.00074650 RMS(Int)= 0.04237450 - Iteration 12 RMS(Cart)= 0.00072631 RMS(Int)= 0.04208358 - Iteration 13 RMS(Cart)= 0.00070700 RMS(Int)= 0.04180038 - Iteration 14 RMS(Cart)= 0.00068852 RMS(Int)= 0.04152459 - Iteration 15 RMS(Cart)= 0.00067082 RMS(Int)= 0.04125589 - Iteration 16 RMS(Cart)= 0.00065386 RMS(Int)= 0.04099399 - Iteration 17 RMS(Cart)= 0.00063759 RMS(Int)= 0.04073860 - Iteration 18 RMS(Cart)= 0.00062198 RMS(Int)= 0.04048947 - Iteration 19 RMS(Cart)= 0.00060698 RMS(Int)= 0.04024634 - Iteration 20 RMS(Cart)= 0.00059257 RMS(Int)= 0.04000899 - Iteration 21 RMS(Cart)= 0.00057871 RMS(Int)= 0.03977719 - Iteration 22 RMS(Cart)= 0.00056537 RMS(Int)= 0.03955074 - Iteration 23 RMS(Cart)= 0.00055253 RMS(Int)= 0.03932942 - Iteration 24 RMS(Cart)= 0.00054016 RMS(Int)= 0.03911307 - Iteration 25 RMS(Cart)= 0.00052824 RMS(Int)= 0.03890149 - Iteration 26 RMS(Cart)= 0.00051674 RMS(Int)= 0.03869451 - Iteration 27 RMS(Cart)= 0.00050564 RMS(Int)= 0.03849198 - Iteration 28 RMS(Cart)= 0.00049493 RMS(Int)= 0.03829374 - Iteration 29 RMS(Cart)= 0.00048459 RMS(Int)= 0.03809965 - Iteration 30 RMS(Cart)= 0.00047459 RMS(Int)= 0.03790956 - Iteration 31 RMS(Cart)= 0.00046493 RMS(Int)= 0.03772334 - Iteration 32 RMS(Cart)= 0.00045558 RMS(Int)= 0.03754087 - Iteration 33 RMS(Cart)= 0.00044653 RMS(Int)= 0.03736201 - Iteration 34 RMS(Cart)= 0.00043778 RMS(Int)= 0.03718667 - Iteration 35 RMS(Cart)= 0.00042930 RMS(Int)= 0.03701473 - Iteration 36 RMS(Cart)= 0.00042108 RMS(Int)= 0.03684607 - Iteration 37 RMS(Cart)= 0.00041312 RMS(Int)= 0.03668061 - Iteration 38 RMS(Cart)= 0.00040539 RMS(Int)= 0.03651824 - Iteration 39 RMS(Cart)= 0.00039790 RMS(Int)= 0.03635886 - Iteration 40 RMS(Cart)= 0.00039064 RMS(Int)= 0.03620240 - Iteration 41 RMS(Cart)= 0.00038358 RMS(Int)= 0.03604877 - Iteration 42 RMS(Cart)= 0.00037673 RMS(Int)= 0.03589788 - Iteration 43 RMS(Cart)= 0.00037008 RMS(Int)= 0.03574965 - Iteration 44 RMS(Cart)= 0.00036362 RMS(Int)= 0.03560402 - Iteration 45 RMS(Cart)= 0.00035733 RMS(Int)= 0.03546090 - Iteration 46 RMS(Cart)= 0.00035122 RMS(Int)= 0.03532023 - Iteration 47 RMS(Cart)= 0.00034528 RMS(Int)= 0.03518194 - Iteration 48 RMS(Cart)= 0.00033950 RMS(Int)= 0.03504596 - Iteration 49 RMS(Cart)= 0.00033387 RMS(Int)= 0.03491224 - Iteration 50 RMS(Cart)= 0.00032839 RMS(Int)= 0.03478072 - Iteration 51 RMS(Cart)= 0.00032306 RMS(Int)= 0.03465133 - Iteration 52 RMS(Cart)= 0.00031786 RMS(Int)= 0.03452402 - Iteration 53 RMS(Cart)= 0.00031280 RMS(Int)= 0.03439874 - Iteration 54 RMS(Cart)= 0.00030787 RMS(Int)= 0.03427543 - Iteration 55 RMS(Cart)= 0.00030306 RMS(Int)= 0.03415405 - Iteration 56 RMS(Cart)= 0.00029837 RMS(Int)= 0.03403455 - Iteration 57 RMS(Cart)= 0.00029380 RMS(Int)= 0.03391688 - Iteration 58 RMS(Cart)= 0.00028934 RMS(Int)= 0.03380100 - Iteration 59 RMS(Cart)= 0.00028498 RMS(Int)= 0.03368686 - Iteration 60 RMS(Cart)= 0.00028074 RMS(Int)= 0.03357442 - Iteration 61 RMS(Cart)= 0.00027659 RMS(Int)= 0.03346365 - Iteration 62 RMS(Cart)= 0.00027254 RMS(Int)= 0.03335450 - Iteration 63 RMS(Cart)= 0.00026858 RMS(Int)= 0.03324693 - Iteration 64 RMS(Cart)= 0.00026472 RMS(Int)= 0.03314091 - Iteration 65 RMS(Cart)= 0.00026094 RMS(Int)= 0.03303640 - Iteration 66 RMS(Cart)= 0.00025725 RMS(Int)= 0.03293337 - Iteration 67 RMS(Cart)= 0.00025364 RMS(Int)= 0.03283178 - Iteration 68 RMS(Cart)= 0.00025012 RMS(Int)= 0.03273161 - Iteration 69 RMS(Cart)= 0.00024667 RMS(Int)= 0.03263282 - Iteration 70 RMS(Cart)= 0.00024329 RMS(Int)= 0.03253538 - Iteration 71 RMS(Cart)= 0.00023999 RMS(Int)= 0.03243927 - Iteration 72 RMS(Cart)= 0.00023676 RMS(Int)= 0.03234444 - Iteration 73 RMS(Cart)= 0.00023360 RMS(Int)= 0.03225088 - Iteration 74 RMS(Cart)= 0.00023051 RMS(Int)= 0.03215857 - Iteration 75 RMS(Cart)= 0.00022748 RMS(Int)= 0.03206746 - Iteration 76 RMS(Cart)= 0.00022452 RMS(Int)= 0.03197754 - Iteration 77 RMS(Cart)= 0.00022161 RMS(Int)= 0.03188879 - Iteration 78 RMS(Cart)= 0.00021877 RMS(Int)= 0.03180118 - Iteration 79 RMS(Cart)= 0.00021598 RMS(Int)= 0.03171468 - Iteration 80 RMS(Cart)= 0.00021325 RMS(Int)= 0.03162927 - Iteration 81 RMS(Cart)= 0.00021057 RMS(Int)= 0.03154494 - Iteration 82 RMS(Cart)= 0.00020795 RMS(Int)= 0.03146166 - Iteration 83 RMS(Cart)= 0.00020538 RMS(Int)= 0.03137941 - Iteration 84 RMS(Cart)= 0.00020285 RMS(Int)= 0.03129817 - Iteration 85 RMS(Cart)= 0.00020038 RMS(Int)= 0.03121792 - Iteration 86 RMS(Cart)= 0.00019796 RMS(Int)= 0.03113864 - Iteration 87 RMS(Cart)= 0.00019558 RMS(Int)= 0.03106032 - Iteration 88 RMS(Cart)= 0.00019324 RMS(Int)= 0.03098293 - Iteration 89 RMS(Cart)= 0.00019095 RMS(Int)= 0.03090646 - Iteration 90 RMS(Cart)= 0.00018870 RMS(Int)= 0.03083088 - Iteration 91 RMS(Cart)= 0.00018650 RMS(Int)= 0.03075619 - Iteration 92 RMS(Cart)= 0.00018433 RMS(Int)= 0.03068237 - Iteration 93 RMS(Cart)= 0.00018221 RMS(Int)= 0.03060940 - Iteration 94 RMS(Cart)= 0.00018012 RMS(Int)= 0.03053727 - Iteration 95 RMS(Cart)= 0.00017807 RMS(Int)= 0.03046596 - Iteration 96 RMS(Cart)= 0.00017606 RMS(Int)= 0.03039545 - Iteration 97 RMS(Cart)= 0.00017408 RMS(Int)= 0.03032573 - Iteration 98 RMS(Cart)= 0.00017214 RMS(Int)= 0.03025680 - Iteration 99 RMS(Cart)= 0.00017023 RMS(Int)= 0.03018863 - Iteration100 RMS(Cart)= 0.00016835 RMS(Int)= 0.03012121 - New curvilinear step not converged. - ITry= 9 IFail=1 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01213036 RMS(Int)= 0.04295917 - Iteration 2 RMS(Cart)= 0.00090384 RMS(Int)= 0.04260358 - Iteration 3 RMS(Cart)= 0.00087546 RMS(Int)= 0.04225917 - Iteration 4 RMS(Cart)= 0.00084854 RMS(Int)= 0.04192535 - Iteration 5 RMS(Cart)= 0.00082297 RMS(Int)= 0.04160160 - Iteration 6 RMS(Cart)= 0.00079866 RMS(Int)= 0.04128741 - Iteration 7 RMS(Cart)= 0.00077553 RMS(Int)= 0.04098232 - Iteration 8 RMS(Cart)= 0.00075349 RMS(Int)= 0.04068590 - Iteration 9 RMS(Cart)= 0.00073247 RMS(Int)= 0.04039776 - Iteration 10 RMS(Cart)= 0.00071242 RMS(Int)= 0.04011751 - Iteration 11 RMS(Cart)= 0.00069326 RMS(Int)= 0.03984479 - Iteration 12 RMS(Cart)= 0.00067494 RMS(Int)= 0.03957929 - Iteration 13 RMS(Cart)= 0.00065741 RMS(Int)= 0.03932068 - Iteration 14 RMS(Cart)= 0.00064063 RMS(Int)= 0.03906867 - Iteration 15 RMS(Cart)= 0.00062454 RMS(Int)= 0.03882299 - Iteration 16 RMS(Cart)= 0.00060912 RMS(Int)= 0.03858339 - Iteration 17 RMS(Cart)= 0.00059432 RMS(Int)= 0.03834960 - Iteration 18 RMS(Cart)= 0.00058010 RMS(Int)= 0.03812141 - Iteration 19 RMS(Cart)= 0.00056644 RMS(Int)= 0.03789860 - Iteration 20 RMS(Cart)= 0.00055331 RMS(Int)= 0.03768095 - Iteration 21 RMS(Cart)= 0.00054067 RMS(Int)= 0.03746827 - Iteration 22 RMS(Cart)= 0.00052850 RMS(Int)= 0.03726038 - Iteration 23 RMS(Cart)= 0.00051678 RMS(Int)= 0.03705711 - Iteration 24 RMS(Cart)= 0.00050549 RMS(Int)= 0.03685828 - Iteration 25 RMS(Cart)= 0.00049459 RMS(Int)= 0.03666373 - Iteration 26 RMS(Cart)= 0.00048408 RMS(Int)= 0.03647332 - Iteration 27 RMS(Cart)= 0.00047393 RMS(Int)= 0.03628690 - Iteration 28 RMS(Cart)= 0.00046413 RMS(Int)= 0.03610434 - Iteration 29 RMS(Cart)= 0.00045466 RMS(Int)= 0.03592551 - Iteration 30 RMS(Cart)= 0.00044550 RMS(Int)= 0.03575027 - Iteration 31 RMS(Cart)= 0.00043665 RMS(Int)= 0.03557853 - Iteration 32 RMS(Cart)= 0.00042808 RMS(Int)= 0.03541015 - Iteration 33 RMS(Cart)= 0.00041978 RMS(Int)= 0.03524504 - Iteration 34 RMS(Cart)= 0.00041175 RMS(Int)= 0.03508308 - Iteration 35 RMS(Cart)= 0.00040396 RMS(Int)= 0.03492419 - Iteration 36 RMS(Cart)= 0.00039642 RMS(Int)= 0.03476827 - Iteration 37 RMS(Cart)= 0.00038910 RMS(Int)= 0.03461523 - Iteration 38 RMS(Cart)= 0.00038201 RMS(Int)= 0.03446498 - Iteration 39 RMS(Cart)= 0.00037512 RMS(Int)= 0.03431744 - Iteration 40 RMS(Cart)= 0.00036843 RMS(Int)= 0.03417253 - Iteration 41 RMS(Cart)= 0.00036194 RMS(Int)= 0.03403017 - Iteration 42 RMS(Cart)= 0.00035564 RMS(Int)= 0.03389029 - Iteration 43 RMS(Cart)= 0.00034951 RMS(Int)= 0.03375283 - Iteration 44 RMS(Cart)= 0.00034355 RMS(Int)= 0.03361771 - Iteration 45 RMS(Cart)= 0.00033776 RMS(Int)= 0.03348486 - Iteration 46 RMS(Cart)= 0.00033213 RMS(Int)= 0.03335424 - Iteration 47 RMS(Cart)= 0.00032664 RMS(Int)= 0.03322576 - Iteration 48 RMS(Cart)= 0.00032131 RMS(Int)= 0.03309939 - Iteration 49 RMS(Cart)= 0.00031612 RMS(Int)= 0.03297506 - Iteration 50 RMS(Cart)= 0.00031106 RMS(Int)= 0.03285273 - Iteration 51 RMS(Cart)= 0.00030613 RMS(Int)= 0.03273232 - Iteration 52 RMS(Cart)= 0.00030133 RMS(Int)= 0.03261381 - Iteration 53 RMS(Cart)= 0.00029665 RMS(Int)= 0.03249714 - Iteration 54 RMS(Cart)= 0.00029209 RMS(Int)= 0.03238227 - Iteration 55 RMS(Cart)= 0.00028764 RMS(Int)= 0.03226914 - Iteration 56 RMS(Cart)= 0.00028330 RMS(Int)= 0.03215772 - Iteration 57 RMS(Cart)= 0.00027907 RMS(Int)= 0.03204797 - Iteration 58 RMS(Cart)= 0.00027494 RMS(Int)= 0.03193984 - Iteration 59 RMS(Cart)= 0.00027090 RMS(Int)= 0.03183329 - Iteration 60 RMS(Cart)= 0.00026697 RMS(Int)= 0.03172830 - Iteration 61 RMS(Cart)= 0.00026312 RMS(Int)= 0.03162482 - Iteration 62 RMS(Cart)= 0.00025937 RMS(Int)= 0.03152282 - Iteration 63 RMS(Cart)= 0.00025570 RMS(Int)= 0.03142226 - Iteration 64 RMS(Cart)= 0.00025211 RMS(Int)= 0.03132311 - Iteration 65 RMS(Cart)= 0.00024861 RMS(Int)= 0.03122534 - Iteration 66 RMS(Cart)= 0.00024518 RMS(Int)= 0.03112891 - Iteration 67 RMS(Cart)= 0.00024183 RMS(Int)= 0.03103381 - Iteration 68 RMS(Cart)= 0.00023855 RMS(Int)= 0.03093999 - Iteration 69 RMS(Cart)= 0.00023535 RMS(Int)= 0.03084743 - Iteration 70 RMS(Cart)= 0.00023221 RMS(Int)= 0.03075611 - Iteration 71 RMS(Cart)= 0.00022914 RMS(Int)= 0.03066600 - Iteration 72 RMS(Cart)= 0.00022614 RMS(Int)= 0.03057707 - Iteration 73 RMS(Cart)= 0.00022320 RMS(Int)= 0.03048929 - Iteration 74 RMS(Cart)= 0.00022032 RMS(Int)= 0.03040265 - Iteration 75 RMS(Cart)= 0.00021750 RMS(Int)= 0.03031711 - Iteration 76 RMS(Cart)= 0.00021474 RMS(Int)= 0.03023266 - Iteration 77 RMS(Cart)= 0.00021203 RMS(Int)= 0.03014928 - Iteration 78 RMS(Cart)= 0.00020938 RMS(Int)= 0.03006694 - Iteration 79 RMS(Cart)= 0.00020678 RMS(Int)= 0.02998562 - Iteration 80 RMS(Cart)= 0.00020424 RMS(Int)= 0.02990530 - Iteration 81 RMS(Cart)= 0.00020174 RMS(Int)= 0.02982597 - Iteration 82 RMS(Cart)= 0.00019929 RMS(Int)= 0.02974759 - Iteration 83 RMS(Cart)= 0.00019689 RMS(Int)= 0.02967017 - Iteration 84 RMS(Cart)= 0.00019454 RMS(Int)= 0.02959366 - Iteration 85 RMS(Cart)= 0.00019223 RMS(Int)= 0.02951807 - Iteration 86 RMS(Cart)= 0.00018997 RMS(Int)= 0.02944336 - Iteration 87 RMS(Cart)= 0.00018774 RMS(Int)= 0.02936954 - Iteration 88 RMS(Cart)= 0.00018556 RMS(Int)= 0.02929656 - Iteration 89 RMS(Cart)= 0.00018342 RMS(Int)= 0.02922443 - Iteration 90 RMS(Cart)= 0.00018132 RMS(Int)= 0.02915313 - Iteration 91 RMS(Cart)= 0.00017926 RMS(Int)= 0.02908264 - Iteration 92 RMS(Cart)= 0.00017723 RMS(Int)= 0.02901294 - Iteration 93 RMS(Cart)= 0.00017524 RMS(Int)= 0.02894403 - Iteration 94 RMS(Cart)= 0.00017329 RMS(Int)= 0.02887589 - Iteration 95 RMS(Cart)= 0.00017137 RMS(Int)= 0.02880850 - Iteration 96 RMS(Cart)= 0.00016949 RMS(Int)= 0.02874185 - Iteration 97 RMS(Cart)= 0.00016763 RMS(Int)= 0.02867593 - Iteration 98 RMS(Cart)= 0.00016582 RMS(Int)= 0.02861072 - Iteration 99 RMS(Cart)= 0.00016403 RMS(Int)= 0.02854622 - Iteration100 RMS(Cart)= 0.00016227 RMS(Int)= 0.02848241 - New curvilinear step not converged. - ITry=10 IFail=1 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 1.82D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03915189 RMS(Int)= 0.06261637 XScale= 4.97849366 - RedQX1 iteration 1 Try 2 RMS(Cart)= 0.03914916 RMS(Int)= 0.04677097 XScale= 2.46949501 - RedQX1 iteration 1 Try 3 RMS(Cart)= 0.03914716 RMS(Int)= 0.38524058 XScale= 0.20566560 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.02348830 RMS(Int)= 0.04270549 XScale= 1.60885018 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.02350073 RMS(Int)= 0.35894271 XScale= 0.22018725 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.01880058 RMS(Int)= 0.35915905 XScale= 0.22030903 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00376012 RMS(Int)= 0.35845732 XScale= 0.22156662 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00075202 RMS(Int)= 0.04190946 XScale= 1.62004273 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00075201 RMS(Int)= 0.04020243 XScale= 1.66698369 - RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00075194 RMS(Int)= 0.36356101 XScale= 0.21850033 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00073991 RMS(Int)= 0.36350753 XScale= 0.21853351 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00014798 RMS(Int)= 0.03983081 XScale= 1.67819492 - RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00014798 RMS(Int)= 0.03911446 XScale= 1.70473209 - RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00014797 RMS(Int)= 0.36589134 XScale= 0.21710791 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00014750 RMS(Int)= 0.36586776 XScale= 0.21712209 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.03897116 XScale= 1.71025625 - RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.03876076 XScale= 1.71894902 - RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00002950 RMS(Int)= 0.03826036 XScale= 1.74189860 - RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00002950 RMS(Int)= 0.37055816 XScale= 0.21434210 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.37055717 XScale= 0.21434268 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.03816026 XScale= 1.74669474 - RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.03791485 XScale= 1.75910710 - RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.37220135 XScale= 0.21338499 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.37220127 XScale= 0.21338503 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.03786442 XScale= 1.76173113 - RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.03774251 XScale= 1.76825208 - RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.37307998 XScale= 0.21287650 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.37307997 XScale= 0.21287651 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.03771707 XScale= 1.76963615 - RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.03766387 XScale= 1.77256618 - RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.37333936 XScale= 0.21272685 - RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.37333935 XScale= 0.21272685 - RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.03765285 XScale= 1.77317796 - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83600 0.00106 -0.02412 0.00608 -0.00851 1.82749 - R2 1.80924 0.01405 -0.03949 0.05173 0.00662 1.81586 - R3 3.43623 0.00470 0.11220 0.05326 0.08942 3.52566 - R4 4.01321 -0.00353 0.03200 0.01286 0.02559 4.03880 - R5 4.16482 0.00049 0.10767 0.10076 0.11091 4.27573 - R6 3.58942 0.00614 0.13014 0.12270 0.13447 3.72389 - R7 1.84641 -0.00253 0.00708 -0.00949 0.00019 1.84660 - R8 1.82835 0.00770 0.02905 -0.01669 0.00677 1.83511 - R9 3.31313 0.00504 0.08556 0.05888 0.07660 3.38973 - R10 3.22583 0.00854 0.13327 0.10483 0.13058 3.35640 - R11 3.68429 0.00238 0.07731 0.08846 0.08792 3.77221 - R12 4.10488 0.00250 0.09129 0.06984 0.08588 4.19076 - R13 1.83022 0.00010 0.01187 -0.01147 0.00040 1.83062 - R14 1.83165 -0.00052 0.02595 -0.03000 -0.00172 1.82992 - R15 5.18220 0.00445 0.11214 0.13935 0.13452 5.31672 - R16 4.25496 0.00354 0.08154 0.08491 0.08909 4.34405 - R17 1.83995 -0.00128 0.01191 -0.01782 -0.00156 1.83840 - R18 1.83852 -0.00022 -0.00350 0.00365 0.00142 1.83994 - R19 3.85359 -0.00121 0.03931 0.06433 0.05878 3.91237 - R20 3.86186 0.00133 0.04019 0.00038 0.03248 3.89434 - R21 3.90150 0.00232 0.08564 0.08407 0.10061 4.00211 - R22 1.83839 -0.00038 -0.00715 0.00544 -0.00018 1.83821 - R23 1.83364 -0.00020 -0.00652 0.00679 0.00101 1.83464 - R24 3.69571 0.00216 0.05198 0.04661 0.05330 3.74901 - R25 1.84374 0.00393 0.04579 -0.03693 0.00963 1.85337 - R26 1.85301 -0.00354 -0.01903 0.00960 -0.00545 1.84756 - R27 4.40451 0.00183 0.07444 0.05174 0.06768 4.47220 - R28 1.83247 0.00084 -0.00397 0.00731 0.00329 1.83577 - R29 1.83666 0.00035 0.00449 -0.00397 0.00041 1.83707 - R30 3.81364 0.00016 0.01610 0.02136 0.02333 3.83697 - R31 3.64532 0.00286 0.08834 0.07893 0.09170 3.73702 - R32 1.85901 0.00020 0.03758 -0.03880 -0.00061 1.85840 - R33 1.83248 0.00047 -0.00264 0.00459 0.00172 1.83420 - R34 1.83911 0.00420 0.03214 -0.02917 0.00446 1.84357 - R35 1.82955 0.00923 -0.07790 0.06178 -0.00818 1.82137 - R36 4.37834 0.02297 0.15783 0.14000 0.16395 4.54229 - R37 4.24917 0.00441 0.11704 0.12937 0.13595 4.38512 - R38 1.85202 0.00394 0.01937 -0.02369 0.00003 1.85205 - R39 1.83469 0.00140 0.03530 -0.03867 -0.00105 1.83365 - R40 1.84751 -0.00091 0.02695 -0.02549 0.00683 1.85434 - R41 1.83509 -0.00097 0.00598 -0.01246 0.00367 1.83876 - R42 1.83865 0.00003 -0.00786 0.00935 0.00651 1.84515 - R43 1.83475 -0.00049 -0.00249 0.00126 0.00531 1.84006 - A1 1.88235 -0.00362 -0.00298 -0.03170 -0.01808 1.86427 - A2 2.34437 -0.00038 0.00382 -0.02475 -0.01077 2.33360 - A3 1.97994 0.00401 0.00210 0.05914 0.03170 2.01164 - A4 2.90201 -0.00554 -0.01626 -0.01104 -0.01465 2.88736 - A5 2.76681 -0.00164 0.03505 0.03240 0.03495 2.80176 - A6 2.35478 -0.00009 0.00535 0.01284 0.00825 2.36303 - A7 1.54523 -0.00074 -0.04058 -0.02510 -0.03418 1.51106 - A8 3.00016 -0.00343 -0.02839 0.04036 0.00609 3.00625 - A9 1.73593 0.00412 0.06787 -0.01550 0.02706 1.76299 - A10 2.03626 -0.00456 -0.03751 0.02347 -0.00711 2.02914 - A11 2.68485 -0.00161 -0.01541 -0.01564 -0.01509 2.66976 - A12 2.78812 0.00012 0.00940 0.02340 0.01692 2.80504 - A13 2.21996 -0.00038 0.00791 0.01382 0.01081 2.23076 - A14 0.97720 0.00054 -0.00043 -0.01235 -0.00651 0.97069 - A15 1.86882 -0.00170 -0.02435 -0.01234 -0.01924 1.84958 - A16 1.31309 0.00088 0.00489 -0.00369 0.00091 1.31399 - A17 3.05787 0.00176 0.03942 0.03493 0.03885 3.09671 - A18 1.82929 -0.00094 -0.01143 0.00524 -0.00344 1.82585 - A19 1.77911 -0.00034 -0.02221 -0.01915 -0.02012 1.75898 - A20 1.79731 0.00031 0.00572 -0.00233 0.00206 1.79937 - A21 2.23774 -0.00038 0.01216 0.01902 0.01656 2.25431 - A22 2.63594 -0.00119 -0.01492 -0.01601 -0.01662 2.61932 - A23 1.68581 0.00061 0.00445 0.00375 0.00319 1.68900 - A24 1.39276 0.00122 -0.00579 -0.01482 -0.01317 1.37959 - A25 1.82822 0.00032 0.01363 -0.01017 0.00183 1.83005 - A26 2.12675 -0.00066 -0.00778 -0.00452 -0.00651 2.12024 - A27 1.64334 -0.00174 -0.01315 -0.00135 -0.00768 1.63566 - A28 2.45246 0.00234 0.01553 -0.00062 0.00761 2.46007 - A29 2.37920 -0.00457 -0.04506 -0.01854 -0.03424 2.34496 - A30 2.19754 -0.00059 -0.00909 0.01826 0.00478 2.20232 - A31 1.68348 0.00521 0.06469 0.00860 0.03792 1.72140 - A32 2.51388 -0.00433 0.00294 0.04579 0.02544 2.53932 - A33 1.30585 0.00172 0.02092 -0.00718 0.00718 1.31303 - A34 2.04498 -0.00025 0.02769 0.02796 0.02836 2.07334 - A35 1.96668 -0.00092 -0.00584 0.00652 -0.00026 1.96642 - A36 1.07198 -0.00077 -0.01602 0.00201 -0.00635 1.06562 - A37 2.38619 -0.00206 -0.03768 -0.02748 -0.03410 2.35209 - A38 1.59780 0.00059 0.03406 0.01686 0.02661 1.62442 - A39 2.04843 0.00060 0.03914 0.01862 0.02754 2.07597 - A40 1.31652 -0.00126 -0.02088 -0.02772 -0.02617 1.29035 - A41 1.88660 -0.00164 -0.02028 -0.01540 -0.01834 1.86825 - A42 3.11378 -0.00025 0.02760 0.02521 0.02782 3.14159 - A43 1.84149 -0.00083 -0.02939 -0.00129 -0.01636 1.82513 - A44 1.84719 0.00144 -0.00248 0.00684 0.00405 1.85124 - A45 1.82408 0.00132 0.02725 0.02597 0.02842 1.85250 - A46 1.83992 -0.00043 -0.00788 -0.00517 -0.00713 1.83279 - A47 2.10413 0.00056 -0.00241 -0.01174 -0.00764 2.09649 - A48 1.67627 0.00808 0.11220 -0.00185 0.05840 1.73467 - A49 2.00735 -0.00703 -0.06939 0.00033 -0.03740 1.96995 - A50 1.58714 -0.00618 -0.05228 0.02068 -0.01730 1.56984 - A51 2.57624 -0.00116 -0.03117 0.00673 -0.01379 2.56245 - A52 2.84812 -0.00119 -0.02018 0.00792 -0.01017 2.83795 - A53 2.51767 0.00119 0.01338 0.01287 0.01221 2.52988 - A54 1.80461 0.00659 0.03106 -0.01785 0.00722 1.81183 - A55 2.21559 -0.00995 -0.04390 -0.04806 -0.04898 2.16661 - A56 2.64365 -0.00007 0.01818 0.03214 0.02672 2.67037 - A57 1.84598 0.00040 0.01165 -0.02332 -0.00434 1.84164 - A58 2.50130 0.00125 0.05241 0.04659 0.05197 2.55327 - A59 2.16490 0.00114 0.03941 0.03249 0.03850 2.20341 - A60 1.83392 0.00052 0.00867 -0.00761 0.00056 1.83448 - A61 1.41313 0.00055 0.02992 0.01960 0.02545 1.43858 - A62 2.86040 -0.00061 0.01014 0.00762 0.01005 2.87044 - A63 1.61631 0.00007 0.01450 0.00744 0.01004 1.62634 - A64 2.58386 -0.00020 0.00687 0.00389 0.00728 2.59114 - A65 1.47528 -0.00112 -0.02018 -0.01302 -0.01643 1.45886 - A66 3.77219 -0.00044 0.03036 0.00797 0.01995 3.79213 - A67 2.82037 0.00209 0.00630 0.02039 0.01384 2.83421 - A68 2.88671 0.00167 0.04338 0.03033 0.03965 2.92636 - A69 3.22039 -0.00060 0.00641 0.00790 0.00747 3.22787 - D1 3.01392 -0.00021 0.02041 0.02710 0.02565 3.03958 - D2 0.32630 -0.00101 0.01220 0.00463 0.00999 0.33629 - D3 0.86438 0.00074 0.03212 0.01479 0.02453 0.88891 - D4 2.48595 0.00129 0.07406 0.05805 0.06988 2.55583 - D5 -2.62622 0.00057 0.03927 0.01342 0.02742 -2.59880 - D6 -1.00465 0.00112 0.08122 0.05668 0.07277 -0.93188 - D7 -0.07488 0.00080 0.04504 0.03824 0.03862 -0.03626 - D8 3.13124 -0.00014 0.02750 0.02010 0.02664 -3.12531 - D9 -2.74412 0.00144 0.03743 0.03303 0.03215 -2.71197 - D10 0.46200 0.00051 0.01988 0.01489 0.02017 0.48217 - D11 -2.95335 0.00039 0.01334 0.01283 0.01340 -2.93995 - D12 -3.03959 -0.00005 -0.00132 -0.01849 -0.01004 -3.04963 - D13 -1.03661 -0.00171 -0.02627 -0.01483 -0.02185 -1.05846 - D14 0.16783 0.00018 0.03011 0.02934 0.03381 0.20164 - D15 -0.88717 0.00066 -0.02600 -0.02212 -0.02532 -0.91249 - D16 2.41624 0.00109 0.01809 0.01193 0.01865 2.43489 - D17 0.72377 0.00059 -0.04054 -0.05352 -0.04908 0.67469 - D18 -1.16933 -0.00139 -0.05715 -0.04996 -0.05499 -1.22432 - D19 1.94924 -0.00202 -0.06693 -0.04818 -0.06006 1.88918 - D20 1.13959 0.00049 -0.00241 0.00199 -0.00280 1.13679 - D21 2.73867 0.00117 0.02502 0.02216 0.02249 2.76116 - D22 -1.83799 0.00103 0.04336 0.03597 0.04252 -1.79547 - D23 -0.23891 0.00171 0.07079 0.05615 0.06780 -0.17111 - D24 1.55849 -0.00064 -0.00002 0.00564 0.00287 1.56135 - D25 -3.12562 0.00004 0.02740 0.02582 0.02815 -3.09747 - D26 -2.04604 0.00135 0.05941 0.01974 0.04171 -2.00433 - D27 -2.50230 0.00036 0.03506 0.00820 0.02422 -2.47808 - D28 1.69129 0.00121 0.02948 0.03565 0.03217 1.72346 - D29 -1.21316 0.00036 0.03470 0.02564 0.03185 -1.18131 - D30 1.63135 0.00075 0.02526 0.01057 0.01897 1.65032 - D31 -3.06560 0.00003 0.01283 0.01623 0.01540 -3.05021 - D32 -0.22110 0.00042 0.00339 0.00116 0.00252 -0.21858 - D33 0.71296 0.00109 0.06183 0.03759 0.05005 0.76300 - D34 -2.14221 -0.00012 -0.00934 -0.01559 -0.01311 -2.15532 - D35 -2.85925 0.00141 0.07361 0.06315 0.06961 -2.78964 - D36 0.56877 0.00020 0.00244 0.00997 0.00645 0.57522 - D37 3.05627 0.00147 0.03082 0.02796 0.03089 3.08716 - D38 -0.00900 -0.00018 -0.00533 -0.00443 -0.00485 -0.01386 - D39 2.57931 -0.00107 -0.03380 -0.05360 -0.04405 2.53526 - D40 -1.64150 -0.00043 -0.03221 -0.03798 -0.02927 -1.67077 - D41 -3.05965 0.00090 0.02534 0.03510 0.03205 -3.02760 - D42 0.02089 0.00043 0.01263 0.01074 0.01214 0.03303 - D43 1.79890 -0.00048 -0.02125 0.00465 -0.00844 1.79046 - D44 2.51358 -0.00007 -0.03336 -0.04000 -0.13320 2.38038 - D45 1.14020 0.00080 0.03524 0.02870 0.02748 1.16769 - D46 -2.06244 0.00033 0.02254 0.00433 0.00757 -2.05486 - D47 -0.28443 -0.00058 -0.01134 -0.00175 -0.01301 -0.29743 - D48 0.43026 -0.00017 -0.02346 -0.04640 -0.13777 0.29249 - D49 0.02544 0.00053 0.01541 0.01325 0.01499 0.04042 - D50 3.03853 -0.00210 -0.05841 -0.04491 -0.05685 2.98167 - D51 -1.28549 -0.00130 -0.04156 -0.03619 -0.04348 -1.32897 - D52 0.04079 -0.00054 -0.01408 0.00854 -0.00481 0.03598 - D53 -2.64779 0.00122 0.04588 0.06026 0.05222 -2.59557 - D54 -3.10255 0.00136 0.04292 0.06379 0.05392 -3.04863 - D55 0.25911 -0.00091 -0.02068 -0.01746 -0.02045 0.23866 - D56 -0.19564 -0.00077 -0.02364 -0.01394 -0.01875 -0.21439 - D57 -1.69778 -0.00074 -0.02526 -0.02250 -0.02501 -1.72279 - D58 1.92086 0.00013 0.00029 0.00261 0.00222 1.92308 - D59 0.43043 0.00025 0.00527 0.00014 0.00279 0.43322 - D60 2.31628 0.00001 0.00398 0.00096 0.00281 2.31909 - D61 -3.11292 -0.00059 -0.01730 -0.02166 -0.02111 -3.13404 - D62 -1.22708 -0.00082 -0.01860 -0.02083 -0.02109 -1.24817 - D63 2.65658 0.00009 -0.00395 -0.01511 -0.00343 2.65315 - D64 -0.71739 0.00082 0.04951 0.03052 0.04719 -0.67020 - D65 -0.47932 -0.00014 -0.00242 -0.01071 -0.00678 -0.48610 - D66 -2.46096 -0.00056 -0.04055 -0.03801 -0.04011 -2.50106 - D67 2.85993 0.00011 -0.03734 -0.04279 -0.04362 2.81631 - D68 0.87829 -0.00031 -0.07547 -0.07009 -0.07695 0.80135 - D69 -2.36839 0.00139 0.05358 0.05711 0.05858 -2.30981 - D70 -1.93419 0.00129 0.05016 0.05710 0.05573 -1.87846 - D71 0.65044 0.00116 0.05692 0.06110 0.06309 0.71353 - D72 -0.90228 0.00290 0.08562 0.06194 0.07747 -0.82481 - D73 -0.46808 0.00280 0.08221 0.06193 0.07462 -0.39346 - D74 2.11655 0.00266 0.08896 0.06593 0.08198 2.19853 - D75 0.06926 0.00021 0.00766 0.02462 0.01657 0.08583 - D76 -0.00897 -0.00018 -0.00541 -0.00443 -0.00504 -0.01401 - D77 -1.84372 0.00166 0.01572 0.01760 0.01627 -1.82745 - D78 -3.13310 -0.00001 -0.02066 -0.01906 -0.02251 3.12758 - D79 -0.38884 -0.00125 -0.07606 -0.07639 -0.08581 -0.47465 - D80 0.31154 -0.00039 -0.01038 0.00631 0.08902 0.40055 - D81 2.79965 -0.00096 -0.05265 -0.04088 -0.05174 2.74791 - D82 0.85142 0.00116 0.04894 0.04885 0.05105 0.90247 - D83 1.33192 -0.00273 -0.06106 -0.04481 -0.05218 1.27974 - D84 -2.11979 -0.00249 0.02780 -0.01168 0.00635 -2.11344 - D85 -0.19184 -0.00206 -0.09482 -0.02381 -0.05759 -0.24943 - D86 1.81028 0.00414 0.11406 0.05691 0.08461 1.89489 - D87 0.59206 0.00039 0.00367 -0.00356 -0.00315 0.58891 - D88 -2.62666 -0.00049 -0.00952 -0.00474 -0.00735 -2.63401 - D89 -2.11148 -0.00009 -0.00886 -0.01430 -0.01346 -2.12494 - D90 2.00336 0.00147 0.03574 0.03514 0.03763 2.04099 - D91 3.05597 -0.00011 0.02330 0.02886 0.02754 3.08351 - D92 1.55245 0.00152 0.02950 0.03652 0.03669 1.58914 - Item Value Threshold Converged? - Maximum Force 0.022965 0.000450 NO - RMS Force 0.003025 0.000300 NO - Maximum Displacement 0.399574 0.001800 NO - RMS Displacement 0.103688 0.001200 NO - Predicted change in Energy=-1.239693D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:00:45 2024, MaxMem= 13421772800 cpu: 46.8 elap: 2.9 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.088282 3.127956 0.068790 - 2 1 0 -0.127225 3.204221 -0.007172 - 3 1 0 -1.305412 2.202093 -0.069007 - 4 8 0 -1.273197 -0.050593 0.140305 - 5 1 0 -0.308639 0.008324 -0.004741 - 6 1 0 -1.390258 -1.011202 0.221299 - 7 8 0 1.336952 1.215885 -0.759527 - 8 1 0 2.303383 1.279525 -0.779144 - 9 1 0 1.124722 0.305086 -1.010751 - 10 8 0 2.561992 -4.091614 0.360235 - 11 1 0 3.520100 -3.942616 0.439238 - 12 1 0 2.299292 -4.324394 1.268422 - 13 8 0 -2.777072 -3.176265 -0.368763 - 14 1 0 -1.854464 -2.897965 -0.236220 - 15 1 0 -3.038118 -3.582035 0.473708 - 16 8 0 0.098308 -2.601993 -0.192880 - 17 1 0 1.049939 -2.720834 0.012456 - 18 1 0 -0.011260 -3.346741 -0.816749 - 19 8 0 1.889122 3.902007 -0.130594 - 20 1 0 2.749520 3.481995 -0.294949 - 21 1 0 1.714672 4.423937 -0.931970 - 22 8 0 -3.591576 1.276191 0.774491 - 23 1 0 -2.671332 0.963042 0.625452 - 24 1 0 -3.853177 1.694695 -0.061283 - 25 8 0 -2.230718 6.558100 -0.739675 - 26 1 0 -1.284742 6.501234 -0.508070 - 27 1 0 -2.223707 7.389969 -1.226409 - 28 8 0 -3.450037 4.562463 -0.184371 - 29 1 0 -2.499877 4.322256 -0.179947 - 30 1 0 -3.825318 4.036378 0.539457 - 31 8 0 1.941749 6.758109 0.359664 - 32 1 0 2.287613 5.840530 0.323294 - 33 1 0 2.715231 7.333319 0.226805 - 34 8 0 0.087193 -5.720162 -0.188239 - 35 1 0 0.976084 -5.348427 -0.029905 - 36 1 0 0.111081 -6.054492 -1.102450 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.967066 0.000000 - 3 H 0.960913 1.547969 0.000000 - 4 O 3.184726 3.453811 2.262619 0.000000 - 5 H 3.216418 3.201042 2.410458 0.977180 0.000000 - 6 H 4.152960 4.406500 3.227499 0.971100 1.503472 - 7 O 3.197481 2.581343 2.903707 3.037522 2.176206 - 8 H 3.954628 3.195035 3.791943 3.925114 3.006379 - 9 H 3.745850 3.313537 3.223519 2.683552 1.776133 - 10 O 8.095161 7.784349 7.399447 5.575562 5.018290 - 11 H 8.447923 8.036140 7.829517 6.181658 5.519628 - 12 H 8.273590 8.012189 7.574803 5.683370 5.214854 - 13 O 6.541151 6.918312 5.584118 3.505798 4.045650 - 14 H 6.082087 6.346061 5.132252 2.930387 3.299950 - 15 H 6.999271 7.399852 6.062421 3.961968 4.535377 - 16 O 5.857369 5.813559 5.006497 2.915764 2.648539 - 17 H 6.227640 6.040892 5.457979 3.541679 3.048661 - 18 H 6.623130 6.601816 5.746609 3.656916 3.464716 - 19 O 3.082831 2.137240 3.619192 5.069190 4.472892 - 20 H 3.871224 2.904417 4.258131 5.371301 4.637127 - 21 H 3.246173 2.394899 3.847363 5.486214 4.944813 - 22 O 3.192730 4.041043 2.606785 2.745438 3.604492 - 23 H 2.739118 3.448996 1.970598 1.793768 2.625061 - 24 H 3.117017 4.020487 2.597810 3.121372 3.925658 - 25 O 3.704682 4.026133 4.503418 6.735431 6.865426 - 26 H 3.427881 3.530019 4.321552 6.583840 6.585134 - 27 H 4.596900 4.837588 5.394154 7.624522 7.723253 - 28 O 2.774849 3.594064 3.191249 5.111197 5.535415 - 29 H 1.865696 2.628560 2.436010 4.552923 4.841717 - 30 H 2.922007 3.829775 3.175650 4.834870 5.374792 - 31 O 4.737480 4.128601 5.611158 7.532756 7.124369 - 32 H 4.338144 3.590372 5.128542 6.886085 6.392398 - 33 H 5.672457 5.018342 6.525531 8.392687 7.927985 - 34 O 8.929558 8.928795 8.044607 5.839745 5.745078 - 35 H 8.724701 8.623549 7.887783 5.758063 5.508715 - 36 H 9.334218 9.326317 8.440715 6.285497 6.175668 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.655080 0.000000 - 8 H 4.459967 0.968723 0.000000 - 9 H 3.094460 0.968354 1.546744 0.000000 - 10 O 5.012835 5.560947 5.496745 4.824554 0.000000 - 11 H 5.722962 5.728289 5.498692 5.087561 0.972838 - 12 H 5.068183 5.977739 5.966276 5.292100 0.973653 - 13 O 2.637977 6.030661 6.770044 5.268391 5.465794 - 14 H 1.996167 5.232852 5.918942 4.442407 4.613636 - 15 H 3.064039 6.609246 7.330487 5.885793 5.624391 - 16 O 2.217653 4.053581 4.502471 3.189599 2.931663 - 17 H 2.986807 4.021951 4.266219 3.195111 2.070337 - 18 H 2.904121 4.757994 5.173135 3.829351 2.926047 - 19 O 5.917583 2.813486 2.733064 3.781115 8.036893 - 20 H 6.131321 2.710431 2.298773 3.639381 7.604209 - 21 H 6.364853 3.234812 3.202696 4.161632 8.654615 - 22 O 3.222420 5.162096 6.096256 5.135523 8.176266 - 23 H 2.387913 4.248345 5.178884 4.185701 7.280629 - 24 H 3.669837 5.258730 6.212159 5.254710 8.649476 - 25 O 7.676209 6.424012 6.958663 7.101595 11.730144 - 26 H 7.548497 5.905203 6.341479 6.667117 11.303086 - 27 H 8.565640 7.142520 7.617881 7.839264 12.539821 - 28 O 5.955922 5.869042 6.650810 6.303696 10.551499 - 29 H 5.462420 4.970584 5.717390 5.474085 9.833998 - 30 H 5.613271 6.024248 6.848352 6.389725 10.338960 - 31 O 8.454798 5.686354 5.607366 6.647337 10.867438 - 32 H 7.777105 4.843924 4.692375 5.811465 9.936002 - 33 H 9.299791 6.347874 6.150608 7.311452 11.426740 - 34 O 4.952261 7.070857 7.365887 6.169004 3.012909 - 35 H 4.947140 6.614587 6.800943 5.739892 2.060798 - 36 H 5.425966 7.380971 7.661496 6.440505 3.464001 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.524359 0.000000 - 13 O 6.394883 5.456010 0.000000 - 14 H 5.516654 4.642450 0.972741 0.000000 - 15 H 6.568213 5.447073 0.970851 1.540450 0.000000 - 16 O 3.729009 3.153792 2.937436 1.975549 3.352907 - 17 H 2.788654 2.389506 3.872823 2.920406 4.203168 - 18 H 3.795138 3.262269 2.807039 1.983889 3.298865 - 19 O 8.032615 8.354589 8.481275 7.763067 8.980744 - 20 H 7.500511 7.974116 8.653386 7.867910 9.164502 - 21 H 8.668274 9.039734 8.846244 8.175148 9.415972 - 22 O 8.827472 8.143269 4.668491 4.632782 4.898892 - 23 H 7.901517 7.285430 4.258346 4.039446 4.562377 - 24 H 9.294891 8.709214 4.997879 5.011784 5.366043 - 25 O 12.030244 11.957513 9.756738 9.476929 10.244341 - 26 H 11.535072 11.541032 9.792877 9.420372 10.281562 - 27 H 12.813789 12.802656 10.615417 10.342069 11.132769 - 28 O 11.013994 10.683708 7.770122 7.629320 8.181417 - 29 H 10.243613 9.994716 7.506018 7.249228 7.949515 - 30 H 10.845715 10.389645 7.344787 7.250589 7.659257 - 31 O 10.816794 11.125446 11.022235 10.392597 11.477398 - 32 H 9.861156 10.208774 10.364968 9.686647 10.824544 - 33 H 11.306620 11.711543 11.873140 11.214975 12.341270 - 34 O 3.916407 2.993896 3.835104 3.425950 3.844129 - 35 H 2.944217 2.117824 4.349632 3.749578 4.414474 - 36 H 4.296305 3.660949 4.142936 3.818035 4.302879 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.980759 0.000000 - 18 H 0.977685 1.485087 0.000000 - 19 O 6.746326 6.677329 7.525066 0.000000 - 20 H 6.637337 6.438801 7.384160 0.971447 0.000000 - 21 H 7.247246 7.237511 7.960876 0.972135 1.537518 - 22 O 5.439793 6.172565 6.059885 6.144277 6.798439 - 23 H 4.588032 5.272055 5.265943 5.477852 6.047966 - 24 H 5.838927 6.598703 6.383348 6.152319 6.844315 - 25 O 9.467346 9.870513 10.150754 4.939524 5.870518 - 26 H 9.213083 9.527235 9.934770 4.119694 5.043461 - 27 H 10.310152 10.699527 10.969945 5.502913 6.393190 - 28 O 7.995014 8.563582 8.647577 5.380122 6.293978 - 29 H 7.395671 7.889444 8.087784 4.409349 5.317465 - 30 H 7.745910 8.348998 8.420022 5.755158 6.650720 - 31 O 9.555893 9.527132 10.358870 2.898352 3.437141 - 32 H 8.737029 8.655946 9.538892 2.030438 2.481586 - 33 H 10.282745 10.193387 11.071876 3.547406 3.886657 - 34 O 3.118193 3.156442 2.457203 9.789608 9.580139 - 35 H 2.887898 2.628972 2.366584 9.295930 9.010642 - 36 H 3.570327 3.638371 2.725529 10.160601 9.927638 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.401296 0.000000 - 23 H 5.800033 0.983425 0.000000 - 24 H 6.261613 0.970618 1.550380 0.000000 - 25 O 4.489737 5.660671 5.776018 5.171585 0.000000 - 26 H 3.673056 5.853847 5.820573 5.468024 0.975575 - 27 H 4.939117 6.576698 6.703369 6.037287 0.963828 - 28 O 5.220375 3.426228 3.770680 2.898580 2.403678 - 29 H 4.282324 3.373615 3.458668 2.957969 2.320504 - 30 H 5.745154 2.780020 3.283972 2.417673 3.246230 - 31 O 2.677358 7.800077 7.411745 7.706914 4.319495 - 32 H 1.977545 7.456650 6.962206 7.419241 4.696821 - 33 H 3.287610 8.761540 8.351910 8.661470 5.098771 - 34 O 10.300707 7.962986 7.275766 8.397782 12.507299 - 35 H 9.841663 8.086788 7.319001 8.539808 12.351224 - 36 H 10.601794 8.424457 7.744240 8.766371 12.833281 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.479026 0.000000 - 28 O 2.924400 3.253386 0.000000 - 29 H 2.516378 3.253032 0.980063 0.000000 - 30 H 3.691524 4.114610 0.970324 1.534947 0.000000 - 31 O 3.350998 4.501766 5.847067 5.094370 6.379593 - 32 H 3.726850 5.015411 5.900153 5.047619 6.377273 - 33 H 4.151167 5.148606 6.771797 6.035669 7.331190 - 34 O 12.302318 13.352663 10.874024 10.370302 10.536952 - 35 H 12.072880 13.188519 10.855420 10.277496 10.557092 - 36 H 12.647049 13.646250 11.235843 10.739880 10.955216 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981273 0.000000 - 33 H 0.973032 1.555824 0.000000 - 34 O 12.627226 11.779351 13.321870 0.000000 - 35 H 12.151234 11.271096 12.803016 0.976414 0.000000 - 36 H 13.025048 12.176271 13.703358 0.973719 1.548261 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 5.80D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.222972 -0.438282 -0.174257 - 2 1 0 2.217789 0.526094 -0.102365 - 3 1 0 1.320542 -0.732971 -0.025490 - 4 8 0 -0.928800 -0.893841 -0.209952 - 5 1 0 -0.950824 0.072840 -0.068800 - 6 1 0 -1.876737 -1.092726 -0.279911 - 7 8 0 0.120000 1.818617 0.667049 - 8 1 0 0.101174 2.787030 0.682722 - 9 1 0 -0.766622 1.530580 0.929053 - 10 8 0 -5.284381 2.581854 -0.397973 - 11 1 0 -5.218515 3.548830 -0.481831 - 12 1 0 -5.503649 2.296376 -1.302641 - 13 8 0 -3.909139 -2.656550 0.338734 - 14 1 0 -3.711996 -1.714149 0.200025 - 15 1 0 -4.300192 -2.954849 -0.498314 - 16 8 0 -3.584167 0.256543 0.146867 - 17 1 0 -3.785954 1.193688 -0.060328 - 18 1 0 -4.310106 0.086548 0.779308 - 19 8 0 2.742313 2.595104 0.006564 - 20 1 0 2.252226 3.417254 0.172676 - 21 1 0 3.285804 2.469226 0.802691 - 22 8 0 0.584024 -3.093347 -0.851017 - 23 1 0 0.195135 -2.202524 -0.701605 - 24 1 0 1.032276 -3.314730 -0.019057 - 25 8 0 5.746559 -1.280620 0.600000 - 26 1 0 5.606718 -0.343938 0.365869 - 27 1 0 6.579980 -1.200622 1.077466 - 28 8 0 3.856357 -2.668020 0.070917 - 29 1 0 3.535939 -1.741828 0.065969 - 30 1 0 3.356455 -3.089887 -0.645780 - 31 8 0 5.578081 2.888959 -0.515464 - 32 1 0 4.634786 3.155480 -0.470095 - 33 1 0 6.086607 3.709231 -0.391575 - 34 8 0 -6.689892 -0.020415 0.176792 - 35 1 0 -6.397061 0.896248 0.011373 - 36 1 0 -7.015196 -0.021205 1.094563 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5137785 0.1427421 0.1139203 - Leave Link 202 at Mon Mar 18 18:00:45 2024, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 807.2196656715 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3268 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.17D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 178 - GePol: Fraction of low-weight points (<1% of avg) = 5.45% - GePol: Cavity surface area = 422.261 Ang**2 - GePol: Cavity volume = 377.502 Ang**3 - Leave Link 301 at Mon Mar 18 18:00:45 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.44D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 270 270 270 270 270 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:00:45 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:00:46 2024, MaxMem= 13421772800 cpu: 2.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000914 -0.000196 0.000686 Ang= 0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.388233379076 - Leave Link 401 at Mon Mar 18 18:00:46 2024, MaxMem= 13421772800 cpu: 23.5 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 32039472. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. - Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2985 209. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1729. - Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 2988 2887. - E= -917.154945736604 - DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.154945736604 IErMin= 1 ErrMin= 1.91D-03 - ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-03 BMatP= 4.30D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.507 Goal= None Shift= 0.000 - GapD= 0.507 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.15D-04 MaxDP=1.39D-02 OVMax= 1.72D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.13D-04 CP: 9.98D-01 - E= -917.161670609892 Delta-E= -0.006724873287 Rises=F Damp=F - DIIS: error= 6.13D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.161670609892 IErMin= 2 ErrMin= 6.13D-04 - ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 4.30D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 - Coeff-Com: 0.444D-02 0.996D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.442D-02 0.996D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=9.13D-05 MaxDP=4.62D-03 DE=-6.72D-03 OVMax= 5.24D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.04D-05 CP: 9.98D-01 1.03D+00 - E= -917.161545688043 Delta-E= 0.000124921849 Rises=F Damp=F - DIIS: error= 9.82D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.161670609892 IErMin= 2 ErrMin= 6.13D-04 - ErrMax= 9.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 1.95D-04 - IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 - Coeff-Com: -0.434D-01 0.628D+00 0.415D+00 - Coeff-En: 0.000D+00 0.625D+00 0.375D+00 - Coeff: -0.105D-01 0.625D+00 0.385D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=4.79D-05 MaxDP=2.79D-03 DE= 1.25D-04 OVMax= 3.33D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.15D-05 CP: 9.98D-01 1.06D+00 5.49D-01 - E= -917.161857710736 Delta-E= -0.000312022693 Rises=F Damp=F - DIIS: error= 2.42D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.161857710736 IErMin= 4 ErrMin= 2.42D-05 - ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 1.95D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-01 0.946D-01 0.557D-01 0.861D+00 - Coeff: -0.111D-01 0.946D-01 0.557D-01 0.861D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=4.60D-06 MaxDP=1.54D-04 DE=-3.12D-04 OVMax= 1.94D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.31D-06 CP: 9.98D-01 1.07D+00 5.56D-01 1.10D+00 - E= -917.161858265460 Delta-E= -0.000000554724 Rises=F Damp=F - DIIS: error= 1.38D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.161858265460 IErMin= 5 ErrMin= 1.38D-05 - ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 5.85D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D-02 0.479D-02 0.507D-03 0.317D+00 0.680D+00 - Coeff: -0.197D-02 0.479D-02 0.507D-03 0.317D+00 0.680D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=1.32D-06 MaxDP=1.11D-04 DE=-5.55D-07 OVMax= 1.21D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.07D-06 CP: 9.98D-01 1.07D+00 5.59D-01 1.13D+00 8.56D-01 - E= -917.161858319736 Delta-E= -0.000000054276 Rises=F Damp=F - DIIS: error= 9.08D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.161858319736 IErMin= 6 ErrMin= 9.08D-06 - ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 1.22D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.500D-03-0.110D-01-0.781D-02 0.590D-01 0.423D+00 0.536D+00 - Coeff: 0.500D-03-0.110D-01-0.781D-02 0.590D-01 0.423D+00 0.536D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=5.42D-07 MaxDP=4.45D-05 DE=-5.43D-08 OVMax= 4.86D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.75D-07 CP: 9.98D-01 1.07D+00 5.60D-01 1.13D+00 8.98D-01 - CP: 5.78D-01 - E= -917.161858358875 Delta-E= -0.000000039139 Rises=F Damp=F - DIIS: error= 4.59D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.161858358875 IErMin= 7 ErrMin= 4.59D-07 - ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 5.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.145D-03-0.277D-02-0.187D-02 0.105D-01 0.948D-01 0.129D+00 - Coeff-Com: 0.770D+00 - Coeff: 0.145D-03-0.277D-02-0.187D-02 0.105D-01 0.948D-01 0.129D+00 - Coeff: 0.770D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=4.56D-08 MaxDP=1.93D-06 DE=-3.91D-08 OVMax= 2.61D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.14D-08 CP: 9.98D-01 1.07D+00 5.60D-01 1.13D+00 9.01D-01 - CP: 5.87D-01 9.97D-01 - E= -917.161858358918 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 3.57D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.161858358918 IErMin= 8 ErrMin= 3.57D-07 - ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 1.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.412D-04-0.656D-03-0.404D-03 0.937D-03 0.179D-01 0.278D-01 - Coeff-Com: 0.440D+00 0.515D+00 - Coeff: 0.412D-04-0.656D-03-0.404D-03 0.937D-03 0.179D-01 0.278D-01 - Coeff: 0.440D+00 0.515D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=1.93D-08 MaxDP=1.10D-06 DE=-4.30D-11 OVMax= 1.25D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.21D-08 CP: 9.98D-01 1.07D+00 5.60D-01 1.13D+00 9.02D-01 - CP: 5.88D-01 1.04D+00 6.86D-01 - E= -917.161858358961 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 6.89D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.161858358961 IErMin= 9 ErrMin= 6.89D-08 - ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 5.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.555D-05 0.151D-03 0.119D-03-0.115D-02-0.687D-02-0.823D-02 - Coeff-Com: 0.531D-01 0.187D+00 0.776D+00 - Coeff: -0.555D-05 0.151D-03 0.119D-03-0.115D-02-0.687D-02-0.823D-02 - Coeff: 0.531D-01 0.187D+00 0.776D+00 - Gap= 0.252 Goal= None Shift= 0.000 - RMSDP=4.56D-09 MaxDP=1.61D-07 DE=-4.29D-11 OVMax= 2.52D-07 - - Error on total polarization charges = 0.01902 - SCF Done: E(RB3LYP) = -917.161858359 A.U. after 9 cycles - NFock= 9 Conv=0.46D-08 -V/T= 2.0092 - KE= 9.088223705226D+02 PE=-3.778177235113D+03 EE= 1.144973340559D+03 - Leave Link 502 at Mon Mar 18 18:01:00 2024, MaxMem= 13421772800 cpu: 348.2 elap: 13.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 263 - Leave Link 701 at Mon Mar 18 18:01:02 2024, MaxMem= 13421772800 cpu: 37.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:01:02 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:01:04 2024, MaxMem= 13421772800 cpu: 55.4 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.18411922D+00 8.06038971D+00 1.09534748D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002808832 0.011627441 0.002233875 - 2 1 0.010096096 -0.003205015 -0.000515580 - 3 1 0.002702974 -0.007020371 -0.002037246 - 4 8 0.013600678 -0.002169043 -0.002364212 - 5 1 -0.008438602 0.005676462 0.006161310 - 6 1 -0.004909406 0.000831549 0.000432392 - 7 8 -0.006933052 -0.001382727 0.001230369 - 8 1 0.000349538 -0.003710602 -0.000049976 - 9 1 0.008762817 -0.002251737 -0.007700327 - 10 8 -0.003064387 0.000314483 0.006911598 - 11 1 -0.000244532 -0.000071399 -0.004420518 - 12 1 0.001289363 0.001500016 0.001173703 - 13 8 -0.000293353 0.002078188 0.000216832 - 14 1 -0.002048992 -0.004408843 0.002274657 - 15 1 0.000265645 0.000083481 -0.000717826 - 16 8 0.008102110 -0.006662354 -0.009707167 - 17 1 -0.001115041 0.004287013 0.006742764 - 18 1 -0.004947724 0.001592241 0.001252925 - 19 8 0.002208788 0.009230921 -0.000380394 - 20 1 -0.001794965 0.000033555 0.001039492 - 21 1 -0.001124674 -0.003682302 -0.003059493 - 22 8 0.002314628 0.002029123 -0.000177565 - 23 1 -0.009275077 -0.003477205 0.001724143 - 24 1 -0.000770893 -0.000763287 0.000231716 - 25 8 0.020386453 0.012887490 -0.002707021 - 26 1 -0.001708692 -0.005069238 0.003925685 - 27 1 -0.006186151 0.008935584 -0.006635374 - 28 8 -0.011283532 -0.013354306 0.005614668 - 29 1 -0.004494289 -0.000321000 0.000200959 - 30 1 0.000441483 -0.002792780 0.000110071 - 31 8 0.005415340 -0.002093299 -0.001975245 - 32 1 -0.003838287 0.004638873 0.004314297 - 33 1 -0.002414591 -0.001356873 0.000658717 - 34 8 0.002152242 0.002399101 -0.003638331 - 35 1 -0.000798072 -0.004156228 -0.003791939 - 36 1 0.000404989 -0.000196910 0.003428039 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.020386453 RMS 0.005148836 - Leave Link 716 at Mon Mar 18 18:01:04 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017607889 RMS 0.002339021 - Search for a local minimum. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .23390D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 10 11 - DE= -1.30D-02 DEPred=-1.24D-02 R= 1.05D+00 - TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 3.0634D+00 1.8932D+00 - Trust test= 1.05D+00 RLast= 6.31D-01 DXMaxT set to 1.89D+00 - ITU= 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00212 0.00248 0.00376 0.00412 0.00431 - Eigenvalues --- 0.00478 0.00530 0.00570 0.00571 0.00589 - Eigenvalues --- 0.00715 0.00797 0.00863 0.00877 0.00985 - Eigenvalues --- 0.01025 0.01148 0.01261 0.01374 0.01420 - Eigenvalues --- 0.01425 0.01426 0.01457 0.01484 0.01536 - Eigenvalues --- 0.01572 0.01661 0.01855 0.02034 0.02929 - Eigenvalues --- 0.03123 0.03961 0.04212 0.04350 0.04986 - Eigenvalues --- 0.05282 0.05336 0.05773 0.06213 0.06383 - Eigenvalues --- 0.06596 0.06782 0.07079 0.07173 0.07833 - Eigenvalues --- 0.08327 0.08569 0.08686 0.09345 0.10256 - Eigenvalues --- 0.10567 0.10663 0.11271 0.11523 0.11693 - Eigenvalues --- 0.12693 0.13226 0.13731 0.14094 0.14121 - Eigenvalues --- 0.14711 0.15189 0.15586 0.15814 0.15972 - Eigenvalues --- 0.16003 0.16014 0.16338 0.16388 0.17289 - Eigenvalues --- 0.17611 0.18324 0.18732 0.20310 0.22941 - Eigenvalues --- 0.26422 0.35814 0.40891 0.43689 0.45805 - Eigenvalues --- 0.48765 0.49388 0.50332 0.50724 0.50971 - Eigenvalues --- 0.51622 0.52036 0.52995 0.53072 0.53364 - Eigenvalues --- 0.53369 0.53375 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53377 0.53380 0.53503 0.54567 0.60917 - Eigenvalues --- 0.64004 1.15317 - RFO step: Lambda=-6.39187553D-03 EMin= 2.12259471D-03 - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.00597697 RMS(Int)= 0.09294299 - Iteration 2 RMS(Cart)= 0.12669726 RMS(Int)= 0.04504568 - Iteration 3 RMS(Cart)= 0.00591858 RMS(Int)= 0.04260709 - Iteration 4 RMS(Cart)= 0.07991515 RMS(Int)= 0.03376563 - SLEqS3 Cycle: 90 Max:0.294312 RMS: 2943.50 Conv:0.208288E-01 - Iteration 5 RMS(Cart)= 0.05858006 RMS(Int)= 0.03146631 - SLEqS3 Cycle: 1081 Max:0.741842E-01 RMS:0.103712E-01 Conv:0.100353E-01 - SLEqS3 Cycle: 120 Max:0.291290 RMS: 1433.94 Conv:0.100353E-01 - Iteration 6 RMS(Cart)= 0.03387139 RMS(Int)= 0.03064062 - SLEqS3 Cycle: 312 Max:0.734417E-01 RMS: 2430.76 Conv:0.168779E-01 - Iteration 7 RMS(Cart)= 0.00008617 RMS(Int)= 0.38195799 - Iteration 8 RMS(Cart)= 0.00036036 RMS(Int)= 0.38191749 - Iteration 9 RMS(Cart)= 0.00035539 RMS(Int)= 0.38187902 - Iteration 10 RMS(Cart)= 0.00035146 RMS(Int)= 0.38184143 - Iteration 11 RMS(Cart)= 0.00034725 RMS(Int)= 0.38180449 - Iteration 12 RMS(Cart)= 0.00034311 RMS(Int)= 0.38176809 - Iteration 13 RMS(Cart)= 0.00033904 RMS(Int)= 0.38173218 - Iteration 14 RMS(Cart)= 0.00033556 RMS(Int)= 0.38169670 - Iteration 15 RMS(Cart)= 0.00033164 RMS(Int)= 0.38166165 - Iteration 16 RMS(Cart)= 0.00032776 RMS(Int)= 0.38162701 - Iteration 17 RMS(Cart)= 0.00032398 RMS(Int)= 0.38159275 - Iteration 18 RMS(Cart)= 0.00032023 RMS(Int)= 0.38155888 - Iteration 19 RMS(Cart)= 0.00031655 RMS(Int)= 0.38152537 - Iteration 20 RMS(Cart)= 0.00031294 RMS(Int)= 0.38149223 - Iteration 21 RMS(Cart)= 0.00030940 RMS(Int)= 0.38145944 - Iteration 22 RMS(Cart)= 0.00030591 RMS(Int)= 0.38142699 - Iteration 23 RMS(Cart)= 0.00030248 RMS(Int)= 0.38139487 - Iteration 24 RMS(Cart)= 0.00029910 RMS(Int)= 0.38136309 - Iteration 25 RMS(Cart)= 0.00029579 RMS(Int)= 0.38133163 - Iteration 26 RMS(Cart)= 0.00029253 RMS(Int)= 0.38130048 - Iteration 27 RMS(Cart)= 0.00028932 RMS(Int)= 0.38126965 - Iteration 28 RMS(Cart)= 0.00028617 RMS(Int)= 0.38123913 - Iteration 29 RMS(Cart)= 0.00028306 RMS(Int)= 0.38120890 - Iteration 30 RMS(Cart)= 0.00028001 RMS(Int)= 0.38117374 - New curvilinear step failed, DQL= 6.95D+00 SP=-1.63D-01. - ITry= 1 IFail=1 DXMaxC= 9.43D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00589323 RMS(Int)= 0.09085821 - Iteration 2 RMS(Cart)= 0.12262445 RMS(Int)= 0.04449176 - Iteration 3 RMS(Cart)= 0.00861334 RMS(Int)= 0.04171854 - SLEqS3 Cycle: 105 Max:0.306701 RMS: 245.738 Conv:0.177039E-02 - Iteration 4 RMS(Cart)= 0.01240120 RMS(Int)= 0.04010663 - SLEqS3 Cycle: 47 Max:0.307032 RMS:0.411447E-01 Conv:0.534801E-02 - Iteration 5 RMS(Cart)= 0.00620938 RMS(Int)= 0.03932956 - SLEqS3 Cycle: 1081 Max:0.705569E-01 RMS:0.102399E-01 Conv:0.908783E-02 - SLEqS3 Cycle: 120 Max:0.281649 RMS: 1267.55 Conv:0.908783E-02 - Iteration 6 RMS(Cart)= 0.12260746 RMS(Int)= 0.03108200 - Iteration 7 RMS(Cart)= 0.00033354 RMS(Int)= 0.38096061 - Iteration 8 RMS(Cart)= 0.00008968 RMS(Int)= 0.38095251 - Iteration 9 RMS(Cart)= 0.00008866 RMS(Int)= 0.38094453 - Iteration 10 RMS(Cart)= 0.00008710 RMS(Int)= 0.38093668 - Iteration 11 RMS(Cart)= 0.00008661 RMS(Int)= 0.38092889 - Iteration 12 RMS(Cart)= 0.00008611 RMS(Int)= 0.38092115 - Iteration 13 RMS(Cart)= 0.00008562 RMS(Int)= 0.38091347 - Iteration 14 RMS(Cart)= 0.00008590 RMS(Int)= 0.38090579 - Iteration 15 RMS(Cart)= 0.00008574 RMS(Int)= 0.38089813 - Iteration 16 RMS(Cart)= 0.00008525 RMS(Int)= 0.38089053 - Iteration 17 RMS(Cart)= 0.00008476 RMS(Int)= 0.38088297 - Iteration 18 RMS(Cart)= 0.00008428 RMS(Int)= 0.38087545 - Iteration 19 RMS(Cart)= 0.00008380 RMS(Int)= 0.38086798 - Iteration 20 RMS(Cart)= 0.00008333 RMS(Int)= 0.38086055 - Iteration 21 RMS(Cart)= 0.00008286 RMS(Int)= 0.38085317 - Iteration 22 RMS(Cart)= 0.00008239 RMS(Int)= 0.38084583 - Iteration 23 RMS(Cart)= 0.00008193 RMS(Int)= 0.38083852 - Iteration 24 RMS(Cart)= 0.00008147 RMS(Int)= 0.38083126 - Iteration 25 RMS(Cart)= 0.00008101 RMS(Int)= 0.38082404 - Iteration 26 RMS(Cart)= 0.00008056 RMS(Int)= 0.38081687 - Iteration 27 RMS(Cart)= 0.00008011 RMS(Int)= 0.38080973 - Iteration 28 RMS(Cart)= 0.00007966 RMS(Int)= 0.38080262 - Iteration 29 RMS(Cart)= 0.00007922 RMS(Int)= 0.38079556 - Iteration 30 RMS(Cart)= 0.00007878 RMS(Int)= 0.38078854 - Iteration 31 RMS(Cart)= 0.00007834 RMS(Int)= 0.38078155 - Iteration 32 RMS(Cart)= 0.00007791 RMS(Int)= 0.38077461 - Iteration 33 RMS(Cart)= 0.00007748 RMS(Int)= 0.38076770 - Iteration 34 RMS(Cart)= 0.00007705 RMS(Int)= 0.38076083 - Iteration 35 RMS(Cart)= 0.00007662 RMS(Int)= 0.38075399 - Iteration 36 RMS(Cart)= 0.00007620 RMS(Int)= 0.38074719 - Iteration 37 RMS(Cart)= 0.00007578 RMS(Int)= 0.38074043 - Iteration 38 RMS(Cart)= 0.00007537 RMS(Int)= 0.38073331 - New curvilinear step failed, DQL= 6.96D+00 SP=-1.99D-01. - ITry= 2 IFail=1 DXMaxC= 9.84D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00580030 RMS(Int)= 0.08887387 - Iteration 2 RMS(Cart)= 0.13127365 RMS(Int)= 0.04114430 - Iteration 3 RMS(Cart)= 0.06870353 RMS(Int)= 0.03291599 - Iteration 4 RMS(Cart)= 0.00017809 RMS(Int)= 0.38175222 - Iteration 5 RMS(Cart)= 0.00255724 RMS(Int)= 0.38144648 - New curvilinear step failed, DQL= 6.82D+00 SP=-1.31D-01. - ITry= 3 IFail=1 DXMaxC= 8.58D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00570433 RMS(Int)= 0.08698933 - Iteration 2 RMS(Cart)= 0.12732011 RMS(Int)= 0.04057769 - Iteration 3 RMS(Cart)= 0.06741979 RMS(Int)= 0.03247813 - Iteration 4 RMS(Cart)= 0.08703018 RMS(Int)= 0.03060634 - SLEqS3 Cycle: 1081 Max:0.636711E-01 RMS:0.944455E-02 Conv:0.323948E-01 - SLEqS3 Cycle: 120 Max:0.300274 RMS: 4691.46 Conv:0.323948E-01 - Iteration 5 RMS(Cart)= 0.02421049 RMS(Int)= 0.02984902 - SLEqS3 Cycle: 84 Max:0.616065E-01 RMS: 3031.39 Conv:0.210853E-01 - New curvilinear step failed, DQL= 7.63D+00 SP=-3.18D-03. - ITry= 4 IFail=1 DXMaxC= 9.19D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00560921 RMS(Int)= 0.08520421 - Iteration 2 RMS(Cart)= 0.11309471 RMS(Int)= 0.04261269 - Iteration 3 RMS(Cart)= 0.00690005 RMS(Int)= 0.03991881 - Iteration 4 RMS(Cart)= 0.08110422 RMS(Int)= 0.03196516 - SLEqS3 Cycle: 90 Max:0.287653 RMS: 11681.4 Conv:0.824638E-01 - Iteration 5 RMS(Cart)= 0.08448179 RMS(Int)= 0.02879921 - New curvilinear step failed, DQL= 7.62D+00 SP=-5.29D-02. - ITry= 5 IFail=1 DXMaxC= 8.62D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00551846 RMS(Int)= 0.08351987 - Iteration 2 RMS(Cart)= 0.12188788 RMS(Int)= 0.03839107 - Iteration 3 RMS(Cart)= 0.00502831 RMS(Int)= 0.03731439 - SLEqS3 Cycle: 105 Max:0.285034 RMS: 4974.03 Conv:0.359636E-01 - Iteration 4 RMS(Cart)= 0.09343635 RMS(Int)= 0.03025563 - Iteration 5 RMS(Cart)= 0.04775920 RMS(Int)= 0.02751326 - Iteration 6 RMS(Cart)= 0.00024347 RMS(Int)= 0.38111628 - Iteration 7 RMS(Cart)= 0.00090922 RMS(Int)= 0.38104595 - Iteration 8 RMS(Cart)= 0.00089200 RMS(Int)= 0.38096141 - Iteration 9 RMS(Cart)= 0.00087528 RMS(Int)= 0.38087128 - Iteration 10 RMS(Cart)= 0.00085875 RMS(Int)= 0.38077856 - Iteration 11 RMS(Cart)= 0.00084206 RMS(Int)= 0.38068464 - Iteration 12 RMS(Cart)= 0.00082578 RMS(Int)= 0.38059027 - Iteration 13 RMS(Cart)= 0.00080992 RMS(Int)= 0.38049583 - Iteration 14 RMS(Cart)= 0.00079442 RMS(Int)= 0.38040153 - Iteration 15 RMS(Cart)= 0.00077925 RMS(Int)= 0.38030744 - Iteration 16 RMS(Cart)= 0.00076437 RMS(Int)= 0.38021348 - Iteration 17 RMS(Cart)= 0.00074970 RMS(Int)= 0.38011938 - Iteration 18 RMS(Cart)= 0.00073513 RMS(Int)= 0.38002447 - Iteration 19 RMS(Cart)= 0.00072043 RMS(Int)= 0.37992686 - Iteration 20 RMS(Cart)= 0.00070503 RMS(Int)= 0.37981795 - Iteration 21 RMS(Cart)= 0.00034536 RMS(Int)= 0.37976221 - Iteration 22 RMS(Cart)= 0.00034167 RMS(Int)= 0.53582902 - Iteration 23 RMS(Cart)= 0.05552145 RMS(Int)= 0.52753313 - Iteration 24 RMS(Cart)= 0.00860393 RMS(Int)= 0.51159075 - Iteration 25 RMS(Cart)= 0.00385761 RMS(Int)= 0.49835459 - Iteration 26 RMS(Cart)= 0.00166956 RMS(Int)= 0.48473446 - Iteration 27 RMS(Cart)= 0.00095015 RMS(Int)= 0.47138903 - Iteration 28 RMS(Cart)= 0.00080665 RMS(Int)= 0.45855693 - Iteration 29 RMS(Cart)= 0.00080902 RMS(Int)= 0.44632725 - Iteration 30 RMS(Cart)= 0.00082288 RMS(Int)= 0.43486839 - Iteration 31 RMS(Cart)= 0.00078827 RMS(Int)= 0.42453966 - Iteration 32 RMS(Cart)= 0.00068770 RMS(Int)= 0.41616010 - Iteration 33 RMS(Cart)= 0.00044656 RMS(Int)= 0.41124636 - Iteration 34 RMS(Cart)= 0.00016759 RMS(Int)= 0.40966070 - Iteration 35 RMS(Cart)= 0.00008351 RMS(Int)= 0.40890800 - Iteration 36 RMS(Cart)= 0.00006569 RMS(Int)= 0.40832056 - Iteration 37 RMS(Cart)= 0.00005881 RMS(Int)= 0.40779520 - Iteration 38 RMS(Cart)= 0.00005520 RMS(Int)= 0.40730167 - Iteration 39 RMS(Cart)= 0.00005297 RMS(Int)= 0.40682737 - Iteration 40 RMS(Cart)= 0.00005143 RMS(Int)= 0.40636586 - Iteration 41 RMS(Cart)= 0.00005030 RMS(Int)= 0.40591342 - Iteration 42 RMS(Cart)= 0.00004942 RMS(Int)= 0.40546764 - Iteration 43 RMS(Cart)= 0.00004873 RMS(Int)= 0.40502685 - Iteration 44 RMS(Cart)= 0.00004815 RMS(Int)= 0.40458980 - Iteration 45 RMS(Cart)= 0.00004767 RMS(Int)= 0.40415549 - Iteration 46 RMS(Cart)= 0.00004726 RMS(Int)= 0.40372303 - Iteration 47 RMS(Cart)= 0.00004691 RMS(Int)= 0.40329163 - Iteration 48 RMS(Cart)= 0.00004661 RMS(Int)= 0.40286044 - Iteration 49 RMS(Cart)= 0.00004635 RMS(Int)= 0.40242854 - Iteration 50 RMS(Cart)= 0.00004612 RMS(Int)= 0.40199481 - Iteration 51 RMS(Cart)= 0.00004593 RMS(Int)= 0.40155777 - Iteration 52 RMS(Cart)= 0.00004577 RMS(Int)= 0.40111534 - Iteration 53 RMS(Cart)= 0.00004565 RMS(Int)= 0.40066424 - Iteration 54 RMS(Cart)= 0.00002384 RMS(Int)= 0.40044363 - Iteration 55 RMS(Cart)= 0.00002385 RMS(Int)= 0.40022044 - Iteration 56 RMS(Cart)= 0.00002386 RMS(Int)= 0.39999384 - Iteration 57 RMS(Cart)= 0.00002388 RMS(Int)= 0.39976251 - Iteration 58 RMS(Cart)= 0.00002389 RMS(Int)= 0.39952422 - Iteration 59 RMS(Cart)= 0.00002392 RMS(Int)= 0.39927477 - Iteration 60 RMS(Cart)= 0.00002396 RMS(Int)= 0.39900460 - Iteration 61 RMS(Cart)= 0.00002403 RMS(Int)= 0.39868315 - Iteration 62 RMS(Cart)= 0.00002417 RMS(Int)= 0.39803158 - Iteration 63 RMS(Cart)= 0.00002469 RMS(Int)= 0.35149582 - New curvilinear step failed, DQL= 6.83D+00 SP=-6.75D-02. - ITry= 6 IFail=1 DXMaxC= 9.06D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00543226 RMS(Int)= 0.08194260 - Iteration 2 RMS(Cart)= 0.11862967 RMS(Int)= 0.03878918 - Iteration 3 RMS(Cart)= 0.01757693 RMS(Int)= 0.03785025 - SLEqS3 Cycle: 105 Max:0.276245 RMS: 19127.0 Conv:0.138936 - Iteration 4 RMS(Cart)= 0.09373687 RMS(Int)= 0.02965034 - Iteration 5 RMS(Cart)= 0.00042361 RMS(Int)= 0.38106512 - Iteration 6 RMS(Cart)= 0.00006568 RMS(Int)= 0.38105954 - Iteration 7 RMS(Cart)= 0.00006523 RMS(Int)= 0.38105416 - Iteration 8 RMS(Cart)= 0.00006495 RMS(Int)= 0.38104887 - Iteration 9 RMS(Cart)= 0.00006463 RMS(Int)= 0.38104364 - Iteration 10 RMS(Cart)= 0.00006427 RMS(Int)= 0.38103848 - SLEqS3 Cycle: 18 Max:0.114151E-02 RMS: 157.836 Conv:0.110075E-02 - Iteration 11 RMS(Cart)= 0.00006393 RMS(Int)= 0.38103335 - Iteration 12 RMS(Cart)= 0.00006313 RMS(Int)= 0.38102831 - Iteration 13 RMS(Cart)= 0.00006490 RMS(Int)= 0.38102317 - Iteration 14 RMS(Cart)= 0.00006464 RMS(Int)= 0.38101807 - Iteration 15 RMS(Cart)= 0.00006429 RMS(Int)= 0.38101299 - Iteration 16 RMS(Cart)= 0.00006395 RMS(Int)= 0.38100796 - Iteration 17 RMS(Cart)= 0.00006361 RMS(Int)= 0.38100295 - Iteration 18 RMS(Cart)= 0.00006328 RMS(Int)= 0.38099797 - Iteration 19 RMS(Cart)= 0.00006295 RMS(Int)= 0.38099302 - Iteration 20 RMS(Cart)= 0.00006261 RMS(Int)= 0.38098810 - Iteration 21 RMS(Cart)= 0.00006228 RMS(Int)= 0.38098321 - Iteration 22 RMS(Cart)= 0.00006196 RMS(Int)= 0.38097834 - Iteration 23 RMS(Cart)= 0.00006163 RMS(Int)= 0.38097350 - Iteration 24 RMS(Cart)= 0.00006131 RMS(Int)= 0.38096869 - Iteration 25 RMS(Cart)= 0.00006099 RMS(Int)= 0.38096391 - Iteration 26 RMS(Cart)= 0.00006067 RMS(Int)= 0.38095915 - Iteration 27 RMS(Cart)= 0.00006036 RMS(Int)= 0.38095441 - Iteration 28 RMS(Cart)= 0.00006004 RMS(Int)= 0.38094970 - Iteration 29 RMS(Cart)= 0.00005973 RMS(Int)= 0.38094502 - Iteration 30 RMS(Cart)= 0.00005942 RMS(Int)= 0.38094036 - Iteration 31 RMS(Cart)= 0.00005911 RMS(Int)= 0.38093572 - Iteration 32 RMS(Cart)= 0.00005880 RMS(Int)= 0.38093111 - Iteration 33 RMS(Cart)= 0.00005850 RMS(Int)= 0.38092652 - Iteration 34 RMS(Cart)= 0.00005820 RMS(Int)= 0.38092196 - Iteration 35 RMS(Cart)= 0.00005790 RMS(Int)= 0.38091742 - Iteration 36 RMS(Cart)= 0.00005760 RMS(Int)= 0.38091290 - Iteration 37 RMS(Cart)= 0.00005730 RMS(Int)= 0.38090841 - Iteration 38 RMS(Cart)= 0.00005701 RMS(Int)= 0.38090394 - Iteration 39 RMS(Cart)= 0.00005671 RMS(Int)= 0.38089949 - Iteration 40 RMS(Cart)= 0.00005642 RMS(Int)= 0.38089507 - Iteration 41 RMS(Cart)= 0.00005613 RMS(Int)= 0.38089067 - Iteration 42 RMS(Cart)= 0.00005585 RMS(Int)= 0.38088629 - Iteration 43 RMS(Cart)= 0.00005556 RMS(Int)= 0.38088193 - Iteration 44 RMS(Cart)= 0.00005528 RMS(Int)= 0.38087759 - Iteration 45 RMS(Cart)= 0.00005500 RMS(Int)= 0.38087328 - Iteration 46 RMS(Cart)= 0.00005472 RMS(Int)= 0.38086898 - Iteration 47 RMS(Cart)= 0.00005444 RMS(Int)= 0.38086471 - Iteration 48 RMS(Cart)= 0.00005416 RMS(Int)= 0.38086046 - Iteration 49 RMS(Cart)= 0.00005389 RMS(Int)= 0.38085623 - Iteration 50 RMS(Cart)= 0.00005361 RMS(Int)= 0.38085203 - Iteration 51 RMS(Cart)= 0.00005334 RMS(Int)= 0.38084784 - Iteration 52 RMS(Cart)= 0.00005307 RMS(Int)= 0.38084367 - Iteration 53 RMS(Cart)= 0.00005280 RMS(Int)= 0.38083953 - Iteration 54 RMS(Cart)= 0.00005254 RMS(Int)= 0.38083541 - Iteration 55 RMS(Cart)= 0.00005227 RMS(Int)= 0.38083130 - Iteration 56 RMS(Cart)= 0.00005201 RMS(Int)= 0.38082722 - Iteration 57 RMS(Cart)= 0.00005175 RMS(Int)= 0.38082315 - Iteration 58 RMS(Cart)= 0.00005149 RMS(Int)= 0.38081911 - Iteration 59 RMS(Cart)= 0.00005123 RMS(Int)= 0.38081509 - Iteration 60 RMS(Cart)= 0.00005097 RMS(Int)= 0.38081108 - Iteration 61 RMS(Cart)= 0.00005072 RMS(Int)= 0.38080710 - Iteration 62 RMS(Cart)= 0.00005047 RMS(Int)= 0.38080313 - Iteration 63 RMS(Cart)= 0.00005021 RMS(Int)= 0.38079919 - Iteration 64 RMS(Cart)= 0.00004996 RMS(Int)= 0.38079526 - Iteration 65 RMS(Cart)= 0.00004971 RMS(Int)= 0.38079135 - Iteration 66 RMS(Cart)= 0.00004947 RMS(Int)= 0.38078746 - Iteration 67 RMS(Cart)= 0.00004922 RMS(Int)= 0.38078359 - Iteration 68 RMS(Cart)= 0.00004898 RMS(Int)= 0.38077974 - Iteration 69 RMS(Cart)= 0.00004873 RMS(Int)= 0.38077591 - Iteration 70 RMS(Cart)= 0.00004849 RMS(Int)= 0.38077210 - Iteration 71 RMS(Cart)= 0.00004825 RMS(Int)= 0.38076830 - Iteration 72 RMS(Cart)= 0.00004801 RMS(Int)= 0.38076453 - Iteration 73 RMS(Cart)= 0.00004778 RMS(Int)= 0.38076077 - Iteration 74 RMS(Cart)= 0.00004754 RMS(Int)= 0.38075703 - Iteration 75 RMS(Cart)= 0.00004731 RMS(Int)= 0.38075330 - Iteration 76 RMS(Cart)= 0.00004707 RMS(Int)= 0.38074960 - Iteration 77 RMS(Cart)= 0.00004684 RMS(Int)= 0.38074591 - Iteration 78 RMS(Cart)= 0.00004661 RMS(Int)= 0.38074224 - Iteration 79 RMS(Cart)= 0.00004638 RMS(Int)= 0.38073859 - Iteration 80 RMS(Cart)= 0.00004616 RMS(Int)= 0.38073496 - Iteration 81 RMS(Cart)= 0.00004593 RMS(Int)= 0.38073134 - Iteration 82 RMS(Cart)= 0.00004570 RMS(Int)= 0.38072774 - Iteration 83 RMS(Cart)= 0.00004548 RMS(Int)= 0.38072416 - Iteration 84 RMS(Cart)= 0.00004526 RMS(Int)= 0.38072060 - Iteration 85 RMS(Cart)= 0.00004504 RMS(Int)= 0.38071705 - Iteration 86 RMS(Cart)= 0.00004482 RMS(Int)= 0.38071352 - Iteration 87 RMS(Cart)= 0.00004460 RMS(Int)= 0.38071000 - Iteration 88 RMS(Cart)= 0.00004438 RMS(Int)= 0.38070651 - Iteration 89 RMS(Cart)= 0.00004417 RMS(Int)= 0.38070302 - Iteration 90 RMS(Cart)= 0.00004396 RMS(Int)= 0.38069956 - Iteration 91 RMS(Cart)= 0.00004378 RMS(Int)= 0.38069611 - Iteration 92 RMS(Cart)= 0.00004357 RMS(Int)= 0.38069268 - Iteration 93 RMS(Cart)= 0.00004336 RMS(Int)= 0.38068926 - Iteration 94 RMS(Cart)= 0.00004315 RMS(Int)= 0.38068586 - Iteration 95 RMS(Cart)= 0.00004294 RMS(Int)= 0.38068247 - Iteration 96 RMS(Cart)= 0.00004273 RMS(Int)= 0.38067910 - Iteration 97 RMS(Cart)= 0.00004253 RMS(Int)= 0.38067575 - Iteration 98 RMS(Cart)= 0.00004232 RMS(Int)= 0.38067241 - Iteration 99 RMS(Cart)= 0.00004212 RMS(Int)= 0.38066909 - Iteration100 RMS(Cart)= 0.00004192 RMS(Int)= 0.38066578 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 8.35D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00534665 RMS(Int)= 0.08048203 - Iteration 2 RMS(Cart)= 0.10866328 RMS(Int)= 0.04042438 - Iteration 3 RMS(Cart)= 0.00781941 RMS(Int)= 0.03799439 - Iteration 4 RMS(Cart)= 0.07595530 RMS(Int)= 0.03060016 - New curvilinear step failed, DQL= 7.50D+00 SP=-1.30D-01. - ITry= 8 IFail=1 DXMaxC= 8.10D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00526458 RMS(Int)= 0.07914229 - Iteration 2 RMS(Cart)= 0.11600567 RMS(Int)= 0.03746928 - Iteration 3 RMS(Cart)= 0.00867360 RMS(Int)= 0.03568879 - Iteration 4 RMS(Cart)= 0.00122024 RMS(Int)= 0.38182335 - Iteration 5 RMS(Cart)= 0.00345123 RMS(Int)= 0.38124880 - Iteration 6 RMS(Cart)= 0.00343025 RMS(Int)= 0.38076670 - Iteration 7 RMS(Cart)= 0.00330245 RMS(Int)= 0.38024294 - Iteration 8 RMS(Cart)= 0.00318409 RMS(Int)= 0.37970722 - Iteration 9 RMS(Cart)= 0.00307165 RMS(Int)= 0.37916890 - Iteration 10 RMS(Cart)= 0.00296714 RMS(Int)= 0.37863195 - Iteration 11 RMS(Cart)= 0.00286772 RMS(Int)= 0.37809822 - Iteration 12 RMS(Cart)= 0.00277405 RMS(Int)= 0.37756864 - Iteration 13 RMS(Cart)= 0.00268557 RMS(Int)= 0.37704370 - Iteration 14 RMS(Cart)= 0.00260183 RMS(Int)= 0.37652361 - Iteration 15 RMS(Cart)= 0.00252247 RMS(Int)= 0.37600843 - New curvilinear step failed, DQL= 6.83D+00 SP=-1.00D-01. - ITry= 9 IFail=1 DXMaxC= 6.27D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00518775 RMS(Int)= 0.07792842 - Iteration 2 RMS(Cart)= 0.10878470 RMS(Int)= 0.03882327 - Iteration 3 RMS(Cart)= 0.00871981 RMS(Int)= 0.03617762 - Iteration 4 RMS(Cart)= 0.00816269 RMS(Int)= 0.03583953 - SLEqS3 Cycle: 105 Max:0.259446 RMS: 6115.03 Conv:0.439426E-01 - Iteration 5 RMS(Cart)= 0.04034449 RMS(Int)= 0.03140291 - New curvilinear step failed, DQL= 7.28D+00 SP=-2.28D-02. - ITry=10 IFail=1 DXMaxC= 6.23D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.05002934 RMS(Int)= 0.40197385 XScale= 0.27432021 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01000587 RMS(Int)= 0.40651770 XScale= 0.27396953 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00200117 RMS(Int)= 0.40747445 XScale= 0.27385468 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00040023 RMS(Int)= 0.40766787 XScale= 0.27382980 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00008005 RMS(Int)= 0.40770664 XScale= 0.27382474 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.40771439 XScale= 0.27382373 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.39166958 XScale= 0.27382353 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.37051198 XScale= 0.27382350 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.37051166 XScale= 0.27382378 - Old curvilinear step not converged, using linear step: - SCX= 1.85D+00 DXMaxT= 1.89D+00 SCLim= 9.47D-01 Fact= 5.11D-01 - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.82749 0.00550 -0.01701 0.02443 0.00518 1.83267 - R2 1.81586 0.00919 0.01324 0.00032 0.00700 1.82286 - R3 3.52566 0.00227 0.17885 0.00393 0.09552 3.62117 - R4 4.03880 -0.00396 0.05119 -0.05291 0.00191 4.04071 - R5 4.27573 -0.00049 0.22182 0.01364 0.12033 4.39606 - R6 3.72389 0.00450 0.26895 0.05469 0.16554 3.88943 - R7 1.84660 -0.00318 0.00038 -0.00842 -0.00271 1.84389 - R8 1.83511 0.00302 0.01353 -0.00235 0.00583 1.84094 - R9 3.38973 0.00381 0.15320 0.02631 0.09179 3.48152 - R10 3.35640 0.00690 0.26116 0.05459 0.16705 3.52346 - R11 3.77221 0.00204 0.17584 0.03032 0.10562 3.87783 - R12 4.19076 0.00128 0.17175 0.01089 0.09473 4.28548 - R13 1.83062 0.00037 0.00080 0.00317 0.00251 1.83313 - R14 1.82992 0.00083 -0.00345 0.01017 0.00443 1.83435 - R15 5.31672 0.00400 0.26903 0.05093 0.16446 5.48117 - R16 4.34405 0.00272 0.17818 0.02965 0.10723 4.45128 - R17 1.83840 -0.00061 -0.00311 0.00304 0.00184 1.84024 - R18 1.83994 -0.00075 0.00284 -0.00488 0.00137 1.84131 - R19 3.91237 -0.00102 0.11757 0.00079 0.07023 3.98260 - R20 3.89434 0.00015 0.06497 -0.03495 0.03853 3.93287 - R21 4.00211 0.00177 0.20122 0.06811 0.16038 4.16248 - R22 1.83821 -0.00053 -0.00036 -0.00223 -0.00026 1.83796 - R23 1.83464 -0.00072 0.00201 -0.00379 0.00022 1.83486 - R24 3.74901 0.00161 0.10660 0.02180 0.06690 3.81591 - R25 1.85337 -0.00161 0.01925 -0.01523 0.01130 1.86466 - R26 1.84756 -0.00235 -0.01090 -0.00204 -0.00710 1.84046 - R27 4.47220 0.00064 0.13537 -0.00101 0.06996 4.54216 - R28 1.83577 -0.00058 0.00659 -0.00625 0.00101 1.83678 - R29 1.83707 0.00047 0.00082 0.00189 0.00146 1.83853 - R30 3.83697 -0.00053 0.04666 -0.02386 0.01579 3.85276 - R31 3.73702 0.00237 0.18341 0.04443 0.12059 3.85760 - R32 1.85840 -0.00103 -0.00122 0.00016 0.00184 1.86024 - R33 1.83420 -0.00033 0.00345 -0.00348 0.00071 1.83491 - R34 1.84357 -0.00043 0.00892 -0.00880 0.00831 1.85188 - R35 1.82137 0.01102 -0.01636 0.02029 0.00487 1.82624 - R36 4.54229 0.01761 0.32791 0.04993 0.20078 4.74307 - R37 4.38512 0.00291 0.27190 0.03243 0.16797 4.55308 - R38 1.85205 0.00120 0.00007 -0.00261 -0.00074 1.85131 - R39 1.83365 0.00143 -0.00210 0.00898 0.00832 1.84197 - R40 1.85434 -0.00433 0.01365 -0.01438 0.00824 1.86258 - R41 1.83876 -0.00281 0.00735 -0.00918 0.01017 1.84893 - R42 1.84515 -0.00313 0.01302 -0.01632 0.01037 1.85553 - R43 1.84006 -0.00314 0.01062 -0.01391 0.01264 1.85271 - A1 1.86427 -0.00217 -0.03615 0.00632 -0.01461 1.84966 - A2 2.33360 0.00017 -0.02155 0.00899 -0.00621 2.32739 - A3 2.01164 0.00202 0.06340 -0.00942 0.02656 2.03820 - A4 2.88736 -0.00348 -0.02930 -0.00283 -0.01722 2.87014 - A5 2.80176 -0.00147 0.06989 0.00274 0.03580 2.83756 - A6 2.36303 -0.00025 0.01650 -0.01038 0.00164 2.36466 - A7 1.51106 0.00005 -0.06835 -0.00495 -0.03723 1.47383 - A8 3.00625 -0.00248 0.01218 -0.00001 0.00597 3.01222 - A9 1.76299 0.00237 0.05412 0.00518 0.03009 1.79308 - A10 2.02914 -0.00342 -0.01422 -0.01070 -0.01216 2.01698 - A11 2.66976 -0.00141 -0.03018 -0.01503 -0.02125 2.64850 - A12 2.80504 0.00023 0.03384 0.01144 0.02221 2.82726 - A13 2.23076 -0.00016 0.02161 0.00483 0.01226 2.24302 - A14 0.97069 0.00024 -0.01301 -0.00606 -0.00938 0.96132 - A15 1.84958 -0.00070 -0.03848 0.00402 -0.01772 1.83186 - A16 1.31399 0.00025 0.00181 -0.00237 -0.00096 1.31303 - A17 3.09671 0.00097 0.07769 0.00019 0.03923 3.13594 - A18 1.82585 -0.00061 -0.00689 -0.00077 -0.00328 1.82257 - A19 1.75898 -0.00046 -0.04025 -0.02083 -0.02795 1.73103 - A20 1.79937 -0.00006 0.00413 0.01297 0.00888 1.80825 - A21 2.25431 -0.00024 0.03313 -0.00426 0.01448 2.26878 - A22 2.61932 -0.00136 -0.03324 -0.02246 -0.03043 2.58889 - A23 1.68900 0.00089 0.00639 0.00528 0.00454 1.69355 - A24 1.37959 0.00113 -0.02634 0.00307 -0.01703 1.36256 - A25 1.83005 0.00001 0.00366 -0.00208 0.00080 1.83085 - A26 2.12024 -0.00066 -0.01303 -0.00920 -0.01175 2.10849 - A27 1.63566 -0.00123 -0.01536 -0.00506 -0.01017 1.62550 - A28 2.46007 0.00184 0.01522 0.00542 0.01007 2.47014 - A29 2.34496 -0.00364 -0.06847 -0.02202 -0.04626 2.29870 - A30 2.20232 0.00010 0.00955 0.01420 0.01193 2.21425 - A31 1.72140 0.00357 0.07585 0.00993 0.04165 1.76305 - A32 2.53932 -0.00253 0.05087 0.00362 0.02797 2.56729 - A33 1.31303 0.00082 0.01436 -0.01250 0.00067 1.31370 - A34 2.07334 -0.00025 0.05672 0.00458 0.02988 2.10322 - A35 1.96642 -0.00051 -0.00052 0.00224 0.00028 1.96670 - A36 1.06562 -0.00085 -0.01271 -0.00013 -0.00594 1.05969 - A37 2.35209 -0.00192 -0.06820 -0.01459 -0.04210 2.30999 - A38 1.62442 0.00003 0.05323 0.00446 0.02945 1.65387 - A39 2.07597 0.00080 0.05507 0.00864 0.02596 2.10192 - A40 1.29035 -0.00102 -0.05234 -0.01032 -0.03137 1.25898 - A41 1.86825 -0.00159 -0.03669 -0.02508 -0.03041 1.83784 - A42 3.14159 -0.00008 0.05563 0.01309 -0.03433 3.10727 - A43 1.82513 -0.00013 -0.03272 0.01912 -0.00748 1.81765 - A44 1.85124 0.00107 0.00809 0.00101 0.00776 1.85900 - A45 1.85250 0.00137 0.05683 0.01323 0.03505 1.88755 - A46 1.83279 0.00098 -0.01426 0.02026 0.00229 1.83508 - A47 2.09649 0.00002 -0.01528 -0.02368 -0.02082 2.07567 - A48 1.73467 0.00432 0.11680 -0.00248 0.05663 1.79131 - A49 1.96995 -0.00412 -0.07480 -0.00235 -0.04015 1.92981 - A50 1.56984 -0.00313 -0.03459 0.00417 -0.01579 1.55405 - A51 2.56245 -0.00027 -0.02759 0.00436 -0.01000 2.55244 - A52 2.83795 -0.00063 -0.02034 -0.00667 -0.01313 2.82483 - A53 2.52988 0.00174 0.02442 0.02247 0.02537 2.55525 - A54 1.81183 0.00499 0.01444 0.00640 0.00750 1.81933 - A55 2.16661 -0.00782 -0.09797 -0.01741 -0.05598 2.11063 - A56 2.67037 -0.00040 0.05344 0.00444 0.02926 2.69963 - A57 1.84164 0.00069 -0.00868 0.01036 0.00360 1.84524 - A58 2.55327 0.00094 0.10394 0.01407 0.05874 2.61201 - A59 2.20341 0.00066 0.07701 0.00807 0.04372 2.24713 - A60 1.83448 -0.00006 0.00111 -0.00590 -0.00264 1.83184 - A61 1.43858 -0.00050 0.05090 0.01125 0.03112 1.46971 - A62 2.87044 -0.00114 0.02009 -0.00410 0.00953 2.87997 - A63 1.62634 -0.00068 0.02007 -0.00263 0.00679 1.63313 - A64 2.59114 -0.00031 0.01456 -0.00232 0.01007 2.60122 - A65 1.45886 -0.00053 -0.03286 -0.01575 -0.02327 1.43558 - A66 3.79213 -0.00105 0.03989 -0.00553 0.01793 3.81006 - A67 2.83421 0.00245 0.02767 0.06801 0.04887 2.88308 - A68 2.92636 0.00098 0.07930 -0.02732 0.02732 2.95368 - A69 3.22787 -0.00077 0.01495 -0.04828 -0.01769 3.21018 - D1 3.03958 -0.00037 0.05130 -0.00647 0.02223 3.06180 - D2 0.33629 -0.00080 0.01998 -0.02052 -0.00030 0.33599 - D3 0.88891 0.00061 0.04905 0.00821 0.02872 0.91763 - D4 2.55583 0.00054 0.13976 -0.01557 0.06311 2.61894 - D5 -2.59880 0.00065 0.05484 0.02372 0.03959 -2.55921 - D6 -0.93188 0.00058 0.14555 -0.00005 0.07397 -0.85790 - D7 -0.03626 0.00011 0.07723 -0.19196 -0.05791 -0.09418 - D8 -3.12531 -0.00064 0.05328 -0.13575 -0.04363 3.11424 - D9 -2.71197 0.00046 0.06430 -0.21022 -0.07381 -2.78578 - D10 0.48217 -0.00029 0.04035 -0.15402 -0.05953 0.42264 - D11 -2.93995 0.00036 0.02679 0.01158 0.01985 -2.92010 - D12 -3.04963 -0.00026 -0.02008 -0.04596 -0.03058 -3.08021 - D13 -1.05846 -0.00139 -0.04370 -0.01974 -0.03103 -1.08949 - D14 0.20164 0.00028 0.06762 0.02323 0.05201 0.25365 - D15 -0.91249 0.00047 -0.05064 0.00000 -0.02553 -0.93802 - D16 2.43489 0.00070 0.03731 -0.00804 0.01765 2.45254 - D17 0.67469 -0.00002 -0.09817 -0.08612 -0.09251 0.58218 - D18 -1.22432 -0.00106 -0.10998 -0.03052 -0.06801 -1.29233 - D19 1.88918 -0.00161 -0.12011 -0.02947 -0.07251 1.81667 - D20 1.13679 0.00030 -0.00560 -0.00012 -0.00480 1.13199 - D21 2.76116 0.00082 0.04498 0.00535 0.02347 2.78463 - D22 -1.79547 0.00063 0.08503 -0.00816 0.04003 -1.75544 - D23 -0.17111 0.00115 0.13560 -0.00269 0.06831 -0.10280 - D24 1.56135 -0.00035 0.00573 0.01916 0.01271 1.57406 - D25 -3.09747 0.00017 0.05630 0.02463 0.04099 -3.05648 - D26 -2.00433 0.00073 0.08342 -0.03855 0.02304 -1.98129 - D27 -2.47808 0.00014 0.04845 -0.09242 -0.02527 -2.50335 - D28 1.72346 0.00135 0.06433 0.02844 0.04296 1.76642 - D29 -1.18131 0.00019 0.06370 0.01351 0.03846 -1.14284 - D30 1.65032 0.00054 0.03794 -0.00405 0.01695 1.66727 - D31 -3.05021 -0.00005 0.03079 0.01386 0.02242 -3.02779 - D32 -0.21858 0.00031 0.00503 -0.00370 0.00091 -0.21768 - D33 0.76300 0.00065 0.10009 0.02743 0.06149 0.82449 - D34 -2.15532 -0.00006 -0.02623 0.00967 -0.00800 -2.16332 - D35 -2.78964 0.00102 0.13921 0.04000 0.08726 -2.70238 - D36 0.57522 0.00031 0.01289 0.02224 0.01778 0.59299 - D37 3.08716 0.00082 0.06178 -0.00199 0.02987 3.11703 - D38 -0.01386 -0.00007 -0.00971 -0.00315 -0.00596 -0.01982 - D39 2.53526 -0.00102 -0.08810 -0.05279 -0.06874 2.46651 - D40 -1.67077 -0.00043 -0.05855 -0.00819 0.04726 -1.62351 - D41 -3.02760 0.00085 0.06411 0.05176 0.05899 -2.96861 - D42 0.03303 0.00022 0.02428 0.00795 0.01585 0.04888 - D43 1.79046 0.00018 -0.01688 0.03168 0.00815 1.79861 - D44 2.38038 0.00002 -0.26640 0.05817 3.13556 -0.76725 - D45 1.16769 0.00051 0.05497 0.00734 -0.04749 1.12020 - D46 -2.05486 -0.00012 0.01515 -0.03647 -0.09064 -2.14550 - D47 -0.29743 -0.00015 -0.02601 -0.01273 -0.09834 -0.39577 - D48 0.29249 -0.00032 -0.27554 0.01375 3.02907 -2.96163 - D49 0.04042 0.00027 0.02997 0.00984 0.01978 0.06020 - D50 2.98167 -0.00174 -0.11370 -0.04238 -0.08352 2.89815 - D51 -1.32897 -0.00111 -0.08697 -0.02163 -0.05968 -1.38866 - D52 0.03598 -0.00004 -0.00961 0.03661 0.01077 0.04675 - D53 -2.59557 0.00138 0.10443 0.09668 0.09284 -2.50273 - D54 -3.04863 0.00148 0.10783 0.10425 0.10107 -2.94756 - D55 0.23866 -0.00066 -0.04090 -0.01839 -0.03057 0.20809 - D56 -0.21439 -0.00056 -0.03750 -0.01082 -0.02234 -0.23673 - D57 -1.72279 -0.00056 -0.05001 -0.01970 -0.03464 -1.75743 - D58 1.92308 0.00012 0.00443 0.01443 0.01067 1.93375 - D59 0.43322 0.00007 0.00558 0.00903 0.00722 0.44044 - D60 2.31909 -0.00008 0.00562 0.00500 0.00514 2.32422 - D61 -3.13404 -0.00064 -0.04223 -0.02141 -0.03310 3.11605 - D62 -1.24817 -0.00079 -0.04218 -0.02544 -0.03518 -1.28335 - D63 2.65315 -0.00001 -0.00686 -0.02537 -0.00575 2.64740 - D64 -0.67020 0.00048 0.09438 -0.00936 0.05084 -0.61936 - D65 -0.48610 -0.00029 -0.01356 -0.01885 -0.01625 -0.50235 - D66 -2.50106 -0.00033 -0.08021 -0.01941 -0.04894 -2.55000 - D67 2.81631 -0.00013 -0.08724 -0.02780 -0.06030 2.75601 - D68 0.80135 -0.00017 -0.15389 -0.02836 -0.09299 0.70836 - D69 -2.30981 0.00166 0.11717 0.05706 0.08887 -2.22093 - D70 -1.87846 0.00138 0.11146 0.05774 0.08322 -1.79524 - D71 0.71353 0.00119 0.12618 0.05694 0.09457 0.80810 - D72 -0.82481 0.00229 0.15495 0.04492 0.10100 -0.72381 - D73 -0.39346 0.00201 0.14924 0.04560 0.09534 -0.29812 - D74 2.19853 0.00182 0.16396 0.04481 0.10669 2.30522 - D75 0.08583 0.00045 0.03315 0.04929 0.04031 0.12614 - D76 -0.01401 -0.00009 -0.01008 -0.00334 -0.00646 -0.02048 - D77 -1.82745 0.00176 0.03255 0.02969 0.03002 -1.79743 - D78 3.12758 -0.00003 -0.04502 -0.01320 -0.03254 3.09504 - D79 -0.47465 -0.00110 -0.17162 -0.03870 -0.11757 -0.59222 - D80 0.40055 -0.00030 0.17804 -0.03947 3.10506 -2.77758 - D81 2.74791 -0.00052 -0.10349 0.01348 -0.05071 2.69719 - D82 0.90247 0.00082 0.10210 0.00840 0.05604 0.95851 - D83 1.27974 -0.00225 -0.10437 -0.02225 -0.06833 1.21141 - D84 -2.11344 -0.00243 0.01271 -0.02677 -0.00699 -2.12042 - D85 -0.24943 -0.00104 -0.11518 0.00960 -0.05683 -0.30626 - D86 1.89489 0.00272 0.16922 0.00196 0.07880 1.97369 - D87 0.58891 -0.00047 -0.00631 -0.06964 -0.03895 0.54996 - D88 -2.63401 -0.00029 -0.01470 -0.00157 -0.00514 -2.63915 - D89 -2.12494 -0.00014 -0.02692 -0.00373 -0.01605 -2.14100 - D90 2.04099 0.00149 0.07526 0.03658 0.05714 2.09813 - D91 3.08351 -0.00052 0.05508 0.01217 0.03391 3.11741 - D92 1.58914 0.00159 0.07338 0.04255 0.06222 1.65137 - Item Value Threshold Converged? - Maximum Force 0.017608 0.000450 NO - RMS Force 0.002339 0.000300 NO - Maximum Displacement 0.527037 0.001800 NO - RMS Displacement 0.127719 0.001200 NO - Predicted change in Energy=-5.051805D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:01:08 2024, MaxMem= 13421772800 cpu: 67.9 elap: 4.6 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.106092 3.163407 0.039883 - 2 1 0 -0.146077 3.243489 -0.071857 - 3 1 0 -1.310613 2.228719 -0.082639 - 4 8 0 -1.300875 -0.089475 0.111064 - 5 1 0 -0.344669 -0.005290 -0.064032 - 6 1 0 -1.422152 -1.053469 0.182081 - 7 8 0 1.286617 1.227570 -0.966937 - 8 1 0 2.254541 1.291362 -0.974210 - 9 1 0 1.094383 0.307071 -1.207729 - 10 8 0 2.578980 -4.151484 0.597740 - 11 1 0 3.531510 -3.988688 0.718134 - 12 1 0 2.268984 -4.372099 1.494761 - 13 8 0 -2.809317 -3.266805 -0.432898 - 14 1 0 -1.888375 -3.000212 -0.269335 - 15 1 0 -3.100012 -3.681682 0.395445 - 16 8 0 0.093716 -2.698704 -0.189636 - 17 1 0 1.026865 -2.811647 0.110576 - 18 1 0 0.005898 -3.445076 -0.809117 - 19 8 0 1.851330 3.983246 -0.259603 - 20 1 0 2.698246 3.542800 -0.442605 - 21 1 0 1.671596 4.497257 -1.065852 - 22 8 0 -3.645557 1.277446 0.816440 - 23 1 0 -2.741826 0.933600 0.631832 - 24 1 0 -3.933405 1.692320 -0.012926 - 25 8 0 -2.154363 6.728775 -0.602464 - 26 1 0 -1.227840 6.608093 -0.306928 - 27 1 0 -2.124333 7.586122 -1.047427 - 28 8 0 -3.502958 4.662517 -0.142465 - 29 1 0 -2.559874 4.397374 -0.149389 - 30 1 0 -3.907613 4.091390 0.535890 - 31 8 0 2.034736 6.844417 0.354142 - 32 1 0 2.298588 5.897606 0.280640 - 33 1 0 2.865330 7.357135 0.286853 - 34 8 0 0.208069 -5.847139 -0.266542 - 35 1 0 1.065635 -5.446902 -0.004773 - 36 1 0 0.353468 -6.185062 -1.175316 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.969808 0.000000 - 3 H 0.964615 1.544674 0.000000 - 4 O 3.259485 3.532091 2.326292 0.000000 - 5 H 3.260552 3.254852 2.433966 0.975744 0.000000 - 6 H 4.231094 4.489622 3.294735 0.974186 1.523228 - 7 O 3.238242 2.630154 2.920597 3.097064 2.235235 - 8 H 3.978290 3.223043 3.792606 3.965541 3.043949 - 9 H 3.815400 3.384006 3.277585 2.762919 1.864533 - 10 O 8.209664 7.909483 7.503255 5.638266 5.116306 - 11 H 8.551014 8.151878 7.921082 6.238938 5.612843 - 12 H 8.384012 8.141498 7.672841 5.744509 5.322597 - 13 O 6.668742 7.043233 5.706977 3.559034 4.104636 - 14 H 6.220754 6.485244 5.264065 2.993702 3.375609 - 15 H 7.138444 7.543348 6.193816 4.027620 4.617239 - 16 O 5.988035 5.948196 5.124752 2.973783 2.731746 - 17 H 6.344743 6.170392 5.559354 3.581703 3.128455 - 18 H 6.754952 6.730791 5.869661 3.716780 3.536973 - 19 O 3.083532 2.138252 3.620437 5.163414 4.557310 - 20 H 3.853534 2.883958 4.234069 5.430740 4.689519 - 21 H 3.273737 2.421548 3.873828 5.590959 5.034074 - 22 O 3.257111 4.111053 2.676794 2.804204 3.649178 - 23 H 2.828086 3.545234 2.058197 1.842341 2.666853 - 24 H 3.187567 4.093099 2.677989 3.181255 3.970330 - 25 O 3.771384 4.057337 4.607889 6.908408 6.993750 - 26 H 3.464241 3.542038 4.385895 6.710996 6.676513 - 27 H 4.666848 4.870698 5.504064 7.806085 7.858995 - 28 O 2.832940 3.645172 3.276176 5.243555 5.636432 - 29 H 1.916241 2.676543 2.503632 4.667411 4.929287 - 30 H 2.992607 3.903518 3.255231 4.945219 5.462350 - 31 O 4.849061 4.231324 5.717238 7.698327 7.263258 - 32 H 4.373289 3.625600 5.159364 6.987848 6.476865 - 33 H 5.781050 5.110707 6.623872 8.534645 8.039435 - 34 O 9.111029 9.099606 8.219470 5.964076 5.871433 - 35 H 8.880079 8.774716 8.035407 5.857970 5.621709 - 36 H 9.539439 9.506037 8.646087 6.445759 6.317589 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.723011 0.000000 - 8 H 4.511465 0.970051 0.000000 - 9 H 3.180502 0.970697 1.539262 0.000000 - 10 O 5.077354 5.749142 5.674580 5.034129 0.000000 - 11 H 5.782875 5.923542 5.689781 5.301140 0.973813 - 12 H 5.134289 6.195263 6.178253 5.529717 0.974379 - 13 O 2.683520 6.104202 6.834660 5.349003 5.556853 - 14 H 2.052059 5.333044 6.006514 4.551433 4.694092 - 15 H 3.125418 6.723046 7.434942 6.006102 5.701981 - 16 O 2.267780 4.176462 4.604927 3.327542 2.984471 - 17 H 3.015624 4.188529 4.417989 3.386574 2.107499 - 18 H 2.956617 4.847553 5.245713 3.927124 3.016457 - 19 O 6.023228 2.900513 2.814158 3.871198 8.212085 - 20 H 6.204322 2.761867 2.355515 3.691576 7.765214 - 21 H 6.476047 3.293760 3.259753 4.232135 8.853904 - 22 O 3.283155 5.244927 6.165856 5.244608 8.262322 - 23 H 2.427398 4.344058 5.260328 4.300352 7.360042 - 24 H 3.726094 5.326797 6.274991 5.350245 8.771210 - 25 O 7.855888 6.498958 7.010143 7.222118 11.925815 - 26 H 7.679611 5.975629 6.390609 6.775474 11.448965 - 27 H 8.754843 7.216110 7.668370 7.960554 12.751436 - 28 O 6.091599 5.951357 6.723487 6.421856 10.734267 - 29 H 5.578169 5.050895 5.788457 5.586077 10.002449 - 30 H 5.724707 6.118822 6.934890 6.510088 10.489265 - 31 O 8.623009 5.818411 5.713953 6.786796 11.012056 - 32 H 7.884863 4.938600 4.774313 5.909267 10.058000 - 33 H 9.440961 6.452589 6.225508 7.421148 11.516378 - 34 O 5.083124 7.190641 7.459694 6.288536 3.040303 - 35 H 5.052351 6.747085 6.910680 5.878446 2.081187 - 36 H 5.597196 7.474042 7.716958 6.534355 3.497438 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.531054 0.000000 - 13 O 6.484758 5.543166 0.000000 - 14 H 5.597082 4.719930 0.972605 0.000000 - 15 H 6.646463 5.523703 0.970968 1.540909 0.000000 - 16 O 3.782398 3.220130 2.968083 2.006474 3.392412 - 17 H 2.833338 2.427723 3.901132 2.945931 4.227201 - 18 H 3.880458 3.359879 2.845831 2.019291 3.339705 - 19 O 8.205530 8.547749 8.620610 7.921753 9.148552 - 20 H 7.665830 8.159857 8.758086 7.992379 9.301358 - 21 H 8.868662 9.250897 8.986650 8.337858 9.581163 - 22 O 8.902366 8.207269 4.786477 4.750258 5.006776 - 23 H 7.974404 7.348694 4.333776 4.124967 4.635192 - 24 H 9.409212 8.804540 5.102243 5.125208 5.453551 - 25 O 12.203981 12.132344 10.018451 9.738322 10.500843 - 26 H 11.661644 11.663554 10.001528 9.631056 10.482263 - 27 H 13.003153 12.990881 10.891872 10.617512 11.401633 - 28 O 11.183368 10.845280 7.964901 7.832010 8.371223 - 29 H 10.401134 10.145184 7.673477 7.428969 8.115401 - 30 H 10.984600 10.521427 7.502523 7.417313 7.816175 - 31 O 10.942075 11.276795 11.239266 10.615848 11.711793 - 32 H 9.972477 10.341267 10.516000 9.849075 10.996400 - 33 H 11.373544 11.806337 12.065976 11.409719 12.548011 - 34 O 3.933025 3.086308 3.973716 3.535545 4.008844 - 35 H 2.954576 2.202692 4.466696 3.844796 4.541893 - 36 H 4.302228 3.753046 4.366992 3.998741 4.545407 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.986737 0.000000 - 18 H 0.973930 1.513091 0.000000 - 19 O 6.909599 6.854731 7.673823 0.000000 - 20 H 6.767861 6.593824 7.497565 0.971983 0.000000 - 21 H 7.418849 7.430999 8.119183 0.972908 1.534092 - 22 O 5.550146 6.249036 6.186903 6.220529 6.852799 - 23 H 4.680678 5.338690 5.366482 5.584987 6.128354 - 24 H 5.960707 6.701138 6.522643 6.226745 6.898384 - 25 O 9.700601 10.082078 10.402725 4.868373 5.807221 - 26 H 9.400891 9.694818 10.141032 4.046400 4.982829 - 27 H 10.556192 10.926326 11.237527 5.422847 6.322305 - 28 O 8.193037 8.743366 8.859433 5.398474 6.308628 - 29 H 7.576113 8.056193 8.277829 4.431971 5.335176 - 30 H 7.914695 8.495992 8.597845 5.814630 6.700431 - 31 O 9.753688 9.711575 10.551921 2.931999 3.460597 - 32 H 8.887022 8.803254 9.681410 2.038792 2.495580 - 33 H 10.441686 10.335142 11.227880 3.565100 3.887053 - 34 O 3.151449 3.166521 2.470863 9.966786 9.716117 - 35 H 2.920855 2.638063 2.403605 9.466253 9.147232 - 36 H 3.632317 3.672454 2.786114 10.318751 10.033252 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.494791 0.000000 - 23 H 5.921155 0.984398 0.000000 - 24 H 6.355499 0.970992 1.552814 0.000000 - 25 O 4.453354 5.827001 5.954213 5.373865 0.000000 - 26 H 3.665832 5.960126 5.947546 5.618838 0.979975 - 27 H 4.893925 6.751852 6.888923 6.251386 0.966404 - 28 O 5.258893 3.521156 3.883771 3.004019 2.509926 - 29 H 4.330729 3.441727 3.555439 3.036861 2.409388 - 30 H 5.818752 2.840011 3.367477 2.461178 3.365343 - 31 O 2.767203 7.966844 7.604631 7.892880 4.298490 - 32 H 2.041356 7.547570 7.083111 7.523852 4.615137 - 33 H 3.381378 8.923829 8.533523 8.854535 5.136442 - 34 O 10.477946 8.172086 7.448985 8.605788 12.800295 - 35 H 10.018951 8.251459 7.457401 8.715444 12.608439 - 36 H 10.763893 8.697604 7.970068 9.043318 13.167558 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.519401 0.000000 - 28 O 2.998079 3.356639 0.000000 - 29 H 2.585810 3.341299 0.979671 0.000000 - 30 H 3.771646 4.230854 0.974729 1.542606 0.000000 - 31 O 3.337254 4.451110 5.972718 5.229914 6.551618 - 32 H 3.644959 4.917019 5.946629 5.102967 6.468732 - 33 H 4.203294 5.170056 6.928230 6.195428 7.523288 - 34 O 12.537794 13.656587 11.146299 10.612506 10.786895 - 35 H 12.274943 13.458185 11.094654 10.491663 10.770540 - 36 H 12.919732 13.992904 11.558926 11.023976 11.255688 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.985633 0.000000 - 33 H 0.978414 1.565715 0.000000 - 34 O 12.837350 11.941888 13.480361 0.000000 - 35 H 12.334687 11.414880 12.933186 0.981902 0.000000 - 36 H 13.226233 12.324535 13.850578 0.980410 1.556353 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 8.81D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.255336 -0.458911 -0.147464 - 2 1 0 2.255707 0.505543 -0.045701 - 3 1 0 1.342491 -0.739822 -0.012239 - 4 8 0 -0.970273 -0.926546 -0.179247 - 5 1 0 -0.964815 0.035112 -0.014147 - 6 1 0 -1.921383 -1.128973 -0.237985 - 7 8 0 0.136300 1.773308 0.859064 - 8 1 0 0.118657 2.743195 0.856485 - 9 1 0 -0.762170 1.507053 1.112267 - 10 8 0 -5.348737 2.593721 -0.655505 - 11 1 0 -5.267807 3.555251 -0.786735 - 12 1 0 -5.552138 2.257045 -1.546961 - 13 8 0 -4.003693 -2.690438 0.415542 - 14 1 0 -3.817148 -1.752124 0.240246 - 15 1 0 -4.401543 -3.023463 -0.405183 - 16 8 0 -3.684029 0.247338 0.138412 - 17 1 0 -3.878146 1.164570 -0.169250 - 18 1 0 -4.413709 0.103651 0.767268 - 19 8 0 2.827082 2.559790 0.114675 - 20 1 0 2.319055 3.368633 0.294767 - 21 1 0 3.362980 2.432155 0.916593 - 22 8 0 0.581085 -3.155503 -0.878249 - 23 1 0 0.164557 -2.281931 -0.698202 - 24 1 0 1.027529 -3.398942 -0.051055 - 25 8 0 5.902819 -1.197764 0.463518 - 26 1 0 5.701596 -0.287735 0.160684 - 27 1 0 6.759333 -1.091331 0.898251 - 28 8 0 3.952302 -2.719589 0.040125 - 29 1 0 3.608987 -1.802044 0.041229 - 30 1 0 3.409939 -3.177718 -0.627750 - 31 8 0 5.656003 2.976147 -0.533762 - 32 1 0 4.691221 3.160410 -0.451821 - 33 1 0 6.097850 3.847468 -0.480221 - 34 8 0 -6.829940 0.098027 0.250582 - 35 1 0 -6.505961 0.983382 -0.023854 - 36 1 0 -7.169123 0.223972 1.161788 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4994921 0.1367212 0.1098866 - Leave Link 202 at Mon Mar 18 18:01:08 2024, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 794.0983432543 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3343 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.25D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 174 - GePol: Fraction of low-weight points (<1% of avg) = 5.20% - GePol: Cavity surface area = 432.287 Ang**2 - GePol: Cavity volume = 383.321 Ang**3 - Leave Link 301 at Mon Mar 18 18:01:09 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.15D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:01:09 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:01:09 2024, MaxMem= 13421772800 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999999 0.001190 -0.000173 0.000460 Ang= 0.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.397744291855 - Leave Link 401 at Mon Mar 18 18:01:10 2024, MaxMem= 13421772800 cpu: 23.3 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 33526947. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1501. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2565 1270. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1140. - Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1972 893. - E= -917.162630628553 - DIIS: error= 2.66D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.162630628553 IErMin= 1 ErrMin= 2.66D-03 - ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-03 BMatP= 6.69D-03 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.510 Goal= None Shift= 0.000 - GapD= 0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.68D-04 MaxDP=1.97D-02 OVMax= 2.20D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.66D-04 CP: 9.98D-01 - E= -917.173060354082 Delta-E= -0.010429725530 Rises=F Damp=F - DIIS: error= 5.19D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.173060354082 IErMin= 2 ErrMin= 5.19D-04 - ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 6.69D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 - Coeff-Com: -0.410D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.408D-01 0.104D+01 - Gap= 0.256 Goal= None Shift= 0.000 - RMSDP=8.26D-05 MaxDP=3.51D-03 DE=-1.04D-02 OVMax= 4.83D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.37D-05 CP: 9.98D-01 1.08D+00 - E= -917.173039744855 Delta-E= 0.000020609227 Rises=F Damp=F - DIIS: error= 7.99D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.173060354082 IErMin= 2 ErrMin= 5.19D-04 - ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.32D-04 - IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 - Coeff-Com: -0.436D-01 0.635D+00 0.408D+00 - Coeff-En: 0.000D+00 0.537D+00 0.463D+00 - Coeff: -0.114D-01 0.563D+00 0.449D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=3.93D-05 MaxDP=2.62D-03 DE= 2.06D-05 OVMax= 3.03D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.70D-05 CP: 9.98D-01 1.09D+00 6.20D-01 - E= -917.173219694970 Delta-E= -0.000179950114 Rises=F Damp=F - DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.173219694970 IErMin= 4 ErrMin= 1.62D-04 - ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.32D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 - Coeff-Com: -0.105D-01 0.885D-01 0.199D+00 0.723D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.105D-01 0.883D-01 0.199D+00 0.723D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=7.99D-06 MaxDP=4.60D-04 DE=-1.80D-04 OVMax= 5.62D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.54D-06 CP: 9.98D-01 1.09D+00 7.07D-01 9.04D-01 - E= -917.173227832725 Delta-E= -0.000008137755 Rises=F Damp=F - DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.173227832725 IErMin= 5 ErrMin= 1.24D-05 - ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.11D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.977D-03-0.335D-02 0.382D-01 0.210D+00 0.756D+00 - Coeff: -0.977D-03-0.335D-02 0.382D-01 0.210D+00 0.756D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=1.35D-06 MaxDP=6.45D-05 DE=-8.14D-06 OVMax= 6.03D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.01D-06 CP: 9.98D-01 1.09D+00 7.13D-01 9.27D-01 8.83D-01 - E= -917.173227870755 Delta-E= -0.000000038030 Rises=F Damp=F - DIIS: error= 9.19D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.173227870755 IErMin= 6 ErrMin= 9.19D-06 - ErrMax= 9.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 1.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.498D-03-0.107D-01 0.270D-02 0.519D-01 0.468D+00 0.488D+00 - Coeff: 0.498D-03-0.107D-01 0.270D-02 0.519D-01 0.468D+00 0.488D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=5.58D-07 MaxDP=3.26D-05 DE=-3.80D-08 OVMax= 2.82D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.03D-07 CP: 9.98D-01 1.09D+00 7.15D-01 9.30D-01 9.10D-01 - CP: 5.23D-01 - E= -917.173227915800 Delta-E= -0.000000045046 Rises=F Damp=F - DIIS: error= 4.42D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.173227915800 IErMin= 7 ErrMin= 4.42D-07 - ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 6.28D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-03-0.220D-02-0.155D-03 0.674D-02 0.824D-01 0.104D+00 - Coeff-Com: 0.810D+00 - Coeff: 0.122D-03-0.220D-02-0.155D-03 0.674D-02 0.824D-01 0.104D+00 - Coeff: 0.810D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=4.88D-08 MaxDP=1.76D-06 DE=-4.50D-08 OVMax= 2.45D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.04D-08 CP: 9.98D-01 1.09D+00 7.15D-01 9.30D-01 9.15D-01 - CP: 5.40D-01 1.02D+00 - E= -917.173227915883 Delta-E= -0.000000000083 Rises=F Damp=F - DIIS: error= 2.50D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.173227915883 IErMin= 8 ErrMin= 2.50D-07 - ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 1.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.333D-04-0.503D-03-0.240D-03 0.385D-03 0.148D-01 0.250D-01 - Coeff-Com: 0.424D+00 0.537D+00 - Coeff: 0.333D-04-0.503D-03-0.240D-03 0.385D-03 0.148D-01 0.250D-01 - Coeff: 0.424D+00 0.537D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=1.92D-08 MaxDP=1.22D-06 DE=-8.27D-11 OVMax= 1.30D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.48D-08 CP: 9.98D-01 1.09D+00 7.15D-01 9.30D-01 9.15D-01 - CP: 5.41D-01 1.05D+00 7.40D-01 - E= -917.173227915912 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 8.57D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.173227915912 IErMin= 9 ErrMin= 8.57D-08 - ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 4.90D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.611D-05 0.161D-03-0.100D-03-0.113D-02-0.846D-02-0.723D-02 - Coeff-Com: 0.576D-01 0.265D+00 0.694D+00 - Coeff: -0.611D-05 0.161D-03-0.100D-03-0.113D-02-0.846D-02-0.723D-02 - Coeff: 0.576D-01 0.265D+00 0.694D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=6.03D-09 MaxDP=2.78D-07 DE=-2.93D-11 OVMax= 3.00D-07 - - Error on total polarization charges = 0.01982 - SCF Done: E(RB3LYP) = -917.173227916 A.U. after 9 cycles - NFock= 9 Conv=0.60D-08 -V/T= 2.0094 - KE= 9.086337364536D+02 PE=-3.751794281536D+03 EE= 1.131888973912D+03 - Leave Link 502 at Mon Mar 18 18:01:24 2024, MaxMem= 13421772800 cpu: 351.7 elap: 14.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 269 - Leave Link 701 at Mon Mar 18 18:01:25 2024, MaxMem= 13421772800 cpu: 36.9 elap: 1.3 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:01:25 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:01:27 2024, MaxMem= 13421772800 cpu: 53.6 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.31802288D+00 7.96322283D+00 8.67618697D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001777038 0.007540238 0.001414381 - 2 1 0.007674094 -0.001743083 -0.000647848 - 3 1 0.001840862 -0.003960783 -0.001268584 - 4 8 0.007776717 -0.002072547 -0.001623348 - 5 1 -0.006186287 0.003140235 0.005389401 - 6 1 -0.001422237 0.003593340 -0.000060370 - 7 8 -0.004806950 -0.003985476 0.000872521 - 8 1 -0.000496424 -0.002000126 0.000488279 - 9 1 0.006215298 -0.000065629 -0.006476708 - 10 8 -0.003785984 0.000226316 0.006150815 - 11 1 -0.001355816 -0.000381888 -0.003711379 - 12 1 0.001688007 0.001427590 0.000218828 - 13 8 -0.000450712 0.001875294 0.000242723 - 14 1 -0.001002539 -0.003756022 0.002320472 - 15 1 0.000362690 0.000209673 -0.000787430 - 16 8 0.010390135 -0.002310123 -0.003230640 - 17 1 -0.007687125 0.002329921 0.001936183 - 18 1 -0.001443349 -0.001331285 -0.000104395 - 19 8 0.002493752 0.008573149 -0.001482455 - 20 1 -0.001937477 -0.000346253 0.001640240 - 21 1 -0.001608269 -0.003351193 -0.002026509 - 22 8 0.003922270 0.001062686 -0.000874292 - 23 1 -0.008704678 -0.002203691 0.001372351 - 24 1 -0.000256996 -0.001454532 0.000401579 - 25 8 0.017323705 0.006157548 0.000713735 - 26 1 -0.006661250 0.000063725 -0.000674024 - 27 1 -0.000901945 0.005328366 -0.003214793 - 28 8 -0.010096253 -0.011873947 0.006242839 - 29 1 -0.003613206 -0.000500996 0.000467126 - 30 1 0.002944263 0.000268636 -0.002876370 - 31 8 0.009353620 -0.003305605 -0.002106490 - 32 1 -0.003787891 0.007769197 0.003793226 - 33 1 -0.006586752 -0.004440068 0.000754329 - 34 8 0.007299642 0.002567373 -0.007633647 - 35 1 -0.003850784 -0.005298270 -0.004601385 - 36 1 -0.000865093 0.002248226 0.008981638 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017323705 RMS 0.004504557 - Leave Link 716 at Mon Mar 18 18:01:27 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012818297 RMS 0.002152440 - Search for a local minimum. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21524D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 11 12 - DE= -1.14D-02 DEPred=-5.05D-02 R= 2.25D-01 - Trust test= 2.25D-01 RLast= 5.41D+00 DXMaxT set to 1.89D+00 - ITU= 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00200 0.00270 0.00361 0.00400 0.00427 - Eigenvalues --- 0.00461 0.00481 0.00558 0.00594 0.00619 - Eigenvalues --- 0.00749 0.00792 0.00851 0.00869 0.01010 - Eigenvalues --- 0.01023 0.01213 0.01342 0.01406 0.01421 - Eigenvalues --- 0.01425 0.01426 0.01463 0.01481 0.01529 - Eigenvalues --- 0.01576 0.01693 0.01833 0.02107 0.02882 - Eigenvalues --- 0.03090 0.03928 0.04292 0.04457 0.05018 - Eigenvalues --- 0.05322 0.05639 0.05713 0.06317 0.06431 - Eigenvalues --- 0.06583 0.06718 0.06978 0.07289 0.07749 - Eigenvalues --- 0.08302 0.08639 0.08834 0.09437 0.10046 - Eigenvalues --- 0.10365 0.10679 0.11118 0.11488 0.11791 - Eigenvalues --- 0.12851 0.13176 0.13622 0.13746 0.14209 - Eigenvalues --- 0.14379 0.15191 0.15678 0.15910 0.15963 - Eigenvalues --- 0.16002 0.16014 0.16364 0.16429 0.17332 - Eigenvalues --- 0.17668 0.18418 0.18624 0.20218 0.22740 - Eigenvalues --- 0.26292 0.34432 0.41703 0.42831 0.45848 - Eigenvalues --- 0.48982 0.49590 0.50470 0.50610 0.51003 - Eigenvalues --- 0.51606 0.51854 0.53012 0.53331 0.53362 - Eigenvalues --- 0.53370 0.53375 0.53377 0.53377 0.53377 - Eigenvalues --- 0.53380 0.53436 0.54517 0.56189 0.60941 - Eigenvalues --- 0.63463 0.77428 - RFO step: Lambda=-8.05176929D-03 EMin= 1.99772442D-03 - Quartic linear search produced a step of 0.40953. - Iteration 1 RMS(Cart)= 0.01489256 RMS(Int)= 0.15812872 - Iteration 2 RMS(Cart)= 0.00007331 RMS(Int)= 0.15811638 - Iteration 3 RMS(Cart)= 0.00007205 RMS(Int)= 0.15810426 - Iteration 4 RMS(Cart)= 0.00007081 RMS(Int)= 0.15809236 - Iteration 5 RMS(Cart)= 0.00006960 RMS(Int)= 0.15808065 - Iteration 6 RMS(Cart)= 0.00006841 RMS(Int)= 0.15806916 - Iteration 7 RMS(Cart)= 0.00006724 RMS(Int)= 0.15805786 - Iteration 8 RMS(Cart)= 0.00006609 RMS(Int)= 0.15804676 - Iteration 9 RMS(Cart)= 0.00006496 RMS(Int)= 0.15803585 - Iteration 10 RMS(Cart)= 0.00006386 RMS(Int)= 0.15802513 - Iteration 11 RMS(Cart)= 0.00006277 RMS(Int)= 0.15801459 - Iteration 12 RMS(Cart)= 0.00006171 RMS(Int)= 0.15800424 - Iteration 13 RMS(Cart)= 0.00006066 RMS(Int)= 0.15799406 - Iteration 14 RMS(Cart)= 0.00005964 RMS(Int)= 0.15798406 - Iteration 15 RMS(Cart)= 0.00005863 RMS(Int)= 0.15797423 - Iteration 16 RMS(Cart)= 0.00005764 RMS(Int)= 0.15796456 - Iteration 17 RMS(Cart)= 0.00005667 RMS(Int)= 0.15795507 - Iteration 18 RMS(Cart)= 0.00005572 RMS(Int)= 0.15794573 - Iteration 19 RMS(Cart)= 0.00005478 RMS(Int)= 0.15793655 - Iteration 20 RMS(Cart)= 0.00005386 RMS(Int)= 0.15792753 - Iteration 21 RMS(Cart)= 0.00005296 RMS(Int)= 0.15791866 - Iteration 22 RMS(Cart)= 0.00005207 RMS(Int)= 0.15790994 - Iteration 23 RMS(Cart)= 0.00005121 RMS(Int)= 0.15790137 - Iteration 24 RMS(Cart)= 0.00005035 RMS(Int)= 0.15789294 - Iteration 25 RMS(Cart)= 0.00004951 RMS(Int)= 0.15788466 - Iteration 26 RMS(Cart)= 0.00004869 RMS(Int)= 0.15787651 - Iteration 27 RMS(Cart)= 0.00004788 RMS(Int)= 0.15786851 - Iteration 28 RMS(Cart)= 0.00004709 RMS(Int)= 0.15786063 - Iteration 29 RMS(Cart)= 0.00004630 RMS(Int)= 0.15785289 - Iteration 30 RMS(Cart)= 0.00004554 RMS(Int)= 0.15784528 - Iteration 31 RMS(Cart)= 0.00004478 RMS(Int)= 0.15783779 - Iteration 32 RMS(Cart)= 0.00004405 RMS(Int)= 0.15783043 - Iteration 33 RMS(Cart)= 0.00004332 RMS(Int)= 0.15782319 - Iteration 34 RMS(Cart)= 0.00004260 RMS(Int)= 0.15781608 - Iteration 35 RMS(Cart)= 0.00004190 RMS(Int)= 0.15780908 - Iteration 36 RMS(Cart)= 0.00004121 RMS(Int)= 0.15780220 - Iteration 37 RMS(Cart)= 0.00004054 RMS(Int)= 0.15779543 - Iteration 38 RMS(Cart)= 0.00003987 RMS(Int)= 0.15778877 - Iteration 39 RMS(Cart)= 0.00003922 RMS(Int)= 0.15778223 - Iteration 40 RMS(Cart)= 0.00003858 RMS(Int)= 0.15777579 - Iteration 41 RMS(Cart)= 0.00003794 RMS(Int)= 0.15776946 - Iteration 42 RMS(Cart)= 0.00003732 RMS(Int)= 0.15776323 - Iteration 43 RMS(Cart)= 0.00003671 RMS(Int)= 0.15775710 - Iteration 44 RMS(Cart)= 0.00003612 RMS(Int)= 0.15775108 - Iteration 45 RMS(Cart)= 0.00003553 RMS(Int)= 0.15774516 - Iteration 46 RMS(Cart)= 0.00003495 RMS(Int)= 0.15773933 - Iteration 47 RMS(Cart)= 0.00003438 RMS(Int)= 0.15773360 - Iteration 48 RMS(Cart)= 0.00003382 RMS(Int)= 0.15772796 - Iteration 49 RMS(Cart)= 0.00003327 RMS(Int)= 0.15772241 - Iteration 50 RMS(Cart)= 0.00003273 RMS(Int)= 0.15771696 - Iteration 51 RMS(Cart)= 0.00003220 RMS(Int)= 0.15771159 - Iteration 52 RMS(Cart)= 0.00003168 RMS(Int)= 0.15770632 - Iteration 53 RMS(Cart)= 0.00003117 RMS(Int)= 0.15770112 - Iteration 54 RMS(Cart)= 0.00003066 RMS(Int)= 0.15769602 - Iteration 55 RMS(Cart)= 0.00003017 RMS(Int)= 0.15769099 - Iteration 56 RMS(Cart)= 0.00002968 RMS(Int)= 0.15768605 - Iteration 57 RMS(Cart)= 0.00002920 RMS(Int)= 0.15768119 - Iteration 58 RMS(Cart)= 0.00002873 RMS(Int)= 0.15767641 - Iteration 59 RMS(Cart)= 0.00002827 RMS(Int)= 0.15767170 - Iteration 60 RMS(Cart)= 0.00002781 RMS(Int)= 0.15766707 - Iteration 61 RMS(Cart)= 0.00002736 RMS(Int)= 0.15766252 - Iteration 62 RMS(Cart)= 0.00002692 RMS(Int)= 0.15765804 - Iteration 63 RMS(Cart)= 0.00002649 RMS(Int)= 0.15765363 - Iteration 64 RMS(Cart)= 0.00002607 RMS(Int)= 0.15764929 - Iteration 65 RMS(Cart)= 0.00002565 RMS(Int)= 0.15764503 - Iteration 66 RMS(Cart)= 0.00002524 RMS(Int)= 0.15764083 - Iteration 67 RMS(Cart)= 0.00002483 RMS(Int)= 0.15763670 - Iteration 68 RMS(Cart)= 0.00002443 RMS(Int)= 0.15763264 - Iteration 69 RMS(Cart)= 0.00002404 RMS(Int)= 0.15762864 - Iteration 70 RMS(Cart)= 0.00002366 RMS(Int)= 0.15762470 - Iteration 71 RMS(Cart)= 0.00002328 RMS(Int)= 0.15762083 - Iteration 72 RMS(Cart)= 0.00002291 RMS(Int)= 0.15761702 - Iteration 73 RMS(Cart)= 0.00002254 RMS(Int)= 0.15761328 - Iteration 74 RMS(Cart)= 0.00002218 RMS(Int)= 0.15760959 - Iteration 75 RMS(Cart)= 0.00002183 RMS(Int)= 0.15760596 - Iteration 76 RMS(Cart)= 0.00002148 RMS(Int)= 0.15760239 - Iteration 77 RMS(Cart)= 0.00002114 RMS(Int)= 0.15759888 - Iteration 78 RMS(Cart)= 0.00002080 RMS(Int)= 0.15759542 - Iteration 79 RMS(Cart)= 0.00002047 RMS(Int)= 0.15759202 - Iteration 80 RMS(Cart)= 0.00002015 RMS(Int)= 0.15758868 - Iteration 81 RMS(Cart)= 0.00001983 RMS(Int)= 0.15758538 - Iteration 82 RMS(Cart)= 0.00001951 RMS(Int)= 0.15758214 - Iteration 83 RMS(Cart)= 0.00001920 RMS(Int)= 0.15757895 - Iteration 84 RMS(Cart)= 0.00001890 RMS(Int)= 0.15757581 - Iteration 85 RMS(Cart)= 0.00001860 RMS(Int)= 0.15757273 - Iteration 86 RMS(Cart)= 0.00001830 RMS(Int)= 0.15756969 - Iteration 87 RMS(Cart)= 0.00001801 RMS(Int)= 0.15756670 - Iteration 88 RMS(Cart)= 0.00001773 RMS(Int)= 0.15756375 - Iteration 89 RMS(Cart)= 0.00001745 RMS(Int)= 0.15756086 - Iteration 90 RMS(Cart)= 0.00001717 RMS(Int)= 0.15755801 - Iteration 91 RMS(Cart)= 0.00001690 RMS(Int)= 0.15755520 - Iteration 92 RMS(Cart)= 0.00001663 RMS(Int)= 0.15755244 - Iteration 93 RMS(Cart)= 0.00001637 RMS(Int)= 0.15754972 - Iteration 94 RMS(Cart)= 0.00001611 RMS(Int)= 0.15754705 - Iteration 95 RMS(Cart)= 0.00001585 RMS(Int)= 0.15754442 - Iteration 96 RMS(Cart)= 0.00001560 RMS(Int)= 0.15754183 - Iteration 97 RMS(Cart)= 0.00001536 RMS(Int)= 0.15753928 - Iteration 98 RMS(Cart)= 0.00001512 RMS(Int)= 0.15753677 - Iteration 99 RMS(Cart)= 0.00001488 RMS(Int)= 0.15753431 - Iteration100 RMS(Cart)= 0.00001464 RMS(Int)= 0.15753188 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 8.32D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01388761 RMS(Int)= 0.15732907 - New curvilinear step failed, DQL= 7.00D+00 SP=-4.89D-03. - ITry= 2 IFail=1 DXMaxC= 6.22D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01285935 RMS(Int)= 0.15662433 - New curvilinear step failed, DQL= 7.00D+00 SP=-1.51D-02. - ITry= 3 IFail=1 DXMaxC= 5.74D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.00D+00 SP=-1.08D-02. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.00D+00 SP=-2.24D-02. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.00D+00 SP=-3.46D-02. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.99D+00 SP=-4.73D-02. - ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.99D+00 SP=-6.06D-02. - ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.99D+00 SP=-7.46D-02. - ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.99D+00 SP=-8.92D-02. - ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02947199 RMS(Int)= 0.54588697 XScale= 0.32919394 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00589440 RMS(Int)= 0.15794655 XScale= 38.03139591 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00589426 RMS(Int)= 0.15435863 XScale= 12.74623294 - RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00589414 RMS(Int)= 0.47463115 XScale= 0.33162835 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00542261 RMS(Int)= 0.47343493 XScale= 0.33253584 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00108452 RMS(Int)= 0.15296754 XScale= 8.13427288 - RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00108457 RMS(Int)= 0.15506425 XScale= 2.42164820 - RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00108502 RMS(Int)= 0.45707538 XScale= 0.34509812 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00106766 RMS(Int)= 0.45633235 XScale= 0.34568490 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00021353 RMS(Int)= 0.17651320 XScale= 1.29001082 - RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00021365 RMS(Int)= 0.31412371 XScale= 0.51939911 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00021331 RMS(Int)= 0.31383065 XScale= 0.51996193 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.18948212 XScale= 1.08690030 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.20941291 XScale= 0.89943454 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.20940512 XScale= 0.89949142 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.19281052 XScale= 1.04812898 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.19643646 XScale= 1.01000950 - RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.20038070 XScale= 0.97260805 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.20038017 XScale= 0.97261279 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.19719821 XScale= 1.00247914 - RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.19797285 XScale= 0.99497777 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.19797284 XScale= 0.99497786 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.19735207 XScale= 1.00097689 - RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.19750644 XScale= 0.99947581 - RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.19766133 XScale= 0.99797589 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.19766133 XScale= 0.99797590 - RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.19753737 XScale= 0.99917575 - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83267 0.00306 0.00212 -0.00050 0.00026 1.83294 - R2 1.82286 0.00524 0.00286 -0.00115 -0.00015 1.82271 - R3 3.62117 0.00035 0.03912 0.04894 0.00856 3.62973 - R4 4.04071 -0.00423 0.00078 -0.01359 -0.00122 4.03949 - R5 4.39606 -0.00114 0.04928 0.07998 0.01190 4.40796 - R6 3.88943 0.00367 0.06779 0.12653 0.01880 3.90823 - R7 1.84389 -0.00280 -0.00111 -0.00496 -0.00050 1.84339 - R8 1.84094 -0.00115 0.00239 -0.00910 -0.00065 1.84030 - R9 3.48152 0.00165 0.03759 0.04843 0.00798 3.48950 - R10 3.52346 0.00504 0.06841 0.10411 0.01778 3.54123 - R11 3.87783 0.00177 0.04325 0.07826 0.01175 3.88957 - R12 4.28548 0.00005 0.03879 0.05585 0.00916 4.29465 - R13 1.83313 -0.00039 0.00103 -0.00175 -0.00047 1.83266 - R14 1.83435 -0.00101 0.00181 -0.00800 -0.00050 1.83386 - R15 5.48117 0.00351 0.06735 0.12317 0.01907 5.50024 - R16 4.45128 0.00186 0.04391 0.07569 0.01119 4.46247 - R17 1.84024 -0.00184 0.00075 -0.00682 -0.00055 1.83969 - R18 1.84131 -0.00140 0.00056 -0.00378 -0.00027 1.84104 - R19 3.98260 -0.00066 0.02876 0.04203 0.00698 3.98958 - R20 3.93287 -0.00125 0.01578 -0.02633 -0.00058 3.93229 - R21 4.16248 0.00124 0.06568 0.10100 0.01656 4.17905 - R22 1.83796 -0.00041 -0.00010 -0.00014 -0.00000 1.83796 - R23 1.83486 -0.00086 0.00009 -0.00089 -0.00005 1.83481 - R24 3.81591 0.00128 0.02740 0.05014 0.00750 3.82341 - R25 1.86466 -0.00778 0.00463 -0.02436 -0.00178 1.86289 - R26 1.84046 -0.00033 -0.00291 0.00289 -0.00004 1.84042 - R27 4.54216 -0.00078 0.02865 0.02523 0.00519 4.54734 - R28 1.83678 -0.00101 0.00042 -0.00169 -0.00022 1.83656 - R29 1.83853 -0.00007 0.00060 -0.00090 -0.00138 1.83715 - R30 3.85276 -0.00117 0.00647 -0.00200 -0.00081 3.85195 - R31 3.85760 0.00174 0.04938 0.07687 0.01414 3.87175 - R32 1.86024 -0.00359 0.00075 -0.01288 -0.00117 1.85907 - R33 1.83491 -0.00090 0.00029 -0.00197 -0.00011 1.83480 - R34 1.85188 -0.00651 0.00340 -0.02026 -0.00158 1.85030 - R35 1.82624 0.00618 0.00199 -0.00170 0.00004 1.82628 - R36 4.74307 0.01282 0.08223 0.12917 0.02051 4.76358 - R37 4.55308 0.00181 0.06879 0.10682 0.01708 4.57016 - R38 1.85131 -0.00055 -0.00030 -0.00793 -0.00075 1.85056 - R39 1.84197 -0.00337 0.00341 -0.01473 -0.00109 1.84088 - R40 1.86258 -0.00828 0.00337 -0.02045 -0.00106 1.86152 - R41 1.84893 -0.00797 0.00416 -0.02167 -0.00117 1.84777 - R42 1.85553 -0.00795 0.00425 -0.01791 -0.00111 1.85442 - R43 1.85271 -0.00923 0.00518 -0.02238 -0.00142 1.85128 - A1 1.84966 -0.00167 -0.00598 -0.01198 -0.00173 1.84793 - A2 2.32739 -0.00032 -0.00254 -0.01448 -0.00163 2.32576 - A3 2.03820 0.00199 0.01088 0.03146 0.00343 2.04163 - A4 2.87014 -0.00289 -0.00705 -0.01338 -0.00310 2.86704 - A5 2.83756 -0.00153 0.01466 0.02157 0.00395 2.84151 - A6 2.36466 0.00035 0.00067 0.01417 0.00137 2.36604 - A7 1.47383 0.00044 -0.01525 -0.02283 -0.00375 1.47008 - A8 3.01222 -0.00077 0.00245 0.01913 0.00224 3.01446 - A9 1.79308 0.00030 0.01232 0.00303 0.00142 1.79450 - A10 2.01698 -0.00191 -0.00498 -0.00114 -0.00057 2.01642 - A11 2.64850 -0.00179 -0.00870 -0.02510 0.00322 2.65173 - A12 2.82726 0.00005 0.00910 0.01261 0.00206 2.82932 - A13 2.24302 0.00005 0.00502 0.01455 0.00186 2.24488 - A14 0.96132 0.00004 -0.00384 -0.01167 -0.00148 0.95984 - A15 1.83186 -0.00006 -0.00726 -0.00743 -0.00256 1.82929 - A16 1.31303 -0.00023 -0.00039 -0.00708 -0.00076 1.31227 - A17 3.13594 0.00050 0.01606 0.02513 0.00558 3.14152 - A18 1.82257 0.00000 -0.00134 0.00497 0.00008 1.82264 - A19 1.73103 -0.00106 -0.01145 -0.02710 -0.00285 1.72819 - A20 1.80825 -0.00078 0.00364 0.00054 0.00047 1.80872 - A21 2.26878 -0.00012 0.00593 0.00597 0.00101 2.26979 - A22 2.58889 -0.00180 -0.01246 -0.03241 -0.00444 2.58445 - A23 1.69355 0.00161 0.00186 0.01007 0.00117 1.69472 - A24 1.36256 0.00122 -0.00697 -0.00826 -0.00158 1.36098 - A25 1.83085 -0.00010 0.00033 -0.00203 -0.00016 1.83069 - A26 2.10849 -0.00082 -0.00481 -0.01354 -0.00176 2.10673 - A27 1.62550 -0.00064 -0.00416 -0.00593 -0.00099 1.62451 - A28 2.47014 0.00141 0.00412 0.00674 0.00103 2.47116 - A29 2.29870 -0.00229 -0.01895 -0.02356 -0.00408 2.29462 - A30 2.21425 0.00065 0.00488 0.01907 0.00228 2.21653 - A31 1.76305 0.00166 0.01706 0.00791 0.00235 1.76540 - A32 2.56729 -0.00058 0.01146 0.02950 0.00395 2.57125 - A33 1.31370 -0.00013 0.00027 -0.01510 -0.00142 1.31228 - A34 2.10322 -0.00006 0.01224 0.02160 0.00320 2.10643 - A35 1.96670 0.00009 0.00012 0.00755 0.00069 1.96739 - A36 1.05969 -0.00047 -0.00243 -0.00403 0.00035 1.06004 - A37 2.30999 -0.00149 -0.01724 -0.03085 -0.00496 2.30504 - A38 1.65387 -0.00039 0.01206 0.01670 0.00793 1.66180 - A39 2.10192 0.00049 0.01063 0.00920 0.00395 2.10587 - A40 1.25898 -0.00095 -0.01285 -0.02085 -0.00413 1.25485 - A41 1.83784 -0.00149 -0.01245 -0.03030 -0.00453 1.83331 - A42 3.10727 -0.00008 -0.01406 -0.01471 -0.00584 3.10142 - A43 1.81765 0.00017 -0.00306 0.00463 -0.00371 1.81394 - A44 1.85900 0.00089 0.00318 0.01250 -0.00097 1.85803 - A45 1.88755 0.00117 0.01435 0.02230 0.00419 1.89173 - A46 1.83508 -0.00008 0.00094 -0.00582 -0.00050 1.83458 - A47 2.07567 0.00021 -0.00853 -0.00073 -0.00072 2.07495 - A48 1.79131 0.00045 0.02319 -0.00344 0.00191 1.79322 - A49 1.92981 -0.00133 -0.01644 -0.00382 -0.00197 1.92784 - A50 1.55405 -0.00046 -0.00647 0.01049 0.00035 1.55440 - A51 2.55244 0.00087 -0.00410 0.00998 0.00054 2.55299 - A52 2.82483 0.00048 -0.00538 0.00526 -0.00003 2.82480 - A53 2.55525 0.00096 0.01039 0.01278 0.00220 2.55745 - A54 1.81933 0.00320 0.00307 -0.00368 -0.00008 1.81924 - A55 2.11063 -0.00637 -0.02292 -0.04409 -0.00646 2.10418 - A56 2.69963 -0.00002 0.01198 0.02544 0.00362 2.70325 - A57 1.84524 -0.00054 0.00147 -0.01236 -0.00168 1.84355 - A58 2.61201 0.00064 0.02406 0.04235 -0.00438 2.60763 - A59 2.24713 0.00047 0.01791 0.03063 0.01046 2.25759 - A60 1.83184 -0.00034 -0.00108 -0.00596 -0.00069 1.83115 - A61 1.46971 -0.00163 0.01275 0.02154 0.00327 1.47298 - A62 2.87997 -0.00177 0.00390 0.00129 0.00052 2.88049 - A63 1.63313 -0.00134 0.00278 0.00286 0.00049 1.63362 - A64 2.60122 -0.00037 0.00413 0.00364 0.00085 2.60207 - A65 1.43558 0.00001 -0.00953 -0.02142 -0.00294 1.43265 - A66 3.81006 -0.00162 0.00734 0.00189 0.00086 3.81092 - A67 2.88308 0.00162 0.02001 0.00821 0.00258 2.88566 - A68 2.95368 0.00089 0.01119 0.04148 0.00405 2.95773 - A69 3.21018 -0.00041 -0.00725 0.01106 0.00045 3.21063 - D1 3.06180 -0.00051 0.00910 0.01769 -0.00190 3.05990 - D2 0.33599 -0.00090 -0.00012 -0.00479 -0.00295 0.33304 - D3 0.91763 0.00067 0.01176 0.01897 0.00398 0.92160 - D4 2.61894 0.00078 0.02584 0.06700 0.01056 2.62950 - D5 -2.55921 0.00052 0.01621 0.02641 0.00367 -2.55555 - D6 -0.85790 0.00063 0.03030 0.07445 0.01025 -0.84765 - D7 -0.09418 0.00034 -0.02372 0.03195 -0.00029 -0.09446 - D8 3.11424 -0.00027 -0.01787 0.03038 0.00022 3.11446 - D9 -2.78578 0.00063 -0.03023 0.01668 -0.00036 -2.78614 - D10 0.42264 0.00002 -0.02438 0.01511 0.00015 0.42279 - D11 -2.92010 0.00016 0.00813 0.01252 0.00202 -2.91808 - D12 -3.08021 -0.00041 -0.01252 -0.03995 -0.00798 -3.08819 - D13 -1.08949 -0.00131 -0.01271 -0.03135 -0.00761 -1.09710 - D14 0.25365 0.00026 0.02130 0.02924 0.00677 0.26041 - D15 -0.93802 0.00065 -0.01046 -0.01554 -0.00140 -0.93942 - D16 2.45254 0.00082 0.00723 0.02382 0.00334 2.45588 - D17 0.58218 0.00089 -0.03789 -0.02464 -0.00646 0.57571 - D18 -1.29233 -0.00095 -0.02785 -0.05162 -0.01069 -1.30301 - D19 1.81667 -0.00117 -0.02970 -0.05190 -0.01073 1.80594 - D20 1.13199 0.00037 -0.00197 0.00277 0.00023 1.13222 - D21 2.78463 0.00070 0.00961 0.02219 0.00324 2.78787 - D22 -1.75544 0.00057 0.01639 0.04259 0.00506 -1.75038 - D23 -0.10280 0.00090 0.02797 0.06201 0.00807 -0.09473 - D24 1.57406 -0.00032 0.00521 0.00111 0.00101 1.57507 - D25 -3.05648 0.00001 0.01678 0.02053 0.00402 -3.05246 - D26 -1.98129 0.00083 0.00944 0.08587 0.00925 -1.97203 - D27 -2.50335 0.00008 -0.01035 0.03378 0.00242 -2.50093 - D28 1.76642 0.00123 0.01759 0.03963 0.00035 1.76677 - D29 -1.14284 0.00008 0.01575 0.03343 0.00474 -1.13810 - D30 1.66727 0.00038 0.00694 0.01090 0.00174 1.66901 - D31 -3.02779 -0.00021 0.00918 0.01795 0.00260 -3.02519 - D32 -0.21768 0.00010 0.00037 -0.00457 -0.00040 -0.21807 - D33 0.82449 0.00056 0.02518 0.05586 0.00777 0.83227 - D34 -2.16332 0.00030 -0.00328 0.01852 0.00150 -2.16182 - D35 -2.70238 0.00065 0.03574 0.06893 0.01003 -2.69235 - D36 0.59299 0.00039 0.00728 0.03158 0.00376 0.59675 - D37 3.11703 0.00039 0.01223 0.01534 -0.00049 3.11654 - D38 -0.01982 -0.00003 -0.00244 -0.00589 -0.00517 -0.02499 - D39 2.46651 -0.00099 -0.02815 -0.07464 -0.01455 2.45196 - D40 -1.62351 -0.00042 0.01936 -0.03817 -1.01660 -2.64010 - D41 -2.96861 0.00077 0.02416 0.06057 0.02151 -2.94710 - D42 0.04888 0.00013 0.00649 0.01569 0.01302 0.06190 - D43 1.79861 0.00052 0.00334 0.02451 0.00941 1.80802 - D44 -0.76725 0.00006 1.28411 -0.05749 0.05044 -0.71681 - D45 1.12020 0.00031 -0.01945 0.02955 1.02476 2.14495 - D46 -2.14550 -0.00034 -0.03712 -0.01532 1.01626 -1.12924 - D47 -0.39577 0.00005 -0.04027 -0.00650 1.01265 0.61688 - D48 -2.96163 -0.00041 1.24050 -0.08850 1.05368 -1.90795 - D49 0.06020 0.00017 0.00810 0.01967 0.01610 0.07631 - D50 2.89815 -0.00141 -0.03420 -0.05167 -0.00844 2.88971 - D51 -1.38866 -0.00098 -0.02444 -0.03798 -0.00610 -1.39476 - D52 0.04675 0.00053 0.00441 0.03368 0.00366 0.05041 - D53 -2.50273 0.00129 0.03802 0.07721 0.01093 -2.49180 - D54 -2.94756 0.00139 0.04139 0.08777 0.01233 -2.93523 - D55 0.20809 -0.00040 -0.01252 -0.02768 -0.00390 0.20419 - D56 -0.23673 -0.00029 -0.00915 -0.01711 -0.00250 -0.23923 - D57 -1.75743 -0.00045 -0.01419 -0.03273 -0.00451 -1.76194 - D58 1.93375 0.00011 0.00437 0.01275 0.00166 1.93541 - D59 0.44044 -0.00010 0.00296 0.01317 0.00156 0.44199 - D60 2.32422 -0.00006 0.00210 0.01204 0.00132 2.32554 - D61 3.11605 -0.00079 -0.01356 -0.02806 -0.00402 3.11203 - D62 -1.28335 -0.00075 -0.01441 -0.02920 -0.00426 -1.28761 - D63 2.64740 0.00001 -0.00235 -0.00994 -0.00097 2.64643 - D64 -0.61936 0.00024 0.02082 0.02198 0.00427 -0.61509 - D65 -0.50235 -0.00042 -0.00666 -0.02732 -0.00328 -0.50563 - D66 -2.55000 -0.00030 -0.02004 -0.04514 -0.00624 -2.55624 - D67 2.75601 -0.00034 -0.02470 -0.05294 -0.00757 2.74844 - D68 0.70836 -0.00022 -0.03808 -0.07076 -0.01053 0.69783 - D69 -2.22093 0.00195 0.03640 0.08414 0.01169 -2.20924 - D70 -1.79524 0.00139 0.03408 0.08135 0.01109 -1.78415 - D71 0.80810 0.00122 0.03873 0.08686 0.01220 0.82030 - D72 -0.72381 0.00182 0.04136 0.07806 0.01155 -0.71226 - D73 -0.29812 0.00126 0.03904 0.07527 0.01095 -0.28716 - D74 2.30522 0.00109 0.04369 0.08078 0.01206 2.31728 - D75 0.12614 0.00048 0.01651 0.04232 0.00398 0.13012 - D76 -0.02048 -0.00005 -0.00265 -0.00631 -0.00541 -0.02588 - D77 -1.79743 0.00177 0.01229 0.03129 -0.00083 -1.79826 - D78 3.09504 -0.00012 -0.01333 -0.01938 -0.00874 3.08630 - D79 -0.59222 -0.00094 -0.04815 -0.08900 0.03989 -0.55234 - D80 -2.77758 -0.00016 1.27162 0.03756 0.01338 -2.76419 - D81 2.69719 -0.00019 -0.02077 -0.03134 0.05183 2.74903 - D82 0.95851 0.00140 0.02295 0.09778 0.01160 0.97011 - D83 1.21141 -0.00191 -0.02798 -0.03933 -0.00649 1.20492 - D84 -2.12042 -0.00206 -0.00286 -0.01380 -0.00160 -2.12202 - D85 -0.30626 0.00014 -0.02327 -0.02061 -0.00418 -0.31044 - D86 1.97369 0.00140 0.03227 0.02087 0.00509 1.97877 - D87 0.54996 -0.00011 -0.01595 -0.01410 -0.00296 0.54700 - D88 -2.63915 -0.00015 -0.00211 -0.00621 -0.01347 -2.65262 - D89 -2.14100 -0.00025 -0.00657 -0.01623 0.01080 -2.13019 - D90 2.09813 0.00139 0.02340 0.04037 0.00616 2.10429 - D91 3.11741 -0.00094 0.01389 0.01685 0.00293 3.12034 - D92 1.65137 0.00157 0.02548 0.04855 0.00722 1.65858 - Item Value Threshold Converged? - Maximum Force 0.012818 0.000450 NO - RMS Force 0.002152 0.000300 NO - Maximum Displacement 0.060945 0.001800 NO - RMS Displacement 0.014233 0.001200 NO - Predicted change in Energy=-1.180695D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:01:29 2024, MaxMem= 13421772800 cpu: 21.2 elap: 1.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.106546 3.167043 0.041896 - 2 1 0 -0.147095 3.246697 -0.076032 - 3 1 0 -1.310651 2.232210 -0.079586 - 4 8 0 -1.305399 -0.092684 0.109669 - 5 1 0 -0.350245 -0.006647 -0.068760 - 6 1 0 -1.426334 -1.056526 0.178632 - 7 8 0 1.283292 1.224991 -0.984235 - 8 1 0 2.251070 1.287293 -0.978196 - 9 1 0 1.095557 0.302578 -1.220145 - 10 8 0 2.575942 -4.156982 0.624188 - 11 1 0 3.527136 -3.992515 0.750385 - 12 1 0 2.260357 -4.377631 1.519095 - 13 8 0 -2.811864 -3.274892 -0.442748 - 14 1 0 -1.891339 -3.009672 -0.274671 - 15 1 0 -3.106005 -3.692316 0.383062 - 16 8 0 0.092459 -2.706654 -0.189052 - 17 1 0 1.021176 -2.820169 0.121424 - 18 1 0 0.008962 -3.452347 -0.809913 - 19 8 0 1.846434 3.991596 -0.276863 - 20 1 0 2.691958 3.548341 -0.458896 - 21 1 0 1.669640 4.499998 -1.086429 - 22 8 0 -3.653257 1.275120 0.818697 - 23 1 0 -2.750680 0.930302 0.633558 - 24 1 0 -3.943735 1.683538 -0.012884 - 25 8 0 -2.137557 6.744265 -0.592420 - 26 1 0 -1.212512 6.616859 -0.297858 - 27 1 0 -2.103748 7.602113 -1.036193 - 28 8 0 -3.503360 4.677607 -0.125683 - 29 1 0 -2.562231 4.407223 -0.137811 - 30 1 0 -3.907855 4.106847 0.552245 - 31 8 0 2.029355 6.844491 0.363210 - 32 1 0 2.301579 5.902720 0.266631 - 33 1 0 2.851483 7.366592 0.276002 - 34 8 0 0.224691 -5.856258 -0.282848 - 35 1 0 1.076352 -5.454100 -0.007301 - 36 1 0 0.385506 -6.191053 -1.189368 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.969948 0.000000 - 3 H 0.964535 1.543716 0.000000 - 4 O 3.266489 3.539438 2.332590 0.000000 - 5 H 3.264436 3.259689 2.436181 0.975478 0.000000 - 6 H 4.237864 4.496558 3.300885 0.973844 1.523619 - 7 O 3.245895 2.637828 2.925991 3.103903 2.241311 - 8 H 3.980909 3.225579 3.792918 3.966895 3.044371 - 9 H 3.827161 3.394262 3.288494 2.772946 1.873941 - 10 O 8.218340 7.919577 7.511503 5.643408 5.125235 - 11 H 8.557583 8.160216 7.927183 6.242803 5.620696 - 12 H 8.392869 8.152952 7.681008 5.749945 5.333107 - 13 O 6.681431 7.054545 5.719589 3.563854 4.108633 - 14 H 6.234414 6.498000 5.277555 2.999977 3.381646 - 15 H 7.152974 7.557501 6.207846 4.034139 4.624123 - 16 O 5.999272 5.959241 5.135472 2.979275 2.738703 - 17 H 6.354545 6.181482 5.568156 3.585006 3.135742 - 18 H 6.766554 6.740929 5.881236 3.722971 3.542765 - 19 O 3.082465 2.137607 3.619605 5.173471 4.566690 - 20 H 3.850301 2.880590 4.230479 5.436836 4.695226 - 21 H 3.279801 2.427383 3.877980 5.601270 5.042364 - 22 O 3.266271 4.120780 2.685281 2.808210 3.652450 - 23 H 2.838354 3.556383 2.068145 1.846563 2.670807 - 24 H 3.202097 4.106328 2.690468 3.182892 3.971525 - 25 O 3.776488 4.057287 4.615778 6.923098 7.003107 - 26 H 3.468125 3.541512 4.391175 6.722549 6.683324 - 27 H 4.671888 4.870323 5.511802 7.820503 7.867905 - 28 O 2.838063 3.648902 3.284823 5.257575 5.646911 - 29 H 1.920771 2.680209 2.510085 4.678679 4.937601 - 30 H 2.998503 3.908696 3.264804 4.960314 5.473853 - 31 O 4.843630 4.227764 5.711816 7.701251 7.265480 - 32 H 4.376043 3.628757 5.161464 6.998556 6.485775 - 33 H 5.775553 5.107732 6.619039 8.540967 8.045780 - 34 O 9.126752 9.112891 8.235405 5.976122 5.881695 - 35 H 8.893343 8.786661 8.048749 5.867810 5.631492 - 36 H 9.555950 9.518104 8.663713 6.460399 6.328030 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.728224 0.000000 - 8 H 4.511656 0.969800 0.000000 - 9 H 3.188052 0.970435 1.537339 0.000000 - 10 O 5.082279 5.763992 5.684479 5.047849 0.000000 - 11 H 5.786519 5.938528 5.700237 5.314451 0.973522 - 12 H 5.139871 6.213750 6.190954 5.546580 0.974237 - 13 O 2.688300 6.108393 6.836193 5.354492 5.562813 - 14 H 2.058274 5.339863 6.009859 4.559218 4.699028 - 15 H 3.132168 6.731667 7.439609 6.015195 5.706012 - 16 O 2.272630 4.184284 4.608032 3.335391 2.988729 - 17 H 3.017287 4.201728 4.426404 3.399543 2.111193 - 18 H 2.962643 4.850959 5.245908 3.930451 3.023664 - 19 O 6.033409 2.910602 2.822916 3.881037 8.230637 - 20 H 6.210601 2.767359 2.361439 3.696346 7.781936 - 21 H 6.485398 3.299299 3.266688 4.238606 8.870789 - 22 O 3.287163 5.255720 6.171713 5.258702 8.267314 - 23 H 2.430706 4.356263 5.267134 4.315529 7.365694 - 24 H 3.725847 5.336253 6.282073 5.362741 8.776316 - 25 O 7.871003 6.505237 7.013374 7.234804 11.938777 - 26 H 7.691137 5.981002 6.392459 6.785863 11.457669 - 27 H 8.769647 7.220971 7.671034 7.971988 12.764508 - 28 O 6.106302 5.964034 6.733088 6.441177 10.750357 - 29 H 5.589540 5.062715 5.797248 5.603479 10.016340 - 30 H 5.740901 6.133015 6.944386 6.530540 10.504079 - 31 O 8.625655 5.826749 5.721100 6.795265 11.018134 - 32 H 7.895326 4.948001 4.780618 5.918326 10.069792 - 33 H 9.447651 6.462714 6.236296 7.431152 11.532125 - 34 O 5.096693 7.194211 7.457884 6.290325 3.039512 - 35 H 5.063266 6.753331 6.911510 5.883086 2.080880 - 36 H 5.614050 7.473006 7.710420 6.532409 3.496347 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.530999 0.000000 - 13 O 6.490106 5.549080 0.000000 - 14 H 5.601481 4.724985 0.972604 0.000000 - 15 H 6.650083 5.527935 0.970939 1.540788 0.000000 - 16 O 3.785893 3.226409 2.970244 2.008632 3.395440 - 17 H 2.837220 2.432023 3.900931 2.945428 4.226431 - 18 H 3.886368 3.368859 2.850151 2.023262 3.344217 - 19 O 8.223504 8.569758 8.633025 7.936542 9.165405 - 20 H 7.682733 8.180449 8.766346 8.003004 9.314096 - 21 H 8.885209 9.270922 8.997062 8.350728 9.595842 - 22 O 8.905655 8.210663 4.796019 4.760173 5.016442 - 23 H 7.978643 7.353150 4.341179 4.133611 4.643016 - 24 H 9.413504 8.807695 5.104111 5.129043 5.455124 - 25 O 12.213530 12.144822 10.042937 9.762216 10.526712 - 26 H 11.667128 11.672229 10.021260 9.650463 10.503716 - 27 H 13.012844 13.003429 10.916174 10.641194 11.427289 - 28 O 11.196713 10.859238 7.988801 7.855893 8.394779 - 29 H 10.412727 10.157576 7.692217 7.448434 8.134466 - 30 H 10.996272 10.534135 7.528697 7.442780 7.842100 - 31 O 10.946869 11.283858 11.246728 10.624654 11.721631 - 32 H 9.982568 10.356446 10.529914 9.864294 11.014546 - 33 H 11.389067 11.824613 12.076062 11.422103 12.561949 - 34 O 3.930299 3.094717 3.988695 3.546928 4.027358 - 35 H 2.952399 2.211456 4.478480 3.854076 4.555038 - 36 H 4.297214 3.760232 4.391425 4.017696 4.572403 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.985798 0.000000 - 18 H 0.973908 1.513808 0.000000 - 19 O 6.924644 6.873124 7.685879 0.000000 - 20 H 6.779024 6.609554 7.505419 0.971865 0.000000 - 21 H 7.431595 7.447433 8.128598 0.972176 1.531203 - 22 O 5.558819 6.253632 6.197835 6.231059 6.860141 - 23 H 4.689091 5.343708 5.376508 5.597665 6.137581 - 24 H 5.966212 6.704608 6.529654 6.238820 6.907158 - 25 O 9.718824 10.097800 10.422367 4.852726 5.792753 - 26 H 9.415024 9.706836 10.155939 4.031079 4.968564 - 27 H 10.574103 10.942084 11.256813 5.405216 6.305961 - 28 O 8.213479 8.760659 8.882608 5.395717 6.306207 - 29 H 7.593237 8.071135 8.296722 4.430396 5.333599 - 30 H 7.935731 8.512609 8.621968 5.814856 6.700140 - 31 O 9.761195 9.720111 10.558555 2.929533 3.461143 - 32 H 8.899953 8.817557 9.691868 2.038366 2.494371 - 33 H 10.454605 10.351040 11.238709 3.564601 3.891602 - 34 O 3.153774 3.164752 2.470450 9.980496 9.724447 - 35 H 2.923959 2.637651 2.406350 9.480868 9.157404 - 36 H 3.636969 3.672208 2.790391 10.327309 10.035392 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.508653 0.000000 - 23 H 5.936355 0.983779 0.000000 - 24 H 6.371414 0.970933 1.551977 0.000000 - 25 O 4.446969 5.848088 5.973367 5.404543 0.000000 - 26 H 3.661932 5.978135 5.964095 5.646099 0.979137 - 27 H 4.885089 6.772919 6.907942 6.281898 0.966427 - 28 O 5.264457 3.534294 3.896828 3.028382 2.520781 - 29 H 4.337882 3.451857 3.566442 3.056570 2.418425 - 30 H 5.826514 2.855607 3.381731 2.488591 3.376416 - 31 O 2.779838 7.969783 7.609170 7.902828 4.276264 - 32 H 2.048841 7.561714 7.098232 7.542119 4.599141 - 33 H 3.386788 8.928168 8.540369 8.863156 5.102154 - 34 O 10.487404 8.191974 7.466594 8.619581 12.823775 - 35 H 10.029983 8.266430 7.471108 8.726235 12.628209 - 36 H 10.768387 8.722825 7.992022 9.062871 13.192598 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.519923 0.000000 - 28 O 3.006381 3.367593 0.000000 - 29 H 2.594194 3.350316 0.979274 0.000000 - 30 H 3.779908 4.242030 0.974151 1.541787 0.000000 - 31 O 3.316403 4.428866 5.961992 5.222448 6.540710 - 32 H 3.630080 4.898183 5.945766 5.104579 6.470224 - 33 H 4.172226 5.131436 6.912020 6.183640 7.509387 - 34 O 12.555652 13.679068 11.175212 10.636119 10.818446 - 35 H 12.289481 13.477253 11.119319 10.511994 10.796625 - 36 H 12.937969 14.016821 11.592345 11.050719 11.292161 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.985072 0.000000 - 33 H 0.977797 1.563779 0.000000 - 34 O 12.844580 11.953616 13.492816 0.000000 - 35 H 12.341022 11.426004 12.946099 0.981317 0.000000 - 36 H 13.230199 12.330880 13.857781 0.979657 1.554880 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.58D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.258895 -0.458896 -0.147653 - 2 1 0 2.258756 0.505131 -0.040646 - 3 1 0 1.345837 -0.739421 -0.013640 - 4 8 0 -0.973071 -0.931641 -0.177031 - 5 1 0 -0.965870 0.029326 -0.009555 - 6 1 0 -1.923977 -1.133893 -0.233986 - 7 8 0 0.133277 1.770833 0.875036 - 8 1 0 0.113880 2.740293 0.858197 - 9 1 0 -0.767614 1.508960 1.123153 - 10 8 0 -5.354520 2.588464 -0.686747 - 11 1 0 -5.271952 3.548620 -0.824694 - 12 1 0 -5.556975 2.245330 -1.575797 - 13 8 0 -4.011457 -2.693746 0.426501 - 14 1 0 -3.826346 -1.756160 0.245876 - 15 1 0 -4.411076 -3.031261 -0.391491 - 16 8 0 -3.692177 0.244982 0.136176 - 17 1 0 -3.886585 1.157299 -0.182698 - 18 1 0 -4.421817 0.106184 0.766143 - 19 8 0 2.835325 2.556339 0.131047 - 20 1 0 2.324397 3.363648 0.309167 - 21 1 0 3.365046 2.432073 0.936702 - 22 8 0 0.580076 -3.164185 -0.876694 - 23 1 0 0.162462 -2.291724 -0.697161 - 24 1 0 1.019961 -3.409876 -0.046726 - 25 8 0 5.916465 -1.178491 0.457508 - 26 1 0 5.708688 -0.270818 0.154740 - 27 1 0 6.772920 -1.067704 0.891320 - 28 8 0 3.967366 -2.718284 0.028109 - 29 1 0 3.618909 -1.803119 0.033419 - 30 1 0 3.425758 -3.176960 -0.639158 - 31 8 0 5.656028 2.971005 -0.542641 - 32 1 0 4.695731 3.164229 -0.438426 - 33 1 0 6.107982 3.835022 -0.469844 - 34 8 0 -6.840617 0.113214 0.263665 - 35 1 0 -6.514366 0.992468 -0.025224 - 36 1 0 -7.178470 0.255606 1.172129 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4991371 0.1362131 0.1096188 - Leave Link 202 at Mon Mar 18 18:01:29 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 793.1468353969 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3360 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.42D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 194 - GePol: Fraction of low-weight points (<1% of avg) = 5.77% - GePol: Cavity surface area = 433.106 Ang**2 - GePol: Cavity volume = 383.775 Ang**3 - Leave Link 301 at Mon Mar 18 18:01:29 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.20D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:01:29 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:01:29 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000503 -0.000006 -0.000107 Ang= 0.06 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.399025514559 - Leave Link 401 at Mon Mar 18 18:01:30 2024, MaxMem= 13421772800 cpu: 23.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 33868800. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 625. - Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1948 872. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. - Iteration 1 A^-1*A deviation from orthogonality is 6.94D-15 for 3001 2963. - E= -917.174025588693 - DIIS: error= 7.03D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.174025588693 IErMin= 1 ErrMin= 7.03D-04 - ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.509 Goal= None Shift= 0.000 - RMSDP=7.49D-05 MaxDP=3.85D-03 OVMax= 6.13D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 7.48D-05 CP: 1.00D+00 - E= -917.174298079151 Delta-E= -0.000272490458 Rises=F Damp=F - DIIS: error= 6.45D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.174298079151 IErMin= 2 ErrMin= 6.45D-05 - ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 1.85D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.308D-01 0.103D+01 - Coeff: -0.308D-01 0.103D+01 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=1.58D-05 MaxDP=5.92D-04 DE=-2.72D-04 OVMax= 8.52D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.42D-05 CP: 1.00D+00 1.09D+00 - E= -917.174296629454 Delta-E= 0.000001449697 Rises=F Damp=F - DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.174298079151 IErMin= 2 ErrMin= 6.45D-05 - ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 4.35D-06 - IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 - Coeff-Com: -0.426D-01 0.632D+00 0.410D+00 - Coeff-En: 0.000D+00 0.573D+00 0.427D+00 - Coeff: -0.210D-01 0.602D+00 0.419D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=7.07D-06 MaxDP=3.92D-04 DE= 1.45D-06 OVMax= 4.79D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.50D-06 CP: 1.00D+00 1.10D+00 6.32D-01 - E= -917.174303090325 Delta-E= -0.000006460871 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.174303090325 IErMin= 4 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 4.35D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-01 0.101D+00 0.132D+00 0.778D+00 - Coeff: -0.114D-01 0.101D+00 0.132D+00 0.778D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=9.55D-07 MaxDP=4.05D-05 DE=-6.46D-06 OVMax= 4.95D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.95D-07 CP: 1.00D+00 1.11D+00 6.80D-01 9.82D-01 - E= -917.174303158085 Delta-E= -0.000000067760 Rises=F Damp=F - DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.174303158085 IErMin= 5 ErrMin= 2.11D-06 - ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 9.22D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-02 0.300D-02 0.243D-01 0.272D+00 0.702D+00 - Coeff: -0.168D-02 0.300D-02 0.243D-01 0.272D+00 0.702D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=1.64D-05 DE=-6.78D-08 OVMax= 1.74D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.03D-07 CP: 1.00D+00 1.11D+00 6.84D-01 1.00D+00 8.31D-01 - E= -917.174303160014 Delta-E= -0.000000001929 Rises=F Damp=F - DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.174303160014 IErMin= 6 ErrMin= 1.52D-06 - ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 4.52D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.551D-03-0.107D-01-0.324D-02 0.507D-01 0.434D+00 0.529D+00 - Coeff: 0.551D-03-0.107D-01-0.324D-02 0.507D-01 0.434D+00 0.529D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=1.06D-07 MaxDP=6.91D-06 DE=-1.93D-09 OVMax= 7.34D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.52D-08 CP: 1.00D+00 1.11D+00 6.86D-01 1.01D+00 8.78D-01 - CP: 5.69D-01 - E= -917.174303161602 Delta-E= -0.000000001588 Rises=F Damp=F - DIIS: error= 7.06D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.174303161602 IErMin= 7 ErrMin= 7.06D-08 - ErrMax= 7.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 2.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-03-0.244D-02-0.101D-02 0.768D-02 0.895D-01 0.119D+00 - Coeff-Com: 0.787D+00 - Coeff: 0.147D-03-0.244D-02-0.101D-02 0.768D-02 0.895D-01 0.119D+00 - Coeff: 0.787D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=9.19D-09 MaxDP=3.79D-07 DE=-1.59D-09 OVMax= 7.48D-07 - - Error on total polarization charges = 0.01977 - SCF Done: E(RB3LYP) = -917.174303162 A.U. after 7 cycles - NFock= 7 Conv=0.92D-08 -V/T= 2.0094 - KE= 9.086414231720D+02 PE=-3.749901150046D+03 EE= 1.130938588316D+03 - Leave Link 502 at Mon Mar 18 18:01:42 2024, MaxMem= 13421772800 cpu: 290.6 elap: 11.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 268 - Leave Link 701 at Mon Mar 18 18:01:44 2024, MaxMem= 13421772800 cpu: 41.7 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:01:44 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:01:46 2024, MaxMem= 13421772800 cpu: 56.3 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.32634563D+00 7.96103051D+00 8.71432592D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001601754 0.007468099 0.001394801 - 2 1 0.007564498 -0.001481656 -0.000673406 - 3 1 0.001551710 -0.004104878 -0.001244595 - 4 8 0.007381766 -0.001670575 -0.001576471 - 5 1 -0.005844367 0.003102793 0.005230388 - 6 1 -0.001345702 0.003243629 -0.000027350 - 7 8 -0.004788693 -0.003893419 0.000907517 - 8 1 -0.000213849 -0.001721830 0.000585008 - 9 1 0.005812985 -0.000331637 -0.006447575 - 10 8 -0.004040942 0.000207172 0.005881336 - 11 1 -0.001089030 -0.000341862 -0.003652711 - 12 1 0.001616056 0.001369017 0.000277274 - 13 8 -0.000448426 0.001860883 0.000240815 - 14 1 -0.000902181 -0.003687063 0.002300261 - 15 1 0.000335929 0.000203569 -0.000767550 - 16 8 0.009467959 -0.002108354 -0.003232290 - 17 1 -0.007013002 0.002140081 0.001966501 - 18 1 -0.001262888 -0.001384721 -0.000101798 - 19 8 0.002882156 0.008078998 -0.001323184 - 20 1 -0.001753104 -0.000635829 0.001904573 - 21 1 -0.002139990 -0.002816488 -0.002453359 - 22 8 0.003583831 0.001147083 -0.000814278 - 23 1 -0.008130884 -0.002326435 0.001255723 - 24 1 -0.000291795 -0.001371033 0.000417151 - 25 8 0.016373336 0.005797208 0.000469066 - 26 1 -0.005973480 0.000101576 -0.000493539 - 27 1 -0.000774122 0.005225472 -0.003117513 - 28 8 -0.009941741 -0.011171458 0.005928741 - 29 1 -0.003206171 -0.000542100 0.000448166 - 30 1 0.002678889 -0.000065326 -0.002590970 - 31 8 0.009055848 -0.003032514 -0.002434780 - 32 1 -0.004057072 0.007124134 0.003987553 - 33 1 -0.006101651 -0.004021449 0.000878515 - 34 8 0.006892963 0.002649418 -0.007121359 - 35 1 -0.003277605 -0.004980776 -0.004326460 - 36 1 -0.000999475 0.001970271 0.008325799 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016373336 RMS 0.004281803 - Leave Link 716 at Mon Mar 18 18:01:46 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012559016 RMS 0.002060691 - Search for a local minimum. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20607D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 12 13 - DE= -1.08D-03 DEPred=-1.18D-02 R= 9.11D-02 - Trust test= 9.11D-02 RLast= 2.30D+00 DXMaxT set to 9.47D-01 - ITU= -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00215 0.00272 0.00361 0.00428 - Eigenvalues --- 0.00443 0.00473 0.00566 0.00597 0.00622 - Eigenvalues --- 0.00755 0.00791 0.00853 0.00868 0.01012 - Eigenvalues --- 0.01024 0.01206 0.01365 0.01403 0.01420 - Eigenvalues --- 0.01425 0.01426 0.01449 0.01469 0.01482 - Eigenvalues --- 0.01586 0.01700 0.01844 0.02191 0.02873 - Eigenvalues --- 0.03096 0.03925 0.04293 0.04468 0.05023 - Eigenvalues --- 0.05321 0.05636 0.05726 0.06354 0.06423 - Eigenvalues --- 0.06589 0.06712 0.06994 0.07524 0.07776 - Eigenvalues --- 0.08386 0.08653 0.09439 0.09778 0.10368 - Eigenvalues --- 0.10659 0.10924 0.11395 0.11729 0.12815 - Eigenvalues --- 0.13093 0.13500 0.13636 0.14206 0.14367 - Eigenvalues --- 0.15171 0.15605 0.15909 0.15911 0.15962 - Eigenvalues --- 0.16010 0.16133 0.16431 0.17243 0.17642 - Eigenvalues --- 0.18422 0.18523 0.19708 0.20621 0.22876 - Eigenvalues --- 0.26318 0.34167 0.41537 0.42732 0.45837 - Eigenvalues --- 0.49093 0.49625 0.50495 0.50872 0.51041 - Eigenvalues --- 0.51588 0.51883 0.53013 0.53334 0.53363 - Eigenvalues --- 0.53370 0.53375 0.53377 0.53377 0.53379 - Eigenvalues --- 0.53388 0.53439 0.54584 0.57254 0.60913 - Eigenvalues --- 0.65309 0.74292 - RFO step: Lambda=-7.93187656D-03 EMin= 7.85251253D-06 - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.11429645 RMS(Int)= 0.31707294 - Iteration 2 RMS(Cart)= 0.01513776 RMS(Int)= 0.28612645 - Iteration 3 RMS(Cart)= 0.00442126 RMS(Int)= 0.25501297 - Iteration 4 RMS(Cart)= 0.00261758 RMS(Int)= 0.22378965 - Iteration 5 RMS(Cart)= 0.00221504 RMS(Int)= 0.19251550 - Iteration 6 RMS(Cart)= 0.00203884 RMS(Int)= 0.16129240 - Iteration 7 RMS(Cart)= 0.00188011 RMS(Int)= 0.13017739 - Iteration 8 RMS(Cart)= 0.00172148 RMS(Int)= 0.09928154 - Iteration 9 RMS(Cart)= 0.00159470 RMS(Int)= 0.06881945 - Iteration 10 RMS(Cart)= 0.00151963 RMS(Int)= 0.03921174 - Iteration 11 RMS(Cart)= 0.00144731 RMS(Int)= 0.01154534 - Iteration 12 RMS(Cart)= 0.00084552 RMS(Int)= 0.00465375 - Iteration 13 RMS(Cart)= 0.00065790 RMS(Int)= 0.00396797 - Iteration 14 RMS(Cart)= 0.00036112 RMS(Int)= 0.00394917 - Iteration 15 RMS(Cart)= 0.00007933 RMS(Int)= 0.00394901 - Iteration 16 RMS(Cart)= 0.00000046 RMS(Int)= 0.00394901 - ITry= 1 IFail=0 DXMaxC= 5.78D-01 DCOld= 1.00D+10 DXMaxT= 9.47D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83294 0.00298 0.00053 0.00376 0.00320 1.83613 - R2 1.82271 0.00538 -0.00030 0.00841 0.00522 1.82793 - R3 3.62973 0.00017 0.01712 0.04813 0.06525 3.69498 - R4 4.03949 -0.00422 -0.00244 -0.01485 -0.01912 4.02037 - R5 4.40796 -0.00112 0.02380 0.07431 0.09514 4.50310 - R6 3.90823 0.00357 0.03760 0.12248 0.15985 4.06808 - R7 1.84339 -0.00262 -0.00100 -0.00545 -0.00530 1.83809 - R8 1.84030 -0.00091 -0.00129 -0.00015 -0.00143 1.83887 - R9 3.48950 0.00152 0.01596 0.05022 0.06663 3.55613 - R10 3.54123 0.00483 0.03556 0.10222 0.13892 3.68015 - R11 3.88957 0.00171 0.02349 0.07389 0.09747 3.98704 - R12 4.29465 -0.00002 0.01833 0.05186 0.07059 4.36524 - R13 1.83266 -0.00007 -0.00095 0.00118 -0.00027 1.83238 - R14 1.83386 -0.00078 -0.00099 -0.00389 -0.00208 1.83178 - R15 5.50024 0.00350 0.03813 0.11377 0.15178 5.65202 - R16 4.46247 0.00166 0.02239 0.07031 0.09533 4.55781 - R17 1.83969 -0.00159 -0.00110 -0.00368 -0.00478 1.83491 - R18 1.84104 -0.00132 -0.00054 -0.00308 -0.00285 1.83819 - R19 3.98958 -0.00075 0.01396 0.03478 0.04978 4.03935 - R20 3.93229 -0.00127 -0.00116 -0.02212 -0.02329 3.90900 - R21 4.17905 0.00121 0.03312 0.10309 0.13664 4.31569 - R22 1.83796 -0.00038 -0.00000 -0.00043 -0.00045 1.83751 - R23 1.83481 -0.00084 -0.00011 -0.00113 -0.00123 1.83358 - R24 3.82341 0.00125 0.01501 0.04929 0.06402 3.88743 - R25 1.86289 -0.00714 -0.00355 -0.01329 -0.01651 1.84638 - R26 1.84042 -0.00035 -0.00008 -0.00014 -0.00187 1.83855 - R27 4.54734 -0.00078 0.01037 0.02437 0.03343 4.58077 - R28 1.83656 -0.00090 -0.00044 -0.00067 0.00187 1.83843 - R29 1.83715 0.00067 -0.00277 0.00417 0.00150 1.83864 - R30 3.85195 -0.00109 -0.00161 -0.00064 -0.00224 3.84971 - R31 3.87175 0.00169 0.02829 0.07484 0.10307 3.97482 - R32 1.85907 -0.00317 -0.00234 -0.00664 -0.00897 1.85010 - R33 1.83480 -0.00085 -0.00022 -0.00148 -0.00170 1.83310 - R34 1.85030 -0.00581 -0.00317 -0.00987 -0.01304 1.83726 - R35 1.82628 0.00604 0.00009 0.00405 0.00414 1.83042 - R36 4.76358 0.01256 0.04102 0.12482 0.16579 4.92938 - R37 4.57016 0.00166 0.03416 0.09936 0.13361 4.70377 - R38 1.85056 -0.00035 -0.00150 -0.00249 -0.00408 1.84648 - R39 1.84088 -0.00287 -0.00219 -0.00656 -0.00875 1.83213 - R40 1.86152 -0.00770 -0.00212 -0.01417 -0.01629 1.84522 - R41 1.84777 -0.00736 -0.00233 -0.01418 -0.01651 1.83126 - R42 1.85442 -0.00736 -0.00221 -0.01239 -0.01460 1.83982 - R43 1.85128 -0.00854 -0.00285 -0.01530 -0.01814 1.83314 - A1 1.84793 -0.00148 -0.00345 -0.00628 -0.01090 1.83703 - A2 2.32576 -0.00045 -0.00325 -0.00754 -0.01067 2.31509 - A3 2.04163 0.00188 0.00685 0.01686 0.02549 2.06713 - A4 2.86704 -0.00270 -0.00620 -0.01142 -0.02073 2.84631 - A5 2.84151 -0.00134 0.00789 0.02174 0.02539 2.86690 - A6 2.36604 0.00033 0.00274 0.00933 0.01148 2.37752 - A7 1.47008 0.00041 -0.00749 -0.02249 -0.02928 1.44080 - A8 3.01446 -0.00070 0.00448 0.01442 0.01940 3.03386 - A9 1.79450 0.00026 0.00285 0.00743 0.00922 1.80372 - A10 2.01642 -0.00181 -0.00114 -0.00461 -0.00546 2.01096 - A11 2.65173 -0.00168 0.00644 -0.02378 -0.01900 2.63272 - A12 2.82932 0.00009 0.00413 0.01418 0.01790 2.84722 - A13 2.24488 0.00005 0.00371 0.01105 0.01419 2.25907 - A14 0.95984 0.00002 -0.00296 -0.00960 -0.01224 0.94760 - A15 1.82929 -0.00025 -0.00512 -0.00865 -0.00060 1.82870 - A16 1.31227 -0.00038 -0.00152 -0.00700 -0.00516 1.30711 - A17 3.14152 -0.00170 0.01117 -0.04223 -0.00801 3.13351 - A18 1.82264 0.00014 0.00015 0.00469 0.00106 1.82370 - A19 1.72819 -0.00197 -0.00569 -0.04366 -0.02733 1.70085 - A20 1.80872 -0.00074 0.00095 0.00409 0.00729 1.81601 - A21 2.26979 -0.00010 0.00201 0.00335 -0.00085 2.26894 - A22 2.58445 -0.00182 -0.00888 -0.03337 -0.04448 2.53998 - A23 1.69472 0.00158 0.00234 0.00876 0.01253 1.70725 - A24 1.36098 0.00119 -0.00316 -0.00693 -0.01140 1.34958 - A25 1.83069 -0.00006 -0.00033 -0.00038 -0.00071 1.82998 - A26 2.10673 -0.00081 -0.00352 -0.01366 -0.01677 2.08996 - A27 1.62451 -0.00062 -0.00197 -0.00733 -0.00971 1.61480 - A28 2.47116 0.00138 0.00205 0.00772 0.00919 2.48036 - A29 2.29462 -0.00224 -0.00815 -0.02943 -0.03562 2.25900 - A30 2.21653 0.00072 0.00457 0.01788 0.02181 2.23834 - A31 1.76540 0.00154 0.00470 0.01517 0.01766 1.78307 - A32 2.57125 -0.00060 0.00791 0.02259 0.03039 2.60163 - A33 1.31228 -0.00019 -0.00283 -0.01237 -0.01463 1.29765 - A34 2.10643 -0.00004 0.00641 0.02052 0.02570 2.13213 - A35 1.96739 0.00013 0.00137 0.00468 0.00464 1.97203 - A36 1.06004 -0.00066 0.00070 -0.00880 -0.00188 1.05816 - A37 2.30504 -0.00159 -0.00991 -0.03440 -0.04244 2.26260 - A38 1.66180 -0.00053 0.01586 0.01342 0.02903 1.69083 - A39 2.10587 0.00062 0.00790 0.01073 0.01219 2.11807 - A40 1.25485 -0.00085 -0.00826 -0.01815 -0.02835 1.22650 - A41 1.83331 -0.00140 -0.00906 -0.03308 -0.04236 1.79095 - A42 3.10142 0.00002 -0.01168 -0.00870 -0.02114 3.08029 - A43 1.81394 0.00048 -0.00742 0.01402 0.00485 1.81879 - A44 1.85803 0.00086 -0.00195 0.01326 0.01203 1.87006 - A45 1.89173 0.00109 0.00837 0.01960 0.02934 1.92107 - A46 1.83458 0.00002 -0.00100 -0.00177 -0.00266 1.83192 - A47 2.07495 0.00020 -0.00144 -0.00734 -0.00905 2.06590 - A48 1.79322 0.00039 0.00382 0.01185 0.01543 1.80864 - A49 1.92784 -0.00124 -0.00394 -0.01204 -0.01593 1.91191 - A50 1.55440 -0.00044 0.00071 0.00170 0.00209 1.55649 - A51 2.55299 0.00085 0.00108 0.00318 0.00405 2.55704 - A52 2.82480 0.00051 -0.00006 -0.00025 -0.00035 2.82445 - A53 2.55745 0.00102 0.00440 0.01650 0.02084 2.57829 - A54 1.81924 0.00319 -0.00017 0.00050 0.00063 1.81988 - A55 2.10418 -0.00635 -0.01291 -0.04091 -0.05373 2.05045 - A56 2.70325 0.00006 0.00725 0.02167 0.02902 2.73227 - A57 1.84355 -0.00016 -0.00336 -0.00115 -0.00452 1.83904 - A58 2.60763 0.00088 -0.00875 0.04289 0.03345 2.64108 - A59 2.25759 0.00042 0.02091 0.02977 0.05132 2.30891 - A60 1.83115 -0.00016 -0.00138 -0.00145 -0.00283 1.82832 - A61 1.47298 -0.00153 0.00654 0.02207 0.02823 1.50121 - A62 2.88049 -0.00176 0.00104 0.00032 0.00104 2.88153 - A63 1.63362 -0.00126 0.00097 0.00295 0.00361 1.63723 - A64 2.60207 -0.00039 0.00170 0.00343 0.00657 2.60864 - A65 1.43265 -0.00008 -0.00588 -0.02288 -0.02877 1.40388 - A66 3.81092 -0.00155 0.00171 0.00282 0.00376 3.81468 - A67 2.88566 0.00156 0.00516 0.02131 0.02817 2.91383 - A68 2.95773 0.00081 0.00810 0.02978 0.03869 2.99642 - A69 3.21063 -0.00038 0.00091 0.00191 0.00158 3.21221 - D1 3.05990 -0.00089 -0.00380 -0.00126 0.00180 3.06170 - D2 0.33304 -0.00114 -0.00590 -0.01436 -0.01585 0.31719 - D3 0.92160 0.00064 0.00796 0.02573 0.03376 0.95536 - D4 2.62950 0.00083 0.02112 0.06459 0.08399 2.71349 - D5 -2.55555 0.00036 0.00733 0.03064 0.03989 -2.51566 - D6 -0.84765 0.00055 0.02050 0.06950 0.09012 -0.75754 - D7 -0.09446 0.00026 -0.00057 0.00457 0.00514 -0.08932 - D8 3.11446 -0.00035 0.00043 0.00720 0.00871 3.12317 - D9 -2.78614 0.00065 -0.00071 -0.00479 -0.00658 -2.79272 - D10 0.42279 0.00004 0.00029 -0.00217 -0.00301 0.41978 - D11 -2.91808 0.00001 0.00404 0.00538 0.01106 -2.90702 - D12 -3.08819 -0.00062 -0.01595 -0.05626 -0.06775 3.12725 - D13 -1.09710 -0.00127 -0.01522 -0.03959 -0.05354 -1.15064 - D14 0.26041 0.00002 0.01354 0.01650 0.03279 0.29320 - D15 -0.93942 0.00063 -0.00281 -0.01262 -0.01502 -0.95444 - D16 2.45588 0.00079 0.00667 0.02173 0.02871 2.48459 - D17 0.57571 0.00069 -0.01293 -0.03998 -0.04950 0.52621 - D18 -1.30301 -0.00057 -0.02138 -0.03866 -0.06592 -1.36894 - D19 1.80594 -0.00077 -0.02147 -0.03936 -0.06567 1.74026 - D20 1.13222 0.00034 0.00046 0.00157 0.00238 1.13460 - D21 2.78787 0.00065 0.00648 0.01890 0.02595 2.81382 - D22 -1.75038 0.00053 0.01012 0.03651 0.04668 -1.70370 - D23 -0.09473 0.00085 0.01614 0.05385 0.07025 -0.02448 - D24 1.57507 -0.00028 0.00202 0.00673 0.00800 1.58307 - D25 -3.05246 0.00004 0.00804 0.02407 0.03157 -3.02090 - D26 -1.97203 0.00079 0.01850 0.06636 0.08417 -1.88787 - D27 -2.50093 0.00009 0.00484 0.01549 0.01987 -2.48106 - D28 1.76677 0.00170 0.00070 0.05356 0.04873 1.81550 - D29 -1.13810 0.00005 0.00948 0.03092 0.03977 -1.09833 - D30 1.66901 0.00036 0.00348 0.00796 0.01188 1.68090 - D31 -3.02519 -0.00020 0.00520 0.01997 0.02457 -3.00062 - D32 -0.21807 0.00011 -0.00080 -0.00299 -0.00332 -0.22140 - D33 0.83227 0.00051 0.01554 0.05331 0.06825 0.90052 - D34 -2.16182 0.00027 0.00300 0.01181 0.01522 -2.14659 - D35 -2.69235 0.00063 0.02006 0.06889 0.08814 -2.60421 - D36 0.59675 0.00040 0.00752 0.02739 0.03511 0.63186 - D37 3.11654 -0.00160 -0.00098 -0.04664 -0.01046 3.10608 - D38 -0.02499 0.00003 -0.01035 -0.00607 -0.01637 -0.04136 - D39 2.45196 -0.00066 -0.02911 -0.06947 -0.10518 2.34678 - D40 -2.64010 -0.00058 -2.03319 -0.03873 -2.06857 1.57451 - D41 -2.94710 0.00070 0.04303 0.06914 0.11405 -2.83304 - D42 0.06190 -0.00002 0.02603 0.01635 0.04372 0.10562 - D43 1.80802 0.00072 0.01882 0.03691 0.05647 1.86449 - D44 -0.71681 0.00001 0.10088 -0.03212 0.06951 -0.64730 - D45 2.14495 0.00020 2.04951 0.02803 2.07897 -2.05927 - D46 -1.12924 -0.00052 2.03252 -0.02476 2.00864 0.87939 - D47 0.61688 0.00022 2.02530 -0.00420 2.02139 2.63827 - D48 -1.90795 -0.00049 2.10736 -0.07323 2.03442 0.12648 - D49 0.07631 0.00000 0.03221 0.02054 0.05471 0.13102 - D50 2.88971 -0.00142 -0.01688 -0.05829 -0.07671 2.81300 - D51 -1.39476 -0.00096 -0.01221 -0.04221 -0.05447 -1.44923 - D52 0.05041 0.00055 0.00733 0.02908 0.03781 0.08822 - D53 -2.49180 0.00125 0.02185 0.07981 0.09890 -2.39291 - D54 -2.93523 0.00138 0.02466 0.09098 0.11395 -2.82128 - D55 0.20419 -0.00041 -0.00780 -0.02708 -0.03543 0.16877 - D56 -0.23923 -0.00028 -0.00500 -0.01591 -0.02038 -0.25961 - D57 -1.76194 -0.00044 -0.00903 -0.03360 -0.04225 -1.80419 - D58 1.93541 0.00011 0.00333 0.01373 0.01668 1.95209 - D59 0.44199 -0.00012 0.00311 0.01050 0.01324 0.45523 - D60 2.32554 -0.00007 0.00264 0.00753 0.00827 2.33381 - D61 3.11203 -0.00080 -0.00804 -0.03229 -0.04019 3.07184 - D62 -1.28761 -0.00075 -0.00851 -0.03526 -0.04515 -1.33276 - D63 2.64643 0.00000 -0.00195 -0.00951 -0.00975 2.63668 - D64 -0.61509 0.00022 0.00854 0.02541 0.03431 -0.58078 - D65 -0.50563 -0.00042 -0.00657 -0.02379 -0.03054 -0.53617 - D66 -2.55624 -0.00030 -0.01248 -0.04159 -0.05326 -2.60950 - D67 2.74844 -0.00034 -0.01514 -0.05206 -0.06841 2.68003 - D68 0.69783 -0.00023 -0.02105 -0.06986 -0.09113 0.60671 - D69 -2.20924 0.00191 0.02338 0.08375 0.10830 -2.10095 - D70 -1.78415 0.00137 0.02219 0.08065 0.10196 -1.68218 - D71 0.82030 0.00119 0.02439 0.08618 0.11182 0.93211 - D72 -0.71226 0.00173 0.02310 0.07900 0.10264 -0.60962 - D73 -0.28716 0.00120 0.02191 0.07589 0.09631 -0.19085 - D74 2.31728 0.00102 0.02411 0.08142 0.10616 2.42344 - D75 0.13012 0.00057 0.00795 0.05004 0.05639 0.18651 - D76 -0.02588 0.00001 -0.01081 -0.00656 -0.01769 -0.04358 - D77 -1.79826 0.00180 -0.00166 0.03614 0.03481 -1.76345 - D78 3.08630 0.00002 -0.01748 -0.01449 -0.03214 3.05416 - D79 -0.55234 -0.00095 0.07977 -0.07997 -0.00129 -0.55363 - D80 -2.76419 -0.00023 0.02677 0.02716 0.05447 -2.70972 - D81 2.74903 -0.00018 0.10367 -0.01851 0.08539 2.83442 - D82 0.97011 0.00133 0.02320 0.08410 0.10797 1.07808 - D83 1.20492 -0.00192 -0.01298 -0.04396 -0.05712 1.14780 - D84 -2.12202 -0.00201 -0.00319 -0.01335 -0.01651 -2.13853 - D85 -0.31044 0.00016 -0.00836 -0.02685 -0.03508 -0.34551 - D86 1.97877 0.00135 0.01018 0.02868 0.03886 2.01763 - D87 0.54700 -0.00017 -0.00593 -0.02078 -0.02672 0.52028 - D88 -2.65262 -0.00021 -0.02694 -0.00888 -0.03612 -2.68874 - D89 -2.13019 -0.00020 0.02161 -0.01482 0.00708 -2.12311 - D90 2.10429 0.00136 0.01231 0.04370 0.05589 2.16017 - D91 3.12034 -0.00093 0.00586 0.01829 0.02320 -3.13965 - D92 1.65858 0.00156 0.01443 0.05238 0.06789 1.72647 - Item Value Threshold Converged? - Maximum Force 0.012559 0.000450 NO - RMS Force 0.002061 0.000300 NO - Maximum Displacement 0.578102 0.001800 NO - RMS Displacement 0.123202 0.001200 NO - Predicted change in Energy=-6.614559D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:01:46 2024, MaxMem= 13421772800 cpu: 3.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.114432 3.195913 0.053506 - 2 1 0 -0.160283 3.273424 -0.112844 - 3 1 0 -1.317822 2.257551 -0.063848 - 4 8 0 -1.345501 -0.120170 0.091290 - 5 1 0 -0.400387 -0.018249 -0.114786 - 6 1 0 -1.460945 -1.084898 0.144852 - 7 8 0 1.220549 1.213710 -1.152411 - 8 1 0 2.186862 1.267387 -1.092492 - 9 1 0 1.038410 0.291777 -1.390059 - 10 8 0 2.532494 -4.192104 0.865461 - 11 1 0 3.469628 -4.006967 1.039627 - 12 1 0 2.168062 -4.409383 1.740780 - 13 8 0 -2.821289 -3.349383 -0.529196 - 14 1 0 -1.906595 -3.093988 -0.320371 - 15 1 0 -3.145433 -3.790353 0.272011 - 16 8 0 0.086738 -2.768283 -0.182132 - 17 1 0 0.971038 -2.884351 0.216854 - 18 1 0 0.047383 -3.508563 -0.812216 - 19 8 0 1.798724 4.050864 -0.402829 - 20 1 0 2.632205 3.582161 -0.581913 - 21 1 0 1.612537 4.530916 -1.228391 - 22 8 0 -3.726200 1.251681 0.821279 - 23 1 0 -2.833498 0.896711 0.632653 - 24 1 0 -4.042464 1.598192 -0.027763 - 25 8 0 -2.000660 6.860688 -0.489574 - 26 1 0 -1.088587 6.677270 -0.207212 - 27 1 0 -1.936546 7.725786 -0.920520 - 28 8 0 -3.507016 4.795415 0.029928 - 29 1 0 -2.582664 4.484490 -0.030545 - 30 1 0 -3.908767 4.221735 0.700344 - 31 8 0 2.052421 6.876478 0.335756 - 32 1 0 2.285880 5.941351 0.179267 - 33 1 0 2.883427 7.366998 0.246894 - 34 8 0 0.397966 -5.907164 -0.407951 - 35 1 0 1.185883 -5.493700 -0.012833 - 36 1 0 0.691424 -6.214962 -1.279818 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.971639 0.000000 - 3 H 0.967297 1.540875 0.000000 - 4 O 3.324339 3.600402 2.382938 0.000000 - 5 H 3.296821 3.300419 2.454292 0.972674 0.000000 - 6 H 4.295784 4.555557 3.352015 0.973086 1.526412 - 7 O 3.291733 2.688832 2.952609 3.148118 2.285132 - 8 H 3.991375 3.239288 3.784356 3.975456 3.050022 - 9 H 3.892636 3.458086 3.342893 2.836746 1.947454 - 10 O 8.279018 7.996389 7.568792 5.676164 5.194587 - 11 H 8.594623 8.216358 7.961252 6.260352 5.676227 - 12 H 8.453532 8.239092 7.736672 5.784747 5.414990 - 13 O 6.789242 7.149537 5.823631 3.604271 4.138714 - 14 H 6.350604 6.605801 5.389938 3.054159 3.430903 - 15 H 7.278779 7.678293 6.326935 4.091779 4.681202 - 16 O 6.088512 6.047152 5.219750 3.023007 2.793655 - 17 H 6.430046 6.269512 5.635321 3.608715 3.194579 - 18 H 6.859249 6.821114 5.972597 3.773282 3.587366 - 19 O 3.070124 2.127490 3.611612 5.246697 4.634301 - 20 H 3.819717 2.848391 4.198297 5.475638 4.730516 - 21 H 3.295732 2.443076 3.887332 5.667816 5.097733 - 22 O 3.345272 4.204260 2.755995 2.842988 3.681028 - 23 H 2.928639 3.653848 2.152736 1.881822 2.704782 - 24 H 3.336569 4.229063 2.803521 3.200086 3.985621 - 25 O 3.809319 4.049368 4.672941 7.035553 7.072561 - 26 H 3.491201 3.529423 4.427981 6.808840 6.731430 - 27 H 4.705777 4.861170 5.569407 7.932976 7.935936 - 28 O 2.878092 3.679329 3.352926 5.370184 5.730920 - 29 H 1.955300 2.709499 2.561287 4.769518 5.004407 - 30 H 3.046147 3.951164 3.339910 5.078721 5.563329 - 31 O 4.863659 4.251976 5.731728 7.781948 7.331884 - 32 H 4.372113 3.631375 5.159085 7.066591 6.543649 - 33 H 5.780849 5.113798 6.622197 8.600333 8.090496 - 34 O 9.239389 9.202278 8.350145 6.064505 5.950011 - 35 H 8.989173 8.870436 8.145738 5.940840 5.701509 - 36 H 9.674888 9.597745 8.791993 6.570807 6.399109 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.762566 0.000000 - 8 H 4.513399 0.969656 0.000000 - 9 H 3.240056 0.969336 1.536002 0.000000 - 10 O 5.110926 5.917418 5.810257 5.236874 0.000000 - 11 H 5.800833 6.092525 5.831829 5.503944 0.970994 - 12 H 5.173866 6.394335 6.344565 5.760137 0.972730 - 13 O 2.726311 6.127534 6.834724 5.375538 5.596270 - 14 H 2.109853 5.387726 6.031099 4.613100 4.724147 - 15 H 3.189538 6.792012 7.475023 6.077072 5.722975 - 16 O 2.309984 4.252439 4.639603 3.424724 3.017688 - 17 H 3.026179 4.327962 4.519906 3.560126 2.137534 - 18 H 3.010845 4.877696 5.240766 3.969713 3.075322 - 19 O 6.107491 2.990919 2.893791 3.960231 8.372186 - 20 H 6.250081 2.815635 2.411887 3.744317 7.908479 - 21 H 6.547477 3.341149 3.316465 4.280894 9.017849 - 22 O 3.323933 5.326089 6.215068 5.339751 8.295058 - 23 H 2.459395 4.440973 5.321423 4.410100 7.398926 - 24 H 3.727332 5.395551 6.328316 5.420134 8.806557 - 25 O 7.989125 6.534822 7.013121 7.293656 12.022887 - 26 H 7.779065 6.006330 6.385854 6.833576 11.506787 - 27 H 8.887596 7.240729 7.664397 8.020930 12.852943 - 28 O 6.227173 6.047843 6.791690 6.554388 10.860446 - 29 H 5.683933 5.140137 5.850287 5.704322 10.111921 - 30 H 5.870328 6.228225 7.007077 6.654991 10.597631 - 31 O 8.704234 5.913848 5.789635 6.882219 11.091644 - 32 H 7.962918 5.025822 4.844906 5.994719 10.159655 - 33 H 9.503606 6.525808 6.283662 7.492826 11.580959 - 34 O 5.197634 7.206783 7.425829 6.308849 3.019805 - 35 H 5.144716 6.803616 6.919532 5.948970 2.068554 - 36 H 5.742817 7.448582 7.632626 6.516917 3.476164 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.532197 0.000000 - 13 O 6.516845 5.583012 0.000000 - 14 H 5.620222 4.751993 0.972368 0.000000 - 15 H 6.662971 5.547406 0.970286 1.539662 0.000000 - 16 O 3.804074 3.274556 2.985758 2.024492 3.420204 - 17 H 2.860100 2.465956 3.892890 2.934848 4.215355 - 18 H 3.922944 3.438975 2.886991 2.057137 3.383641 - 19 O 8.354714 8.735402 8.724915 8.048919 9.294341 - 20 H 7.805482 8.335173 8.819846 8.077133 9.405544 - 21 H 9.027078 9.436818 9.069002 8.446771 9.702216 - 22 O 8.915212 8.224078 4.879798 4.847593 5.105006 - 23 H 7.996318 7.375513 4.402199 4.206315 4.711256 - 24 H 9.433380 8.819826 5.120664 5.163730 5.470918 - 25 O 12.262481 12.221589 10.243074 9.956559 10.739422 - 26 H 11.682674 11.718119 10.180359 9.806091 10.678549 - 27 H 13.066231 13.084061 11.117341 10.836447 11.640661 - 28 O 11.277189 10.948143 8.192715 8.057713 8.596787 - 29 H 10.482383 10.237576 7.853354 7.614092 8.299474 - 30 H 11.057457 10.606910 7.747012 7.653127 8.059758 - 31 O 10.997877 11.373571 11.360873 10.747767 11.866045 - 32 H 10.055373 10.468520 10.625575 9.973156 11.145126 - 33 H 11.416617 11.892291 12.164987 11.519476 12.682044 - 34 O 3.891187 3.161272 4.113459 3.637668 4.183170 - 35 H 2.921222 2.283765 4.574075 3.926400 4.662920 - 36 H 4.239514 3.816358 4.595012 4.172616 4.796705 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977062 0.000000 - 18 H 0.972918 1.517157 0.000000 - 19 O 7.034228 7.011867 7.770439 0.000000 - 20 H 6.853275 6.724083 7.550676 0.972853 0.000000 - 21 H 7.530008 7.581981 8.200983 0.972968 1.535510 - 22 O 5.630758 6.287777 6.290322 6.313371 6.915881 - 23 H 4.756452 5.379946 5.458348 5.698981 6.209728 - 24 H 6.011675 6.729653 6.589473 6.346318 6.985301 - 25 O 9.857425 10.212533 10.574495 4.726305 5.676328 - 26 H 9.518429 9.790122 10.266823 3.908049 4.854317 - 27 H 10.712813 11.059958 11.408694 5.265482 6.177197 - 28 O 8.376727 8.891947 9.071880 5.375175 6.287795 - 29 H 7.729903 8.184731 8.450861 4.418505 5.321002 - 30 H 8.099578 8.633812 8.814559 5.815637 6.696084 - 31 O 9.856649 9.821269 10.638942 2.931547 3.468543 - 32 H 8.990249 8.923186 9.761905 2.037180 2.503021 - 33 H 10.522806 10.428245 11.289051 3.549009 3.882656 - 34 O 3.162346 3.139457 2.457565 10.056066 9.750353 - 35 H 2.943583 2.628235 2.424039 9.572166 9.207984 - 36 H 3.667446 3.662128 2.821000 10.362548 10.011860 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.592165 0.000000 - 23 H 6.036402 0.979030 0.000000 - 24 H 6.482393 0.970034 1.545905 0.000000 - 25 O 4.362211 6.013052 6.125523 5.663577 0.000000 - 26 H 3.598015 6.119789 6.096306 5.878319 0.972238 - 27 H 4.785182 6.939075 7.060675 6.540590 0.968617 - 28 O 5.278555 3.637627 4.002098 3.242263 2.608514 - 29 H 4.363106 3.533318 3.657172 3.234462 2.489127 - 30 H 5.856655 2.978116 3.495220 2.725985 3.467110 - 31 O 2.853369 8.078771 7.727740 8.070940 4.136288 - 32 H 2.103383 7.651817 7.201527 7.678141 4.434744 - 33 H 3.440202 9.022981 8.642722 9.017900 4.965182 - 34 O 10.540485 8.352773 7.603811 8.728822 12.991463 - 35 H 10.107054 8.385968 7.576902 8.810832 12.767625 - 36 H 10.785406 8.926408 8.164467 9.220776 13.373273 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.525525 0.000000 - 28 O 3.073501 3.457860 0.000000 - 29 H 2.659278 3.422794 0.977117 0.000000 - 30 H 3.847951 4.335346 0.969521 1.536811 0.000000 - 31 O 3.193811 4.267483 5.944046 5.228747 6.535774 - 32 H 3.475338 4.714088 5.907039 5.086176 6.449981 - 33 H 4.056949 4.972295 6.891869 6.185788 7.498812 - 34 O 12.673521 13.840881 11.401132 10.817258 11.062136 - 35 H 12.383195 13.613533 11.308891 10.666140 10.993350 - 36 H 13.058659 14.190834 11.856253 11.258713 11.576158 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.976450 0.000000 - 33 H 0.969060 1.547289 0.000000 - 34 O 12.911694 12.012342 13.520714 0.000000 - 35 H 12.405391 11.489443 12.974847 0.973593 0.000000 - 36 H 13.260777 12.346950 13.842159 0.970056 1.539467 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.58D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.284453 -0.469834 -0.151052 - 2 1 0 2.283208 0.490924 -0.006053 - 3 1 0 1.367366 -0.748161 -0.020104 - 4 8 0 -1.000874 -0.977627 -0.151170 - 5 1 0 -0.976722 -0.022949 0.033497 - 6 1 0 -1.952962 -1.174345 -0.192725 - 7 8 0 0.123610 1.717858 1.023795 - 8 1 0 0.095782 2.683704 0.942561 - 9 1 0 -0.777920 1.464753 1.274383 - 10 8 0 -5.389016 2.528803 -0.968481 - 11 1 0 -5.284324 3.474005 -1.164597 - 12 1 0 -5.582062 2.128101 -1.833568 - 13 8 0 -4.090235 -2.703573 0.532736 - 14 1 0 -3.913934 -1.775635 0.301761 - 15 1 0 -4.508957 -3.081154 -0.256922 - 16 8 0 -3.757236 0.234350 0.117439 - 17 1 0 -3.950068 1.096771 -0.299329 - 18 1 0 -4.486551 0.147398 0.755489 - 19 8 0 2.896349 2.513950 0.234016 - 20 1 0 2.361019 3.309190 0.399726 - 21 1 0 3.396900 2.386913 1.058623 - 22 8 0 0.559418 -3.251201 -0.843222 - 23 1 0 0.132541 -2.387257 -0.670369 - 24 1 0 0.937970 -3.518451 0.008975 - 25 8 0 6.014756 -1.034805 0.374838 - 26 1 0 5.753425 -0.147739 0.074729 - 27 1 0 6.874887 -0.889134 0.795758 - 28 8 0 4.078630 -2.719462 -0.091735 - 29 1 0 3.691966 -1.823166 -0.048114 - 30 1 0 3.535208 -3.182523 -0.747661 - 31 8 0 5.684822 2.986059 -0.537670 - 32 1 0 4.734729 3.144091 -0.377035 - 33 1 0 6.104804 3.856876 -0.471557 - 34 8 0 -6.909238 0.287488 0.367428 - 35 1 0 -6.566317 1.098164 -0.048616 - 36 1 0 -7.233502 0.573584 1.235766 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4929331 0.1323151 0.1074947 - Leave Link 202 at Mon Mar 18 18:01:46 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 785.6501129830 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3428 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.78D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 189 - GePol: Fraction of low-weight points (<1% of avg) = 5.51% - GePol: Cavity surface area = 439.706 Ang**2 - GePol: Cavity volume = 386.591 Ang**3 - Leave Link 301 at Mon Mar 18 18:01:46 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.58D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 270 270 270 270 270 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:01:47 2024, MaxMem= 13421772800 cpu: 9.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:01:47 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999993 0.003828 -0.000016 0.000056 Ang= 0.44 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.408903820828 - Leave Link 401 at Mon Mar 18 18:01:48 2024, MaxMem= 13421772800 cpu: 23.9 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35253552. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1995. - Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1976 881. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1995. - Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3162 1913. - E= -917.172399530769 - DIIS: error= 3.51D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.172399530769 IErMin= 1 ErrMin= 3.51D-03 - ErrMax= 3.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-03 BMatP= 6.57D-03 - IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.515 Goal= None Shift= 0.000 - GapD= 0.515 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.48D-04 MaxDP=2.23D-02 OVMax= 2.62D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.48D-04 CP: 9.99D-01 - E= -917.182543889870 Delta-E= -0.010144359101 Rises=F Damp=F - DIIS: error= 4.16D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.182543889870 IErMin= 2 ErrMin= 4.16D-04 - ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 6.57D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 - Coeff-Com: -0.180D-01 0.102D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.180D-01 0.102D+01 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=9.64D-05 MaxDP=3.67D-03 DE=-1.01D-02 OVMax= 4.47D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.06D-05 CP: 9.98D-01 1.07D+00 - E= -917.182444953257 Delta-E= 0.000098936613 Rises=F Damp=F - DIIS: error= 7.32D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.182543889870 IErMin= 2 ErrMin= 4.16D-04 - ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 2.11D-04 - IDIUse=3 WtCom= 2.70D-01 WtEn= 7.30D-01 - Coeff-Com: -0.430D-01 0.629D+00 0.414D+00 - Coeff-En: 0.000D+00 0.598D+00 0.402D+00 - Coeff: -0.116D-01 0.607D+00 0.405D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=4.65D-05 MaxDP=2.37D-03 DE= 9.89D-05 OVMax= 2.88D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.64D-05 CP: 9.99D-01 1.09D+00 5.93D-01 - E= -917.182765592129 Delta-E= -0.000320638871 Rises=F Damp=F - DIIS: error= 5.89D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.182765592129 IErMin= 4 ErrMin= 5.89D-05 - ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 2.11D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-01 0.100D+00 0.108D+00 0.804D+00 - Coeff: -0.118D-01 0.100D+00 0.108D+00 0.804D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=5.75D-06 MaxDP=1.90D-04 DE=-3.21D-04 OVMax= 2.41D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.06D-06 CP: 9.99D-01 1.09D+00 6.32D-01 1.03D+00 - E= -917.182767271596 Delta-E= -0.000001679467 Rises=F Damp=F - DIIS: error= 1.36D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.182767271596 IErMin= 5 ErrMin= 1.36D-05 - ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 2.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D-02 0.710D-02 0.182D-01 0.279D+00 0.697D+00 - Coeff: -0.212D-02 0.710D-02 0.182D-01 0.279D+00 0.697D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=1.53D-06 MaxDP=8.20D-05 DE=-1.68D-06 OVMax= 8.71D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.20D-06 CP: 9.99D-01 1.09D+00 6.35D-01 1.05D+00 8.60D-01 - E= -917.182767339526 Delta-E= -0.000000067931 Rises=F Damp=F - DIIS: error= 1.00D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.182767339526 IErMin= 6 ErrMin= 1.00D-05 - ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 1.59D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.469D-03-0.986D-02-0.467D-02 0.481D-01 0.431D+00 0.535D+00 - Coeff: 0.469D-03-0.986D-02-0.467D-02 0.481D-01 0.431D+00 0.535D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=6.24D-07 MaxDP=3.36D-05 DE=-6.79D-08 OVMax= 3.63D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.05D-07 CP: 9.99D-01 1.09D+00 6.37D-01 1.06D+00 9.00D-01 - CP: 5.73D-01 - E= -917.182767394159 Delta-E= -0.000000054633 Rises=F Damp=F - DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.182767394159 IErMin= 7 ErrMin= 3.09D-07 - ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 7.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-03-0.239D-02-0.129D-02 0.665D-02 0.889D-01 0.123D+00 - Coeff-Com: 0.785D+00 - Coeff: 0.136D-03-0.239D-02-0.129D-02 0.665D-02 0.889D-01 0.123D+00 - Coeff: 0.785D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=5.04D-08 MaxDP=1.84D-06 DE=-5.46D-08 OVMax= 2.22D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.20D-08 CP: 9.99D-01 1.09D+00 6.37D-01 1.06D+00 9.04D-01 - CP: 5.85D-01 9.86D-01 - E= -917.182767394238 Delta-E= -0.000000000078 Rises=F Damp=F - DIIS: error= 2.52D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.182767394238 IErMin= 8 ErrMin= 2.52D-07 - ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 1.40D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.469D-04-0.729D-03-0.422D-03 0.784D-03 0.230D-01 0.352D-01 - Coeff-Com: 0.419D+00 0.524D+00 - Coeff: 0.469D-04-0.729D-03-0.422D-03 0.784D-03 0.230D-01 0.352D-01 - Coeff: 0.419D+00 0.524D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=1.98D-08 MaxDP=1.06D-06 DE=-7.81D-11 OVMax= 1.17D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.48D-08 CP: 9.99D-01 1.09D+00 6.37D-01 1.06D+00 9.05D-01 - CP: 5.86D-01 1.02D+00 7.33D-01 - E= -917.182767394284 Delta-E= -0.000000000047 Rises=F Damp=F - DIIS: error= 6.33D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.182767394284 IErMin= 9 ErrMin= 6.33D-08 - ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 5.62D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.518D-05 0.133D-03 0.631D-04-0.942D-03-0.689D-02-0.782D-02 - Coeff-Com: 0.387D-01 0.232D+00 0.745D+00 - Coeff: -0.518D-05 0.133D-03 0.631D-04-0.942D-03-0.689D-02-0.782D-02 - Coeff: 0.387D-01 0.232D+00 0.745D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=5.71D-09 MaxDP=2.42D-07 DE=-4.70D-11 OVMax= 2.99D-07 - - Error on total polarization charges = 0.01935 - SCF Done: E(RB3LYP) = -917.182767394 A.U. after 9 cycles - NFock= 9 Conv=0.57D-08 -V/T= 2.0093 - KE= 9.086976272466D+02 PE=-3.734943826085D+03 EE= 1.123413318462D+03 - Leave Link 502 at Mon Mar 18 18:02:02 2024, MaxMem= 13421772800 cpu: 352.9 elap: 14.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 267 - Leave Link 701 at Mon Mar 18 18:02:03 2024, MaxMem= 13421772800 cpu: 40.0 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:02:03 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:02:05 2024, MaxMem= 13421772800 cpu: 53.0 elap: 1.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.47082974D+00 7.86041489D+00 7.11700925D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000810012 0.004041924 0.000819648 - 2 1 0.006162480 -0.000104171 -0.000711959 - 3 1 0.000296642 -0.001903349 -0.000692888 - 4 8 0.003390437 -0.000532984 -0.000923632 - 5 1 -0.002292343 0.002853154 0.003946796 - 6 1 -0.000644069 0.002221737 0.000094843 - 7 8 -0.004457199 -0.002440266 0.001615410 - 8 1 0.000004510 -0.001591893 0.000701770 - 9 1 0.004463998 -0.001175254 -0.006186141 - 10 8 -0.006048783 0.000115205 0.003018942 - 11 1 0.001077056 -0.000044681 -0.002772975 - 12 1 0.000923624 0.000713958 0.001103084 - 13 8 -0.000544250 0.001849904 -0.000193859 - 14 1 0.000153575 -0.003100043 0.002231694 - 15 1 0.000030495 -0.000013321 -0.000247421 - 16 8 0.001066409 0.000285075 -0.004041516 - 17 1 -0.000484885 0.000525360 0.003456353 - 18 1 0.000026669 -0.002456155 -0.000521973 - 19 8 0.003014414 0.006752038 -0.001710143 - 20 1 -0.002546420 0.000223858 0.001545296 - 21 1 -0.001603342 -0.003225439 -0.001472418 - 22 8 0.001063311 0.001711373 0.000067027 - 23 1 -0.003625023 -0.003213810 0.000302262 - 24 1 -0.000432089 -0.000610961 0.000147534 - 25 8 0.007988101 0.005137945 -0.001880891 - 26 1 -0.000033128 0.000188039 0.000896603 - 27 1 0.000199168 0.002637717 -0.001449477 - 28 8 -0.007509502 -0.005700340 0.002785831 - 29 1 -0.000921946 -0.000827787 0.000271326 - 30 1 0.000557189 -0.002767829 -0.000108163 - 31 8 0.000911994 -0.000336936 -0.001104226 - 32 1 -0.002761021 -0.001058171 0.002913918 - 33 1 0.000452503 0.001135309 0.000267440 - 34 8 -0.000255470 0.002986728 -0.001605840 - 35 1 0.003435303 -0.001048216 -0.000484991 - 36 1 -0.000248396 -0.001227715 -0.000077264 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007988101 RMS 0.002504215 - Leave Link 716 at Mon Mar 18 18:02:05 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010108208 RMS 0.001291764 - Search for a local minimum. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12918D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 13 14 - DE= -8.46D-03 DEPred=-6.61D-03 R= 1.28D+00 - TightC=F SS= 1.41D+00 RLast= 4.62D+00 DXNew= 1.5920D+00 1.3867D+01 - Trust test= 1.28D+00 RLast= 4.62D+00 DXMaxT set to 1.59D+00 - ITU= 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00002 0.00210 0.00261 0.00340 0.00397 - Eigenvalues --- 0.00438 0.00477 0.00514 0.00600 0.00629 - Eigenvalues --- 0.00671 0.00786 0.00804 0.00867 0.00990 - Eigenvalues --- 0.01048 0.01067 0.01288 0.01374 0.01384 - Eigenvalues --- 0.01417 0.01426 0.01426 0.01450 0.01481 - Eigenvalues --- 0.01636 0.01773 0.01891 0.02185 0.02800 - Eigenvalues --- 0.03092 0.03864 0.04298 0.04498 0.05060 - Eigenvalues --- 0.05192 0.05437 0.05709 0.06084 0.06366 - Eigenvalues --- 0.06512 0.06661 0.06901 0.07482 0.07729 - Eigenvalues --- 0.08278 0.08606 0.09243 0.09641 0.09976 - Eigenvalues --- 0.10501 0.10841 0.11117 0.11565 0.11747 - Eigenvalues --- 0.12061 0.12459 0.13266 0.13736 0.14224 - Eigenvalues --- 0.14408 0.15135 0.15655 0.15910 0.15956 - Eigenvalues --- 0.16010 0.16054 0.16480 0.16556 0.17311 - Eigenvalues --- 0.17641 0.18479 0.18658 0.20019 0.22751 - Eigenvalues --- 0.26207 0.33759 0.41541 0.42935 0.45526 - Eigenvalues --- 0.48776 0.49784 0.50481 0.50552 0.50922 - Eigenvalues --- 0.51596 0.51821 0.53001 0.53355 0.53368 - Eigenvalues --- 0.53374 0.53374 0.53377 0.53379 0.53385 - Eigenvalues --- 0.53392 0.53467 0.54309 0.58547 0.60846 - Eigenvalues --- 0.64856 0.77187 - RFO step: Lambda=-6.63067993D-03 EMin= 1.84084242D-05 - Quartic linear search produced a step of 1.71421. - Iteration 1 RMS(Cart)= 0.30315246 RMS(Int)= 0.43119813 - Iteration 2 RMS(Cart)= 0.06944717 RMS(Int)= 0.40313199 - Iteration 3 RMS(Cart)= 0.00425416 RMS(Int)= 0.37183683 - Iteration 4 RMS(Cart)= 0.00123882 RMS(Int)= 0.34064706 - Iteration 5 RMS(Cart)= 0.00108241 RMS(Int)= 0.30962253 - Iteration 6 RMS(Cart)= 0.00118667 RMS(Int)= 0.27884257 - Iteration 7 RMS(Cart)= 0.00114973 RMS(Int)= 0.24837536 - Iteration 8 RMS(Cart)= 0.00102413 RMS(Int)= 0.21829043 - Iteration 9 RMS(Cart)= 0.00086743 RMS(Int)= 0.18869169 - Iteration 10 RMS(Cart)= 0.00071704 RMS(Int)= 0.15977334 - Iteration 11 RMS(Cart)= 0.00058602 RMS(Int)= 0.13185442 - Iteration 12 RMS(Cart)= 0.00047875 RMS(Int)= 0.10561543 - Iteration 13 RMS(Cart)= 0.00038485 RMS(Int)= 0.08228204 - Iteration 14 RMS(Cart)= 0.00029181 RMS(Int)= 0.06382156 - Iteration 15 RMS(Cart)= 0.00019123 RMS(Int)= 0.05170674 - Iteration 16 RMS(Cart)= 0.00011142 RMS(Int)= 0.04470279 - Iteration 17 RMS(Cart)= 0.00006927 RMS(Int)= 0.04040190 - Iteration 18 RMS(Cart)= 0.00005262 RMS(Int)= 0.03711316 - Iteration 19 RMS(Cart)= 0.00004605 RMS(Int)= 0.03424725 - Iteration 20 RMS(Cart)= 0.00004075 RMS(Int)= 0.03159743 - Iteration 21 RMS(Cart)= 0.00006035 RMS(Int)= 0.02918131 - Iteration 22 RMS(Cart)= 0.00005547 RMS(Int)= 0.02721559 - Iteration 23 RMS(Cart)= 0.00004786 RMS(Int)= 0.02556898 - Iteration 24 RMS(Cart)= 0.00004316 RMS(Int)= 0.02416178 - Iteration 25 RMS(Cart)= 0.00003878 RMS(Int)= 0.02293593 - Iteration 26 RMS(Cart)= 0.00003517 RMS(Int)= 0.02185447 - Iteration 27 RMS(Cart)= 0.00003213 RMS(Int)= 0.02089074 - Iteration 28 RMS(Cart)= 0.00002951 RMS(Int)= 0.02002473 - Iteration 29 RMS(Cart)= 0.00002724 RMS(Int)= 0.01924091 - Iteration 30 RMS(Cart)= 0.00002524 RMS(Int)= 0.01852695 - Iteration 31 RMS(Cart)= 0.00002348 RMS(Int)= 0.01787277 - Iteration 32 RMS(Cart)= 0.00002191 RMS(Int)= 0.01726998 - Iteration 33 RMS(Cart)= 0.00002050 RMS(Int)= 0.01671135 - Iteration 34 RMS(Cart)= 0.00001922 RMS(Int)= 0.01619040 - Iteration 35 RMS(Cart)= 0.00001807 RMS(Int)= 0.01570102 - Iteration 36 RMS(Cart)= 0.00001701 RMS(Int)= 0.01523679 - Iteration 37 RMS(Cart)= 0.00001604 RMS(Int)= 0.01478988 - Iteration 38 RMS(Cart)= 0.00001514 RMS(Int)= 0.01434796 - Iteration 39 RMS(Cart)= 0.00001749 RMS(Int)= 0.01349617 - Iteration 40 RMS(Cart)= 0.00000464 RMS(Int)= 0.01317378 - Iteration 41 RMS(Cart)= 0.00000637 RMS(Int)= 0.01284780 - Iteration 42 RMS(Cart)= 0.00000547 RMS(Int)= 0.01255633 - Iteration 43 RMS(Cart)= 0.00000483 RMS(Int)= 0.01229501 - New curvilinear step failed, DQL= 7.02D+00 SP=-9.93D-01. - ITry= 1 IFail=1 DXMaxC= 1.44D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.29478188 RMS(Int)= 0.43066985 - Iteration 2 RMS(Cart)= 0.06321796 RMS(Int)= 0.40244845 - Iteration 3 RMS(Cart)= 0.00382157 RMS(Int)= 0.37115700 - Iteration 4 RMS(Cart)= 0.00118557 RMS(Int)= 0.33996889 - Iteration 5 RMS(Cart)= 0.00108656 RMS(Int)= 0.30894843 - Iteration 6 RMS(Cart)= 0.00118871 RMS(Int)= 0.27817386 - Iteration 7 RMS(Cart)= 0.00114050 RMS(Int)= 0.24771561 - Iteration 8 RMS(Cart)= 0.00101248 RMS(Int)= 0.21763259 - Iteration 9 RMS(Cart)= 0.00086061 RMS(Int)= 0.18805956 - Iteration 10 RMS(Cart)= 0.00070853 RMS(Int)= 0.15916555 - Iteration 11 RMS(Cart)= 0.00057876 RMS(Int)= 0.13134192 - Iteration 12 RMS(Cart)= 0.00047347 RMS(Int)= 0.10520584 - Iteration 13 RMS(Cart)= 0.00037988 RMS(Int)= 0.08205989 - Iteration 14 RMS(Cart)= 0.00028474 RMS(Int)= 0.06383201 - Iteration 15 RMS(Cart)= 0.00018651 RMS(Int)= 0.05182510 - Iteration 16 RMS(Cart)= 0.00010928 RMS(Int)= 0.04494374 - Iteration 17 RMS(Cart)= 0.00006653 RMS(Int)= 0.04086025 - Iteration 18 RMS(Cart)= 0.00005156 RMS(Int)= 0.03763354 - Iteration 19 RMS(Cart)= 0.00004464 RMS(Int)= 0.03479016 - Iteration 20 RMS(Cart)= 0.00004058 RMS(Int)= 0.03217818 - Iteration 21 RMS(Cart)= 0.00003604 RMS(Int)= 0.02970206 - Iteration 22 RMS(Cart)= 0.00005647 RMS(Int)= 0.02763906 - Iteration 23 RMS(Cart)= 0.00004919 RMS(Int)= 0.02592203 - Iteration 24 RMS(Cart)= 0.00004373 RMS(Int)= 0.02445482 - Iteration 25 RMS(Cart)= 0.00003924 RMS(Int)= 0.02317892 - Iteration 26 RMS(Cart)= 0.00003555 RMS(Int)= 0.02205479 - Iteration 27 RMS(Cart)= 0.00003244 RMS(Int)= 0.02105399 - Iteration 28 RMS(Cart)= 0.00002977 RMS(Int)= 0.02015523 - Iteration 29 RMS(Cart)= 0.00002745 RMS(Int)= 0.01934203 - Iteration 30 RMS(Cart)= 0.00002543 RMS(Int)= 0.01860125 - Iteration 31 RMS(Cart)= 0.00002363 RMS(Int)= 0.01792214 - Iteration 32 RMS(Cart)= 0.00002203 RMS(Int)= 0.01729566 - Iteration 33 RMS(Cart)= 0.00002060 RMS(Int)= 0.01671387 - Iteration 34 RMS(Cart)= 0.00001931 RMS(Int)= 0.01616950 - Iteration 35 RMS(Cart)= 0.00001812 RMS(Int)= 0.01565495 - Iteration 36 RMS(Cart)= 0.00001704 RMS(Int)= 0.01516146 - Iteration 37 RMS(Cart)= 0.00001604 RMS(Int)= 0.01467572 - Iteration 38 RMS(Cart)= 0.00001879 RMS(Int)= 0.01373832 - Iteration 39 RMS(Cart)= 0.00000467 RMS(Int)= 0.01338653 - Iteration 40 RMS(Cart)= 0.00000671 RMS(Int)= 0.01303161 - Iteration 41 RMS(Cart)= 0.00000578 RMS(Int)= 0.01270957 - New curvilinear step failed, DQL= 7.02D+00 SP=-9.96D-01. - ITry= 2 IFail=1 DXMaxC= 1.40D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.28509377 RMS(Int)= 0.43005538 - Iteration 2 RMS(Cart)= 0.05740148 RMS(Int)= 0.40181188 - Iteration 3 RMS(Cart)= 0.00342922 RMS(Int)= 0.37052365 - Iteration 4 RMS(Cart)= 0.00113891 RMS(Int)= 0.33933781 - Iteration 5 RMS(Cart)= 0.00109439 RMS(Int)= 0.30831983 - Iteration 6 RMS(Cart)= 0.00118578 RMS(Int)= 0.27755005 - Iteration 7 RMS(Cart)= 0.00113255 RMS(Int)= 0.24709855 - Iteration 8 RMS(Cart)= 0.00100396 RMS(Int)= 0.21703756 - Iteration 9 RMS(Cart)= 0.00084993 RMS(Int)= 0.18748147 - Iteration 10 RMS(Cart)= 0.00069955 RMS(Int)= 0.15861846 - Iteration 11 RMS(Cart)= 0.00057287 RMS(Int)= 0.13083974 - Iteration 12 RMS(Cart)= 0.00046660 RMS(Int)= 0.10480674 - Iteration 13 RMS(Cart)= 0.00037497 RMS(Int)= 0.08185955 - Iteration 14 RMS(Cart)= 0.00027959 RMS(Int)= 0.06390630 - Iteration 15 RMS(Cart)= 0.00018021 RMS(Int)= 0.05237527 - Iteration 16 RMS(Cart)= 0.00010309 RMS(Int)= 0.04598895 - Iteration 17 RMS(Cart)= 0.00006717 RMS(Int)= 0.04181081 - Iteration 18 RMS(Cart)= 0.00005192 RMS(Int)= 0.03850826 - Iteration 19 RMS(Cart)= 0.00004394 RMS(Int)= 0.03566596 - Iteration 20 RMS(Cart)= 0.00004058 RMS(Int)= 0.03302209 - Iteration 21 RMS(Cart)= 0.00003780 RMS(Int)= 0.03049516 - Iteration 22 RMS(Cart)= 0.00005588 RMS(Int)= 0.02828889 - Iteration 23 RMS(Cart)= 0.00004827 RMS(Int)= 0.02646208 - Iteration 24 RMS(Cart)= 0.00004286 RMS(Int)= 0.02490861 - Iteration 25 RMS(Cart)= 0.00003874 RMS(Int)= 0.02356174 - Iteration 26 RMS(Cart)= 0.00003475 RMS(Int)= 0.02237861 - Iteration 27 RMS(Cart)= 0.00003168 RMS(Int)= 0.02132732 - Iteration 28 RMS(Cart)= 0.00002905 RMS(Int)= 0.02038454 - Iteration 29 RMS(Cart)= 0.00002677 RMS(Int)= 0.01953228 - Iteration 30 RMS(Cart)= 0.00002477 RMS(Int)= 0.01875622 - Iteration 31 RMS(Cart)= 0.00002301 RMS(Int)= 0.01804462 - Iteration 32 RMS(Cart)= 0.00002144 RMS(Int)= 0.01738746 - Iteration 33 RMS(Cart)= 0.00002003 RMS(Int)= 0.01677574 - Iteration 34 RMS(Cart)= 0.00001875 RMS(Int)= 0.01620070 - Iteration 35 RMS(Cart)= 0.00001759 RMS(Int)= 0.01565251 - Iteration 36 RMS(Cart)= 0.00001652 RMS(Int)= 0.01511732 - Iteration 37 RMS(Cart)= 0.00002115 RMS(Int)= 0.01405646 - Iteration 38 RMS(Cart)= 0.00000404 RMS(Int)= 0.01367273 - Iteration 39 RMS(Cart)= 0.00000662 RMS(Int)= 0.01328463 - Iteration 40 RMS(Cart)= 0.00000559 RMS(Int)= 0.01293782 - Iteration 41 RMS(Cart)= 0.00000488 RMS(Int)= 0.01262617 - New curvilinear step failed, DQL= 7.01D+00 SP=-9.95D-01. - ITry= 3 IFail=1 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.27520928 RMS(Int)= 0.42941654 - Iteration 2 RMS(Cart)= 0.05183303 RMS(Int)= 0.40113456 - Iteration 3 RMS(Cart)= 0.00306565 RMS(Int)= 0.36984901 - Iteration 4 RMS(Cart)= 0.00110085 RMS(Int)= 0.33866566 - Iteration 5 RMS(Cart)= 0.00110008 RMS(Int)= 0.30765071 - Iteration 6 RMS(Cart)= 0.00118317 RMS(Int)= 0.27688576 - Iteration 7 RMS(Cart)= 0.00112261 RMS(Int)= 0.24643138 - Iteration 8 RMS(Cart)= 0.00099476 RMS(Int)= 0.21639073 - Iteration 9 RMS(Cart)= 0.00084230 RMS(Int)= 0.18685715 - Iteration 10 RMS(Cart)= 0.00069192 RMS(Int)= 0.15803967 - Iteration 11 RMS(Cart)= 0.00056383 RMS(Int)= 0.13031895 - Iteration 12 RMS(Cart)= 0.00046267 RMS(Int)= 0.10441742 - Iteration 13 RMS(Cart)= 0.00036923 RMS(Int)= 0.08166118 - Iteration 14 RMS(Cart)= 0.00027527 RMS(Int)= 0.06397431 - Iteration 15 RMS(Cart)= 0.00017686 RMS(Int)= 0.05280183 - Iteration 16 RMS(Cart)= 0.00010073 RMS(Int)= 0.04645047 - Iteration 17 RMS(Cart)= 0.00006263 RMS(Int)= 0.04267641 - Iteration 18 RMS(Cart)= 0.00005129 RMS(Int)= 0.03942511 - Iteration 19 RMS(Cart)= 0.00004424 RMS(Int)= 0.03656166 - Iteration 20 RMS(Cart)= 0.00004028 RMS(Int)= 0.03391785 - Iteration 21 RMS(Cart)= 0.00003764 RMS(Int)= 0.03138135 - Iteration 22 RMS(Cart)= 0.00005401 RMS(Int)= 0.02901211 - Iteration 23 RMS(Cart)= 0.00004798 RMS(Int)= 0.02706227 - Iteration 24 RMS(Cart)= 0.00004204 RMS(Int)= 0.02541212 - Iteration 25 RMS(Cart)= 0.00003994 RMS(Int)= 0.02398276 - Iteration 26 RMS(Cart)= 0.00003416 RMS(Int)= 0.02273521 - Iteration 27 RMS(Cart)= 0.00003114 RMS(Int)= 0.02162911 - Iteration 28 RMS(Cart)= 0.00002849 RMS(Int)= 0.02063848 - Iteration 29 RMS(Cart)= 0.00002623 RMS(Int)= 0.01974373 - Iteration 30 RMS(Cart)= 0.00002410 RMS(Int)= 0.01892987 - Iteration 31 RMS(Cart)= 0.00002252 RMS(Int)= 0.01818249 - Iteration 32 RMS(Cart)= 0.00002096 RMS(Int)= 0.01749103 - Iteration 33 RMS(Cart)= 0.00001957 RMS(Int)= 0.01684492 - Iteration 34 RMS(Cart)= 0.00001830 RMS(Int)= 0.01623298 - Iteration 35 RMS(Cart)= 0.00001714 RMS(Int)= 0.01564063 - Iteration 36 RMS(Cart)= 0.00002381 RMS(Int)= 0.01443753 - Iteration 37 RMS(Cart)= 0.00000298 RMS(Int)= 0.01401792 - Iteration 38 RMS(Cart)= 0.00000662 RMS(Int)= 0.01359276 - Iteration 39 RMS(Cart)= 0.00000553 RMS(Int)= 0.01321239 - Iteration 40 RMS(Cart)= 0.00000479 RMS(Int)= 0.01287080 - Iteration 41 RMS(Cart)= 0.00000426 RMS(Int)= 0.01256228 - New curvilinear step failed, DQL= 7.01D+00 SP=-9.94D-01. - ITry= 4 IFail=1 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.26525967 RMS(Int)= 0.42880590 - Iteration 2 RMS(Cart)= 0.04665286 RMS(Int)= 0.40040994 - Iteration 3 RMS(Cart)= 0.00273980 RMS(Int)= 0.36912678 - Iteration 4 RMS(Cart)= 0.00107333 RMS(Int)= 0.33794428 - Iteration 5 RMS(Cart)= 0.00111449 RMS(Int)= 0.30693417 - Iteration 6 RMS(Cart)= 0.00118176 RMS(Int)= 0.27617544 - Iteration 7 RMS(Cart)= 0.00111809 RMS(Int)= 0.24574139 - Iteration 8 RMS(Cart)= 0.00098379 RMS(Int)= 0.21570847 - Iteration 9 RMS(Cart)= 0.00083002 RMS(Int)= 0.18619777 - Iteration 10 RMS(Cart)= 0.00068198 RMS(Int)= 0.15740917 - Iteration 11 RMS(Cart)= 0.00055792 RMS(Int)= 0.12972511 - Iteration 12 RMS(Cart)= 0.00045569 RMS(Int)= 0.10392592 - Iteration 13 RMS(Cart)= 0.00036263 RMS(Int)= 0.08140384 - Iteration 14 RMS(Cart)= 0.00027119 RMS(Int)= 0.06415519 - Iteration 15 RMS(Cart)= 0.00016946 RMS(Int)= 0.05319135 - Iteration 16 RMS(Cart)= 0.00009825 RMS(Int)= 0.04696673 - Iteration 17 RMS(Cart)= 0.00006324 RMS(Int)= 0.04299201 - Iteration 18 RMS(Cart)= 0.00005040 RMS(Int)= 0.03983911 - Iteration 19 RMS(Cart)= 0.00004360 RMS(Int)= 0.03682196 - Iteration 20 RMS(Cart)= 0.00003930 RMS(Int)= 0.03419351 - Iteration 21 RMS(Cart)= 0.00003733 RMS(Int)= 0.03166841 - Iteration 22 RMS(Cart)= 0.00004302 RMS(Int)= 0.02926399 - Iteration 23 RMS(Cart)= 0.00004724 RMS(Int)= 0.02726557 - Iteration 24 RMS(Cart)= 0.00004083 RMS(Int)= 0.02557531 - Iteration 25 RMS(Cart)= 0.00003743 RMS(Int)= 0.02411754 - Iteration 26 RMS(Cart)= 0.00003388 RMS(Int)= 0.02284056 - Iteration 27 RMS(Cart)= 0.00003081 RMS(Int)= 0.02170852 - Iteration 28 RMS(Cart)= 0.00002823 RMS(Int)= 0.02069478 - Iteration 29 RMS(Cart)= 0.00002598 RMS(Int)= 0.01977884 - Iteration 30 RMS(Cart)= 0.00002402 RMS(Int)= 0.01894429 - Iteration 31 RMS(Cart)= 0.00002228 RMS(Int)= 0.01817738 - Iteration 32 RMS(Cart)= 0.00002073 RMS(Int)= 0.01746593 - Iteration 33 RMS(Cart)= 0.00001934 RMS(Int)= 0.01679795 - Iteration 34 RMS(Cart)= 0.00001808 RMS(Int)= 0.01615951 - Iteration 35 RMS(Cart)= 0.00001692 RMS(Int)= 0.01552915 - Iteration 36 RMS(Cart)= 0.00001864 RMS(Int)= 0.01444834 - Iteration 37 RMS(Cart)= 0.00000821 RMS(Int)= 0.01399950 - Iteration 38 RMS(Cart)= 0.00000615 RMS(Int)= 0.01356079 - Iteration 39 RMS(Cart)= 0.00000512 RMS(Int)= 0.01317124 - Iteration 40 RMS(Cart)= 0.00000444 RMS(Int)= 0.01282220 - New curvilinear step failed, DQL= 7.01D+00 SP=-9.95D-01. - ITry= 5 IFail=1 DXMaxC= 1.27D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.25516782 RMS(Int)= 0.42841887 - Iteration 2 RMS(Cart)= 0.04191649 RMS(Int)= 0.39953441 - Iteration 3 RMS(Cart)= 0.00244246 RMS(Int)= 0.36825436 - Iteration 4 RMS(Cart)= 0.00105147 RMS(Int)= 0.33707531 - Iteration 5 RMS(Cart)= 0.00112421 RMS(Int)= 0.30606911 - Iteration 6 RMS(Cart)= 0.00117872 RMS(Int)= 0.27531793 - Iteration 7 RMS(Cart)= 0.00110868 RMS(Int)= 0.24489382 - Iteration 8 RMS(Cart)= 0.00097185 RMS(Int)= 0.21487615 - Iteration 9 RMS(Cart)= 0.00081884 RMS(Int)= 0.18538294 - Iteration 10 RMS(Cart)= 0.00067374 RMS(Int)= 0.15665348 - Iteration 11 RMS(Cart)= 0.00055010 RMS(Int)= 0.12907113 - Iteration 12 RMS(Cart)= 0.00044653 RMS(Int)= 0.10345828 - Iteration 13 RMS(Cart)= 0.00035968 RMS(Int)= 0.08104144 - Iteration 14 RMS(Cart)= 0.00026208 RMS(Int)= 0.06403721 - Iteration 15 RMS(Cart)= 0.00016412 RMS(Int)= 0.05348099 - Iteration 16 RMS(Cart)= 0.00009530 RMS(Int)= 0.04748451 - Iteration 17 RMS(Cart)= 0.00006202 RMS(Int)= 0.04363877 - Iteration 18 RMS(Cart)= 0.00004969 RMS(Int)= 0.04049063 - Iteration 19 RMS(Cart)= 0.00004355 RMS(Int)= 0.03768944 - Iteration 20 RMS(Cart)= 0.00003980 RMS(Int)= 0.03505529 - Iteration 21 RMS(Cart)= 0.00003758 RMS(Int)= 0.03253252 - Iteration 22 RMS(Cart)= 0.00003519 RMS(Int)= 0.03006734 - Iteration 23 RMS(Cart)= 0.00004751 RMS(Int)= 0.02792856 - Iteration 24 RMS(Cart)= 0.00004177 RMS(Int)= 0.02613129 - Iteration 25 RMS(Cart)= 0.00003741 RMS(Int)= 0.02458713 - Iteration 26 RMS(Cart)= 0.00003374 RMS(Int)= 0.02323876 - Iteration 27 RMS(Cart)= 0.00003068 RMS(Int)= 0.02204613 - Iteration 28 RMS(Cart)= 0.00002806 RMS(Int)= 0.02097984 - Iteration 29 RMS(Cart)= 0.00002580 RMS(Int)= 0.02001718 - Iteration 30 RMS(Cart)= 0.00002379 RMS(Int)= 0.01914011 - Iteration 31 RMS(Cart)= 0.00002208 RMS(Int)= 0.01833284 - Iteration 32 RMS(Cart)= 0.00002052 RMS(Int)= 0.01758128 - Iteration 33 RMS(Cart)= 0.00001912 RMS(Int)= 0.01687024 - Iteration 34 RMS(Cart)= 0.00001785 RMS(Int)= 0.01617913 - Iteration 35 RMS(Cart)= 0.00002253 RMS(Int)= 0.01491072 - Iteration 36 RMS(Cart)= 0.00000577 RMS(Int)= 0.01442497 - Iteration 37 RMS(Cart)= 0.00000637 RMS(Int)= 0.01394450 - Iteration 38 RMS(Cart)= 0.00000528 RMS(Int)= 0.01351432 - Iteration 39 RMS(Cart)= 0.00000451 RMS(Int)= 0.01312992 - Iteration 40 RMS(Cart)= 0.00000398 RMS(Int)= 0.01278289 - New curvilinear step failed, DQL= 7.01D+00 SP=-9.93D-01. - ITry= 6 IFail=1 DXMaxC= 1.22D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.24522618 RMS(Int)= 0.42802995 - Iteration 2 RMS(Cart)= 0.03753008 RMS(Int)= 0.39861259 - Iteration 3 RMS(Cart)= 0.00217058 RMS(Int)= 0.36733572 - Iteration 4 RMS(Cart)= 0.00103866 RMS(Int)= 0.33616131 - Iteration 5 RMS(Cart)= 0.00113379 RMS(Int)= 0.30515537 - Iteration 6 RMS(Cart)= 0.00117634 RMS(Int)= 0.27441375 - Iteration 7 RMS(Cart)= 0.00109772 RMS(Int)= 0.24400107 - Iteration 8 RMS(Cart)= 0.00096244 RMS(Int)= 0.21400459 - Iteration 9 RMS(Cart)= 0.00080603 RMS(Int)= 0.18453098 - Iteration 10 RMS(Cart)= 0.00066494 RMS(Int)= 0.15585072 - Iteration 11 RMS(Cart)= 0.00054357 RMS(Int)= 0.12836210 - Iteration 12 RMS(Cart)= 0.00044018 RMS(Int)= 0.10280883 - Iteration 13 RMS(Cart)= 0.00035116 RMS(Int)= 0.08076874 - Iteration 14 RMS(Cart)= 0.00025824 RMS(Int)= 0.06418146 - Iteration 15 RMS(Cart)= 0.00015904 RMS(Int)= 0.05379763 - Iteration 16 RMS(Cart)= 0.00009111 RMS(Int)= 0.04804511 - Iteration 17 RMS(Cart)= 0.00006020 RMS(Int)= 0.04437804 - Iteration 18 RMS(Cart)= 0.00004823 RMS(Int)= 0.04132114 - Iteration 19 RMS(Cart)= 0.00004282 RMS(Int)= 0.03850185 - Iteration 20 RMS(Cart)= 0.00003947 RMS(Int)= 0.03587011 - Iteration 21 RMS(Cart)= 0.00003674 RMS(Int)= 0.03333775 - Iteration 22 RMS(Cart)= 0.00003536 RMS(Int)= 0.03086924 - Iteration 23 RMS(Cart)= 0.00004677 RMS(Int)= 0.02858877 - Iteration 24 RMS(Cart)= 0.00004131 RMS(Int)= 0.02668166 - Iteration 25 RMS(Cart)= 0.00003668 RMS(Int)= 0.02505030 - Iteration 26 RMS(Cart)= 0.00003313 RMS(Int)= 0.02363012 - Iteration 27 RMS(Cart)= 0.00003042 RMS(Int)= 0.02237480 - Iteration 28 RMS(Cart)= 0.00002750 RMS(Int)= 0.02125571 - Iteration 29 RMS(Cart)= 0.00002518 RMS(Int)= 0.02024657 - Iteration 30 RMS(Cart)= 0.00002331 RMS(Int)= 0.01932585 - Iteration 31 RMS(Cart)= 0.00002157 RMS(Int)= 0.01847663 - Iteration 32 RMS(Cart)= 0.00002004 RMS(Int)= 0.01768178 - Iteration 33 RMS(Cart)= 0.00001866 RMS(Int)= 0.01692089 - Iteration 34 RMS(Cart)= 0.00002739 RMS(Int)= 0.01542723 - Iteration 35 RMS(Cart)= 0.00000370 RMS(Int)= 0.01490085 - Iteration 36 RMS(Cart)= 0.00000644 RMS(Int)= 0.01437544 - Iteration 37 RMS(Cart)= 0.00000524 RMS(Int)= 0.01390669 - Iteration 38 RMS(Cart)= 0.00000441 RMS(Int)= 0.01348829 - Iteration 39 RMS(Cart)= 0.00000382 RMS(Int)= 0.01311461 - New curvilinear step failed, DQL= 7.02D+00 SP=-9.95D-01. - ITry= 7 IFail=1 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.23548819 RMS(Int)= 0.42763836 - Iteration 2 RMS(Cart)= 0.03352739 RMS(Int)= 0.39764226 - Iteration 3 RMS(Cart)= 0.00192660 RMS(Int)= 0.36636845 - Iteration 4 RMS(Cart)= 0.00103720 RMS(Int)= 0.33519523 - Iteration 5 RMS(Cart)= 0.00114830 RMS(Int)= 0.30419846 - Iteration 6 RMS(Cart)= 0.00117410 RMS(Int)= 0.27346460 - Iteration 7 RMS(Cart)= 0.00108913 RMS(Int)= 0.24306529 - Iteration 8 RMS(Cart)= 0.00094950 RMS(Int)= 0.21308554 - Iteration 9 RMS(Cart)= 0.00079655 RMS(Int)= 0.18365726 - Iteration 10 RMS(Cart)= 0.00065357 RMS(Int)= 0.15501252 - Iteration 11 RMS(Cart)= 0.00053412 RMS(Int)= 0.12758742 - Iteration 12 RMS(Cart)= 0.00043524 RMS(Int)= 0.10222598 - Iteration 13 RMS(Cart)= 0.00034330 RMS(Int)= 0.08042190 - Iteration 14 RMS(Cart)= 0.00025041 RMS(Int)= 0.06403224 - Iteration 15 RMS(Cart)= 0.00015230 RMS(Int)= 0.05429405 - Iteration 16 RMS(Cart)= 0.00008883 RMS(Int)= 0.04867182 - Iteration 17 RMS(Cart)= 0.00005549 RMS(Int)= 0.04524466 - Iteration 18 RMS(Cart)= 0.00004975 RMS(Int)= 0.04209417 - Iteration 19 RMS(Cart)= 0.00004216 RMS(Int)= 0.03927807 - Iteration 20 RMS(Cart)= 0.00003932 RMS(Int)= 0.03664060 - Iteration 21 RMS(Cart)= 0.00003665 RMS(Int)= 0.03410991 - Iteration 22 RMS(Cart)= 0.00003537 RMS(Int)= 0.03163883 - Iteration 23 RMS(Cart)= 0.00003596 RMS(Int)= 0.02923934 - Iteration 24 RMS(Cart)= 0.00004151 RMS(Int)= 0.02722137 - Iteration 25 RMS(Cart)= 0.00003687 RMS(Int)= 0.02550255 - Iteration 26 RMS(Cart)= 0.00003321 RMS(Int)= 0.02401086 - Iteration 27 RMS(Cart)= 0.00003011 RMS(Int)= 0.02269724 - Iteration 28 RMS(Cart)= 0.00002749 RMS(Int)= 0.02152594 - Iteration 29 RMS(Cart)= 0.00002523 RMS(Int)= 0.02046961 - Iteration 30 RMS(Cart)= 0.00002325 RMS(Int)= 0.01950560 - Iteration 31 RMS(Cart)= 0.00002150 RMS(Int)= 0.01861400 - Iteration 32 RMS(Cart)= 0.00001994 RMS(Int)= 0.01777399 - Iteration 33 RMS(Cart)= 0.00001854 RMS(Int)= 0.01695727 - Iteration 34 RMS(Cart)= 0.00002214 RMS(Int)= 0.01557653 - Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.01501068 - Iteration 36 RMS(Cart)= 0.00000601 RMS(Int)= 0.01446308 - Iteration 37 RMS(Cart)= 0.00000485 RMS(Int)= 0.01397895 - Iteration 38 RMS(Cart)= 0.00000409 RMS(Int)= 0.01354711 - Iteration 39 RMS(Cart)= 0.00000358 RMS(Int)= 0.01315765 - New curvilinear step failed, DQL= 7.01D+00 SP=-9.94D-01. - ITry= 8 IFail=1 DXMaxC= 1.13D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.22570038 RMS(Int)= 0.42703461 - Iteration 2 RMS(Cart)= 0.03000307 RMS(Int)= 0.39676315 - Iteration 3 RMS(Cart)= 0.00178102 RMS(Int)= 0.36549223 - Iteration 4 RMS(Cart)= 0.00103842 RMS(Int)= 0.33432213 - Iteration 5 RMS(Cart)= 0.00114597 RMS(Int)= 0.30333191 - Iteration 6 RMS(Cart)= 0.00116805 RMS(Int)= 0.27260359 - Iteration 7 RMS(Cart)= 0.00107906 RMS(Int)= 0.24221550 - Iteration 8 RMS(Cart)= 0.00093892 RMS(Int)= 0.21225429 - Iteration 9 RMS(Cart)= 0.00078502 RMS(Int)= 0.18285202 - Iteration 10 RMS(Cart)= 0.00064507 RMS(Int)= 0.15426816 - Iteration 11 RMS(Cart)= 0.00052521 RMS(Int)= 0.12692368 - Iteration 12 RMS(Cart)= 0.00042830 RMS(Int)= 0.10170710 - Iteration 13 RMS(Cart)= 0.00033811 RMS(Int)= 0.08008421 - Iteration 14 RMS(Cart)= 0.00024254 RMS(Int)= 0.06411103 - Iteration 15 RMS(Cart)= 0.00014878 RMS(Int)= 0.05446584 - Iteration 16 RMS(Cart)= 0.00008540 RMS(Int)= 0.04907162 - Iteration 17 RMS(Cart)= 0.00006032 RMS(Int)= 0.04527419 - Iteration 18 RMS(Cart)= 0.00004726 RMS(Int)= 0.04221375 - Iteration 19 RMS(Cart)= 0.00004178 RMS(Int)= 0.03944211 - Iteration 20 RMS(Cart)= 0.00003919 RMS(Int)= 0.03683048 - Iteration 21 RMS(Cart)= 0.00003663 RMS(Int)= 0.03430975 - Iteration 22 RMS(Cart)= 0.00003513 RMS(Int)= 0.03183632 - Iteration 23 RMS(Cart)= 0.00003236 RMS(Int)= 0.02941608 - Iteration 24 RMS(Cart)= 0.00004050 RMS(Int)= 0.02736056 - Iteration 25 RMS(Cart)= 0.00003643 RMS(Int)= 0.02560868 - Iteration 26 RMS(Cart)= 0.00003240 RMS(Int)= 0.02408976 - Iteration 27 RMS(Cart)= 0.00002938 RMS(Int)= 0.02275159 - Iteration 28 RMS(Cart)= 0.00002683 RMS(Int)= 0.02155731 - Iteration 29 RMS(Cart)= 0.00002463 RMS(Int)= 0.02047834 - Iteration 30 RMS(Cart)= 0.00002269 RMS(Int)= 0.01949072 - Iteration 31 RMS(Cart)= 0.00002098 RMS(Int)= 0.01857203 - Iteration 32 RMS(Cart)= 0.00001945 RMS(Int)= 0.01769638 - Iteration 33 RMS(Cart)= 0.00002837 RMS(Int)= 0.01605472 - Iteration 34 RMS(Cart)= 0.00000404 RMS(Int)= 0.01545705 - Iteration 35 RMS(Cart)= 0.00000622 RMS(Int)= 0.01486822 - Iteration 36 RMS(Cart)= 0.00000495 RMS(Int)= 0.01434660 - Iteration 37 RMS(Cart)= 0.00000413 RMS(Int)= 0.01388014 - Iteration 38 RMS(Cart)= 0.00000355 RMS(Int)= 0.01346013 - Iteration 39 RMS(Cart)= 0.00000315 RMS(Int)= 0.01307824 - New curvilinear step failed, DQL= 7.01D+00 SP=-9.94D-01. - ITry= 9 IFail=1 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.21588886 RMS(Int)= 0.42633771 - Iteration 2 RMS(Cart)= 0.02680244 RMS(Int)= 0.39591068 - Iteration 3 RMS(Cart)= 0.00168981 RMS(Int)= 0.36464249 - Iteration 4 RMS(Cart)= 0.00103999 RMS(Int)= 0.33347640 - Iteration 5 RMS(Cart)= 0.00114405 RMS(Int)= 0.30249058 - Iteration 6 RMS(Cart)= 0.00116143 RMS(Int)= 0.27177078 - Iteration 7 RMS(Cart)= 0.00106768 RMS(Int)= 0.24139314 - Iteration 8 RMS(Cart)= 0.00092838 RMS(Int)= 0.21144976 - Iteration 9 RMS(Cart)= 0.00076942 RMS(Int)= 0.18207188 - Iteration 10 RMS(Cart)= 0.00063780 RMS(Int)= 0.15352927 - Iteration 11 RMS(Cart)= 0.00051884 RMS(Int)= 0.12627456 - Iteration 12 RMS(Cart)= 0.00042185 RMS(Int)= 0.10120781 - Iteration 13 RMS(Cart)= 0.00033032 RMS(Int)= 0.07981420 - Iteration 14 RMS(Cart)= 0.00023546 RMS(Int)= 0.06441093 - Iteration 15 RMS(Cart)= 0.00014319 RMS(Int)= 0.05504336 - Iteration 16 RMS(Cart)= 0.00009644 RMS(Int)= 0.04839541 - Iteration 17 RMS(Cart)= 0.00005466 RMS(Int)= 0.04496153 - Iteration 18 RMS(Cart)= 0.00004611 RMS(Int)= 0.04200677 - Iteration 19 RMS(Cart)= 0.00004152 RMS(Int)= 0.03929416 - Iteration 20 RMS(Cart)= 0.00003890 RMS(Int)= 0.03671307 - Iteration 21 RMS(Cart)= 0.00003652 RMS(Int)= 0.03420766 - Iteration 22 RMS(Cart)= 0.00003457 RMS(Int)= 0.03174670 - Iteration 23 RMS(Cart)= 0.00003198 RMS(Int)= 0.02932748 - Iteration 24 RMS(Cart)= 0.00003856 RMS(Int)= 0.02727646 - Iteration 25 RMS(Cart)= 0.00003470 RMS(Int)= 0.02552573 - Iteration 26 RMS(Cart)= 0.00003129 RMS(Int)= 0.02400326 - Iteration 27 RMS(Cart)= 0.00002841 RMS(Int)= 0.02265927 - Iteration 28 RMS(Cart)= 0.00002596 RMS(Int)= 0.02145686 - Iteration 29 RMS(Cart)= 0.00002384 RMS(Int)= 0.02036676 - Iteration 30 RMS(Cart)= 0.00002197 RMS(Int)= 0.01936352 - Iteration 31 RMS(Cart)= 0.00002032 RMS(Int)= 0.01842113 - Iteration 32 RMS(Cart)= 0.00001883 RMS(Int)= 0.01750409 - Iteration 33 RMS(Cart)= 0.00002189 RMS(Int)= 0.01604677 - Iteration 34 RMS(Cart)= 0.00001129 RMS(Int)= 0.01541805 - Iteration 35 RMS(Cart)= 0.00000549 RMS(Int)= 0.01481987 - Iteration 36 RMS(Cart)= 0.00000433 RMS(Int)= 0.01429263 - Iteration 37 RMS(Cart)= 0.00000359 RMS(Int)= 0.01382316 - Iteration 38 RMS(Cart)= 0.00000309 RMS(Int)= 0.01340095 - New curvilinear step failed, DQL= 7.02D+00 SP=-9.95D-01. - ITry=10 IFail=1 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 1.59D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.06854318 RMS(Int)= 0.47999711 XScale= 7.15569306 - RedQX1 iteration 1 Try 2 RMS(Cart)= 0.06858547 RMS(Int)= 0.43955814 XScale= 4.60798161 - RedQX1 iteration 1 Try 3 RMS(Cart)= 0.06884134 RMS(Int)= 0.40920999 XScale= 3.56337329 - RedQX1 iteration 1 Try 4 RMS(Cart)= 0.06973781 RMS(Int)= 0.37881272 XScale= 2.88036497 - RedQX1 iteration 1 Try 5 RMS(Cart)= 0.07342770 RMS(Int)= 0.33703994 XScale= 2.30913348 - RedQX1 iteration 1 Try 6 RMS(Cart)= 0.01892865 RMS(Int)= 0.30078030 XScale= 2.04514507 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00154049 RMS(Int)= 0.29462188 XScale= 2.00540156 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00174157 RMS(Int)= 0.28758589 XScale= 1.96143794 - RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00210271 RMS(Int)= 0.27917786 XScale= 1.91085087 - RedQX1 iteration 2 Try 4 RMS(Cart)= 0.00287882 RMS(Int)= 0.26826872 XScale= 1.84823952 - RedQX1 iteration 2 Try 5 RMS(Cart)= 0.00535618 RMS(Int)= 0.25102895 XScale= 1.75579936 - RedQX1 iteration 2 Try 6 RMS(Cart)= 0.00517896 RMS(Int)= 0.23748432 XScale= 1.68805126 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00103572 RMS(Int)= 0.23508156 XScale= 1.67649782 - RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00129163 RMS(Int)= 0.23224120 XScale= 1.66301043 - RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00171732 RMS(Int)= 0.22871023 XScale= 1.64649184 - RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00256676 RMS(Int)= 0.22389870 XScale= 1.62440317 - RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00510805 RMS(Int)= 0.21572127 XScale= 1.58787673 - RedQX1 iteration 3 Try 6 RMS(Cart)= 0.00506615 RMS(Int)= 0.20893508 XScale= 1.55843772 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00100422 RMS(Int)= 0.20770566 XScale= 1.55318093 - RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00125237 RMS(Int)= 0.20623147 XScale= 1.54690289 - RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00166493 RMS(Int)= 0.20436706 XScale= 1.53899960 - RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00248757 RMS(Int)= 0.20176885 XScale= 1.52804540 - RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00494607 RMS(Int)= 0.19719381 XScale= 1.50887950 - RedQX1 iteration 4 Try 6 RMS(Cart)= 0.00489068 RMS(Int)= 0.19327953 XScale= 1.49255241 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00096791 RMS(Int)= 0.19256293 XScale= 1.48956601 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00120722 RMS(Int)= 0.19169766 XScale= 1.48595728 - RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00160508 RMS(Int)= 0.19059401 XScale= 1.48134774 - RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00239840 RMS(Int)= 0.18903858 XScale= 1.47483227 - RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00476907 RMS(Int)= 0.18624966 XScale= 1.46305707 - RedQX1 iteration 5 Try 6 RMS(Cart)= 0.00471437 RMS(Int)= 0.18382702 XScale= 1.45268156 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00093319 RMS(Int)= 0.18338168 XScale= 1.45075450 - RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00116414 RMS(Int)= 0.18284220 XScale= 1.44840868 - RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00154817 RMS(Int)= 0.18215137 XScale= 1.44538451 - RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00231410 RMS(Int)= 0.18117276 XScale= 1.44105547 - RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00460353 RMS(Int)= 0.17940412 XScale= 1.43306170 - RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00455437 RMS(Int)= 0.17786104 XScale= 1.42585146 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00090234 RMS(Int)= 0.17757780 XScale= 1.42449753 - RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00112591 RMS(Int)= 0.17723445 XScale= 1.42284088 - RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00149776 RMS(Int)= 0.17679451 XScale= 1.42069119 - RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00223961 RMS(Int)= 0.17617104 XScale= 1.41758599 - RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00445797 RMS(Int)= 0.17504466 XScale= 1.41176178 - RedQX1 iteration 7 Try 6 RMS(Cart)= 0.00441556 RMS(Int)= 0.17406821 XScale= 1.40641534 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00087585 RMS(Int)= 0.17389048 XScale= 1.40540284 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00109309 RMS(Int)= 0.17367548 XScale= 1.40415911 - RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00145453 RMS(Int)= 0.17340084 XScale= 1.40253723 - RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00217583 RMS(Int)= 0.17301356 XScale= 1.40017814 - RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00433363 RMS(Int)= 0.17232128 XScale= 1.39569948 - RedQX1 iteration 8 Try 6 RMS(Cart)= 0.00429785 RMS(Int)= 0.17173468 XScale= 1.39153050 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00085351 RMS(Int)= 0.17163014 XScale= 1.39073551 - RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00106544 RMS(Int)= 0.17150455 XScale= 1.38975595 - RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00141811 RMS(Int)= 0.17134564 XScale= 1.38847347 - RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00212214 RMS(Int)= 0.17112491 XScale= 1.38659767 - RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00422914 RMS(Int)= 0.17074254 XScale= 1.38300152 - RedQX1 iteration 9 Try 6 RMS(Cart)= 0.00419943 RMS(Int)= 0.17043819 XScale= 1.37961541 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00083491 RMS(Int)= 0.17038702 XScale= 1.37896596 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00104241 RMS(Int)= 0.17032682 XScale= 1.37816369 - RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00138780 RMS(Int)= 0.17025289 XScale= 1.37710989 - RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00207748 RMS(Int)= 0.17015513 XScale= 1.37556146 - RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00414237 RMS(Int)= 0.17000383 XScale= 1.37256875 - RedQX1 iteration 10 Try 6 RMS(Cart)= 0.00411805 RMS(Int)= 0.16991233 XScale= 1.36972353 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00081959 RMS(Int)= 0.16990164 XScale= 1.36917512 - RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00102346 RMS(Int)= 0.16989117 XScale= 1.36849620 - RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00136286 RMS(Int)= 0.16988207 XScale= 1.36760198 - RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00204078 RMS(Int)= 0.16987854 XScale= 1.36628296 - RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00407117 RMS(Int)= 0.16990570 XScale= 1.36371617 - RedQX1 iteration 11 Try 6 RMS(Cart)= 0.00405163 RMS(Int)= 0.16998012 XScale= 1.36125576 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00080715 RMS(Int)= 0.17000115 XScale= 1.36077947 - RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00100807 RMS(Int)= 0.17002971 XScale= 1.36018879 - RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00134264 RMS(Int)= 0.17007163 XScale= 1.35940897 - RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00201105 RMS(Int)= 0.17014254 XScale= 1.35825493 - RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00401363 RMS(Int)= 0.17031154 XScale= 1.35599615 - RedQX1 iteration 12 Try 6 RMS(Cart)= 0.00399833 RMS(Int)= 0.17051889 XScale= 1.35381568 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00079723 RMS(Int)= 0.17056543 XScale= 1.35339201 - RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00099583 RMS(Int)= 0.17062543 XScale= 1.35286577 - RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00132657 RMS(Int)= 0.17070856 XScale= 1.35216965 - RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00198747 RMS(Int)= 0.17083975 XScale= 1.35113660 - RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00396817 RMS(Int)= 0.17112422 XScale= 1.34910469 - RedQX1 iteration 13 Try 6 RMS(Cart)= 0.00395668 RMS(Int)= 0.17144047 XScale= 1.34713134 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00078958 RMS(Int)= 0.17150799 XScale= 1.34674666 - RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00098638 RMS(Int)= 0.17159389 XScale= 1.34626821 - RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00131419 RMS(Int)= 0.17171100 XScale= 1.34563427 - RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00196938 RMS(Int)= 0.17189203 XScale= 1.34469125 - RedQX1 iteration 14 Try 5 RMS(Cart)= 0.00393350 RMS(Int)= 0.17227239 XScale= 1.34282868 - RedQX1 iteration 14 Try 6 RMS(Cart)= 0.00392547 RMS(Int)= 0.17267958 XScale= 1.34101039 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00078394 RMS(Int)= 0.17276467 XScale= 1.34065491 - RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00097945 RMS(Int)= 0.17287229 XScale= 1.34021230 - RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00130515 RMS(Int)= 0.17301792 XScale= 1.33962500 - RedQX1 iteration 15 Try 4 RMS(Cart)= 0.00195625 RMS(Int)= 0.17324090 XScale= 1.33874961 - RedQX1 iteration 15 Try 5 RMS(Cart)= 0.00390862 RMS(Int)= 0.17370224 XScale= 1.33701456 - RedQX1 iteration 15 Try 6 RMS(Cart)= 0.00390378 RMS(Int)= 0.17418659 XScale= 1.33531319 - RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00078017 RMS(Int)= 0.17428662 XScale= 1.33497973 - RedQX1 iteration 16 Try 2 RMS(Cart)= 0.00097484 RMS(Int)= 0.17441272 XScale= 1.33456414 - RedQX1 iteration 16 Try 3 RMS(Cart)= 0.00129918 RMS(Int)= 0.17458269 XScale= 1.33401202 - RedQX1 iteration 16 Try 4 RMS(Cart)= 0.00194767 RMS(Int)= 0.17484148 XScale= 1.33318769 - RedQX1 iteration 16 Try 5 RMS(Cart)= 0.00389275 RMS(Int)= 0.17537221 XScale= 1.33154903 - RedQX1 iteration 16 Try 6 RMS(Cart)= 0.00389088 RMS(Int)= 0.17592293 XScale= 1.32993605 - RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00077812 RMS(Int)= 0.17603584 XScale= 1.32961919 - RedQX1 iteration 17 Try 2 RMS(Cart)= 0.00097237 RMS(Int)= 0.17617790 XScale= 1.32922399 - RedQX1 iteration 17 Try 3 RMS(Cart)= 0.00129606 RMS(Int)= 0.17636888 XScale= 1.32869843 - RedQX1 iteration 17 Try 4 RMS(Cart)= 0.00194335 RMS(Int)= 0.17665866 XScale= 1.32791264 - RedQX1 iteration 17 Try 5 RMS(Cart)= 0.00388530 RMS(Int)= 0.17724959 XScale= 1.32634674 - RedQX1 iteration 17 Try 6 RMS(Cart)= 0.00388625 RMS(Int)= 0.17785811 XScale= 1.32480035 - RedQX1 iteration 18 Try 1 RMS(Cart)= 0.00077770 RMS(Int)= 0.17798227 XScale= 1.32449596 - RedQX1 iteration 18 Try 2 RMS(Cart)= 0.00097193 RMS(Int)= 0.17813826 XScale= 1.32411607 - RedQX1 iteration 18 Try 3 RMS(Cart)= 0.00129563 RMS(Int)= 0.17834761 XScale= 1.32361043 - RedQX1 iteration 18 Try 4 RMS(Cart)= 0.00194306 RMS(Int)= 0.17866452 XScale= 1.32285352 - RedQX1 iteration 18 Try 5 RMS(Cart)= 0.00388585 RMS(Int)= 0.17930828 XScale= 1.32134210 - RedQX1 iteration 18 Try 6 RMS(Cart)= 0.00388954 RMS(Int)= 0.17996768 XScale= 1.31984536 - RedQX1 iteration 19 Try 1 RMS(Cart)= 0.00077885 RMS(Int)= 0.18010177 XScale= 1.31955022 - RedQX1 iteration 19 Try 2 RMS(Cart)= 0.00097346 RMS(Int)= 0.18027006 XScale= 1.31918165 - RedQX1 iteration 19 Try 3 RMS(Cart)= 0.00129781 RMS(Int)= 0.18049564 XScale= 1.31869074 - RedQX1 iteration 19 Try 4 RMS(Cart)= 0.00194666 RMS(Int)= 0.18083655 XScale= 1.31795516 - RedQX1 iteration 19 Try 5 RMS(Cart)= 0.00389416 RMS(Int)= 0.18152717 XScale= 1.31648383 - RedQX1 iteration 19 Try 6 RMS(Cart)= 0.00390051 RMS(Int)= 0.18223186 XScale= 1.31502330 - RedQX1 iteration 20 Try 1 RMS(Cart)= 0.00078153 RMS(Int)= 0.18237479 XScale= 1.31473484 - RedQX1 iteration 20 Try 2 RMS(Cart)= 0.00097689 RMS(Int)= 0.18255406 XScale= 1.31437443 - RedQX1 iteration 20 Try 3 RMS(Cart)= 0.00130254 RMS(Int)= 0.18279414 XScale= 1.31389412 - RedQX1 iteration 20 Try 4 RMS(Cart)= 0.00195408 RMS(Int)= 0.18315651 XScale= 1.31317382 - RedQX1 iteration 20 Try 5 RMS(Cart)= 0.00391007 RMS(Int)= 0.18388911 XScale= 1.31173104 - RedQX1 iteration 20 Try 6 RMS(Cart)= 0.00391908 RMS(Int)= 0.18463452 XScale= 1.31029591 - Old curvilinear step not converged, using linear step: - SCX= 1.39D+00 DXMaxT= 1.59D+00 SCLim= 7.96D-01 Fact= 5.73D-01 - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83613 0.00144 0.00548 0.00473 0.00927 1.84540 - R2 1.82793 0.00220 0.00894 0.00380 0.00561 1.83353 - R3 3.69498 -0.00109 0.11185 0.01548 0.08472 3.77971 - R4 4.02037 -0.00459 -0.03278 -0.06913 -0.05097 3.96940 - R5 4.50310 -0.00155 0.16309 0.03106 0.11070 4.61380 - R6 4.06808 0.00232 0.27402 0.08916 0.20879 4.27687 - R7 1.83809 -0.00001 -0.00908 0.00197 -0.00231 1.83577 - R8 1.83887 -0.00064 -0.00246 0.00505 0.00166 1.84053 - R9 3.55613 0.00086 0.11422 0.03273 0.08497 3.64110 - R10 3.68015 0.00368 0.23814 0.08035 0.19205 3.87220 - R11 3.98704 0.00136 0.16708 0.05062 0.12588 4.11292 - R12 4.36524 -0.00063 0.12100 0.01558 0.08224 4.44747 - R13 1.83238 0.00017 -0.00047 0.00137 0.00667 1.83906 - R14 1.83178 0.00031 -0.00356 0.00607 0.00332 1.83510 - R15 5.65202 0.00280 0.26018 0.08393 0.19728 5.84929 - R16 4.55781 0.00160 0.16342 0.06025 0.13117 4.68897 - R17 1.83491 0.00054 -0.00819 0.00595 0.00586 1.84077 - R18 1.83819 -0.00035 -0.00488 -0.00016 0.00604 1.84423 - R19 4.03935 -0.00147 0.08533 0.00139 0.07493 4.11428 - R20 3.90900 -0.00144 -0.03993 -0.04686 0.03702 3.94602 - R21 4.31569 0.00106 0.23424 0.08469 0.26466 4.58035 - R22 1.83751 0.00008 -0.00076 0.00038 0.00384 1.84135 - R23 1.83358 -0.00020 -0.00212 -0.00017 0.00314 1.83671 - R24 3.88743 0.00092 0.10974 0.04057 0.09103 3.97846 - R25 1.84638 -0.00065 -0.02830 0.01260 0.01404 1.86042 - R26 1.83855 0.00022 -0.00321 -0.00094 0.00125 1.83980 - R27 4.58077 -0.00080 0.05730 -0.01308 0.02681 4.60758 - R28 1.83843 -0.00178 0.00320 -0.00633 0.00112 1.83955 - R29 1.83864 -0.00027 0.00257 -0.00284 0.00388 1.84252 - R30 3.84971 -0.00114 -0.00384 -0.03148 -0.01910 3.83061 - R31 3.97482 0.00123 0.17668 0.06432 0.13833 4.11315 - R32 1.85010 -0.00014 -0.01538 0.00737 -0.00297 1.84713 - R33 1.83310 -0.00021 -0.00291 0.00017 0.00458 1.83768 - R34 1.83726 0.00019 -0.02235 0.01311 0.00365 1.84091 - R35 1.83042 0.00301 0.00709 -0.00013 0.01681 1.84724 - R36 4.92938 0.01011 0.28420 0.08994 0.23346 5.16284 - R37 4.70377 0.00081 0.22903 0.06025 0.19958 4.90335 - R38 1.84648 0.00033 -0.00699 0.00552 0.00336 1.84984 - R39 1.83213 0.00134 -0.01500 0.01296 0.00998 1.84211 - R40 1.84522 0.00031 -0.02793 0.01505 -0.00245 1.84278 - R41 1.83126 0.00093 -0.02830 0.01656 -0.00520 1.82605 - R42 1.83982 0.00033 -0.02502 0.01178 0.03298 1.87281 - R43 1.83314 0.00038 -0.03110 0.01363 0.02790 1.86104 - A1 1.83703 -0.00039 -0.01869 0.00843 -0.00685 1.83017 - A2 2.31509 -0.00117 -0.01830 0.00884 -0.00317 2.31192 - A3 2.06713 0.00157 0.04370 -0.00597 0.01965 2.08678 - A4 2.84631 -0.00231 -0.03553 -0.01172 -0.02856 2.81775 - A5 2.86690 -0.00156 0.04352 -0.00434 0.02044 2.88733 - A6 2.37752 0.00034 0.01969 0.00294 0.01168 2.38920 - A7 1.44080 0.00035 -0.05020 -0.01289 -0.03481 1.40598 - A8 3.03386 -0.00036 0.03325 0.00590 0.02186 3.05571 - A9 1.80372 -0.00000 0.01580 0.00661 0.01212 1.81584 - A10 2.01096 -0.00125 -0.00936 -0.01069 -0.01104 1.99991 - A11 2.63272 -0.00170 -0.03258 -0.03128 -0.03471 2.59801 - A12 2.84722 0.00019 0.03069 0.00978 0.02234 2.86956 - A13 2.25907 0.00023 0.02433 0.00947 0.01743 2.27650 - A14 0.94760 -0.00019 -0.02098 -0.00900 -0.01604 0.93156 - A15 1.82870 0.00019 -0.00102 -0.00136 0.00576 1.83446 - A16 1.30711 -0.00036 -0.00885 -0.00039 -0.00275 1.30436 - A17 3.13351 -0.00023 -0.01373 -0.00192 -0.01457 3.11894 - A18 1.82370 -0.00010 0.00181 -0.00447 -0.00626 1.81744 - A19 1.70085 -0.00169 -0.04686 -0.02976 -0.03116 1.66969 - A20 1.81601 -0.00044 0.01250 0.00639 0.01157 1.82758 - A21 2.26894 -0.00010 -0.00145 -0.00719 -0.00658 2.26236 - A22 2.53998 -0.00201 -0.07624 -0.04478 -0.07576 2.46422 - A23 1.70725 0.00139 0.02148 0.01118 0.01615 1.72340 - A24 1.34958 0.00114 -0.01955 0.00040 -0.02649 1.32309 - A25 1.82998 0.00014 -0.00122 0.00322 0.00132 1.83130 - A26 2.08996 -0.00089 -0.02874 -0.01915 -0.02786 2.06211 - A27 1.61480 -0.00028 -0.01664 -0.00954 -0.01483 1.59998 - A28 2.48036 0.00113 0.01576 0.01165 0.01327 2.49363 - A29 2.25900 -0.00169 -0.06105 -0.03303 -0.05452 2.20448 - A30 2.23834 0.00121 0.03739 0.02319 0.03179 2.27014 - A31 1.78307 0.00049 0.03028 0.01187 0.02520 1.80827 - A32 2.60163 -0.00121 0.05209 0.00208 0.03232 2.63395 - A33 1.29765 -0.00078 -0.02508 -0.02317 -0.02801 1.26964 - A34 2.13213 0.00006 0.04405 0.00807 0.02894 2.16106 - A35 1.97203 0.00064 0.00796 0.00905 0.00937 1.98139 - A36 1.05816 -0.00041 -0.00323 0.00149 0.00377 1.06192 - A37 2.26260 -0.00118 -0.07275 -0.02479 -0.05846 2.20414 - A38 1.69083 -0.00054 0.04977 0.01039 0.03537 1.72620 - A39 2.11807 0.00017 0.02090 -0.00455 0.00196 2.12003 - A40 1.22650 -0.00066 -0.04859 -0.01560 -0.03753 1.18897 - A41 1.79095 -0.00159 -0.07262 -0.04791 -0.06860 1.72236 - A42 3.08029 0.00036 -0.03623 -0.00374 -0.02385 3.05644 - A43 1.81879 0.00007 0.00832 -0.00070 0.00138 1.82017 - A44 1.87006 0.00093 0.02062 0.01484 0.01975 1.88981 - A45 1.92107 0.00111 0.05030 0.01776 0.03989 1.96096 - A46 1.83192 0.00045 -0.00456 0.00210 -0.00570 1.82622 - A47 2.06590 -0.00033 -0.01551 -0.02233 -0.02289 2.04301 - A48 1.80864 -0.00031 0.02644 0.01046 0.02244 1.83109 - A49 1.91191 -0.00054 -0.02731 -0.01245 -0.02730 1.88461 - A50 1.55649 -0.00004 0.00358 -0.00306 -0.00384 1.55265 - A51 2.55704 0.00087 0.00694 0.00342 0.00833 2.56537 - A52 2.82445 0.00071 -0.00060 -0.00334 0.00033 2.82477 - A53 2.57829 0.00118 0.03573 0.01892 0.02996 2.60825 - A54 1.81988 0.00286 0.00108 0.00641 -0.00521 1.81467 - A55 2.05045 -0.00556 -0.09210 -0.03041 -0.06277 1.98768 - A56 2.73227 0.00030 0.04975 0.01023 0.03495 2.76722 - A57 1.83904 0.00148 -0.00774 0.02231 0.00941 1.84845 - A58 2.64108 0.00058 0.05734 0.02917 0.04917 2.69026 - A59 2.30891 0.00043 0.08798 0.02094 0.06299 2.37190 - A60 1.82832 0.00123 -0.00485 0.01885 0.00460 1.83292 - A61 1.50121 -0.00055 0.04839 0.02274 0.03914 1.54035 - A62 2.88153 -0.00165 0.00178 -0.00954 -0.00042 2.88111 - A63 1.63723 -0.00032 0.00620 0.00353 0.00075 1.63798 - A64 2.60864 -0.00054 0.01127 -0.00031 0.01565 2.62428 - A65 1.40388 -0.00100 -0.04932 -0.03361 -0.04161 1.36227 - A66 3.81468 -0.00126 0.00644 -0.00409 0.00108 3.81575 - A67 2.91383 0.00192 0.04829 0.05086 0.05700 2.97082 - A68 2.99642 0.00052 0.06632 -0.00761 0.03402 3.03043 - A69 3.21221 -0.00054 0.00271 -0.02201 -0.01165 3.20056 - D1 3.06170 -0.00071 0.00308 -0.01238 -0.00931 3.05239 - D2 0.31719 -0.00116 -0.02717 -0.04446 -0.04328 0.27391 - D3 0.95536 0.00070 0.05787 0.03067 0.04876 1.00413 - D4 2.71349 0.00029 0.14397 0.02316 0.09414 2.80763 - D5 -2.51566 0.00041 0.06837 0.06071 0.07219 -2.44347 - D6 -0.75754 -0.00000 0.15448 0.05320 0.11757 -0.63996 - D7 -0.08932 -0.00031 0.00881 -0.16074 -0.08802 -0.17735 - D8 3.12317 -0.00053 0.01493 -0.09013 -0.04565 3.07752 - D9 -2.79272 -0.00037 -0.01129 -0.19918 -0.12049 -2.91321 - D10 0.41978 -0.00059 -0.00516 -0.12856 -0.07811 0.34167 - D11 -2.90702 0.00019 0.01895 0.00090 0.01550 -2.89153 - D12 3.12725 -0.00031 -0.11614 -0.05604 -0.08678 3.04047 - D13 -1.15064 -0.00134 -0.09177 -0.05977 -0.08239 -1.23302 - D14 0.29320 -0.00011 0.05621 0.00848 0.04374 0.33694 - D15 -0.95444 0.00055 -0.02574 0.00554 -0.01039 -0.96484 - D16 2.48459 0.00068 0.04921 0.02589 0.05383 2.53842 - D17 0.52621 0.00066 -0.08485 -0.03729 -0.06728 0.45893 - D18 -1.36894 -0.00085 -0.11301 -0.05268 -0.08886 -1.45780 - D19 1.74026 -0.00098 -0.11258 -0.05312 -0.08776 1.65250 - D20 1.13460 0.00027 0.00408 0.00450 -0.00398 1.13063 - D21 2.81382 0.00056 0.04449 0.01555 0.02560 2.83942 - D22 -1.70370 0.00042 0.08002 0.02523 0.06077 -1.64293 - D23 -0.02448 0.00071 0.12043 0.03628 0.09035 0.06587 - D24 1.58307 -0.00010 0.01371 0.03285 0.02675 1.60982 - D25 -3.02090 0.00020 0.05411 0.04389 0.05633 -2.96457 - D26 -1.88787 0.00020 0.14428 0.01330 0.08990 -1.79796 - D27 -2.48106 -0.00005 0.03407 -0.02509 0.01300 -2.46805 - D28 1.81550 0.00089 0.08354 0.04055 0.06486 1.88037 - D29 -1.09833 -0.00001 0.06818 0.02545 0.05124 -1.04709 - D30 1.68090 0.00032 0.02037 0.00100 0.01161 1.69251 - D31 -3.00062 -0.00024 0.04211 0.01813 0.03283 -2.96779 - D32 -0.22140 0.00009 -0.00570 -0.00632 -0.00680 -0.22819 - D33 0.90052 0.00046 0.11699 0.06708 0.10002 1.00054 - D34 -2.14659 0.00030 0.02610 0.03201 0.03617 -2.11043 - D35 -2.60421 0.00065 0.15108 0.07734 0.12514 -2.47907 - D36 0.63186 0.00049 0.06019 0.04227 0.06129 0.69315 - D37 3.10608 0.00017 -0.01793 -0.01000 -0.00316 3.10291 - D38 -0.04136 0.00000 -0.02806 -0.01099 -0.02062 -0.06198 - D39 2.34678 -0.00091 -0.18031 -0.07374 -0.14494 2.20184 - D40 1.57451 -0.00036 -3.54596 -0.00710 -0.81759 0.75692 - D41 -2.83304 0.00082 0.19551 0.08211 0.16063 -2.67241 - D42 0.10562 0.00016 0.07495 0.03064 0.06012 0.16574 - D43 1.86449 0.00065 0.09681 0.04285 0.08127 1.94576 - D44 -0.64730 0.00002 0.11916 -0.01824 0.06100 -0.58629 - D45 -2.05927 0.00031 3.56378 0.01572 0.83788 -1.22139 - D46 0.87939 -0.00035 3.44322 -0.03575 0.73736 1.61675 - D47 2.63827 0.00013 3.46507 -0.02354 0.75851 -2.88641 - D48 0.12648 -0.00049 3.48742 -0.08463 0.73824 0.86472 - D49 0.13102 0.00023 0.09379 0.03825 0.07589 0.20691 - D50 2.81300 -0.00141 -0.13150 -0.05237 -0.11253 2.70047 - D51 -1.44923 -0.00070 -0.09338 -0.03614 -0.08362 -1.53286 - D52 0.08822 0.00071 0.06481 0.04040 0.05494 0.14317 - D53 -2.39291 0.00080 0.16953 0.06880 0.11359 -2.27931 - D54 -2.82128 0.00115 0.19533 0.09050 0.13536 -2.68592 - D55 0.16877 -0.00046 -0.06073 -0.02969 -0.05140 0.11737 - D56 -0.25961 -0.00012 -0.03493 -0.00798 -0.02963 -0.28924 - D57 -1.80419 -0.00031 -0.07242 -0.03224 -0.05684 -1.86103 - D58 1.95209 0.00011 0.02859 0.02417 0.03339 1.98548 - D59 0.45523 -0.00029 0.02269 0.01576 0.02227 0.47750 - D60 2.33381 0.00001 0.01418 0.01250 0.01395 2.34776 - D61 3.07184 -0.00092 -0.06889 -0.03661 -0.06116 3.01068 - D62 -1.33276 -0.00061 -0.07740 -0.03987 -0.06948 -1.40224 - D63 2.63668 0.00002 -0.01672 -0.01079 0.00147 2.63815 - D64 -0.58078 0.00021 0.05881 0.01853 0.05322 -0.52756 - D65 -0.53617 -0.00051 -0.05235 -0.03567 -0.05234 -0.58850 - D66 -2.60950 -0.00026 -0.09129 -0.03603 -0.07389 -2.68339 - D67 2.68003 -0.00052 -0.11726 -0.06111 -0.10155 2.57848 - D68 0.60671 -0.00028 -0.15621 -0.06147 -0.12311 0.48359 - D69 -2.10095 0.00172 0.18564 0.09915 0.16461 -1.93634 - D70 -1.68218 0.00143 0.17479 0.09562 0.14448 -1.53770 - D71 0.93211 0.00111 0.19168 0.09980 0.16884 1.10095 - D72 -0.60962 0.00116 0.17595 0.07886 0.14617 -0.46345 - D73 -0.19085 0.00088 0.16509 0.07533 0.12604 -0.06481 - D74 2.42344 0.00055 0.18198 0.07951 0.15040 2.57384 - D75 0.18651 0.00039 0.09667 0.04164 0.07562 0.26213 - D76 -0.04358 -0.00007 -0.03033 -0.01234 -0.02397 -0.06755 - D77 -1.76345 0.00181 0.05966 0.04240 0.05943 -1.70402 - D78 3.05416 0.00017 -0.05509 -0.01750 -0.04134 3.01282 - D79 -0.55363 -0.00075 -0.00221 -0.07345 -0.04236 -0.59598 - D80 -2.70972 -0.00009 0.09338 0.03058 0.07150 -2.63822 - D81 2.83442 -0.00028 0.14638 -0.01604 0.07954 2.91397 - D82 1.07808 0.00102 0.18509 0.04483 0.13021 1.20829 - D83 1.14780 -0.00186 -0.09792 -0.04454 -0.09167 1.05614 - D84 -2.13853 -0.00161 -0.02830 -0.02595 -0.03582 -2.17435 - D85 -0.34551 0.00031 -0.06013 -0.00192 -0.04090 -0.38641 - D86 2.01763 0.00092 0.06661 0.02102 0.04695 2.06459 - D87 0.52028 -0.00075 -0.04580 -0.08263 -0.07372 0.44656 - D88 -2.68874 -0.00011 -0.06192 -0.00845 -0.04537 -2.73411 - D89 -2.12311 -0.00023 0.01214 -0.01207 0.00020 -2.12292 - D90 2.16017 0.00111 0.09580 0.04497 0.08931 2.24948 - D91 -3.13965 -0.00076 0.03976 0.01235 0.02548 -3.11417 - D92 1.72647 0.00140 0.11638 0.06363 0.10705 1.83352 - Item Value Threshold Converged? - Maximum Force 0.010108 0.000450 NO - RMS Force 0.001292 0.000300 NO - Maximum Displacement 0.882081 0.001800 NO - RMS Displacement 0.196486 0.001200 NO - Predicted change in Energy=-6.378818D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:02:07 2024, MaxMem= 13421772800 cpu: 29.8 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.109715 3.228596 0.012162 - 2 1 0 -0.163885 3.304849 -0.218560 - 3 1 0 -1.318006 2.287550 -0.099447 - 4 8 0 -1.386066 -0.149443 0.032662 - 5 1 0 -0.450450 -0.028457 -0.199070 - 6 1 0 -1.495973 -1.116275 0.074658 - 7 8 0 1.155390 1.186921 -1.415132 - 8 1 0 2.117273 1.231873 -1.274226 - 9 1 0 0.975852 0.259863 -1.641731 - 10 8 0 2.424227 -4.247138 1.252557 - 11 1 0 3.341059 -4.037756 1.506403 - 12 1 0 1.975270 -4.454403 2.093929 - 13 8 0 -2.817461 -3.439716 -0.662101 - 14 1 0 -1.912342 -3.201081 -0.391411 - 15 1 0 -3.192793 -3.906557 0.103319 - 16 8 0 0.084043 -2.843975 -0.165289 - 17 1 0 0.900460 -2.965940 0.371196 - 18 1 0 0.117468 -3.578489 -0.803434 - 19 8 0 1.726903 4.124586 -0.624906 - 20 1 0 2.547266 3.627066 -0.789464 - 21 1 0 1.527002 4.548565 -1.479860 - 22 8 0 -3.802659 1.241576 0.807487 - 23 1 0 -2.928786 0.857996 0.596203 - 24 1 0 -4.162052 1.522040 -0.051494 - 25 8 0 -1.804543 7.026658 -0.155282 - 26 1 0 -0.917897 6.751620 0.140043 - 27 1 0 -1.685871 7.935541 -0.494965 - 28 8 0 -3.502585 4.915125 0.194294 - 29 1 0 -2.594826 4.566566 0.081549 - 30 1 0 -3.929956 4.271038 0.788219 - 31 8 0 2.042438 6.923230 0.203047 - 32 1 0 2.227296 5.988817 -0.005824 - 33 1 0 2.889570 7.382839 0.133234 - 34 8 0 0.638551 -5.943740 -0.557059 - 35 1 0 1.329506 -5.527769 0.018895 - 36 1 0 1.118833 -6.224197 -1.369800 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.976546 0.000000 - 3 H 0.970263 1.543075 0.000000 - 4 O 3.389387 3.672734 2.441520 0.000000 - 5 H 3.329811 3.345658 2.475170 0.971450 0.000000 - 6 H 4.362454 4.626745 3.412918 0.973964 1.533426 - 7 O 3.366943 2.767290 3.010000 3.215738 2.352588 - 8 H 4.006888 3.258120 3.780966 3.986148 3.055748 - 9 H 3.987271 3.549135 3.428110 2.924001 2.049082 - 10 O 8.361455 8.117575 7.650776 5.726917 5.307378 - 11 H 8.651128 8.317090 8.018425 6.295760 5.775696 - 12 H 8.536940 8.374340 7.817319 5.837814 5.543551 - 13 O 6.916460 7.261361 5.946976 3.654789 4.177778 - 14 H 6.492136 6.738999 5.528431 3.125588 3.498524 - 15 H 7.433568 7.828299 6.474789 4.169551 4.759364 - 16 O 6.191338 6.154051 5.320021 3.075858 2.866002 - 17 H 6.522422 6.387757 5.722085 3.643550 3.283134 - 18 H 6.964738 6.913868 6.080015 3.836407 3.645615 - 19 O 3.042212 2.100515 3.594757 5.328255 4.708499 - 20 H 3.764955 2.789282 4.148584 5.514437 4.764211 - 21 H 3.304651 2.448837 3.887389 5.731053 5.147801 - 22 O 3.439875 4.307035 2.844309 2.893996 3.723365 - 23 H 3.044646 3.780954 2.263221 1.926785 2.749620 - 24 H 3.497592 4.380829 2.945659 3.241456 4.025147 - 25 O 3.864725 4.067877 4.764345 7.190750 7.184019 - 26 H 3.530558 3.546457 4.488358 6.917759 6.804626 - 27 H 4.769116 4.882228 5.673761 8.107728 8.064681 - 28 O 2.933152 3.729659 3.429697 5.491415 5.823167 - 29 H 2.000134 2.755263 2.618577 4.868700 5.078517 - 30 H 3.105271 4.016269 3.397714 5.155861 5.618484 - 31 O 4.860332 4.258908 5.733552 7.861703 7.396089 - 32 H 4.330679 3.600928 5.126140 7.122928 6.589025 - 33 H 5.767727 5.106599 6.612096 8.661782 8.135937 - 34 O 9.354796 9.289504 8.472996 6.166094 6.025335 - 35 H 9.089762 8.961124 8.252426 6.025024 5.784306 - 36 H 9.809767 9.683668 8.944373 6.718932 6.497727 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.814959 0.000000 - 8 H 4.515400 0.973188 0.000000 - 9 H 3.309028 0.971091 1.543602 0.000000 - 10 O 5.153418 6.185104 6.041392 5.548671 0.000000 - 11 H 5.829393 6.372579 6.082643 5.828763 0.974094 - 12 H 5.222076 6.694045 6.610474 6.097400 0.975924 - 13 O 2.772638 6.144621 6.822760 5.388487 5.638540 - 14 H 2.176465 5.451013 6.055431 4.677938 4.754229 - 15 H 3.265837 6.867015 7.516508 6.146695 5.743488 - 16 O 2.353502 4.354080 4.687890 3.550918 3.074999 - 17 H 3.041724 4.527937 4.670084 3.803073 2.177185 - 18 H 3.071926 4.915341 5.230722 4.021506 3.161539 - 19 O 6.192168 3.095313 2.990283 4.066214 8.607955 - 20 H 6.292358 2.878036 2.481298 3.812317 8.135606 - 21 H 6.606460 3.382741 3.375078 4.327000 9.253945 - 22 O 3.378949 5.433716 6.275287 5.458626 8.312531 - 23 H 2.494536 4.564445 5.394535 4.540079 7.426167 - 24 H 3.752945 5.499728 6.403843 5.524492 8.852290 - 25 O 8.152021 6.667155 7.086058 7.465229 12.122829 - 26 H 7.889373 6.138645 6.456006 6.993133 11.549033 - 27 H 9.071709 7.379929 7.746633 8.204626 12.975532 - 28 O 6.357562 6.179523 6.877915 6.715569 10.963307 - 29 H 5.788110 5.265566 5.929772 5.853814 10.209973 - 30 H 5.954543 6.342498 7.075252 6.786836 10.637226 - 31 O 8.784673 6.025828 5.880432 6.995804 11.226058 - 32 H 8.021941 5.117943 4.924375 6.087957 10.314897 - 33 H 9.564066 6.617721 6.357026 7.586146 11.692981 - 34 O 5.315984 7.200676 7.361411 6.306741 3.056437 - 35 H 5.239058 6.868319 6.927157 6.031537 2.088145 - 36 H 5.917308 7.411346 7.523230 6.491334 3.534059 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544073 0.000000 - 13 O 6.556480 5.620992 0.000000 - 14 H 5.648004 4.781344 0.974403 0.000000 - 15 H 6.684092 5.565207 0.971947 1.543376 0.000000 - 16 O 3.850691 3.357719 3.003407 2.040639 3.455269 - 17 H 2.897242 2.517646 3.887814 2.923818 4.208472 - 18 H 3.992219 3.551529 2.941605 2.105309 3.447848 - 19 O 8.589052 9.002933 8.824472 8.183155 9.446321 - 20 H 8.040561 8.599492 8.873327 8.165179 9.513191 - 21 H 9.270031 9.696717 9.129935 8.548147 9.811829 - 22 O 8.910249 8.214837 5.004477 4.974722 5.231735 - 23 H 8.006736 7.383395 4.479515 4.299378 4.797249 - 24 H 9.467579 8.831048 5.176851 5.242577 5.516619 - 25 O 12.315018 12.294742 10.527481 10.231033 11.024033 - 26 H 11.679738 11.737249 10.397841 10.016368 10.898313 - 27 H 13.139077 13.176381 11.432625 11.139406 11.952575 - 28 O 11.345095 11.018328 8.426517 8.291244 8.827588 - 29 H 10.549849 10.310836 8.043826 7.811903 8.494225 - 30 H 11.064335 10.616491 7.924443 7.829103 8.239269 - 31 O 11.114332 11.533884 11.478578 10.885557 12.029209 - 32 H 10.200955 10.655202 10.713427 10.086601 11.283071 - 33 H 11.511709 12.033311 12.260933 11.634130 12.823670 - 34 O 3.897974 3.321548 4.269097 3.749223 4.389238 - 35 H 2.911900 2.423817 4.692660 4.011410 4.804857 - 36 H 4.241622 3.982847 4.873251 4.391411 5.111913 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.984494 0.000000 - 18 H 0.973579 1.538846 0.000000 - 19 O 7.174335 7.207690 7.871437 0.000000 - 20 H 6.952082 6.893971 7.604218 0.973447 0.000000 - 21 H 7.645906 7.764454 8.276070 0.975020 1.538423 - 22 O 5.722278 6.325572 6.418370 6.398403 6.968670 - 23 H 4.833384 5.416294 5.560669 5.816972 6.290864 - 24 H 6.091334 6.778618 6.700380 6.463888 7.070409 - 25 O 10.049690 10.365628 10.797378 4.594963 5.558566 - 26 H 9.652593 9.888924 10.424647 3.805446 4.757538 - 27 H 10.928827 11.237510 11.658476 5.117352 6.047242 - 28 O 8.555515 9.029357 9.286642 5.351971 6.263192 - 29 H 7.883743 8.309006 8.630276 4.401338 5.299286 - 30 H 8.224644 8.710951 8.973854 5.832532 6.697625 - 31 O 9.968415 9.956309 10.724020 2.935554 3.479170 - 32 H 9.090500 9.060371 9.829593 2.027070 2.508853 - 33 H 10.608857 10.540893 11.345158 3.541580 3.882574 - 34 O 3.173249 3.130103 2.434470 10.127206 9.762046 - 35 H 2.964431 2.621291 2.438228 9.681961 9.270782 - 36 H 3.734640 3.700674 2.885009 10.393360 9.971188 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.676332 0.000000 - 23 H 6.146900 0.977460 0.000000 - 24 H 6.600410 0.972457 1.543182 0.000000 - 25 O 4.358284 6.195690 6.315144 5.989111 0.000000 - 26 H 3.668115 6.255231 6.243922 6.157088 0.974168 - 27 H 4.771182 7.140473 7.268228 6.889205 0.977515 - 28 O 5.313559 3.736444 4.117168 3.465305 2.732055 - 29 H 4.407697 3.611289 3.758975 3.426812 2.594743 - 30 H 5.916045 3.032197 3.562031 2.883744 3.605693 - 31 O 2.955822 8.173843 7.852051 8.230027 3.865017 - 32 H 2.176585 7.717391 7.298832 7.796022 4.165954 - 33 H 3.534371 9.108000 8.754496 9.171068 4.716440 - 34 O 10.570211 8.556582 7.766565 8.890402 13.204597 - 35 H 10.189101 8.531414 7.697034 8.936553 12.940875 - 36 H 10.781053 9.203228 8.390819 9.467304 13.623742 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.547478 0.000000 - 28 O 3.171162 3.591440 0.000000 - 29 H 2.754990 3.536744 0.978893 0.000000 - 30 H 3.955492 4.484536 0.974803 1.539250 0.000000 - 31 O 2.965974 3.925848 5.897444 5.203157 6.560948 - 32 H 3.239657 4.397939 5.833044 5.028249 6.441507 - 33 H 3.859442 4.651320 6.852226 6.165442 7.524510 - 34 O 12.809397 14.072713 11.645965 11.014949 11.270436 - 35 H 12.483945 13.806422 11.507994 10.830509 11.147664 - 36 H 13.221184 14.461324 12.160937 11.503836 11.844715 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.975155 0.000000 - 33 H 0.966306 1.549594 0.000000 - 34 O 12.965631 12.050473 13.532972 0.000000 - 35 H 12.472753 11.551554 13.005026 0.991047 0.000000 - 36 H 13.273347 12.338835 13.803842 0.984822 1.567759 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.08D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.310469 -0.470734 -0.100736 - 2 1 0 2.309470 0.487370 0.088144 - 3 1 0 1.390538 -0.750807 0.028472 - 4 8 0 -1.033165 -1.025293 -0.078035 - 5 1 0 -0.988734 -0.073625 0.111883 - 6 1 0 -1.987802 -1.216277 -0.106298 - 7 8 0 0.096388 1.678751 1.246060 - 8 1 0 0.060772 2.633955 1.063271 - 9 1 0 -0.811335 1.433504 1.488773 - 10 8 0 -5.439003 2.376977 -1.423665 - 11 1 0 -5.307664 3.295929 -1.718855 - 12 1 0 -5.613135 1.875982 -2.242878 - 13 8 0 -4.189695 -2.691233 0.708379 - 14 1 0 -4.028329 -1.782270 0.396598 - 15 1 0 -4.628173 -3.136994 -0.035741 - 16 8 0 -3.838978 0.224912 0.081044 - 17 1 0 -4.031125 1.004169 -0.489102 - 18 1 0 -4.570128 0.225626 0.723909 - 19 8 0 2.972164 2.455307 0.404730 - 20 1 0 2.409382 3.238283 0.538242 - 21 1 0 3.416047 2.328743 1.263574 - 22 8 0 0.548721 -3.350627 -0.760433 - 23 1 0 0.095321 -2.502931 -0.583609 - 24 1 0 0.862809 -3.647642 0.110659 - 25 8 0 6.153895 -0.842033 0.061486 - 26 1 0 5.804748 0.005105 -0.269358 - 27 1 0 7.051737 -0.634041 0.387301 - 28 8 0 4.188225 -2.722084 -0.194781 - 29 1 0 3.766364 -1.842084 -0.118188 - 30 1 0 3.578385 -3.226746 -0.763685 - 31 8 0 5.730373 2.963886 -0.461933 - 32 1 0 4.785058 3.080058 -0.252624 - 33 1 0 6.118671 3.848273 -0.433080 - 34 8 0 -6.971746 0.538611 0.477102 - 35 1 0 -6.617650 1.235575 -0.132020 - 36 1 0 -7.286408 1.029325 1.270866 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4845250 0.1274136 0.1051922 - Leave Link 202 at Mon Mar 18 18:02:07 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 775.6344093917 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3507 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.52D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 196 - GePol: Fraction of low-weight points (<1% of avg) = 5.59% - GePol: Cavity surface area = 446.978 Ang**2 - GePol: Cavity volume = 390.415 Ang**3 - Leave Link 301 at Mon Mar 18 18:02:08 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.64D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 270 269 269 269 270 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:02:08 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:02:08 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999970 0.007692 0.000151 0.000201 Ang= 0.88 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.413248601561 - Leave Link 401 at Mon Mar 18 18:02:09 2024, MaxMem= 13421772800 cpu: 22.9 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36897147. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 871. - Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2122 882. - Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. - Iteration 1 A^-1*A deviation from orthogonality is 2.21D-14 for 2308 2193. - E= -917.166670424887 - DIIS: error= 5.48D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.166670424887 IErMin= 1 ErrMin= 5.48D-03 - ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02 - IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.518 Goal= None Shift= 0.000 - GapD= 0.518 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.45D-04 MaxDP=2.97D-02 OVMax= 3.78D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.44D-04 CP: 9.98D-01 - E= -917.190201564161 Delta-E= -0.023531139274 Rises=F Damp=F - DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.190201564161 IErMin= 2 ErrMin= 1.29D-03 - ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 1.52D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - Coeff-Com: -0.232D-01 0.102D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.229D-01 0.102D+01 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=1.39D-04 MaxDP=9.75D-03 DE=-2.35D-02 OVMax= 1.06D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.28D-04 CP: 9.98D-01 1.09D+00 - E= -917.189989936910 Delta-E= 0.000211627250 Rises=F Damp=F - DIIS: error= 1.99D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.190201564161 IErMin= 2 ErrMin= 1.29D-03 - ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-04 BMatP= 4.56D-04 - IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 - Coeff-Com: -0.450D-01 0.633D+00 0.412D+00 - Coeff-En: 0.000D+00 0.597D+00 0.403D+00 - Coeff: -0.825D-02 0.604D+00 0.405D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=6.61D-05 MaxDP=6.33D-03 DE= 2.12D-04 OVMax= 7.14D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.97D-05 CP: 9.98D-01 1.10D+00 5.97D-01 - E= -917.190691387386 Delta-E= -0.000701450476 Rises=F Damp=F - DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.190691387386 IErMin= 4 ErrMin= 1.39D-04 - ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 4.56D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 - Coeff-Com: -0.109D-01 0.820D-01 0.106D+00 0.823D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.109D-01 0.819D-01 0.106D+00 0.823D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=8.83D-06 MaxDP=4.78D-04 DE=-7.01D-04 OVMax= 5.67D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.33D-06 CP: 9.98D-01 1.10D+00 6.44D-01 1.03D+00 - E= -917.190695807619 Delta-E= -0.000004420232 Rises=F Damp=F - DIIS: error= 3.63D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.190695807619 IErMin= 5 ErrMin= 3.63D-05 - ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 5.77D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-02-0.262D-02 0.196D-01 0.340D+00 0.645D+00 - Coeff: -0.179D-02-0.262D-02 0.196D-01 0.340D+00 0.645D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.41D-06 MaxDP=1.75D-04 DE=-4.42D-06 OVMax= 1.96D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.86D-06 CP: 9.98D-01 1.10D+00 6.48D-01 1.05D+00 8.09D-01 - E= -917.190696073780 Delta-E= -0.000000266162 Rises=F Damp=F - DIIS: error= 2.13D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.190696073780 IErMin= 6 ErrMin= 2.13D-05 - ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 5.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.552D-03-0.119D-01-0.357D-02 0.697D-01 0.384D+00 0.561D+00 - Coeff: 0.552D-03-0.119D-01-0.357D-02 0.697D-01 0.384D+00 0.561D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=9.06D-07 MaxDP=6.34D-05 DE=-2.66D-07 OVMax= 7.19D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.85D-07 CP: 9.98D-01 1.10D+00 6.49D-01 1.06D+00 8.49D-01 - CP: 5.90D-01 - E= -917.190696187662 Delta-E= -0.000000113881 Rises=F Damp=F - DIIS: error= 5.26D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.190696187662 IErMin= 7 ErrMin= 5.26D-07 - ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.56D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-03-0.190D-02-0.772D-03 0.752D-02 0.544D-01 0.888D-01 - Coeff-Com: 0.852D+00 - Coeff: 0.106D-03-0.190D-02-0.772D-03 0.752D-02 0.544D-01 0.888D-01 - Coeff: 0.852D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=6.47D-08 MaxDP=2.09D-06 DE=-1.14D-07 OVMax= 3.52D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.18D-08 CP: 9.98D-01 1.10D+00 6.49D-01 1.06D+00 8.53D-01 - CP: 6.01D-01 1.03D+00 - E= -917.190696187771 Delta-E= -0.000000000110 Rises=F Damp=F - DIIS: error= 3.03D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.190696187771 IErMin= 8 ErrMin= 3.03D-07 - ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 1.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.230D-04-0.307D-03-0.196D-03-0.945D-04 0.611D-02 0.136D-01 - Coeff-Com: 0.423D+00 0.558D+00 - Coeff: 0.230D-04-0.307D-03-0.196D-03-0.945D-04 0.611D-02 0.136D-01 - Coeff: 0.423D+00 0.558D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.45D-08 MaxDP=1.10D-06 DE=-1.10D-10 OVMax= 1.25D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.86D-08 CP: 9.98D-01 1.10D+00 6.49D-01 1.06D+00 8.53D-01 - CP: 6.02D-01 1.07D+00 7.58D-01 - E= -917.190696187823 Delta-E= -0.000000000052 Rises=F Damp=F - DIIS: error= 9.31D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.190696187823 IErMin= 9 ErrMin= 9.31D-08 - ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-12 BMatP= 7.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.722D-05 0.188D-03 0.343D-04-0.151D-02-0.710D-02-0.960D-02 - Coeff-Com: 0.687D-01 0.292D+00 0.658D+00 - Coeff: -0.722D-05 0.188D-03 0.343D-04-0.151D-02-0.710D-02-0.960D-02 - Coeff: 0.687D-01 0.292D+00 0.658D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=7.79D-09 MaxDP=3.04D-07 DE=-5.22D-11 OVMax= 3.80D-07 - - Error on total polarization charges = 0.01971 - SCF Done: E(RB3LYP) = -917.190696188 A.U. after 9 cycles - NFock= 9 Conv=0.78D-08 -V/T= 2.0096 - KE= 9.084942908488D+02 PE=-3.714867397496D+03 EE= 1.113548001068D+03 - Leave Link 502 at Mon Mar 18 18:02:23 2024, MaxMem= 13421772800 cpu: 354.9 elap: 14.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 267 - Leave Link 701 at Mon Mar 18 18:02:25 2024, MaxMem= 13421772800 cpu: 39.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:02:25 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 51.7 elap: 1.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-4.71742648D+00 7.64194517D+00 2.81262315D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002210610 0.000881249 -0.000274815 - 2 1 0.001871273 0.001003019 -0.000103291 - 3 1 -0.000275138 0.000503546 -0.000132783 - 4 8 0.000061157 -0.000516551 -0.000182114 - 5 1 -0.000300297 0.002044086 0.002527395 - 6 1 0.000616042 0.002661114 0.000028451 - 7 8 -0.001614709 -0.002545104 0.002538249 - 8 1 -0.003101349 -0.002510934 0.000110802 - 9 1 0.004361506 0.000489456 -0.004850773 - 10 8 -0.005263544 0.000159666 0.003518408 - 11 1 -0.002145480 -0.000846475 -0.002391613 - 12 1 0.002710659 0.000881374 -0.002210523 - 13 8 0.000053316 0.001256018 0.001443617 - 14 1 -0.000337149 -0.003017663 0.001926800 - 15 1 0.000775808 0.000880749 -0.001473586 - 16 8 0.004285051 0.000843822 0.000683436 - 17 1 -0.006602578 -0.000336446 -0.002166069 - 18 1 0.002385056 -0.002757792 0.000448243 - 19 8 0.002641458 0.005938340 -0.003295229 - 20 1 -0.003018178 0.000924813 0.001334941 - 21 1 -0.001013905 -0.003674901 0.000719077 - 22 8 -0.000041575 0.002270540 -0.002577860 - 23 1 -0.001265383 -0.002993518 0.000220768 - 24 1 0.000236543 -0.001126541 0.002330580 - 25 8 0.006431140 0.009120287 -0.002525528 - 26 1 -0.000961122 0.002737811 -0.000833823 - 27 1 0.001360156 -0.006187553 0.002594092 - 28 8 -0.005600314 -0.008607088 0.004056869 - 29 1 -0.001693774 0.000184195 0.000131304 - 30 1 0.002250583 0.000862704 -0.003285598 - 31 8 -0.002939408 0.000067421 -0.000031587 - 32 1 -0.001927173 -0.002625073 0.001715467 - 33 1 0.002814764 0.001694049 -0.000018907 - 34 8 0.015226423 0.005901967 -0.003333585 - 35 1 -0.006251352 -0.006923922 -0.008058222 - 36 1 -0.005939116 0.003363333 0.011417410 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015226423 RMS 0.003530407 - Leave Link 716 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015059534 RMS 0.002107975 - Search for a local minimum. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21080D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 14 15 - DE= -7.93D-03 DEPred=-6.38D-03 R= 1.24D+00 - TightC=F SS= 1.41D+00 RLast= 2.01D+00 DXNew= 2.6774D+00 6.0327D+00 - Trust test= 1.24D+00 RLast= 2.01D+00 DXMaxT set to 2.68D+00 - ITU= 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00003 0.00172 0.00256 0.00306 0.00380 - Eigenvalues --- 0.00423 0.00466 0.00500 0.00603 0.00675 - Eigenvalues --- 0.00718 0.00772 0.00783 0.00855 0.00968 - Eigenvalues --- 0.01032 0.01105 0.01287 0.01289 0.01359 - Eigenvalues --- 0.01418 0.01426 0.01426 0.01441 0.01483 - Eigenvalues --- 0.01565 0.01973 0.02058 0.02359 0.02730 - Eigenvalues --- 0.03139 0.03697 0.04176 0.04510 0.05072 - Eigenvalues --- 0.05189 0.05337 0.05659 0.05986 0.06205 - Eigenvalues --- 0.06413 0.06595 0.06897 0.07307 0.07664 - Eigenvalues --- 0.08021 0.08469 0.08693 0.09371 0.09550 - Eigenvalues --- 0.10091 0.10637 0.10687 0.11162 0.11288 - Eigenvalues --- 0.11603 0.12059 0.13178 0.13649 0.14233 - Eigenvalues --- 0.14415 0.15115 0.15641 0.15847 0.15991 - Eigenvalues --- 0.16011 0.16095 0.16547 0.16600 0.17265 - Eigenvalues --- 0.17709 0.18526 0.18723 0.19693 0.22738 - Eigenvalues --- 0.24740 0.34235 0.41619 0.43117 0.45099 - Eigenvalues --- 0.48652 0.49702 0.49845 0.50310 0.51036 - Eigenvalues --- 0.51499 0.51790 0.52998 0.53067 0.53361 - Eigenvalues --- 0.53372 0.53375 0.53377 0.53379 0.53388 - Eigenvalues --- 0.53461 0.53887 0.54372 0.55241 0.60918 - Eigenvalues --- 0.62108 0.76620 - RFO step: Lambda=-1.47915915D-02 EMin= 3.31551812D-05 - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.33773419 RMS(Int)= 0.23639959 - Iteration 2 RMS(Cart)= 0.15366441 RMS(Int)= 0.21121093 - Iteration 3 RMS(Cart)= 0.01195844 RMS(Int)= 0.17974421 - Iteration 4 RMS(Cart)= 0.00180750 RMS(Int)= 0.14850602 - Iteration 5 RMS(Cart)= 0.00181395 RMS(Int)= 0.11731936 - Iteration 6 RMS(Cart)= 0.00201904 RMS(Int)= 0.08622457 - Iteration 7 RMS(Cart)= 0.00199066 RMS(Int)= 0.05535889 - Iteration 8 RMS(Cart)= 0.00183505 RMS(Int)= 0.02547902 - Iteration 9 RMS(Cart)= 0.00145837 RMS(Int)= 0.01060001 - Iteration 10 RMS(Cart)= 0.00102584 RMS(Int)= 0.01058952 - Iteration 11 RMS(Cart)= 0.00007309 RMS(Int)= 0.01058948 - Iteration 12 RMS(Cart)= 0.00000051 RMS(Int)= 0.01058948 - ITry= 1 IFail=0 DXMaxC= 2.45D+00 DCOld= 1.00D+10 DXMaxT= 2.68D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84540 -0.00343 0.01855 -0.01531 0.00438 1.84979 - R2 1.83353 -0.00100 0.01121 -0.00941 0.00074 1.83427 - R3 3.77971 -0.00259 0.16945 -0.01295 0.15650 3.93620 - R4 3.96940 -0.00533 -0.10195 -0.03620 -0.13749 3.83191 - R5 4.61380 -0.00174 0.22141 0.01134 0.23180 4.84560 - R6 4.27687 0.00126 0.41757 0.02339 0.44270 4.71957 - R7 1.83577 0.00123 -0.00463 0.00169 -0.00374 1.83203 - R8 1.84053 -0.00201 0.00332 -0.00522 -0.00187 1.83866 - R9 3.64110 -0.00019 0.16993 0.00087 0.16897 3.81007 - R10 3.87220 0.00249 0.38410 0.00838 0.39022 4.26242 - R11 4.11292 0.00078 0.25176 0.01461 0.26517 4.37809 - R12 4.44747 -0.00111 0.16447 -0.00132 0.16885 4.61633 - R13 1.83906 -0.00282 0.01335 -0.01541 0.00046 1.83951 - R14 1.83510 -0.00143 0.00663 -0.00736 0.00074 1.83583 - R15 5.84929 0.00166 0.39455 0.02918 0.41775 6.26704 - R16 4.68897 0.00198 0.26233 0.03719 0.30726 4.99623 - R17 1.84077 -0.00282 0.01172 -0.01658 -0.00486 1.83591 - R18 1.84423 -0.00299 0.01207 -0.01827 0.01208 1.85631 - R19 4.11428 -0.00103 0.14986 -0.01528 0.14645 4.26073 - R20 3.94602 -0.00243 0.07404 -0.09118 0.00129 3.94731 - R21 4.58035 -0.00042 0.52932 -0.04622 0.46928 5.04964 - R22 1.84135 -0.00130 0.00769 -0.00792 -0.00030 1.84105 - R23 1.83671 -0.00186 0.00628 -0.00951 -0.00323 1.83348 - R24 3.97846 0.00012 0.18206 -0.00251 0.17577 4.15423 - R25 1.86042 -0.00752 0.02809 -0.04202 -0.00924 1.85119 - R26 1.83980 -0.00019 0.00250 -0.00614 -0.02119 1.81861 - R27 4.60758 -0.00226 0.05363 -0.03479 0.00376 4.61134 - R28 1.83955 -0.00232 0.00225 -0.00540 -0.00129 1.83826 - R29 1.84252 -0.00200 0.00775 -0.00791 0.00184 1.84436 - R30 3.83061 -0.00121 -0.03821 -0.01890 -0.05124 3.77937 - R31 4.11315 0.00037 0.27666 0.01452 0.28530 4.39845 - R32 1.84713 0.00023 -0.00594 0.00083 -0.00510 1.84203 - R33 1.83768 -0.00249 0.00916 -0.01286 -0.00370 1.83398 - R34 1.84091 -0.00190 0.00730 -0.01094 -0.00364 1.83727 - R35 1.84724 -0.00649 0.03363 -0.04253 -0.00890 1.83833 - R36 5.16284 0.00798 0.46692 0.01310 0.47961 5.64245 - R37 4.90335 0.00025 0.39917 -0.00335 0.39642 5.29977 - R38 1.84984 -0.00254 0.00671 -0.01286 -0.00662 1.84322 - R39 1.84211 -0.00355 0.01996 -0.02234 -0.00238 1.83973 - R40 1.84278 0.00169 -0.00490 0.00071 -0.00418 1.83859 - R41 1.82605 0.00328 -0.01041 0.01002 -0.00039 1.82567 - R42 1.87281 -0.01506 0.06597 -0.08283 -0.01686 1.85595 - R43 1.86104 -0.01329 0.05581 -0.07430 -0.01850 1.84255 - A1 1.83017 0.00021 -0.01371 0.01016 -0.00976 1.82041 - A2 2.31192 -0.00230 -0.00634 -0.00139 -0.00692 2.30500 - A3 2.08678 0.00213 0.03931 0.00098 0.04076 2.12754 - A4 2.81775 -0.00228 -0.05712 0.00098 -0.05114 2.76661 - A5 2.88733 -0.00149 0.04088 0.00017 0.04143 2.92876 - A6 2.38920 0.00051 0.02336 0.00103 0.02037 2.40958 - A7 1.40598 0.00020 -0.06962 -0.00363 -0.07517 1.33081 - A8 3.05571 -0.00001 0.04372 0.00228 0.04417 3.09988 - A9 1.81584 -0.00019 0.02424 0.00215 0.03207 1.84791 - A10 1.99991 -0.00075 -0.02209 -0.00260 -0.02497 1.97495 - A11 2.59801 -0.00094 -0.06941 -0.00410 -0.06911 2.52891 - A12 2.86956 0.00059 0.04467 0.01390 0.05539 2.92495 - A13 2.27650 0.00035 0.03485 0.00543 0.03307 2.30957 - A14 0.93156 -0.00048 -0.03208 -0.00993 -0.03745 0.89411 - A15 1.83446 -0.00001 0.01152 -0.00324 0.02520 1.85966 - A16 1.30436 0.00019 -0.00550 0.00598 0.00069 1.30505 - A17 3.11894 0.00146 -0.02915 0.01758 -0.00167 3.11727 - A18 1.81744 -0.00022 -0.01251 -0.00640 -0.02232 1.79513 - A19 1.66969 -0.00285 -0.06233 -0.01568 -0.09469 1.57500 - A20 1.82758 -0.00143 0.02313 -0.01070 0.02262 1.85021 - A21 2.26236 -0.00008 -0.01316 -0.00396 -0.09978 2.16258 - A22 2.46422 -0.00199 -0.15151 -0.01590 -0.18849 2.27573 - A23 1.72340 0.00247 0.03230 0.01177 0.05781 1.78122 - A24 1.32309 0.00084 -0.05298 0.00396 -0.06324 1.25985 - A25 1.83130 -0.00011 0.00265 -0.00259 0.00006 1.83136 - A26 2.06211 -0.00087 -0.05572 -0.01047 -0.05927 2.00283 - A27 1.59998 -0.00002 -0.02965 0.00138 -0.03259 1.56739 - A28 2.49363 0.00091 0.02654 0.00403 0.02123 2.51486 - A29 2.20448 -0.00127 -0.10905 -0.00405 -0.08627 2.11821 - A30 2.27014 0.00168 0.06358 0.01763 0.07025 2.34038 - A31 1.80827 -0.00042 0.05041 -0.01339 0.01323 1.82150 - A32 2.63395 0.00059 0.06464 0.00837 0.06765 2.70161 - A33 1.26964 -0.00121 -0.05602 -0.01637 -0.06425 1.20539 - A34 2.16106 0.00008 0.05787 -0.00100 0.04043 2.20149 - A35 1.98139 0.00084 0.01873 0.00398 0.00701 1.98840 - A36 1.06192 -0.00005 0.00753 0.00239 0.01639 1.07831 - A37 2.20414 -0.00113 -0.11692 -0.00905 -0.14384 2.06030 - A38 1.72620 -0.00057 0.07073 -0.00244 0.07104 1.79723 - A39 2.12003 -0.00020 0.00392 -0.00768 -0.02913 2.09090 - A40 1.18897 -0.00094 -0.07507 -0.00610 -0.07774 1.11123 - A41 1.72236 -0.00159 -0.13719 -0.01627 -0.14877 1.57359 - A42 3.05644 0.00040 -0.04769 -0.00069 -0.05373 3.00271 - A43 1.82017 -0.00011 0.00276 0.00588 0.00008 1.82024 - A44 1.88981 0.00125 0.03950 0.00874 0.04155 1.93136 - A45 1.96096 0.00096 0.07977 0.00415 0.07640 2.03736 - A46 1.82622 0.00090 -0.01141 0.00922 -0.00222 1.82400 - A47 2.04301 -0.00046 -0.04578 -0.00338 -0.04845 1.99456 - A48 1.83109 -0.00228 0.04489 -0.01882 0.02325 1.85433 - A49 1.88461 0.00053 -0.05459 0.00925 -0.04403 1.84058 - A50 1.55265 0.00136 -0.00768 0.01238 0.00081 1.55346 - A51 2.56537 0.00175 0.01667 0.00950 0.02281 2.58818 - A52 2.82477 0.00115 0.00065 0.00514 0.00737 2.83214 - A53 2.60825 0.00056 0.05992 -0.00010 0.05597 2.66421 - A54 1.81467 0.00242 -0.01042 0.00775 -0.00135 1.81332 - A55 1.98768 -0.00507 -0.12554 -0.01149 -0.13712 1.85056 - A56 2.76722 0.00018 0.06990 -0.00267 0.06656 2.83378 - A57 1.84845 0.00034 0.01883 -0.00467 0.01416 1.86261 - A58 2.69026 -0.00008 0.09834 0.01523 0.11044 2.80069 - A59 2.37190 0.00028 0.12597 0.00838 0.13288 2.50478 - A60 1.83292 -0.00088 0.00920 -0.01592 -0.00672 1.82620 - A61 1.54035 -0.00159 0.07828 0.00546 0.07434 1.61469 - A62 2.88111 -0.00244 -0.00084 -0.01425 -0.01634 2.86477 - A63 1.63798 -0.00092 0.00150 0.00457 0.00583 1.64381 - A64 2.62428 -0.00033 0.03129 -0.00416 0.03672 2.66101 - A65 1.36227 -0.00070 -0.08321 -0.02001 -0.09621 1.26606 - A66 3.81575 -0.00094 0.00216 -0.00045 0.00711 3.82286 - A67 2.97082 0.00162 0.11399 0.00660 0.11555 3.08637 - A68 3.03043 0.00026 0.06804 -0.01964 0.04742 3.07785 - A69 3.20056 -0.00040 -0.02330 0.00077 -0.03378 3.16678 - D1 3.05239 -0.00126 -0.01861 -0.00706 -0.03151 3.02089 - D2 0.27391 -0.00199 -0.08656 -0.03930 -0.12798 0.14594 - D3 1.00413 0.00065 0.09753 0.01104 0.10666 1.11079 - D4 2.80763 0.00005 0.18828 0.00211 0.19151 2.99914 - D5 -2.44347 0.00021 0.14439 0.03727 0.18017 -2.26330 - D6 -0.63996 -0.00039 0.23514 0.02833 0.26501 -0.37495 - D7 -0.17735 -0.00110 -0.17605 -0.11921 -0.29476 -0.47211 - D8 3.07752 -0.00058 -0.09130 -0.05114 -0.14497 2.93256 - D9 -2.91321 -0.00144 -0.24097 -0.15658 -0.39502 2.97496 - D10 0.34167 -0.00092 -0.15623 -0.08851 -0.24523 0.09644 - D11 -2.89153 -0.00016 0.03100 -0.01382 0.00411 -2.88742 - D12 3.04047 -0.00045 -0.17356 -0.03200 -0.18759 2.85288 - D13 -1.23302 -0.00168 -0.16477 -0.03094 -0.20427 -1.43729 - D14 0.33694 -0.00054 0.08747 -0.00986 0.07292 0.40986 - D15 -0.96484 0.00057 -0.02079 0.01097 -0.01042 -0.97525 - D16 2.53842 0.00041 0.10767 -0.01025 0.09819 2.63661 - D17 0.45893 0.00085 -0.13457 -0.00277 -0.13895 0.31998 - D18 -1.45780 -0.00055 -0.17773 -0.01773 -0.18618 -1.64398 - D19 1.65250 -0.00053 -0.17552 -0.01516 -0.17454 1.47797 - D20 1.13063 0.00016 -0.00795 0.00392 -0.00504 1.12558 - D21 2.83942 0.00037 0.05120 0.00375 0.05604 2.89546 - D22 -1.64293 -0.00001 0.12154 -0.01773 0.10222 -1.54071 - D23 0.06587 0.00019 0.18069 -0.01790 0.16330 0.22917 - D24 1.60982 -0.00028 0.05350 0.00191 0.05480 1.66462 - D25 -2.96457 -0.00007 0.11265 0.00174 0.11588 -2.84869 - D26 -1.79796 0.00018 0.17980 0.02285 0.20368 -1.59429 - D27 -2.46805 -0.00004 0.02601 0.00175 0.02869 -2.43936 - D28 1.88037 0.00055 0.12972 0.00991 0.15420 2.03457 - D29 -1.04709 -0.00033 0.10248 -0.00418 0.09069 -0.95640 - D30 1.69251 0.00007 0.02322 -0.00910 0.01998 1.71248 - D31 -2.96779 -0.00025 0.06566 0.00344 0.06288 -2.90491 - D32 -0.22819 0.00015 -0.01359 -0.00148 -0.00784 -0.23603 - D33 1.00054 0.00013 0.20004 0.01435 0.21071 1.21124 - D34 -2.11043 0.00012 0.07233 0.00490 0.08119 -2.02924 - D35 -2.47907 0.00075 0.25028 0.02926 0.27506 -2.20401 - D36 0.69315 0.00075 0.12258 0.01982 0.14555 0.83870 - D37 3.10291 -0.00146 -0.00633 -0.02399 -0.05327 3.04964 - D38 -0.06198 0.00003 -0.04124 -0.00595 -0.03783 -0.09980 - D39 2.20184 -0.00008 -0.28988 -0.01984 -0.30044 1.90140 - D40 0.75692 -0.00000 -1.63517 -0.04798 -1.68030 -0.92338 - D41 -2.67241 0.00088 0.32127 0.03694 0.36354 -2.30887 - D42 0.16574 0.00026 0.12023 0.01855 0.13329 0.29902 - D43 1.94576 0.00068 0.16254 0.03062 0.20168 2.14744 - D44 -0.58629 -0.00002 0.12200 -0.03716 0.08575 -0.50055 - D45 -1.22139 0.00041 1.67575 0.06025 1.73945 0.51805 - D46 1.61675 -0.00021 1.47472 0.04186 1.50920 3.12595 - D47 -2.88641 0.00021 1.51702 0.05394 1.57759 -1.30882 - D48 0.86472 -0.00049 1.47649 -0.01384 1.46165 2.32638 - D49 0.20691 0.00030 0.15177 0.02250 0.16887 0.37577 - D50 2.70047 -0.00124 -0.22506 -0.01222 -0.21858 2.48189 - D51 -1.53286 -0.00083 -0.16725 -0.01801 -0.19317 -1.72603 - D52 0.14317 0.00091 0.10989 0.01068 0.11931 0.26248 - D53 -2.27931 0.00051 0.22718 0.01101 0.19902 -2.08029 - D54 -2.68592 0.00094 0.27072 0.02582 0.27038 -2.41555 - D55 0.11737 -0.00026 -0.10279 -0.00573 -0.10801 0.00936 - D56 -0.28924 0.00016 -0.05926 0.00908 -0.03665 -0.32589 - D57 -1.86103 -0.00013 -0.11367 -0.00632 -0.11453 -1.97555 - D58 1.98548 0.00009 0.06678 0.00802 0.06934 2.05482 - D59 0.47750 -0.00040 0.04455 0.00368 0.04092 0.51843 - D60 2.34776 -0.00014 0.02790 -0.00130 0.00274 2.35051 - D61 3.01068 -0.00091 -0.12232 -0.01199 -0.13305 2.87763 - D62 -1.40224 -0.00064 -0.13897 -0.01696 -0.17123 -1.57348 - D63 2.63815 -0.00014 0.00294 -0.00248 0.02093 2.65908 - D64 -0.52756 -0.00010 0.10644 0.00539 0.11831 -0.40925 - D65 -0.58850 -0.00072 -0.10467 -0.01718 -0.12480 -0.71330 - D66 -2.68339 -0.00032 -0.14779 -0.01037 -0.14872 -2.83212 - D67 2.57848 -0.00070 -0.20310 -0.02502 -0.23732 2.34116 - D68 0.48359 -0.00031 -0.24622 -0.01821 -0.26125 0.22234 - D69 -1.93634 0.00185 0.32921 0.03492 0.37210 -1.56424 - D70 -1.53770 0.00086 0.28896 0.03340 0.30891 -1.22879 - D71 1.10095 0.00098 0.33767 0.03248 0.38200 1.48295 - D72 -0.46345 0.00088 0.29233 0.01644 0.30925 -0.15420 - D73 -0.06481 -0.00011 0.25208 0.01492 0.24606 0.18125 - D74 2.57384 0.00001 0.30079 0.01400 0.31915 2.89299 - D75 0.26213 0.00039 0.15124 0.01165 0.15318 0.41531 - D76 -0.06755 -0.00000 -0.04794 -0.00662 -0.04990 -0.11745 - D77 -1.70402 0.00192 0.11886 0.01497 0.13895 -1.56507 - D78 3.01282 0.00024 -0.08268 -0.01095 -0.09497 2.91785 - D79 -0.59598 -0.00050 -0.08471 -0.03588 -0.12939 -0.72537 - D80 -2.63822 0.00021 0.14300 0.03984 0.18015 -2.45807 - D81 2.91397 -0.00009 0.15909 -0.01395 0.15403 3.06800 - D82 1.20829 0.00096 0.26041 0.02684 0.28624 1.49453 - D83 1.05614 -0.00127 -0.18333 0.00094 -0.18137 0.87476 - D84 -2.17435 -0.00135 -0.07164 -0.00147 -0.07422 -2.24857 - D85 -0.38641 0.00089 -0.08180 0.02578 -0.05774 -0.44415 - D86 2.06459 0.00052 0.09391 0.01196 0.10631 2.17089 - D87 0.44656 -0.00097 -0.14743 -0.06136 -0.21231 0.23425 - D88 -2.73411 0.00022 -0.09073 0.00194 -0.09364 -2.82775 - D89 -2.12292 -0.00047 0.00039 -0.00562 -0.00037 -2.12329 - D90 2.24948 0.00115 0.17862 0.00785 0.18617 2.43565 - D91 -3.11417 -0.00149 0.05096 -0.00372 0.03240 -3.08177 - D92 1.83352 0.00154 0.21410 0.02111 0.25035 2.08387 - Item Value Threshold Converged? - Maximum Force 0.015060 0.000450 NO - RMS Force 0.002108 0.000300 NO - Maximum Displacement 2.451630 0.001800 NO - RMS Displacement 0.460442 0.001200 NO - Predicted change in Energy=-1.002950D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.100209 3.315217 -0.157910 - 2 1 0 -0.193879 3.399890 -0.517873 - 3 1 0 -1.308058 2.371673 -0.251143 - 4 8 0 -1.444918 -0.186756 -0.147514 - 5 1 0 -0.528887 -0.015638 -0.414871 - 6 1 0 -1.536584 -1.154889 -0.115981 - 7 8 0 1.036111 1.115242 -1.938581 - 8 1 0 1.946151 1.161823 -1.596205 - 9 1 0 0.874461 0.185489 -2.169234 - 10 8 0 2.012168 -4.384019 1.936776 - 11 1 0 2.851533 -4.078465 2.318815 - 12 1 0 1.416469 -4.560373 2.697690 - 13 8 0 -2.744972 -3.630265 -0.902846 - 14 1 0 -1.874486 -3.410156 -0.524756 - 15 1 0 -3.196167 -4.139904 -0.211432 - 16 8 0 0.103653 -2.964724 -0.156798 - 17 1 0 0.706536 -3.123573 0.598798 - 18 1 0 0.293168 -3.683044 -0.768556 - 19 8 0 1.508305 4.301921 -1.150895 - 20 1 0 2.308750 3.756509 -1.240839 - 21 1 0 1.290682 4.563139 -2.065756 - 22 8 0 -3.938753 1.217658 0.717035 - 23 1 0 -3.105027 0.786814 0.453535 - 24 1 0 -4.422277 1.341095 -0.115332 - 25 8 0 -1.206319 7.115941 0.828658 - 26 1 0 -0.430244 6.592238 1.090753 - 27 1 0 -0.912774 8.043027 0.802382 - 28 8 0 -3.422635 5.142852 0.496704 - 29 1 0 -2.568623 4.728486 0.272328 - 30 1 0 -3.970594 4.398413 0.802216 - 31 8 0 1.872564 7.058276 -0.210692 - 32 1 0 1.971281 6.129994 -0.484846 - 33 1 0 2.756854 7.447170 -0.222714 - 34 8 0 1.254831 -5.813902 -0.643225 - 35 1 0 1.635275 -5.477556 0.197430 - 36 1 0 2.029156 -6.031628 -1.194321 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.978865 0.000000 - 3 H 0.970654 1.539406 0.000000 - 4 O 3.518913 3.816581 2.564182 0.000000 - 5 H 3.389253 3.433464 2.516579 0.969470 0.000000 - 6 H 4.491551 4.765542 3.536543 0.972975 1.550058 - 7 O 3.546060 2.958192 3.149793 3.325450 2.459635 - 8 H 3.998263 3.278944 3.723279 3.926413 2.984590 - 9 H 4.211881 3.768384 3.636188 3.099263 2.255577 - 10 O 8.564626 8.454654 7.839022 5.823463 5.574043 - 11 H 8.741680 8.558453 8.093897 6.299815 5.950365 - 12 H 8.747173 8.734921 8.010738 5.950735 5.841837 - 13 O 7.176343 7.488616 6.205860 3.757450 4.267866 - 14 H 6.779729 7.014357 5.815948 3.273706 3.653144 - 15 H 7.744336 8.121338 6.779909 4.324158 4.915825 - 16 O 6.394289 6.381787 5.520775 3.180450 3.027179 - 17 H 6.730152 6.679316 5.914281 3.716265 3.494718 - 18 H 7.161707 7.104084 6.284206 3.953564 3.775014 - 19 O 2.960396 2.027759 3.530908 5.465941 4.830445 - 20 H 3.603952 2.629260 3.997320 5.552901 4.792025 - 21 H 3.303565 2.439879 3.853414 5.807293 5.196292 - 22 O 3.636292 4.506796 3.031447 2.989822 3.798607 - 23 H 3.284202 4.030705 2.497488 2.016200 2.834529 - 24 H 3.864597 4.720173 3.283123 3.346645 4.133876 - 25 O 3.928114 4.080100 4.866662 7.371514 7.270812 - 26 H 3.570278 3.582546 4.514910 6.965460 6.777955 - 27 H 4.827989 4.880431 5.781904 8.301494 8.159115 - 28 O 3.026952 3.806856 3.565129 5.721110 5.984544 - 29 H 2.082949 2.833548 2.723529 5.059504 5.209557 - 30 H 3.214696 4.123501 3.508039 5.320226 5.728045 - 31 O 4.780235 4.212877 5.664118 7.968698 7.473213 - 32 H 4.178984 3.484606 4.993362 7.189265 6.635098 - 33 H 5.652802 5.017412 6.502691 8.714205 8.156379 - 34 O 9.440475 9.327832 8.586372 6.260923 6.070722 - 35 H 9.215313 9.092112 8.394928 6.131814 5.906865 - 36 H 9.911134 9.713547 9.090768 6.879500 6.583560 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.885116 0.000000 - 8 H 4.437078 0.973429 0.000000 - 9 H 3.438836 0.971480 1.558881 0.000000 - 10 O 5.218690 6.798011 6.575916 6.247727 0.000000 - 11 H 5.807847 6.956707 6.603614 6.498669 0.971520 - 12 H 5.313622 7.338412 7.173676 6.819378 0.982317 - 13 O 2.864760 6.155418 6.741772 5.409622 5.591241 - 14 H 2.316787 5.563246 6.053781 4.815566 4.702513 - 15 H 3.416671 6.965040 7.514608 6.253960 5.639250 - 16 O 2.442855 4.548665 4.742898 3.816790 3.168577 - 17 H 3.068910 4.951208 4.971851 4.317417 2.254680 - 18 H 3.188324 4.994444 5.185566 4.155159 3.281028 - 19 O 6.333970 3.316375 3.201598 4.287632 9.232180 - 20 H 6.338275 3.013759 2.643891 3.958698 8.743763 - 21 H 6.670150 3.459621 3.495578 4.398610 9.828145 - 22 O 3.477544 5.640218 6.323471 5.706395 8.263171 - 23 H 2.560191 4.793653 5.464107 4.803835 7.424500 - 24 H 3.815385 5.759275 6.540795 5.797359 8.853821 - 25 O 8.331150 6.978144 7.160276 7.832508 11.993151 - 26 H 7.918218 6.428418 6.508180 7.305903 11.276495 - 27 H 9.264674 7.700989 7.828003 8.588691 12.816926 - 28 O 6.602584 6.483261 7.003765 7.081505 11.062195 - 29 H 5.985816 5.562172 6.049437 6.201200 10.334010 - 30 H 6.132427 6.584700 7.157919 7.074801 10.686991 - 31 O 8.893106 6.245391 6.057492 7.215767 11.642904 - 32 H 8.093868 5.304302 5.091018 6.275135 10.789364 - 33 H 9.614594 6.782217 6.484543 7.750120 12.049688 - 34 O 5.456774 7.052576 7.074379 6.202102 3.045412 - 35 H 5.370694 6.956042 6.884412 6.184659 2.088826 - 36 H 6.136766 7.253814 7.205147 6.398149 3.538174 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.560509 0.000000 - 13 O 6.473087 5.580909 0.000000 - 14 H 5.555879 4.747372 0.974241 0.000000 - 15 H 6.555959 5.469570 0.970238 1.541929 0.000000 - 16 O 3.862632 3.523873 3.018973 2.060785 3.503262 - 17 H 2.910548 2.640785 3.797970 2.829519 4.113452 - 18 H 4.029076 3.747848 3.041564 2.198324 3.562943 - 19 O 9.169189 9.662313 9.003970 8.444611 9.709740 - 20 H 8.622793 9.245469 8.956494 8.329065 9.680760 - 21 H 9.815194 10.292945 9.207103 8.715871 9.965605 - 22 O 8.759143 8.123240 5.248951 5.217269 5.487891 - 23 H 7.913963 7.353405 4.634653 4.481723 4.972227 - 24 H 9.391752 8.765350 5.305464 5.406778 5.617288 - 25 O 12.000061 12.112333 10.993021 10.633762 11.477601 - 26 H 11.231300 11.418114 10.669208 10.234432 11.159072 - 27 H 12.782806 12.956205 11.938614 11.569857 12.436459 - 28 O 11.301237 11.064079 8.909857 8.751805 9.312481 - 29 H 10.541754 10.394529 8.442799 8.206989 8.903717 - 30 H 10.986307 10.624176 8.298739 8.193185 8.633080 - 31 O 11.462276 11.985813 11.663860 11.123267 12.291918 - 32 H 10.622993 11.167824 10.848061 10.286203 11.499916 - 33 H 11.802906 12.430064 12.387181 11.807712 13.026852 - 34 O 3.786144 3.571999 4.564439 3.947741 4.774945 - 35 H 2.817271 2.672152 4.879514 4.136921 5.029842 - 36 H 4.102838 4.205678 5.351990 4.749616 5.643464 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979605 0.000000 - 18 H 0.962366 1.534125 0.000000 - 19 O 7.467624 7.670868 8.085939 0.000000 - 20 H 7.156296 7.299786 7.722213 0.972767 0.000000 - 21 H 7.856327 8.156385 8.406979 0.975995 1.538702 - 22 O 5.881916 6.359164 6.643268 6.532402 7.022131 - 23 H 4.974150 5.462622 5.746379 6.017724 6.403044 - 24 H 6.247066 6.837248 6.921278 6.709001 7.239317 - 25 O 10.213078 10.419189 11.018967 4.382524 5.284346 - 26 H 9.652821 9.794451 10.467177 3.745465 4.580368 - 27 H 11.096113 11.285236 11.892135 4.865469 5.738223 - 28 O 8.865357 9.240901 9.659426 5.266490 6.147339 - 29 H 8.155408 8.513993 8.945788 4.339224 5.198382 - 30 H 8.469650 8.859864 9.271296 5.817412 6.634476 - 31 O 10.178038 10.280318 10.871139 2.934988 3.486133 - 32 H 9.290293 9.402253 9.959532 1.999954 2.513730 - 33 H 10.744829 10.799041 11.412684 3.508986 3.854653 - 34 O 3.111212 3.013490 2.341167 10.131726 9.646795 - 35 H 2.964063 2.562204 2.440216 9.872805 9.369639 - 36 H 3.766951 3.663521 2.951403 10.346758 9.792240 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.803173 0.000000 - 23 H 6.318996 0.974760 0.000000 - 24 H 6.842779 0.970498 1.538176 0.000000 - 25 O 4.596678 6.501415 6.618433 6.677002 0.000000 - 26 H 4.128242 6.429263 6.423664 6.705631 0.972241 - 27 H 5.019069 7.466558 7.588168 7.620676 0.972804 - 28 O 5.396075 3.965107 4.367814 3.978345 2.985855 - 29 H 4.515331 3.794856 3.982128 3.880816 2.804517 - 30 H 5.994449 3.182055 3.730205 3.223834 3.876452 - 31 O 3.163156 8.291254 8.034229 8.504133 3.250091 - 32 H 2.327558 7.778436 7.429605 7.996730 3.576944 - 33 H 3.723452 9.193536 8.898275 9.425265 4.113616 - 34 O 10.474152 8.846833 7.986283 9.148891 13.244039 - 35 H 10.298365 8.727294 7.859923 9.126103 12.925528 - 36 H 10.656164 9.582346 8.692895 9.856077 13.690118 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.555886 0.000000 - 28 O 3.377576 3.847578 0.000000 - 29 H 2.952297 3.742856 0.975388 0.000000 - 30 H 4.174950 4.757465 0.973543 1.534683 0.000000 - 31 O 2.685866 3.123165 5.675244 5.038389 6.499488 - 32 H 2.909211 3.692483 5.570658 4.811265 6.321454 - 33 H 3.551577 3.856428 6.634269 5.999751 7.456806 - 34 O 12.639560 14.099744 11.967815 11.251622 11.562256 - 35 H 12.277798 13.771880 11.767119 11.038191 11.372172 - 36 H 13.062627 14.516807 12.547932 11.792824 12.197086 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.972940 0.000000 - 33 H 0.966102 1.555889 0.000000 - 34 O 12.894249 11.966413 13.352488 0.000000 - 35 H 12.544718 11.632438 12.980100 0.982124 0.000000 - 36 H 13.127743 12.182436 13.533350 0.975033 1.548906 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.01D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.379658 -0.474651 0.094761 - 2 1 0 2.396066 0.470725 0.348082 - 3 1 0 1.455009 -0.741023 0.222188 - 4 8 0 -1.085836 -1.081412 0.165002 - 5 1 0 -0.984262 -0.130512 0.324202 - 6 1 0 -2.044251 -1.248839 0.155536 - 7 8 0 0.028653 1.679481 1.646221 - 8 1 0 0.004630 2.545231 1.201853 - 9 1 0 -0.885347 1.475649 1.904737 - 10 8 0 -5.540966 1.787785 -2.250004 - 11 1 0 -5.301503 2.598518 -2.728774 - 12 1 0 -5.673717 1.097277 -2.935951 - 13 8 0 -4.417809 -2.542398 1.104100 - 14 1 0 -4.265903 -1.706830 0.626715 - 15 1 0 -4.893679 -3.106945 0.474659 - 16 8 0 -3.973784 0.244082 0.030523 - 17 1 0 -4.180485 0.742764 -0.786923 - 18 1 0 -4.702576 0.447686 0.625129 - 19 8 0 3.167588 2.297351 0.772342 - 20 1 0 2.562992 3.059401 0.776916 - 21 1 0 3.447465 2.206249 1.702899 - 22 8 0 0.502025 -3.544774 -0.426249 - 23 1 0 0.009661 -2.721243 -0.254405 - 24 1 0 0.664549 -3.919105 0.454279 - 25 8 0 6.174342 -0.406086 -0.918034 - 26 1 0 5.592165 0.293148 -1.260661 - 27 1 0 7.076414 -0.042385 -0.936311 - 28 8 0 4.377080 -2.712265 -0.312459 - 29 1 0 3.899477 -1.871876 -0.181987 - 30 1 0 3.675665 -3.346179 -0.544744 - 31 8 0 5.885216 2.758386 -0.235676 - 32 1 0 4.952958 2.817555 0.036369 - 33 1 0 6.205565 3.665031 -0.329081 - 34 8 0 -6.900953 1.225206 0.416169 - 35 1 0 -6.597199 1.531157 -0.466269 - 36 1 0 -7.175403 2.038905 0.877971 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4621976 0.1199153 0.1032460 - Leave Link 202 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 762.0993396690 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3574 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.17D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 173 - GePol: Fraction of low-weight points (<1% of avg) = 4.84% - GePol: Cavity surface area = 459.571 Ang**2 - GePol: Cavity volume = 395.523 Ang**3 - Leave Link 301 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.32D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:02:27 2024, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999628 0.027041 0.000194 0.003594 Ang= 3.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.424314285503 - Leave Link 401 at Mon Mar 18 18:02:28 2024, MaxMem= 13421772800 cpu: 23.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 38320428. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2893. - Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3207 1078. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. - Iteration 1 A^-1*A deviation from orthogonality is 5.59D-15 for 1977 1822. - E= -917.075405144899 - DIIS: error= 1.43D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.075405144899 IErMin= 1 ErrMin= 1.43D-02 - ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-02 BMatP= 7.87D-02 - IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.70D-03 MaxDP=7.14D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.68D-03 CP: 1.01D+00 - E= -916.428512260766 Delta-E= 0.646892884133 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.17D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -917.075405144899 IErMin= 1 ErrMin= 1.43D-02 - ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D+00 BMatP= 7.87D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.946D+00 0.542D-01 - Coeff: 0.946D+00 0.542D-01 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=1.50D-03 MaxDP=5.91D-02 DE= 6.47D-01 OVMax= 9.19D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.33D-03 CP: 9.91D-01 2.50D-01 - E= -917.190215385872 Delta-E= -0.761703125105 Rises=F Damp=F - DIIS: error= 4.36D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.190215385872 IErMin= 3 ErrMin= 4.36D-03 - ErrMax= 4.36D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-02 BMatP= 7.87D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.402D-01 0.103D+00 0.937D+00 - Coeff: -0.402D-01 0.103D+00 0.937D+00 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.41D-04 MaxDP=1.46D-02 DE=-7.62D-01 OVMax= 1.77D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.00D-04 CP: 9.93D-01 3.52D-01 9.81D-01 - E= -917.199773135866 Delta-E= -0.009557749995 Rises=F Damp=F - DIIS: error= 1.70D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.199773135866 IErMin= 4 ErrMin= 1.70D-03 - ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-03 BMatP= 1.36D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-01 0.559D-01 0.502D+00 0.476D+00 - Coeff: -0.334D-01 0.559D-01 0.502D+00 0.476D+00 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=8.86D-05 MaxDP=4.90D-03 DE=-9.56D-03 OVMax= 5.66D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.37D-05 CP: 9.93D-01 3.54D-01 9.87D-01 7.59D-01 - E= -917.200644211745 Delta-E= -0.000871075879 Rises=F Damp=F - DIIS: error= 4.00D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.200644211745 IErMin= 5 ErrMin= 4.00D-04 - ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.70D-05 BMatP= 1.28D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.546D-02 0.451D-02 0.348D-01 0.195D+00 0.772D+00 - Coeff: -0.546D-02 0.451D-02 0.348D-01 0.195D+00 0.772D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=1.94D-05 MaxDP=1.01D-03 DE=-8.71D-04 OVMax= 1.15D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.19D-05 CP: 9.93D-01 3.55D-01 9.88D-01 8.16D-01 8.67D-01 - E= -917.200692344129 Delta-E= -0.000048132384 Rises=F Damp=F - DIIS: error= 3.72D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.200692344129 IErMin= 6 ErrMin= 3.72D-05 - ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.28D-07 BMatP= 6.70D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-03-0.166D-03-0.416D-02 0.391D-01 0.204D+00 0.762D+00 - Coeff: -0.133D-03-0.166D-03-0.416D-02 0.391D-01 0.204D+00 0.762D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=3.43D-06 MaxDP=1.81D-04 DE=-4.81D-05 OVMax= 2.08D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.90D-06 CP: 9.93D-01 3.55D-01 9.89D-01 8.24D-01 8.83D-01 - CP: 8.31D-01 - E= -917.200692870526 Delta-E= -0.000000526398 Rises=F Damp=F - DIIS: error= 2.61D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.200692870526 IErMin= 7 ErrMin= 2.61D-05 - ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-07 BMatP= 8.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.635D-04-0.194D-03-0.332D-02 0.177D-01 0.986D-01 0.446D+00 - Coeff-Com: 0.442D+00 - Coeff: 0.635D-04-0.194D-03-0.332D-02 0.177D-01 0.986D-01 0.446D+00 - Coeff: 0.442D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=1.06D-06 MaxDP=8.31D-05 DE=-5.26D-07 OVMax= 9.49D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.21D-07 CP: 9.93D-01 3.55D-01 9.89D-01 8.24D-01 8.84D-01 - CP: 8.39D-01 5.55D-01 - E= -917.200693029572 Delta-E= -0.000000159046 Rises=F Damp=F - DIIS: error= 3.13D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.200693029572 IErMin= 8 ErrMin= 3.13D-06 - ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-09 BMatP= 2.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D-04-0.172D-04-0.360D-03-0.946D-03-0.283D-02 0.121D-01 - Coeff-Com: 0.104D+00 0.888D+00 - Coeff: 0.235D-04-0.172D-04-0.360D-03-0.946D-03-0.283D-02 0.121D-01 - Coeff: 0.104D+00 0.888D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=2.29D-07 MaxDP=9.67D-06 DE=-1.59D-07 OVMax= 1.34D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 9.88D-08 CP: 9.93D-01 3.55D-01 9.89D-01 8.25D-01 8.85D-01 - CP: 8.48D-01 6.19D-01 9.85D-01 - E= -917.200693032509 Delta-E= -0.000000002936 Rises=F Damp=F - DIIS: error= 3.84D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.200693032509 IErMin= 9 ErrMin= 3.84D-07 - ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-10 BMatP= 3.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.499D-05-0.146D-05-0.332D-04-0.773D-03-0.348D-02-0.737D-02 - Coeff-Com: 0.221D-01 0.281D+00 0.709D+00 - Coeff: 0.499D-05-0.146D-05-0.332D-04-0.773D-03-0.348D-02-0.737D-02 - Coeff: 0.221D-01 0.281D+00 0.709D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=3.70D-08 MaxDP=2.15D-06 DE=-2.94D-09 OVMax= 2.34D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 2.99D-08 CP: 9.93D-01 3.55D-01 9.89D-01 8.25D-01 8.85D-01 - CP: 8.48D-01 6.22D-01 1.01D+00 8.86D-01 - E= -917.200693032566 Delta-E= -0.000000000058 Rises=F Damp=F - DIIS: error= 2.98D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -917.200693032566 IErMin=10 ErrMin= 2.98D-07 - ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-11 BMatP= 1.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.929D-06 0.305D-06 0.116D-04-0.398D-03-0.192D-02-0.568D-02 - Coeff-Com: 0.438D-02 0.952D-01 0.422D+00 0.486D+00 - Coeff: 0.929D-06 0.305D-06 0.116D-04-0.398D-03-0.192D-02-0.568D-02 - Coeff: 0.438D-02 0.952D-01 0.422D+00 0.486D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=1.47D-08 MaxDP=9.04D-07 DE=-5.76D-11 OVMax= 1.10D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 8.21D-09 CP: 9.93D-01 3.55D-01 9.89D-01 8.25D-01 8.85D-01 - CP: 8.48D-01 6.23D-01 1.02D+00 9.27D-01 6.33D-01 - E= -917.200693032590 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 2.72D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -917.200693032590 IErMin=11 ErrMin= 2.72D-08 - ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.80D-13 BMatP= 4.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.331D-06-0.403D-07 0.582D-05 0.176D-04 0.569D-04-0.931D-04 - Coeff-Com: -0.125D-02-0.113D-01-0.114D-01 0.668D-01 0.957D+00 - Coeff: -0.331D-06-0.403D-07 0.582D-05 0.176D-04 0.569D-04-0.931D-04 - Coeff: -0.125D-02-0.113D-01-0.114D-01 0.668D-01 0.957D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=2.90D-09 MaxDP=1.45D-07 DE=-2.34D-11 OVMax= 2.06D-07 - - Error on total polarization charges = 0.01875 - SCF Done: E(RB3LYP) = -917.200693033 A.U. after 11 cycles - NFock= 11 Conv=0.29D-08 -V/T= 2.0096 - KE= 9.085094918693D+02 PE=-3.687942789748D+03 EE= 1.100133265177D+03 - Leave Link 502 at Mon Mar 18 18:02:45 2024, MaxMem= 13421772800 cpu: 413.5 elap: 16.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 265 - Leave Link 701 at Mon Mar 18 18:02:46 2024, MaxMem= 13421772800 cpu: 39.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:02:46 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:02:48 2024, MaxMem= 13421772800 cpu: 49.6 elap: 1.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.23184635D+00 6.84012107D+00-7.39253822D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002722000 -0.001418556 -0.000827766 - 2 1 0.000075672 0.004215582 0.000203227 - 3 1 -0.002371372 0.000395461 0.000588981 - 4 8 -0.005743592 0.002010099 0.001773173 - 5 1 0.002169711 -0.000249559 -0.000273989 - 6 1 0.003347363 0.001547130 -0.000488056 - 7 8 -0.002663415 0.000319511 0.004162755 - 8 1 -0.002975351 -0.004350726 -0.001523421 - 9 1 0.004986519 0.001035312 -0.002403374 - 10 8 -0.009875341 -0.000765507 0.002543354 - 11 1 -0.001089947 -0.000484484 0.000367469 - 12 1 0.007952700 0.001494215 -0.007085243 - 13 8 -0.000493703 0.001156261 0.000460426 - 14 1 0.002332735 -0.001384418 0.001643752 - 15 1 -0.000127791 0.000198461 -0.000325657 - 16 8 -0.003734437 0.009466346 0.008082999 - 17 1 -0.002948697 -0.001021127 -0.001952447 - 18 1 0.006144589 -0.011255842 -0.006499113 - 19 8 0.001843340 0.002457123 -0.003918059 - 20 1 -0.001837358 0.000869244 0.000822620 - 21 1 -0.000643074 -0.001832521 0.003058241 - 22 8 -0.000580558 0.001040152 -0.001172728 - 23 1 0.002410208 -0.002312112 -0.000326664 - 24 1 -0.000187778 -0.000021691 0.000804980 - 25 8 -0.001549771 0.002201421 0.001747788 - 26 1 0.001491339 0.005247277 -0.002458656 - 27 1 0.003636121 -0.005031883 0.000078140 - 28 8 -0.005647475 -0.005750030 0.001052788 - 29 1 0.002058251 -0.000658339 -0.000338098 - 30 1 0.001735747 0.001437148 -0.001567563 - 31 8 -0.003923579 0.003715281 0.002651582 - 32 1 -0.000672745 -0.005043531 -0.001284431 - 33 1 0.003432733 -0.000082588 -0.000219219 - 34 8 0.006055275 0.004763904 0.002732540 - 35 1 -0.001219730 -0.002541219 -0.001949245 - 36 1 -0.004108589 0.000634203 0.001838913 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011255842 RMS 0.003329924 - Leave Link 716 at Mon Mar 18 18:02:48 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.009220268 RMS 0.001815512 - Search for a local minimum. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .18155D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 15 16 - DE= -1.00D-02 DEPred=-1.00D-02 R= 9.97D-01 - TightC=F SS= 1.41D+00 RLast= 4.17D+00 DXNew= 4.5028D+00 1.2518D+01 - Trust test= 9.97D-01 RLast= 4.17D+00 DXMaxT set to 3.00D+00 - ITU= 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00181 0.00242 0.00295 0.00393 - Eigenvalues --- 0.00436 0.00437 0.00476 0.00618 0.00705 - Eigenvalues --- 0.00752 0.00769 0.00778 0.00842 0.00910 - Eigenvalues --- 0.00981 0.01107 0.01204 0.01294 0.01384 - Eigenvalues --- 0.01416 0.01425 0.01426 0.01446 0.01453 - Eigenvalues --- 0.01525 0.02183 0.02288 0.02642 0.02774 - Eigenvalues --- 0.03268 0.03739 0.04137 0.04562 0.05103 - Eigenvalues --- 0.05159 0.05373 0.05570 0.05808 0.06080 - Eigenvalues --- 0.06367 0.06528 0.06839 0.07110 0.07656 - Eigenvalues --- 0.08188 0.08423 0.08833 0.09063 0.09519 - Eigenvalues --- 0.09863 0.10598 0.10944 0.11164 0.11800 - Eigenvalues --- 0.12130 0.12781 0.13535 0.14060 0.14387 - Eigenvalues --- 0.14786 0.15002 0.15535 0.15778 0.16011 - Eigenvalues --- 0.16046 0.16143 0.16574 0.16762 0.17080 - Eigenvalues --- 0.17794 0.18087 0.18859 0.19127 0.22729 - Eigenvalues --- 0.24537 0.34101 0.41424 0.42587 0.44409 - Eigenvalues --- 0.48068 0.48269 0.49915 0.50368 0.50941 - Eigenvalues --- 0.51177 0.51913 0.52447 0.53081 0.53360 - Eigenvalues --- 0.53374 0.53376 0.53377 0.53384 0.53394 - Eigenvalues --- 0.53468 0.53519 0.54193 0.54868 0.60577 - Eigenvalues --- 0.60912 0.75936 - RFO step: Lambda=-6.16818576D-03 EMin= 1.31212845D-05 - Quartic linear search produced a step of 0.16393. - Iteration 1 RMS(Cart)= 0.12543620 RMS(Int)= 0.01545877 - Iteration 2 RMS(Cart)= 0.04261583 RMS(Int)= 0.00301209 - Iteration 3 RMS(Cart)= 0.00414150 RMS(Int)= 0.00196704 - Iteration 4 RMS(Cart)= 0.00005777 RMS(Int)= 0.00196667 - Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00196667 - ITry= 1 IFail=0 DXMaxC= 9.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84979 -0.00256 0.00072 -0.00555 -0.00442 1.84537 - R2 1.83427 -0.00149 0.00012 -0.00459 -0.00483 1.82944 - R3 3.93620 -0.00327 0.02565 -0.00685 0.01880 3.95500 - R4 3.83191 -0.00344 -0.02254 -0.07451 -0.09684 3.73507 - R5 4.84560 -0.00174 0.03800 0.02796 0.06520 4.91080 - R6 4.71957 -0.00002 0.07257 0.06440 0.13760 4.85717 - R7 1.83203 0.00187 -0.00061 0.00376 0.00280 1.83484 - R8 1.83866 -0.00203 -0.00031 -0.00530 -0.00561 1.83305 - R9 3.81007 -0.00204 0.02770 0.01383 0.04122 3.85128 - R10 4.26242 0.00025 0.06397 0.05592 0.11941 4.38183 - R11 4.37809 0.00113 0.04347 0.04107 0.08400 4.46209 - R12 4.61633 -0.00243 0.02768 0.00713 0.03613 4.65245 - R13 1.83951 -0.00345 0.00007 -0.00756 -0.00685 1.83266 - R14 1.83583 -0.00206 0.00012 -0.00541 -0.00484 1.83099 - R15 6.26704 0.00063 0.06848 0.07059 0.13863 6.40567 - R16 4.99623 0.00150 0.05037 0.05984 0.11107 5.10730 - R17 1.83591 -0.00095 -0.00080 -0.00350 -0.00430 1.83161 - R18 1.85631 -0.00798 0.00198 -0.01548 -0.00841 1.84790 - R19 4.26073 -0.00118 0.02401 0.00564 0.03163 4.29236 - R20 3.94731 -0.00050 0.00021 -0.04446 -0.03862 3.90869 - R21 5.04964 -0.00290 0.07693 0.02787 0.09987 5.14950 - R22 1.84105 0.00019 -0.00005 0.00025 0.00020 1.84125 - R23 1.83348 -0.00027 -0.00053 -0.00095 -0.00148 1.83200 - R24 4.15423 -0.00032 0.02881 0.01554 0.04353 4.19776 - R25 1.85119 -0.00449 -0.00151 -0.01335 -0.01399 1.83719 - R26 1.81861 0.00922 -0.00347 0.01657 0.01038 1.82898 - R27 4.61134 -0.00317 0.00062 -0.03967 -0.04156 4.56978 - R28 1.83826 -0.00118 -0.00021 -0.00273 -0.00283 1.83543 - R29 1.84436 -0.00296 0.00030 -0.00567 -0.00472 1.83964 - R30 3.77937 -0.00145 -0.00840 -0.02544 -0.03248 3.74689 - R31 4.39845 0.00012 0.04677 0.04567 0.09104 4.48949 - R32 1.84203 0.00101 -0.00084 0.00030 -0.00054 1.84149 - R33 1.83398 -0.00061 -0.00061 -0.00210 -0.00271 1.83127 - R34 1.83727 -0.00230 -0.00060 -0.00464 -0.00524 1.83203 - R35 1.83833 -0.00370 -0.00146 -0.00905 -0.01051 1.82782 - R36 5.64245 0.00478 0.07862 0.07444 0.15149 5.79394 - R37 5.29977 -0.00077 0.06498 0.04400 0.11053 5.41030 - R38 1.84322 -0.00034 -0.00109 -0.00473 -0.00540 1.83782 - R39 1.83973 -0.00257 -0.00039 -0.00632 -0.00671 1.83301 - R40 1.83859 0.00419 -0.00069 0.00734 0.00665 1.84524 - R41 1.82567 0.00311 -0.00006 0.00721 0.00714 1.83281 - R42 1.85595 -0.00651 -0.00276 -0.01613 -0.01889 1.83706 - R43 1.84255 -0.00445 -0.00303 -0.01184 -0.01487 1.82768 - A1 1.82041 0.00172 -0.00160 0.00513 0.00216 1.82257 - A2 2.30500 0.00038 -0.00113 -0.00574 -0.00665 2.29835 - A3 2.12754 -0.00205 0.00668 0.00270 0.00975 2.13729 - A4 2.76661 0.00239 -0.00838 0.00565 -0.00188 2.76473 - A5 2.92876 -0.00020 0.00679 0.01058 0.01665 2.94541 - A6 2.40958 0.00044 0.00334 0.00287 0.00571 2.41528 - A7 1.33081 0.00003 -0.01232 -0.01056 -0.02415 1.30667 - A8 3.09988 0.00146 0.00724 0.01765 0.02533 3.12522 - A9 1.84791 -0.00133 0.00526 -0.00577 0.00120 1.84911 - A10 1.97495 0.00070 -0.00409 0.00374 -0.00005 1.97489 - A11 2.52891 -0.00047 -0.01133 -0.01114 -0.02255 2.50635 - A12 2.92495 0.00002 0.00908 0.01370 0.02224 2.94719 - A13 2.30957 0.00081 0.00542 0.01197 0.01586 2.32543 - A14 0.89411 -0.00069 -0.00614 -0.01467 -0.01984 0.87427 - A15 1.85966 -0.00360 0.00413 -0.01759 -0.01390 1.84576 - A16 1.30505 0.00078 0.00011 0.00654 0.00560 1.31065 - A17 3.11727 0.00296 -0.00027 0.01152 0.00942 3.12669 - A18 1.79513 -0.00054 -0.00366 -0.00833 -0.01104 1.78408 - A19 1.57500 -0.00318 -0.01552 -0.03958 -0.05657 1.51842 - A20 1.85021 -0.00288 0.00371 -0.01307 -0.00947 1.84074 - A21 2.16258 -0.00088 -0.01636 -0.02162 -0.05083 2.11175 - A22 2.27573 -0.00142 -0.03090 -0.03407 -0.07072 2.20501 - A23 1.78122 0.00336 0.00948 0.02070 0.03246 1.81367 - A24 1.25985 0.00216 -0.01037 -0.00582 -0.01861 1.24124 - A25 1.83136 0.00050 0.00001 0.00259 0.00260 1.83396 - A26 2.00283 -0.00145 -0.00972 -0.01843 -0.02674 1.97609 - A27 1.56739 0.00184 -0.00534 0.00150 -0.00455 1.56284 - A28 2.51486 -0.00041 0.00348 0.00496 0.00705 2.52191 - A29 2.11821 0.00081 -0.01414 -0.01073 -0.01964 2.09857 - A30 2.34038 0.00082 0.01152 0.02414 0.03334 2.37372 - A31 1.82150 -0.00163 0.00217 -0.01449 -0.01639 1.80512 - A32 2.70161 -0.00026 0.01109 0.00964 0.01965 2.72126 - A33 1.20539 -0.00223 -0.01053 -0.03072 -0.03941 1.16598 - A34 2.20149 0.00007 0.00663 -0.00178 0.00091 2.20240 - A35 1.98840 0.00095 0.00115 0.00576 0.00417 1.99257 - A36 1.07831 0.00072 0.00269 0.00134 0.00389 1.08220 - A37 2.06030 -0.00020 -0.02358 -0.02373 -0.05014 2.01016 - A38 1.79723 -0.00089 0.01165 -0.00237 0.00916 1.80639 - A39 2.09090 -0.00040 -0.00477 -0.00522 -0.01671 2.07419 - A40 1.11123 -0.00111 -0.01274 -0.01558 -0.02703 1.08420 - A41 1.57359 -0.00029 -0.02439 -0.01926 -0.04303 1.53056 - A42 3.00271 -0.00177 -0.00881 -0.02615 -0.03594 2.96677 - A43 1.82024 0.00031 0.00001 0.00474 0.00252 1.82276 - A44 1.93136 -0.00017 0.00681 -0.00026 0.00550 1.93686 - A45 2.03736 0.00094 0.01252 0.01734 0.02799 2.06536 - A46 1.82400 0.00101 -0.00036 0.00782 0.00746 1.83146 - A47 1.99456 -0.00010 -0.00794 -0.01262 -0.02039 1.97417 - A48 1.85433 -0.00449 0.00381 -0.03278 -0.02970 1.82464 - A49 1.84058 0.00232 -0.00722 0.02046 0.01214 1.85272 - A50 1.55346 0.00192 0.00013 0.00453 0.00500 1.55846 - A51 2.58818 0.00219 0.00374 0.01305 0.01722 2.60540 - A52 2.83214 0.00227 0.00121 0.02227 0.02348 2.85563 - A53 2.66421 0.00127 0.00917 0.02999 0.03797 2.70218 - A54 1.81332 0.00121 -0.00022 -0.02142 -0.01833 1.79499 - A55 1.85056 -0.00193 -0.02248 -0.02437 -0.04664 1.80392 - A56 2.83378 -0.00117 0.01091 0.01213 0.02344 2.85722 - A57 1.86261 -0.00265 0.00232 -0.01338 -0.01106 1.85155 - A58 2.80069 0.00159 0.01810 0.02935 0.04651 2.84721 - A59 2.50478 0.00180 0.02178 0.02452 0.04627 2.55105 - A60 1.82620 0.00177 -0.00110 0.01183 0.01073 1.83693 - A61 1.61469 -0.00124 0.01219 0.01437 0.02460 1.63929 - A62 2.86477 -0.00278 -0.00268 -0.01506 -0.01749 2.84728 - A63 1.64381 0.00011 0.00096 0.00823 0.00971 1.65352 - A64 2.66101 0.00029 0.00602 0.00327 0.00996 2.67097 - A65 1.26606 -0.00139 -0.01577 -0.03034 -0.04412 1.22194 - A66 3.82286 -0.00063 0.00116 -0.00204 0.00115 3.82401 - A67 3.08637 0.00045 0.01894 0.02408 0.04190 3.12827 - A68 3.07785 0.00023 0.00777 0.03024 0.03809 3.11594 - A69 3.16678 -0.00014 -0.00554 -0.00917 -0.01834 3.14844 - D1 3.02089 0.00148 -0.00516 0.03712 0.03240 3.05328 - D2 0.14594 0.00158 -0.02098 0.02717 0.00673 0.15267 - D3 1.11079 -0.00042 0.01749 -0.01332 0.00357 1.11436 - D4 2.99914 -0.00028 0.03139 0.00297 0.03402 3.03316 - D5 -2.26330 -0.00011 0.02953 -0.00632 0.02324 -2.24006 - D6 -0.37495 0.00002 0.04344 0.00998 0.05369 -0.32126 - D7 -0.47211 0.00313 -0.04832 0.23881 0.19068 -0.28143 - D8 2.93256 0.00063 -0.02376 0.14160 0.11784 3.05040 - D9 2.97496 0.00270 -0.06476 0.22743 0.16267 3.13763 - D10 0.09644 0.00019 -0.04020 0.13023 0.08983 0.18627 - D11 -2.88742 -0.00032 0.00067 0.01353 0.01297 -2.87445 - D12 2.85288 0.00039 -0.03075 0.00012 -0.02680 2.82609 - D13 -1.43729 0.00006 -0.03349 -0.00732 -0.04172 -1.47901 - D14 0.40986 0.00162 0.01195 0.04468 0.05542 0.46528 - D15 -0.97525 -0.00031 -0.00171 -0.02940 -0.03141 -1.00666 - D16 2.63661 0.00006 0.01610 0.00384 0.02024 2.65685 - D17 0.31998 0.00001 -0.02278 -0.03230 -0.05417 0.26581 - D18 -1.64398 -0.00064 -0.03052 -0.00934 -0.04049 -1.68447 - D19 1.47797 0.00004 -0.02861 -0.00228 -0.02933 1.44863 - D20 1.12558 -0.00023 -0.00083 -0.00128 -0.00213 1.12346 - D21 2.89546 0.00026 0.00919 0.00824 0.01772 2.91318 - D22 -1.54071 -0.00005 0.01676 0.03020 0.04677 -1.49394 - D23 0.22917 0.00045 0.02677 0.03972 0.06661 0.29578 - D24 1.66462 -0.00028 0.00898 -0.00003 0.00869 1.67330 - D25 -2.84869 0.00021 0.01900 0.00948 0.02853 -2.82016 - D26 -1.59429 -0.00034 0.03339 0.00889 0.04208 -1.55221 - D27 -2.43936 0.00005 0.00470 -0.00056 0.00420 -2.43516 - D28 2.03457 -0.00067 0.02528 0.03091 0.05448 2.08905 - D29 -0.95640 -0.00034 0.01487 0.00524 0.01878 -0.93762 - D30 1.71248 -0.00036 0.00327 -0.00268 0.00173 1.71422 - D31 -2.90491 -0.00105 0.01031 0.00263 0.01222 -2.89270 - D32 -0.23603 -0.00107 -0.00129 -0.00529 -0.00483 -0.24087 - D33 1.21124 0.00036 0.03454 0.04804 0.08197 1.29322 - D34 -2.02924 0.00022 0.01331 0.02982 0.04386 -1.98538 - D35 -2.20401 0.00026 0.04509 0.06275 0.10726 -2.09675 - D36 0.83870 0.00012 0.02386 0.04452 0.06914 0.90784 - D37 3.04964 -0.00078 -0.00873 -0.00201 -0.00974 3.03990 - D38 -0.09980 0.00019 -0.00620 0.00143 -0.00347 -0.10328 - D39 1.90140 -0.00060 -0.04925 -0.06590 -0.11454 1.78686 - D40 -0.92338 -0.00073 -0.27545 -0.05356 -0.32822 -1.25160 - D41 -2.30887 -0.00038 0.05960 0.02786 0.08849 -2.22038 - D42 0.29902 -0.00008 0.02185 0.00271 0.02373 0.32276 - D43 2.14744 0.00058 0.03306 0.02009 0.05456 2.20200 - D44 -0.50055 -0.00020 0.01406 -0.03150 -0.01732 -0.51787 - D45 0.51805 -0.00053 0.28515 0.01450 0.30044 0.81850 - D46 3.12595 -0.00022 0.24740 -0.01066 0.23569 -2.92155 - D47 -1.30882 0.00043 0.25861 0.00672 0.26651 -1.04231 - D48 2.32638 -0.00035 0.23961 -0.04487 0.19463 2.52101 - D49 0.37577 -0.00017 0.02768 0.00355 0.03032 0.40609 - D50 2.48189 0.00002 -0.03583 -0.03063 -0.06132 2.42057 - D51 -1.72603 -0.00144 -0.03167 -0.04328 -0.07724 -1.80327 - D52 0.26248 0.00053 0.01956 0.01637 0.03447 0.29695 - D53 -2.08029 -0.00026 0.03263 0.02073 0.04731 -2.03299 - D54 -2.41555 0.00003 0.04432 0.04087 0.08081 -2.33474 - D55 0.00936 0.00013 -0.01771 -0.01634 -0.03366 -0.02430 - D56 -0.32589 0.00042 -0.00601 0.00380 -0.00016 -0.32605 - D57 -1.97555 0.00041 -0.01877 -0.01243 -0.03001 -2.00557 - D58 2.05482 -0.00023 0.01137 0.01510 0.02528 2.08010 - D59 0.51843 -0.00048 0.00671 0.00821 0.01256 0.53099 - D60 2.35051 -0.00076 0.00045 -0.00429 -0.00803 2.34247 - D61 2.87763 -0.00062 -0.02181 -0.02245 -0.04462 2.83301 - D62 -1.57348 -0.00090 -0.02807 -0.03494 -0.06521 -1.63869 - D63 2.65908 0.00008 0.00343 0.01472 0.02210 2.68118 - D64 -0.40925 0.00010 0.01939 0.02621 0.04653 -0.36272 - D65 -0.71330 -0.00064 -0.02046 -0.03947 -0.06094 -0.77424 - D66 -2.83212 0.00009 -0.02438 -0.02768 -0.05020 -2.88231 - D67 2.34116 -0.00069 -0.03890 -0.05577 -0.09542 2.24574 - D68 0.22234 0.00005 -0.04283 -0.04398 -0.08467 0.13767 - D69 -1.56424 0.00246 0.06100 0.08692 0.14898 -1.41526 - D70 -1.22879 0.00059 0.05064 0.07206 0.12051 -1.10828 - D71 1.48295 0.00157 0.06262 0.08647 0.15151 1.63447 - D72 -0.15420 0.00027 0.05070 0.05080 0.10163 -0.05257 - D73 0.18125 -0.00160 0.04034 0.03594 0.07316 0.25440 - D74 2.89299 -0.00062 0.05232 0.05035 0.10416 2.99715 - D75 0.41531 0.00006 0.02511 0.01769 0.04136 0.45666 - D76 -0.11745 0.00020 -0.00818 -0.00038 -0.00784 -0.12529 - D77 -1.56507 0.00106 0.02278 0.02943 0.05321 -1.51186 - D78 2.91785 -0.00115 -0.01557 -0.02388 -0.04078 2.87707 - D79 -0.72537 -0.00068 -0.02121 -0.04925 -0.07145 -0.79682 - D80 -2.45807 0.00001 0.02953 0.02484 0.05328 -2.40479 - D81 3.06800 0.00048 0.02525 0.00080 0.02752 3.09552 - D82 1.49453 0.00068 0.04692 0.03123 0.07835 1.57288 - D83 0.87476 0.00036 -0.02973 0.02785 -0.00222 0.87255 - D84 -2.24857 -0.00171 -0.01217 -0.04795 -0.06110 -2.30967 - D85 -0.44415 0.00397 -0.00947 0.09113 0.08205 -0.36211 - D86 2.17089 -0.00016 0.01743 0.03260 0.05067 2.22156 - D87 0.23425 0.00079 -0.03480 0.04991 0.01519 0.24944 - D88 -2.82775 -0.00035 -0.01535 -0.01775 -0.03407 -2.86182 - D89 -2.12329 -0.00009 -0.00006 -0.01412 -0.01321 -2.13650 - D90 2.43565 0.00106 0.03052 0.02517 0.05621 2.49186 - D91 -3.08177 -0.00210 0.00531 -0.00977 -0.00784 -3.08960 - D92 2.08387 0.00118 0.04104 0.04311 0.08700 2.17087 - Item Value Threshold Converged? - Maximum Force 0.009220 0.000450 NO - RMS Force 0.001816 0.000300 NO - Maximum Displacement 0.955177 0.001800 NO - RMS Displacement 0.169150 0.001200 NO - Predicted change in Energy=-4.292022D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:02:48 2024, MaxMem= 13421772800 cpu: 2.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.108524 3.337173 -0.112086 - 2 1 0 -0.214394 3.433990 -0.492562 - 3 1 0 -1.311993 2.395859 -0.210772 - 4 8 0 -1.466064 -0.197717 -0.158059 - 5 1 0 -0.566662 -0.003461 -0.468047 - 6 1 0 -1.539138 -1.164825 -0.141394 - 7 8 0 0.908654 1.130369 -2.086105 - 8 1 0 1.797553 1.132620 -1.698328 - 9 1 0 0.746274 0.217241 -2.366510 - 10 8 0 1.880971 -4.470696 2.016703 - 11 1 0 2.687030 -4.129213 2.432750 - 12 1 0 1.268608 -4.663935 2.754197 - 13 8 0 -2.697306 -3.690013 -0.929509 - 14 1 0 -1.829614 -3.473498 -0.542753 - 15 1 0 -3.147672 -4.222681 -0.256249 - 16 8 0 0.120963 -2.982490 -0.179712 - 17 1 0 0.652104 -3.177217 0.610950 - 18 1 0 0.366932 -3.687942 -0.795004 - 19 8 0 1.429173 4.336741 -1.117328 - 20 1 0 2.204808 3.760599 -1.216389 - 21 1 0 1.208996 4.605820 -2.026621 - 22 8 0 -3.969278 1.185798 0.787710 - 23 1 0 -3.154285 0.744676 0.486376 - 24 1 0 -4.506201 1.291820 -0.012016 - 25 8 0 -1.094298 7.209647 0.478925 - 26 1 0 -0.274391 6.703381 0.585296 - 27 1 0 -0.800695 8.119651 0.333165 - 28 8 0 -3.383442 5.181731 0.697683 - 29 1 0 -2.560862 4.751831 0.407222 - 30 1 0 -3.874268 4.452878 1.108467 - 31 8 0 1.904767 6.981727 0.052421 - 32 1 0 1.934267 6.073512 -0.304998 - 33 1 0 2.825862 7.281626 0.100562 - 34 8 0 1.475179 -5.675622 -0.713740 - 35 1 0 1.754434 -5.412239 0.179388 - 36 1 0 2.295053 -5.859161 -1.192833 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.976527 0.000000 - 3 H 0.968096 1.536829 0.000000 - 4 O 3.553223 3.855887 2.598683 0.000000 - 5 H 3.402963 3.455541 2.525558 0.970954 0.000000 - 6 H 4.522640 4.798684 3.568596 0.970009 1.549574 - 7 O 3.582700 3.017828 3.170112 3.334735 2.465814 - 8 H 3.977625 3.286047 3.671222 3.846222 2.897203 - 9 H 4.272784 3.844742 3.691889 3.153393 2.318765 - 10 O 8.627377 8.554006 7.893430 5.847271 5.667546 - 11 H 8.753818 8.612650 8.096725 6.278307 6.001913 - 12 H 8.825194 8.849696 8.080299 5.992226 5.955761 - 13 O 7.250775 7.556930 6.282795 3.782489 4.282903 - 14 H 6.862265 7.094000 5.901482 3.318268 3.693479 - 15 H 7.831365 8.202717 6.868541 4.363230 4.950584 - 16 O 6.438505 6.432849 5.566054 3.205321 3.070924 - 17 H 6.786742 6.758447 5.965910 3.735697 3.566840 - 18 H 7.210796 7.152015 6.338197 3.993400 3.814957 - 19 O 2.906812 1.976513 3.478916 5.464787 4.821024 - 20 H 3.518088 2.546200 3.904058 5.501239 4.733837 - 21 H 3.262791 2.398449 3.812691 5.807015 5.179535 - 22 O 3.690794 4.559892 3.085835 3.012419 3.816943 - 23 H 3.356238 4.102888 2.570304 2.038011 2.857696 - 24 H 3.967076 4.820729 3.385465 3.388581 4.172012 - 25 O 3.917340 3.996700 4.867816 7.443991 7.294113 - 26 H 3.537439 3.443006 4.501676 7.042571 6.795342 - 27 H 4.813015 4.793850 5.772269 8.358387 8.165884 - 28 O 3.038646 3.809744 3.588492 5.774694 6.014931 - 29 H 2.092898 2.837645 2.737187 5.100602 5.230270 - 30 H 3.222404 4.122634 3.540759 5.388095 5.769282 - 31 O 4.731782 4.168248 5.607763 7.934180 7.427766 - 32 H 4.096748 3.408665 4.906344 7.135275 6.573494 - 33 H 5.575242 4.939560 6.410108 8.627171 8.056365 - 34 O 9.395104 9.267610 8.553952 6.242366 6.033480 - 35 H 9.210521 9.087550 8.397714 6.138137 5.921279 - 36 H 9.865338 9.651443 9.062040 6.875224 6.557739 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.878338 0.000000 - 8 H 4.340024 0.969804 0.000000 - 9 H 3.476256 0.968916 1.545826 0.000000 - 10 O 5.223342 7.010732 6.723508 6.517426 0.000000 - 11 H 5.768388 7.158622 6.748619 6.759518 0.969245 - 12 H 5.339630 7.558575 7.328357 7.093684 0.977869 - 13 O 2.887741 6.129987 6.637216 5.402763 5.500022 - 14 H 2.361236 5.574553 5.975619 4.856217 4.616671 - 15 H 3.457029 6.961127 7.430618 6.271277 5.524044 - 16 O 2.461972 4.601130 4.695879 3.925732 3.183806 - 17 H 3.068759 5.088735 5.021903 4.516246 2.271419 - 18 H 3.228998 5.017622 5.108864 4.226580 3.287964 - 19 O 6.326970 3.389733 3.277141 4.358565 9.359338 - 20 H 6.279535 3.058518 2.702664 4.000687 8.849405 - 21 H 6.663832 3.488911 3.537978 4.425976 9.959074 - 22 O 3.506315 5.661811 6.280092 5.755314 8.229930 - 23 H 2.578564 4.824302 5.426245 4.861225 7.409170 - 24 H 3.854258 5.800738 6.527351 5.855498 8.838453 - 25 O 8.409189 6.895565 7.073435 7.770325 12.151024 - 26 H 8.002270 6.292411 6.367202 7.198953 11.469721 - 27 H 9.325878 7.591100 7.726348 8.492906 12.982391 - 28 O 6.662153 6.525725 6.998491 7.147727 11.073536 - 29 H 6.029238 5.600822 6.043824 6.260451 10.362205 - 30 H 6.210763 6.642341 7.146451 7.166973 10.657290 - 31 O 8.846715 6.309035 6.106444 7.276786 11.619680 - 32 H 8.030244 5.353399 5.135413 6.321160 10.796918 - 33 H 9.510746 6.804054 6.488735 7.766381 11.944935 - 34 O 5.455362 6.966050 6.886617 6.163504 3.011948 - 35 H 5.384333 6.975209 6.809028 6.260114 2.068391 - 36 H 6.151693 7.181474 7.027662 6.379568 3.521423 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.549573 0.000000 - 13 O 6.363077 5.499699 0.000000 - 14 H 5.448270 4.678248 0.974345 0.000000 - 15 H 6.425199 5.362930 0.969455 1.542931 0.000000 - 16 O 3.837268 3.571018 3.000904 2.043927 3.496842 - 17 H 2.892434 2.680283 3.722166 2.752769 4.035260 - 18 H 3.999495 3.789777 3.067190 2.221358 3.595642 - 19 O 9.265939 9.799319 9.027285 8.482315 9.744365 - 20 H 8.706198 9.360278 8.923264 8.310386 9.659382 - 21 H 9.918234 10.430154 9.234917 8.758446 10.002859 - 22 O 8.675363 8.094559 5.323559 5.296917 5.569248 - 23 H 7.852650 7.345615 4.677609 4.539477 5.022566 - 24 H 9.333115 8.744791 5.378899 5.491271 5.684625 - 25 O 12.111384 12.318366 11.106570 10.757049 11.638511 - 26 H 11.381045 11.674795 10.779043 10.356644 11.328846 - 27 H 12.907639 13.174349 12.027454 11.671633 12.577315 - 28 O 11.249656 11.081875 9.045793 8.880656 9.455608 - 29 H 10.512662 10.432150 8.548110 8.312233 9.018115 - 30 H 10.883779 10.595937 8.476158 8.350723 8.812248 - 31 O 11.389946 11.971872 11.663160 11.118074 12.294762 - 32 H 10.590444 11.184566 10.824412 10.264926 11.482162 - 33 H 11.647558 12.335446 12.326527 11.737120 12.967632 - 34 O 3.709496 3.618394 4.625887 3.974952 4.867349 - 35 H 2.755636 2.725001 4.900379 4.138310 5.063148 - 36 H 4.036238 4.249847 5.449605 4.809040 5.760079 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.972201 0.000000 - 18 H 0.967857 1.522783 0.000000 - 19 O 7.494109 7.749215 8.101097 0.000000 - 20 H 7.133467 7.340528 7.683496 0.971268 0.000000 - 21 H 7.885260 8.236660 8.426887 0.973496 1.537047 - 22 O 5.919510 6.358012 6.712752 6.534592 6.983219 - 23 H 5.006265 5.466750 5.804223 6.040106 6.380837 - 24 H 6.301467 6.853356 7.011314 6.761799 7.251416 - 25 O 10.285442 10.533484 11.068673 4.143612 5.064990 - 26 H 9.724074 9.923974 10.502195 3.376691 4.248818 - 27 H 11.152131 11.393288 11.918698 4.624571 5.516838 - 28 O 8.927775 9.282519 9.744974 5.212441 6.075510 - 29 H 8.207094 8.557713 9.013716 4.291495 5.131302 - 30 H 8.538499 8.885602 9.374643 5.752751 6.545179 - 31 O 10.125288 10.251110 10.813181 2.930948 3.474992 - 32 H 9.236608 9.383969 9.898617 1.982769 2.500678 - 33 H 10.618243 10.694536 11.277401 3.479417 3.810209 - 34 O 3.061380 2.945213 2.277210 10.020599 9.477726 - 35 H 2.949723 2.529170 2.418223 9.840218 9.289349 - 36 H 3.745440 3.625705 2.930889 10.232881 9.620212 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.814068 0.000000 - 23 H 6.345219 0.974476 0.000000 - 24 H 6.906859 0.969066 1.541246 0.000000 - 25 O 4.285188 6.681887 6.785238 6.848561 0.000000 - 26 H 3.663646 6.643559 6.618892 6.895650 0.969468 - 27 H 4.685559 7.637071 7.742940 7.776195 0.967241 - 28 O 5.370659 4.039652 4.447990 4.110434 3.066020 - 29 H 4.489625 3.852921 4.051630 3.991463 2.863008 - 30 H 5.974256 3.284163 3.828333 3.412787 3.965392 - 31 O 3.232870 8.284796 8.042582 8.572030 3.037803 - 32 H 2.375736 7.741808 7.410541 8.026832 3.328294 - 33 H 3.781415 9.154519 8.868073 9.468347 3.939034 - 34 O 10.368343 8.886818 8.005775 9.209482 13.192984 - 35 H 10.272560 8.755857 7.880189 9.174781 12.942837 - 36 H 10.554172 9.633059 8.725003 9.939211 13.604272 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.531793 0.000000 - 28 O 3.463271 3.928719 0.000000 - 29 H 3.011346 3.800774 0.972533 0.000000 - 30 H 4.277567 4.846975 0.969990 1.518602 0.000000 - 31 O 2.260567 2.948426 5.623300 5.004015 6.395901 - 32 H 2.463235 3.474760 5.484402 4.739227 6.193820 - 33 H 3.190752 3.729384 6.581912 5.959085 7.342303 - 34 O 12.569335 14.020883 11.978331 11.237346 11.598428 - 35 H 12.291019 13.771870 11.785525 11.044546 11.395877 - 36 H 12.945317 14.398594 12.558688 11.778507 12.234977 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.976460 0.000000 - 33 H 0.969882 1.555301 0.000000 - 34 O 12.687790 11.765201 13.052881 0.000000 - 35 H 12.395528 11.497367 12.739246 0.972128 0.000000 - 36 H 12.907028 11.971094 13.214950 0.967166 1.541103 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.23D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.399256 -0.488159 0.059642 - 2 1 0 2.427722 0.449963 0.329313 - 3 1 0 1.476578 -0.749385 0.192442 - 4 8 0 -1.097552 -1.105728 0.187436 - 5 1 0 -0.972477 -0.163436 0.385414 - 6 1 0 -2.056202 -1.253707 0.190407 - 7 8 0 0.047583 1.577612 1.802619 - 8 1 0 -0.019306 2.411058 1.311281 - 9 1 0 -0.849807 1.381034 2.110591 - 10 8 0 -5.619540 1.620610 -2.324394 - 11 1 0 -5.341884 2.394495 -2.837664 - 12 1 0 -5.766505 0.911158 -2.981132 - 13 8 0 -4.483282 -2.497714 1.139501 - 14 1 0 -4.334910 -1.668820 0.649329 - 15 1 0 -4.981010 -3.064948 0.530932 - 16 8 0 -3.996127 0.255700 0.050090 - 17 1 0 -4.232657 0.671623 -0.796218 - 18 1 0 -4.717232 0.519367 0.639356 - 19 8 0 3.202540 2.220622 0.742868 - 20 1 0 2.568621 2.956397 0.754836 - 21 1 0 3.489504 2.132414 1.668917 - 22 8 0 0.472639 -3.591755 -0.467421 - 23 1 0 -0.029301 -2.782439 -0.260858 - 24 1 0 0.621189 -4.019068 0.389565 - 25 8 0 6.258018 -0.250185 -0.571928 - 26 1 0 5.689967 0.510053 -0.769979 - 27 1 0 7.143013 0.127242 -0.472487 - 28 8 0 4.411820 -2.696763 -0.492647 - 29 1 0 3.920463 -1.880389 -0.297912 - 30 1 0 3.722105 -3.287453 -0.833616 - 31 8 0 5.800848 2.752269 -0.504770 - 32 1 0 4.893742 2.755246 -0.143352 - 33 1 0 6.028898 3.681053 -0.666098 - 34 8 0 -6.784439 1.455217 0.448238 - 35 1 0 -6.545035 1.644391 -0.474763 - 36 1 0 -7.029595 2.310335 0.827819 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4614098 0.1191658 0.1032373 - Leave Link 202 at Mon Mar 18 18:02:48 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 762.3782986497 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3597 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.29D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 199 - GePol: Fraction of low-weight points (<1% of avg) = 5.53% - GePol: Cavity surface area = 457.763 Ang**2 - GePol: Cavity volume = 394.438 Ang**3 - Leave Link 301 at Mon Mar 18 18:02:49 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.21D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:02:49 2024, MaxMem= 13421772800 cpu: 10.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:02:49 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999994 0.003254 -0.000819 0.000125 Ang= 0.38 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.427864140506 - Leave Link 401 at Mon Mar 18 18:02:50 2024, MaxMem= 13421772800 cpu: 23.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 38815227. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2540. - Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2739 1551. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2540. - Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2856 180. - E= -917.187658769788 - DIIS: error= 5.63D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.187658769788 IErMin= 1 ErrMin= 5.63D-03 - ErrMax= 5.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 - IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.557 Goal= None Shift= 0.000 - GapD= 0.557 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.95D-04 MaxDP=2.66D-02 OVMax= 3.81D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.95D-04 CP: 1.00D+00 - E= -917.205390911928 Delta-E= -0.017732142140 Rises=F Damp=F - DIIS: error= 6.51D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.205390911928 IErMin= 2 ErrMin= 6.51D-04 - ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.16D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 - Coeff-Com: -0.422D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.419D-01 0.104D+01 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.09D-04 MaxDP=4.77D-03 DE=-1.77D-02 OVMax= 6.50D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.71D-05 CP: 9.99D-01 1.08D+00 - E= -917.205441883549 Delta-E= -0.000050971621 Rises=F Damp=F - DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.205441883549 IErMin= 2 ErrMin= 6.51D-04 - ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 1.87D-04 - IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01 - Coeff-Com: -0.394D-01 0.612D+00 0.428D+00 - Coeff-En: 0.000D+00 0.421D+00 0.579D+00 - Coeff: -0.941D-02 0.466D+00 0.543D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.97D-05 MaxDP=4.45D-03 DE=-5.10D-05 OVMax= 5.12D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.95D-05 CP: 9.99D-01 1.09D+00 6.97D-01 - E= -917.205620374998 Delta-E= -0.000178491449 Rises=F Damp=F - DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.205620374998 IErMin= 4 ErrMin= 4.38D-04 - ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-05 BMatP= 1.87D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 - Coeff-Com: -0.113D-01 0.101D+00 0.315D+00 0.596D+00 - Coeff-En: 0.000D+00 0.000D+00 0.165D+00 0.835D+00 - Coeff: -0.112D-01 0.100D+00 0.314D+00 0.597D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.59D-05 MaxDP=1.34D-03 DE=-1.78D-04 OVMax= 1.59D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.95D-06 CP: 9.99D-01 1.09D+00 8.17D-01 7.65D-01 - E= -917.205659821088 Delta-E= -0.000039446090 Rises=F Damp=F - DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.205659821088 IErMin= 5 ErrMin= 1.44D-05 - ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 5.49D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.578D-03-0.508D-02 0.461D-01 0.128D+00 0.832D+00 - Coeff: -0.578D-03-0.508D-02 0.461D-01 0.128D+00 0.832D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.91D-06 MaxDP=9.55D-05 DE=-3.94D-05 OVMax= 1.25D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.29D-06 CP: 9.99D-01 1.09D+00 8.26D-01 7.88D-01 9.18D-01 - E= -917.205659859065 Delta-E= -0.000000037977 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.205659859065 IErMin= 5 ErrMin= 1.44D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.586D-03-0.113D-01 0.269D-02 0.301D-01 0.523D+00 0.455D+00 - Coeff: 0.586D-03-0.113D-01 0.269D-02 0.301D-01 0.523D+00 0.455D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=7.39D-07 MaxDP=5.10D-05 DE=-3.80D-08 OVMax= 5.93D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.72D-07 CP: 9.99D-01 1.09D+00 8.27D-01 7.91D-01 9.54D-01 - CP: 5.12D-01 - E= -917.205659943118 Delta-E= -0.000000084053 Rises=F Damp=F - DIIS: error= 4.94D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.205659943118 IErMin= 7 ErrMin= 4.94D-07 - ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D-03-0.210D-02-0.459D-03 0.285D-02 0.808D-01 0.902D-01 - Coeff-Com: 0.829D+00 - Coeff: 0.128D-03-0.210D-02-0.459D-03 0.285D-02 0.808D-01 0.902D-01 - Coeff: 0.829D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=6.36D-08 MaxDP=2.42D-06 DE=-8.41D-08 OVMax= 4.64D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.13D-08 CP: 9.99D-01 1.09D+00 8.27D-01 7.91D-01 9.58D-01 - CP: 5.29D-01 1.01D+00 - E= -917.205659943295 Delta-E= -0.000000000177 Rises=F Damp=F - DIIS: error= 3.43D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.205659943295 IErMin= 8 ErrMin= 3.43D-07 - ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 2.22D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.285D-04-0.401D-03-0.334D-03-0.204D-03 0.105D-01 0.185D-01 - Coeff-Com: 0.376D+00 0.596D+00 - Coeff: 0.285D-04-0.401D-03-0.334D-03-0.204D-03 0.105D-01 0.185D-01 - Coeff: 0.376D+00 0.596D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=2.30D-08 MaxDP=1.49D-06 DE=-1.77D-10 OVMax= 1.73D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.84D-08 CP: 9.99D-01 1.09D+00 8.27D-01 7.91D-01 9.58D-01 - CP: 5.31D-01 1.04D+00 8.03D-01 - E= -917.205659943336 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 1.64D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.205659943336 IErMin= 9 ErrMin= 1.64D-07 - ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 5.68D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.622D-05 0.143D-03-0.126D-03-0.670D-03-0.892D-02-0.596D-02 - Coeff-Com: 0.639D-01 0.341D+00 0.610D+00 - Coeff: -0.622D-05 0.143D-03-0.126D-03-0.670D-03-0.892D-02-0.596D-02 - Coeff: 0.639D-01 0.341D+00 0.610D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=8.27D-09 MaxDP=4.45D-07 DE=-4.07D-11 OVMax= 5.19D-07 - - Error on total polarization charges = 0.01902 - SCF Done: E(RB3LYP) = -917.205659943 A.U. after 9 cycles - NFock= 9 Conv=0.83D-08 -V/T= 2.0095 - KE= 9.086177784067D+02 PE=-3.688458740177D+03 EE= 1.100257003178D+03 - Leave Link 502 at Mon Mar 18 18:03:04 2024, MaxMem= 13421772800 cpu: 355.8 elap: 14.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 280 - Leave Link 701 at Mon Mar 18 18:03:06 2024, MaxMem= 13421772800 cpu: 39.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:03:06 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:03:08 2024, MaxMem= 13421772800 cpu: 52.5 elap: 1.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.36652816D+00 6.72160268D+00-5.82230339D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000358511 0.000115014 0.000512768 - 2 1 0.001984449 0.004865203 -0.000372013 - 3 1 -0.003299087 -0.001981786 0.000424488 - 4 8 -0.004459889 0.004857740 0.001816531 - 5 1 0.000853118 -0.000438315 -0.000677787 - 6 1 0.003100180 -0.001471470 -0.000501110 - 7 8 -0.003876158 0.001210105 0.004265665 - 8 1 0.000392571 -0.003060953 -0.000518443 - 9 1 0.002756604 -0.001232304 -0.003201009 - 10 8 -0.007916312 -0.000325983 -0.000375831 - 11 1 0.001243731 0.000515139 0.000607876 - 12 1 0.004590084 0.000482610 -0.004583018 - 13 8 -0.000853343 0.001223090 -0.000194185 - 14 1 0.003267029 -0.000839453 0.001644545 - 15 1 -0.000424878 -0.000132821 0.000174796 - 16 8 -0.006556080 0.005179061 0.000101324 - 17 1 0.000721753 -0.001103713 0.004195471 - 18 1 0.005113545 -0.006775755 -0.004389108 - 19 8 0.001286040 0.001983492 -0.001534266 - 20 1 -0.000092577 0.000594444 0.000825015 - 21 1 -0.000798453 -0.000671772 0.000910573 - 22 8 -0.000068123 0.000634609 0.000720166 - 23 1 0.002543755 -0.001871692 -0.001011662 - 24 1 -0.000333782 0.000085944 -0.000487234 - 25 8 -0.003967838 -0.001203943 0.000080032 - 26 1 0.004032432 0.002786741 -0.000427199 - 27 1 0.003023802 0.001145676 -0.000575718 - 28 8 -0.004560320 -0.003643391 0.002338335 - 29 1 0.005452943 -0.000343736 -0.002375018 - 30 1 -0.001983833 -0.000177351 0.000139235 - 31 8 -0.000728979 0.000517600 0.000843053 - 32 1 -0.000184929 -0.002858779 -0.001632547 - 33 1 -0.000345000 -0.000342198 0.000530111 - 34 8 -0.003905316 0.002951678 -0.001320928 - 35 1 0.001680726 -0.000079190 0.006032252 - 36 1 0.001953625 -0.000593538 -0.001985162 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007916312 RMS 0.002567548 - Leave Link 716 at Mon Mar 18 18:03:08 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005539028 RMS 0.001249158 - Search for a local minimum. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12492D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 17 - DE= -4.97D-03 DEPred=-4.29D-03 R= 1.16D+00 - TightC=F SS= 1.41D+00 RLast= 9.56D-01 DXNew= 5.0454D+00 2.8665D+00 - Trust test= 1.16D+00 RLast= 9.56D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00204 0.00232 0.00330 0.00392 - Eigenvalues --- 0.00419 0.00448 0.00477 0.00648 0.00696 - Eigenvalues --- 0.00716 0.00764 0.00767 0.00837 0.00906 - Eigenvalues --- 0.00942 0.00988 0.01225 0.01304 0.01383 - Eigenvalues --- 0.01404 0.01418 0.01426 0.01433 0.01513 - Eigenvalues --- 0.01535 0.02242 0.02369 0.02659 0.02765 - Eigenvalues --- 0.03349 0.03807 0.03935 0.04419 0.05033 - Eigenvalues --- 0.05070 0.05182 0.05416 0.05738 0.05934 - Eigenvalues --- 0.06325 0.06434 0.06734 0.06927 0.07450 - Eigenvalues --- 0.08207 0.08362 0.08747 0.09300 0.09633 - Eigenvalues --- 0.09824 0.10470 0.10798 0.11379 0.11467 - Eigenvalues --- 0.12499 0.12785 0.13193 0.13944 0.14327 - Eigenvalues --- 0.14559 0.15031 0.15377 0.15696 0.16010 - Eigenvalues --- 0.16091 0.16131 0.16504 0.16736 0.17074 - Eigenvalues --- 0.17637 0.17900 0.18924 0.19244 0.22675 - Eigenvalues --- 0.24800 0.33372 0.40584 0.42280 0.42481 - Eigenvalues --- 0.47398 0.47939 0.50154 0.50317 0.50849 - Eigenvalues --- 0.51119 0.51766 0.53071 0.53234 0.53321 - Eigenvalues --- 0.53368 0.53376 0.53377 0.53379 0.53384 - Eigenvalues --- 0.53474 0.54111 0.54610 0.57711 0.60786 - Eigenvalues --- 0.62005 0.76788 - RFO step: Lambda=-3.56876947D-03 EMin= 1.03941145D-05 - Quartic linear search produced a step of 0.46757. - Iteration 1 RMS(Cart)= 0.01592799 RMS(Int)= 0.03981468 - Iteration 2 RMS(Cart)= 0.00115907 RMS(Int)= 0.03951349 - Iteration 3 RMS(Cart)= 0.00113995 RMS(Int)= 0.03921787 - Iteration 4 RMS(Cart)= 0.00111836 RMS(Int)= 0.03892819 - Iteration 5 RMS(Cart)= 0.00109747 RMS(Int)= 0.03864423 - Iteration 6 RMS(Cart)= 0.00107532 RMS(Int)= 0.03836619 - Iteration 7 RMS(Cart)= 0.00105132 RMS(Int)= 0.03809435 - Iteration 8 RMS(Cart)= 0.00102820 RMS(Int)= 0.03782849 - Iteration 9 RMS(Cart)= 0.00100592 RMS(Int)= 0.03756839 - Iteration 10 RMS(Cart)= 0.00098443 RMS(Int)= 0.03731385 - Iteration 11 RMS(Cart)= 0.00096370 RMS(Int)= 0.03706467 - Iteration 12 RMS(Cart)= 0.00094369 RMS(Int)= 0.03682065 - Iteration 13 RMS(Cart)= 0.00092437 RMS(Int)= 0.03658164 - Iteration 14 RMS(Cart)= 0.00090570 RMS(Int)= 0.03634745 - Iteration 15 RMS(Cart)= 0.00088765 RMS(Int)= 0.03611793 - Iteration 16 RMS(Cart)= 0.00087019 RMS(Int)= 0.03589292 - Iteration 17 RMS(Cart)= 0.00085330 RMS(Int)= 0.03567228 - Iteration 18 RMS(Cart)= 0.00083695 RMS(Int)= 0.03545587 - Iteration 19 RMS(Cart)= 0.00082112 RMS(Int)= 0.03524355 - Iteration 20 RMS(Cart)= 0.00080578 RMS(Int)= 0.03503519 - Iteration 21 RMS(Cart)= 0.00079091 RMS(Int)= 0.03483068 - Iteration 22 RMS(Cart)= 0.00077650 RMS(Int)= 0.03462989 - Iteration 23 RMS(Cart)= 0.00076252 RMS(Int)= 0.03443272 - Iteration 24 RMS(Cart)= 0.00074896 RMS(Int)= 0.03423906 - Iteration 25 RMS(Cart)= 0.00073579 RMS(Int)= 0.03404880 - Iteration 26 RMS(Cart)= 0.00072301 RMS(Int)= 0.03386185 - Iteration 27 RMS(Cart)= 0.00071059 RMS(Int)= 0.03367810 - Iteration 28 RMS(Cart)= 0.00069853 RMS(Int)= 0.03349748 - Iteration 29 RMS(Cart)= 0.00068680 RMS(Int)= 0.03331989 - Iteration 30 RMS(Cart)= 0.00067540 RMS(Int)= 0.03314525 - Iteration 31 RMS(Cart)= 0.00066431 RMS(Int)= 0.03297347 - Iteration 32 RMS(Cart)= 0.00065352 RMS(Int)= 0.03280448 - Iteration 33 RMS(Cart)= 0.00064301 RMS(Int)= 0.03263821 - Iteration 34 RMS(Cart)= 0.00063279 RMS(Int)= 0.03247459 - Iteration 35 RMS(Cart)= 0.00062284 RMS(Int)= 0.03231353 - Iteration 36 RMS(Cart)= 0.00061314 RMS(Int)= 0.03215499 - Iteration 37 RMS(Cart)= 0.00060369 RMS(Int)= 0.03199888 - Iteration 38 RMS(Cart)= 0.00059449 RMS(Int)= 0.03184516 - Iteration 39 RMS(Cart)= 0.00058551 RMS(Int)= 0.03169376 - Iteration 40 RMS(Cart)= 0.00057676 RMS(Int)= 0.03154462 - Iteration 41 RMS(Cart)= 0.00056822 RMS(Int)= 0.03139769 - Iteration 42 RMS(Cart)= 0.00055989 RMS(Int)= 0.03125291 - Iteration 43 RMS(Cart)= 0.00055176 RMS(Int)= 0.03111023 - Iteration 44 RMS(Cart)= 0.00054383 RMS(Int)= 0.03096961 - Iteration 45 RMS(Cart)= 0.00053608 RMS(Int)= 0.03083099 - Iteration 46 RMS(Cart)= 0.00052852 RMS(Int)= 0.03069432 - Iteration 47 RMS(Cart)= 0.00052112 RMS(Int)= 0.03055957 - Iteration 48 RMS(Cart)= 0.00039064 RMS(Int)= 0.03045856 - Iteration 49 RMS(Cart)= 0.00038610 RMS(Int)= 0.03035873 - Iteration 50 RMS(Cart)= 0.00038164 RMS(Int)= 0.03026005 - Iteration 51 RMS(Cart)= 0.00037726 RMS(Int)= 0.03016250 - Iteration 52 RMS(Cart)= 0.00037297 RMS(Int)= 0.03006606 - Iteration 53 RMS(Cart)= 0.00036875 RMS(Int)= 0.02997070 - Iteration 54 RMS(Cart)= 0.00036461 RMS(Int)= 0.02987643 - Iteration 55 RMS(Cart)= 0.00036055 RMS(Int)= 0.02978320 - Iteration 56 RMS(Cart)= 0.00035656 RMS(Int)= 0.02969100 - Iteration 57 RMS(Cart)= 0.00035264 RMS(Int)= 0.02959981 - Iteration 58 RMS(Cart)= 0.00034879 RMS(Int)= 0.02950963 - Iteration 59 RMS(Cart)= 0.00034501 RMS(Int)= 0.02942042 - Iteration 60 RMS(Cart)= 0.00034129 RMS(Int)= 0.02933217 - Iteration 61 RMS(Cart)= 0.00033763 RMS(Int)= 0.02924486 - Iteration 62 RMS(Cart)= 0.00033404 RMS(Int)= 0.02915849 - Iteration 63 RMS(Cart)= 0.00033050 RMS(Int)= 0.02907303 - Iteration 64 RMS(Cart)= 0.00032702 RMS(Int)= 0.02898847 - Iteration 65 RMS(Cart)= 0.00032360 RMS(Int)= 0.02890479 - Iteration 66 RMS(Cart)= 0.00032022 RMS(Int)= 0.02882199 - Iteration 67 RMS(Cart)= 0.00031690 RMS(Int)= 0.02874004 - Iteration 68 RMS(Cart)= 0.00031361 RMS(Int)= 0.02865895 - Iteration 69 RMS(Cart)= 0.00031035 RMS(Int)= 0.02857869 - Iteration 70 RMS(Cart)= 0.00030711 RMS(Int)= 0.02849927 - Iteration 71 RMS(Cart)= 0.00030381 RMS(Int)= 0.02842067 - Iteration 72 RMS(Cart)= 0.00029972 RMS(Int)= 0.22162422 - Iteration 73 RMS(Cart)= 0.00037941 RMS(Int)= 0.22159281 - Iteration 74 RMS(Cart)= 0.00037492 RMS(Int)= 0.22155028 - Iteration 75 RMS(Cart)= 0.00037097 RMS(Int)= 0.22150319 - Iteration 76 RMS(Cart)= 0.00036663 RMS(Int)= 0.22145378 - Iteration 77 RMS(Cart)= 0.00036278 RMS(Int)= 0.22140308 - Iteration 78 RMS(Cart)= 0.00035865 RMS(Int)= 0.22135164 - Iteration 79 RMS(Cart)= 0.00035476 RMS(Int)= 0.22129977 - Iteration 80 RMS(Cart)= 0.00035098 RMS(Int)= 0.22124769 - Iteration 81 RMS(Cart)= 0.00034725 RMS(Int)= 0.22119554 - Iteration 82 RMS(Cart)= 0.00034359 RMS(Int)= 0.22114342 - Iteration 83 RMS(Cart)= 0.00033999 RMS(Int)= 0.22109141 - Iteration 84 RMS(Cart)= 0.00033646 RMS(Int)= 0.22103954 - Iteration 85 RMS(Cart)= 0.00033300 RMS(Int)= 0.22098786 - Iteration 86 RMS(Cart)= 0.00032960 RMS(Int)= 0.22093640 - Iteration 87 RMS(Cart)= 0.00032626 RMS(Int)= 0.22088519 - Iteration 88 RMS(Cart)= 0.00032297 RMS(Int)= 0.22083423 - Iteration 89 RMS(Cart)= 0.00031975 RMS(Int)= 0.22078355 - Iteration 90 RMS(Cart)= 0.00031658 RMS(Int)= 0.22073315 - Iteration 91 RMS(Cart)= 0.00031346 RMS(Int)= 0.22068304 - Iteration 92 RMS(Cart)= 0.00031040 RMS(Int)= 0.22063323 - Iteration 93 RMS(Cart)= 0.00030739 RMS(Int)= 0.22058372 - Iteration 94 RMS(Cart)= 0.00030443 RMS(Int)= 0.22053451 - Iteration 95 RMS(Cart)= 0.00030152 RMS(Int)= 0.22048561 - Iteration 96 RMS(Cart)= 0.00029867 RMS(Int)= 0.22043701 - Iteration 97 RMS(Cart)= 0.00029585 RMS(Int)= 0.22038872 - Iteration 98 RMS(Cart)= 0.00029308 RMS(Int)= 0.22034073 - Iteration 99 RMS(Cart)= 0.00029036 RMS(Int)= 0.22029305 - Iteration100 RMS(Cart)= 0.00028768 RMS(Int)= 0.22024568 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 4.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01560419 RMS(Int)= 0.03771887 - Iteration 2 RMS(Cart)= 0.00100588 RMS(Int)= 0.03745652 - Iteration 3 RMS(Cart)= 0.00098414 RMS(Int)= 0.03719984 - Iteration 4 RMS(Cart)= 0.00096317 RMS(Int)= 0.03694863 - Iteration 5 RMS(Cart)= 0.00094295 RMS(Int)= 0.03670269 - Iteration 6 RMS(Cart)= 0.00092342 RMS(Int)= 0.03646185 - Iteration 7 RMS(Cart)= 0.00090456 RMS(Int)= 0.03622592 - Iteration 8 RMS(Cart)= 0.00088634 RMS(Int)= 0.03599474 - Iteration 9 RMS(Cart)= 0.00086872 RMS(Int)= 0.03576817 - Iteration 10 RMS(Cart)= 0.00085169 RMS(Int)= 0.03554603 - Iteration 11 RMS(Cart)= 0.00083520 RMS(Int)= 0.03532819 - Iteration 12 RMS(Cart)= 0.00081924 RMS(Int)= 0.03511452 - Iteration 13 RMS(Cart)= 0.00080379 RMS(Int)= 0.03490488 - Iteration 14 RMS(Cart)= 0.00078881 RMS(Int)= 0.03469914 - Iteration 15 RMS(Cart)= 0.00077430 RMS(Int)= 0.03449719 - Iteration 16 RMS(Cart)= 0.00076023 RMS(Int)= 0.03429890 - Iteration 17 RMS(Cart)= 0.00074658 RMS(Int)= 0.03410418 - Iteration 18 RMS(Cart)= 0.00073334 RMS(Int)= 0.03391291 - Iteration 19 RMS(Cart)= 0.00072049 RMS(Int)= 0.03372499 - Iteration 20 RMS(Cart)= 0.00070800 RMS(Int)= 0.03354033 - Iteration 21 RMS(Cart)= 0.00069588 RMS(Int)= 0.03335883 - Iteration 22 RMS(Cart)= 0.00068410 RMS(Int)= 0.03318041 - Iteration 23 RMS(Cart)= 0.00067265 RMS(Int)= 0.03300497 - Iteration 24 RMS(Cart)= 0.00066151 RMS(Int)= 0.03283243 - Iteration 25 RMS(Cart)= 0.00065068 RMS(Int)= 0.03266272 - Iteration 26 RMS(Cart)= 0.00064015 RMS(Int)= 0.03249576 - Iteration 27 RMS(Cart)= 0.00048553 RMS(Int)= 0.03236913 - Iteration 28 RMS(Cart)= 0.00047896 RMS(Int)= 0.03224421 - Iteration 29 RMS(Cart)= 0.00047253 RMS(Int)= 0.03212097 - Iteration 30 RMS(Cart)= 0.00046625 RMS(Int)= 0.03199937 - Iteration 31 RMS(Cart)= 0.00046010 RMS(Int)= 0.03187937 - Iteration 32 RMS(Cart)= 0.00045409 RMS(Int)= 0.03176094 - Iteration 33 RMS(Cart)= 0.00044821 RMS(Int)= 0.03164404 - Iteration 34 RMS(Cart)= 0.00044245 RMS(Int)= 0.03152864 - Iteration 35 RMS(Cart)= 0.00043681 RMS(Int)= 0.03141472 - Iteration 36 RMS(Cart)= 0.00043129 RMS(Int)= 0.03130224 - Iteration 37 RMS(Cart)= 0.00042589 RMS(Int)= 0.03119116 - Iteration 38 RMS(Cart)= 0.00042060 RMS(Int)= 0.03108146 - Iteration 39 RMS(Cart)= 0.00041541 RMS(Int)= 0.03097312 - Iteration 40 RMS(Cart)= 0.00041033 RMS(Int)= 0.03086610 - Iteration 41 RMS(Cart)= 0.00040535 RMS(Int)= 0.03076038 - Iteration 42 RMS(Cart)= 0.00040047 RMS(Int)= 0.03065594 - Iteration 43 RMS(Cart)= 0.00039569 RMS(Int)= 0.03055274 - Iteration 44 RMS(Cart)= 0.00039100 RMS(Int)= 0.03045076 - Iteration 45 RMS(Cart)= 0.00038641 RMS(Int)= 0.03034998 - Iteration 46 RMS(Cart)= 0.00038190 RMS(Int)= 0.03025038 - Iteration 47 RMS(Cart)= 0.00037748 RMS(Int)= 0.03015193 - Iteration 48 RMS(Cart)= 0.00037314 RMS(Int)= 0.03005461 - Iteration 49 RMS(Cart)= 0.00036889 RMS(Int)= 0.02995840 - Iteration 50 RMS(Cart)= 0.00036471 RMS(Int)= 0.02986328 - Iteration 51 RMS(Cart)= 0.00036061 RMS(Int)= 0.02976923 - Iteration 52 RMS(Cart)= 0.00035659 RMS(Int)= 0.02967623 - Iteration 53 RMS(Cart)= 0.00035264 RMS(Int)= 0.02958426 - Iteration 54 RMS(Cart)= 0.00034876 RMS(Int)= 0.02949330 - Iteration 55 RMS(Cart)= 0.00034495 RMS(Int)= 0.02940333 - Iteration 56 RMS(Cart)= 0.00034122 RMS(Int)= 0.02931434 - Iteration 57 RMS(Cart)= 0.00033754 RMS(Int)= 0.02922631 - Iteration 58 RMS(Cart)= 0.00033394 RMS(Int)= 0.02913921 - Iteration 59 RMS(Cart)= 0.00033039 RMS(Int)= 0.02905305 - Iteration 60 RMS(Cart)= 0.00032691 RMS(Int)= 0.02896779 - Iteration 61 RMS(Cart)= 0.00032348 RMS(Int)= 0.02888342 - Iteration 62 RMS(Cart)= 0.00032012 RMS(Int)= 0.02879993 - Iteration 63 RMS(Cart)= 0.00031681 RMS(Int)= 0.02871730 - Iteration 64 RMS(Cart)= 0.00031356 RMS(Int)= 0.02863552 - Iteration 65 RMS(Cart)= 0.00031037 RMS(Int)= 0.02855458 - Iteration 66 RMS(Cart)= 0.00030722 RMS(Int)= 0.02847445 - Iteration 67 RMS(Cart)= 0.00030413 RMS(Int)= 0.02839513 - Iteration 68 RMS(Cart)= 0.00030109 RMS(Int)= 0.02831660 - Iteration 69 RMS(Cart)= 0.00029810 RMS(Int)= 0.02823886 - Iteration 70 RMS(Cart)= 0.00029516 RMS(Int)= 0.02816188 - Iteration 71 RMS(Cart)= 0.00029227 RMS(Int)= 0.02808565 - Iteration 72 RMS(Cart)= 0.00028942 RMS(Int)= 0.02801017 - Iteration 73 RMS(Cart)= 0.00028661 RMS(Int)= 0.02793542 - Iteration 74 RMS(Cart)= 0.00028386 RMS(Int)= 0.02786139 - Iteration 75 RMS(Cart)= 0.00028114 RMS(Int)= 0.02778807 - Iteration 76 RMS(Cart)= 0.00027847 RMS(Int)= 0.02771544 - Iteration 77 RMS(Cart)= 0.00027583 RMS(Int)= 0.02764350 - Iteration 78 RMS(Cart)= 0.00027324 RMS(Int)= 0.02757224 - Iteration 79 RMS(Cart)= 0.00027069 RMS(Int)= 0.02750164 - Iteration 80 RMS(Cart)= 0.00026818 RMS(Int)= 0.02743170 - Iteration 81 RMS(Cart)= 0.00026570 RMS(Int)= 0.02736241 - Iteration 82 RMS(Cart)= 0.00026326 RMS(Int)= 0.02729375 - Iteration 83 RMS(Cart)= 0.00026086 RMS(Int)= 0.02722571 - Iteration 84 RMS(Cart)= 0.00025849 RMS(Int)= 0.02715830 - Iteration 85 RMS(Cart)= 0.00025616 RMS(Int)= 0.02709149 - Iteration 86 RMS(Cart)= 0.00025386 RMS(Int)= 0.02702528 - Iteration 87 RMS(Cart)= 0.00025159 RMS(Int)= 0.02695967 - Iteration 88 RMS(Cart)= 0.00024935 RMS(Int)= 0.02689464 - Iteration 89 RMS(Cart)= 0.00024715 RMS(Int)= 0.02683018 - Iteration 90 RMS(Cart)= 0.00024498 RMS(Int)= 0.02676629 - Iteration 91 RMS(Cart)= 0.00024283 RMS(Int)= 0.02670296 - Iteration 92 RMS(Cart)= 0.00024071 RMS(Int)= 0.02664018 - Iteration 93 RMS(Cart)= 0.00023862 RMS(Int)= 0.02657794 - Iteration 94 RMS(Cart)= 0.00023656 RMS(Int)= 0.02651625 - Iteration 95 RMS(Cart)= 0.00023452 RMS(Int)= 0.02645508 - Iteration 96 RMS(Cart)= 0.00023250 RMS(Int)= 0.02639444 - Iteration 97 RMS(Cart)= 0.00023050 RMS(Int)= 0.02633433 - Iteration 98 RMS(Cart)= 0.00022851 RMS(Int)= 0.02627473 - Iteration 99 RMS(Cart)= 0.00022652 RMS(Int)= 0.02621564 - Iteration100 RMS(Cart)= 0.00022448 RMS(Int)= 0.02615706 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 3.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01506330 RMS(Int)= 0.03577519 - Iteration 2 RMS(Cart)= 0.00068344 RMS(Int)= 0.03559483 - Iteration 3 RMS(Cart)= 0.00067166 RMS(Int)= 0.03541758 - Iteration 4 RMS(Cart)= 0.00066021 RMS(Int)= 0.03524336 - Iteration 5 RMS(Cart)= 0.00064908 RMS(Int)= 0.03507207 - Iteration 6 RMS(Cart)= 0.00063827 RMS(Int)= 0.03490363 - Iteration 7 RMS(Cart)= 0.00062774 RMS(Int)= 0.03473798 - Iteration 8 RMS(Cart)= 0.00061751 RMS(Int)= 0.03457502 - Iteration 9 RMS(Cart)= 0.00060755 RMS(Int)= 0.03441469 - Iteration 10 RMS(Cart)= 0.00059785 RMS(Int)= 0.03425692 - Iteration 11 RMS(Cart)= 0.00058841 RMS(Int)= 0.03410165 - Iteration 12 RMS(Cart)= 0.00057922 RMS(Int)= 0.03394880 - Iteration 13 RMS(Cart)= 0.00057026 RMS(Int)= 0.03379831 - Iteration 14 RMS(Cart)= 0.00056153 RMS(Int)= 0.03365013 - Iteration 15 RMS(Cart)= 0.00055302 RMS(Int)= 0.03350419 - Iteration 16 RMS(Cart)= 0.00054472 RMS(Int)= 0.03336044 - Iteration 17 RMS(Cart)= 0.00053663 RMS(Int)= 0.03321883 - Iteration 18 RMS(Cart)= 0.00052873 RMS(Int)= 0.03307930 - Iteration 19 RMS(Cart)= 0.00052103 RMS(Int)= 0.03294181 - Iteration 20 RMS(Cart)= 0.00051351 RMS(Int)= 0.03280630 - Iteration 21 RMS(Cart)= 0.00050618 RMS(Int)= 0.03267272 - Iteration 22 RMS(Cart)= 0.00049901 RMS(Int)= 0.03254104 - Iteration 23 RMS(Cart)= 0.00049201 RMS(Int)= 0.03241120 - Iteration 24 RMS(Cart)= 0.00048517 RMS(Int)= 0.03228317 - Iteration 25 RMS(Cart)= 0.00047849 RMS(Int)= 0.03215690 - Iteration 26 RMS(Cart)= 0.00047196 RMS(Int)= 0.03203236 - Iteration 27 RMS(Cart)= 0.00046558 RMS(Int)= 0.03190950 - Iteration 28 RMS(Cart)= 0.00045934 RMS(Int)= 0.03178828 - Iteration 29 RMS(Cart)= 0.00045324 RMS(Int)= 0.03166868 - Iteration 30 RMS(Cart)= 0.00044727 RMS(Int)= 0.03155065 - Iteration 31 RMS(Cart)= 0.00044143 RMS(Int)= 0.03143416 - Iteration 32 RMS(Cart)= 0.00043572 RMS(Int)= 0.03131919 - Iteration 33 RMS(Cart)= 0.00043012 RMS(Int)= 0.03120568 - Iteration 34 RMS(Cart)= 0.00042465 RMS(Int)= 0.03109362 - Iteration 35 RMS(Cart)= 0.00041929 RMS(Int)= 0.03098298 - Iteration 36 RMS(Cart)= 0.00041404 RMS(Int)= 0.03087372 - Iteration 37 RMS(Cart)= 0.00040890 RMS(Int)= 0.03076581 - Iteration 38 RMS(Cart)= 0.00040387 RMS(Int)= 0.03065924 - Iteration 39 RMS(Cart)= 0.00039894 RMS(Int)= 0.03055396 - Iteration 40 RMS(Cart)= 0.00039410 RMS(Int)= 0.03044997 - Iteration 41 RMS(Cart)= 0.00038937 RMS(Int)= 0.03034722 - Iteration 42 RMS(Cart)= 0.00038473 RMS(Int)= 0.03024570 - Iteration 43 RMS(Cart)= 0.00038017 RMS(Int)= 0.03014537 - Iteration 44 RMS(Cart)= 0.00037571 RMS(Int)= 0.03004623 - Iteration 45 RMS(Cart)= 0.00037133 RMS(Int)= 0.02994824 - Iteration 46 RMS(Cart)= 0.00036704 RMS(Int)= 0.02985139 - Iteration 47 RMS(Cart)= 0.00036283 RMS(Int)= 0.02975564 - Iteration 48 RMS(Cart)= 0.00035870 RMS(Int)= 0.02966099 - Iteration 49 RMS(Cart)= 0.00035465 RMS(Int)= 0.02956740 - Iteration 50 RMS(Cart)= 0.00035067 RMS(Int)= 0.02947487 - Iteration 51 RMS(Cart)= 0.00034676 RMS(Int)= 0.02938336 - Iteration 52 RMS(Cart)= 0.00034293 RMS(Int)= 0.02929287 - Iteration 53 RMS(Cart)= 0.00033916 RMS(Int)= 0.02920337 - Iteration 54 RMS(Cart)= 0.00033547 RMS(Int)= 0.02911485 - Iteration 55 RMS(Cart)= 0.00033184 RMS(Int)= 0.02902729 - Iteration 56 RMS(Cart)= 0.00032827 RMS(Int)= 0.02894066 - Iteration 57 RMS(Cart)= 0.00032477 RMS(Int)= 0.02885496 - Iteration 58 RMS(Cart)= 0.00032133 RMS(Int)= 0.02877017 - Iteration 59 RMS(Cart)= 0.00031795 RMS(Int)= 0.02868627 - Iteration 60 RMS(Cart)= 0.00031463 RMS(Int)= 0.02860324 - Iteration 61 RMS(Cart)= 0.00031136 RMS(Int)= 0.02852108 - Iteration 62 RMS(Cart)= 0.00030816 RMS(Int)= 0.02843977 - Iteration 63 RMS(Cart)= 0.00030500 RMS(Int)= 0.02835928 - Iteration 64 RMS(Cart)= 0.00030190 RMS(Int)= 0.02827962 - Iteration 65 RMS(Cart)= 0.00029885 RMS(Int)= 0.02820076 - Iteration 66 RMS(Cart)= 0.00029585 RMS(Int)= 0.02812269 - Iteration 67 RMS(Cart)= 0.00029290 RMS(Int)= 0.02804540 - Iteration 68 RMS(Cart)= 0.00029000 RMS(Int)= 0.02796888 - Iteration 69 RMS(Cart)= 0.00028715 RMS(Int)= 0.02789311 - Iteration 70 RMS(Cart)= 0.00028434 RMS(Int)= 0.02781808 - Iteration 71 RMS(Cart)= 0.00028158 RMS(Int)= 0.02774378 - Iteration 72 RMS(Cart)= 0.00027886 RMS(Int)= 0.02767020 - Iteration 73 RMS(Cart)= 0.00027618 RMS(Int)= 0.02759732 - Iteration 74 RMS(Cart)= 0.00027355 RMS(Int)= 0.02752514 - Iteration 75 RMS(Cart)= 0.00027096 RMS(Int)= 0.02745364 - Iteration 76 RMS(Cart)= 0.00026840 RMS(Int)= 0.02738282 - Iteration 77 RMS(Cart)= 0.00026589 RMS(Int)= 0.02731265 - Iteration 78 RMS(Cart)= 0.00026342 RMS(Int)= 0.02724315 - Iteration 79 RMS(Cart)= 0.00026098 RMS(Int)= 0.02717428 - Iteration 80 RMS(Cart)= 0.00025858 RMS(Int)= 0.02710605 - Iteration 81 RMS(Cart)= 0.00025622 RMS(Int)= 0.02703844 - Iteration 82 RMS(Cart)= 0.00025389 RMS(Int)= 0.02697144 - Iteration 83 RMS(Cart)= 0.00025160 RMS(Int)= 0.02690505 - Iteration 84 RMS(Cart)= 0.00024934 RMS(Int)= 0.02683926 - Iteration 85 RMS(Cart)= 0.00024712 RMS(Int)= 0.02677405 - Iteration 86 RMS(Cart)= 0.00024492 RMS(Int)= 0.02670943 - Iteration 87 RMS(Cart)= 0.00024276 RMS(Int)= 0.02664537 - Iteration 88 RMS(Cart)= 0.00024063 RMS(Int)= 0.02658187 - Iteration 89 RMS(Cart)= 0.00023853 RMS(Int)= 0.02651893 - Iteration 90 RMS(Cart)= 0.00023647 RMS(Int)= 0.02645654 - Iteration 91 RMS(Cart)= 0.00023443 RMS(Int)= 0.02639468 - Iteration 92 RMS(Cart)= 0.00023241 RMS(Int)= 0.02633335 - Iteration 93 RMS(Cart)= 0.00023043 RMS(Int)= 0.02627255 - Iteration 94 RMS(Cart)= 0.00022848 RMS(Int)= 0.02621226 - Iteration 95 RMS(Cart)= 0.00022655 RMS(Int)= 0.02615248 - Iteration 96 RMS(Cart)= 0.00022465 RMS(Int)= 0.02609321 - Iteration 97 RMS(Cart)= 0.00022277 RMS(Int)= 0.02603443 - Iteration 98 RMS(Cart)= 0.00022092 RMS(Int)= 0.02597613 - Iteration 99 RMS(Cart)= 0.00021910 RMS(Int)= 0.02591832 - Iteration100 RMS(Cart)= 0.00021730 RMS(Int)= 0.02586098 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01411209 RMS(Int)= 0.03402768 - Iteration 2 RMS(Cart)= 0.00058336 RMS(Int)= 0.03387139 - Iteration 3 RMS(Cart)= 0.00057408 RMS(Int)= 0.03371759 - Iteration 4 RMS(Cart)= 0.00056504 RMS(Int)= 0.03356620 - Iteration 5 RMS(Cart)= 0.00055624 RMS(Int)= 0.03341718 - Iteration 6 RMS(Cart)= 0.00054767 RMS(Int)= 0.03327045 - Iteration 7 RMS(Cart)= 0.00053931 RMS(Int)= 0.03312596 - Iteration 8 RMS(Cart)= 0.00053117 RMS(Int)= 0.03298365 - Iteration 9 RMS(Cart)= 0.00052322 RMS(Int)= 0.03284347 - Iteration 10 RMS(Cart)= 0.00051548 RMS(Int)= 0.03270537 - Iteration 11 RMS(Cart)= 0.00050792 RMS(Int)= 0.03256929 - Iteration 12 RMS(Cart)= 0.00050054 RMS(Int)= 0.03243519 - Iteration 13 RMS(Cart)= 0.00049335 RMS(Int)= 0.03230302 - Iteration 14 RMS(Cart)= 0.00048632 RMS(Int)= 0.03217273 - Iteration 15 RMS(Cart)= 0.00047946 RMS(Int)= 0.03204428 - Iteration 16 RMS(Cart)= 0.00047276 RMS(Int)= 0.03191762 - Iteration 17 RMS(Cart)= 0.00046621 RMS(Int)= 0.03179272 - Iteration 18 RMS(Cart)= 0.00045981 RMS(Int)= 0.03166954 - Iteration 19 RMS(Cart)= 0.00045356 RMS(Int)= 0.03154803 - Iteration 20 RMS(Cart)= 0.00044745 RMS(Int)= 0.03142815 - Iteration 21 RMS(Cart)= 0.00044147 RMS(Int)= 0.03130988 - Iteration 22 RMS(Cart)= 0.00043562 RMS(Int)= 0.03119318 - Iteration 23 RMS(Cart)= 0.00042991 RMS(Int)= 0.03107801 - Iteration 24 RMS(Cart)= 0.00042431 RMS(Int)= 0.03096433 - Iteration 25 RMS(Cart)= 0.00041884 RMS(Int)= 0.03085213 - Iteration 26 RMS(Cart)= 0.00041348 RMS(Int)= 0.03074135 - Iteration 27 RMS(Cart)= 0.00040824 RMS(Int)= 0.03063199 - Iteration 28 RMS(Cart)= 0.00040310 RMS(Int)= 0.03052400 - Iteration 29 RMS(Cart)= 0.00039808 RMS(Int)= 0.03041735 - Iteration 30 RMS(Cart)= 0.00039315 RMS(Int)= 0.03031203 - Iteration 31 RMS(Cart)= 0.00038833 RMS(Int)= 0.03020800 - Iteration 32 RMS(Cart)= 0.00038360 RMS(Int)= 0.03010523 - Iteration 33 RMS(Cart)= 0.00037897 RMS(Int)= 0.03000371 - Iteration 34 RMS(Cart)= 0.00037443 RMS(Int)= 0.02990340 - Iteration 35 RMS(Cart)= 0.00036998 RMS(Int)= 0.02980428 - Iteration 36 RMS(Cart)= 0.00036562 RMS(Int)= 0.02970634 - Iteration 37 RMS(Cart)= 0.00036134 RMS(Int)= 0.02960954 - Iteration 38 RMS(Cart)= 0.00035715 RMS(Int)= 0.02951386 - Iteration 39 RMS(Cart)= 0.00035303 RMS(Int)= 0.02941928 - Iteration 40 RMS(Cart)= 0.00034900 RMS(Int)= 0.02932579 - Iteration 41 RMS(Cart)= 0.00034504 RMS(Int)= 0.02923336 - Iteration 42 RMS(Cart)= 0.00034115 RMS(Int)= 0.02914197 - Iteration 43 RMS(Cart)= 0.00033734 RMS(Int)= 0.02905160 - Iteration 44 RMS(Cart)= 0.00033359 RMS(Int)= 0.02896223 - Iteration 45 RMS(Cart)= 0.00032992 RMS(Int)= 0.02887385 - Iteration 46 RMS(Cart)= 0.00032631 RMS(Int)= 0.02878644 - Iteration 47 RMS(Cart)= 0.00032277 RMS(Int)= 0.02869997 - Iteration 48 RMS(Cart)= 0.00031929 RMS(Int)= 0.02861444 - Iteration 49 RMS(Cart)= 0.00031587 RMS(Int)= 0.02852982 - Iteration 50 RMS(Cart)= 0.00031251 RMS(Int)= 0.02844610 - Iteration 51 RMS(Cart)= 0.00030921 RMS(Int)= 0.02836327 - Iteration 52 RMS(Cart)= 0.00030597 RMS(Int)= 0.02828131 - Iteration 53 RMS(Cart)= 0.00030279 RMS(Int)= 0.02820019 - Iteration 54 RMS(Cart)= 0.00029966 RMS(Int)= 0.02811992 - Iteration 55 RMS(Cart)= 0.00029658 RMS(Int)= 0.02804047 - Iteration 56 RMS(Cart)= 0.00029356 RMS(Int)= 0.02796183 - Iteration 57 RMS(Cart)= 0.00029058 RMS(Int)= 0.02788399 - Iteration 58 RMS(Cart)= 0.00028766 RMS(Int)= 0.02780693 - Iteration 59 RMS(Cart)= 0.00028478 RMS(Int)= 0.02773065 - Iteration 60 RMS(Cart)= 0.00028195 RMS(Int)= 0.02765512 - Iteration 61 RMS(Cart)= 0.00027917 RMS(Int)= 0.02758033 - Iteration 62 RMS(Cart)= 0.00027643 RMS(Int)= 0.02750628 - Iteration 63 RMS(Cart)= 0.00027374 RMS(Int)= 0.02743295 - Iteration 64 RMS(Cart)= 0.00027109 RMS(Int)= 0.02736034 - Iteration 65 RMS(Cart)= 0.00026848 RMS(Int)= 0.02728842 - Iteration 66 RMS(Cart)= 0.00026592 RMS(Int)= 0.02721718 - Iteration 67 RMS(Cart)= 0.00026339 RMS(Int)= 0.02714663 - Iteration 68 RMS(Cart)= 0.00026090 RMS(Int)= 0.02707674 - Iteration 69 RMS(Cart)= 0.00025846 RMS(Int)= 0.02700751 - Iteration 70 RMS(Cart)= 0.00025604 RMS(Int)= 0.02693892 - Iteration 71 RMS(Cart)= 0.00025367 RMS(Int)= 0.02687097 - Iteration 72 RMS(Cart)= 0.00025133 RMS(Int)= 0.02680364 - Iteration 73 RMS(Cart)= 0.00024903 RMS(Int)= 0.02673693 - Iteration 74 RMS(Cart)= 0.00024677 RMS(Int)= 0.02667083 - Iteration 75 RMS(Cart)= 0.00024454 RMS(Int)= 0.02660533 - Iteration 76 RMS(Cart)= 0.00024233 RMS(Int)= 0.02654041 - Iteration 77 RMS(Cart)= 0.00024017 RMS(Int)= 0.02647608 - Iteration 78 RMS(Cart)= 0.00023803 RMS(Int)= 0.02641232 - Iteration 79 RMS(Cart)= 0.00023593 RMS(Int)= 0.02634912 - Iteration 80 RMS(Cart)= 0.00023386 RMS(Int)= 0.02628648 - Iteration 81 RMS(Cart)= 0.00023181 RMS(Int)= 0.02622438 - Iteration 82 RMS(Cart)= 0.00022980 RMS(Int)= 0.02616283 - Iteration 83 RMS(Cart)= 0.00022781 RMS(Int)= 0.02610180 - Iteration 84 RMS(Cart)= 0.00022586 RMS(Int)= 0.02604130 - Iteration 85 RMS(Cart)= 0.00022393 RMS(Int)= 0.02598132 - Iteration 86 RMS(Cart)= 0.00022202 RMS(Int)= 0.02592185 - Iteration 87 RMS(Cart)= 0.00022015 RMS(Int)= 0.02586288 - Iteration 88 RMS(Cart)= 0.00021830 RMS(Int)= 0.02580441 - Iteration 89 RMS(Cart)= 0.00021648 RMS(Int)= 0.02574642 - Iteration 90 RMS(Cart)= 0.00021468 RMS(Int)= 0.02568892 - Iteration 91 RMS(Cart)= 0.00021290 RMS(Int)= 0.02563189 - Iteration 92 RMS(Cart)= 0.00021115 RMS(Int)= 0.02557533 - Iteration 93 RMS(Cart)= 0.00020943 RMS(Int)= 0.02551923 - Iteration 94 RMS(Cart)= 0.00020772 RMS(Int)= 0.02546359 - Iteration 95 RMS(Cart)= 0.00020604 RMS(Int)= 0.02540840 - Iteration 96 RMS(Cart)= 0.00020438 RMS(Int)= 0.02535365 - Iteration 97 RMS(Cart)= 0.00020275 RMS(Int)= 0.02529935 - Iteration 98 RMS(Cart)= 0.00020113 RMS(Int)= 0.02524547 - Iteration 99 RMS(Cart)= 0.00019954 RMS(Int)= 0.02519202 - Iteration100 RMS(Cart)= 0.00019797 RMS(Int)= 0.02513900 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 3.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01317120 RMS(Int)= 0.03245309 - Iteration 2 RMS(Cart)= 0.00045807 RMS(Int)= 0.03232769 - Iteration 3 RMS(Cart)= 0.00045160 RMS(Int)= 0.03220406 - Iteration 4 RMS(Cart)= 0.00044529 RMS(Int)= 0.03208215 - Iteration 5 RMS(Cart)= 0.00043913 RMS(Int)= 0.03196194 - Iteration 6 RMS(Cart)= 0.00043310 RMS(Int)= 0.03184337 - Iteration 7 RMS(Cart)= 0.00042721 RMS(Int)= 0.03172642 - Iteration 8 RMS(Cart)= 0.00042145 RMS(Int)= 0.03161104 - Iteration 9 RMS(Cart)= 0.00041582 RMS(Int)= 0.03149721 - Iteration 10 RMS(Cart)= 0.00041032 RMS(Int)= 0.03138488 - Iteration 11 RMS(Cart)= 0.00040493 RMS(Int)= 0.03127403 - Iteration 12 RMS(Cart)= 0.00039966 RMS(Int)= 0.03116462 - Iteration 13 RMS(Cart)= 0.00039450 RMS(Int)= 0.03105663 - Iteration 14 RMS(Cart)= 0.00038946 RMS(Int)= 0.03095001 - Iteration 15 RMS(Cart)= 0.00038452 RMS(Int)= 0.03084475 - Iteration 16 RMS(Cart)= 0.00037968 RMS(Int)= 0.03074081 - Iteration 17 RMS(Cart)= 0.00037494 RMS(Int)= 0.03063817 - Iteration 18 RMS(Cart)= 0.00037030 RMS(Int)= 0.03053681 - Iteration 19 RMS(Cart)= 0.00036576 RMS(Int)= 0.03043668 - Iteration 20 RMS(Cart)= 0.00036130 RMS(Int)= 0.03033778 - Iteration 21 RMS(Cart)= 0.00035694 RMS(Int)= 0.03024007 - Iteration 22 RMS(Cart)= 0.00035266 RMS(Int)= 0.03014353 - Iteration 23 RMS(Cart)= 0.00034846 RMS(Int)= 0.03004814 - Iteration 24 RMS(Cart)= 0.00034435 RMS(Int)= 0.02995388 - Iteration 25 RMS(Cart)= 0.00034032 RMS(Int)= 0.02986072 - Iteration 26 RMS(Cart)= 0.00033637 RMS(Int)= 0.02976864 - Iteration 27 RMS(Cart)= 0.00033249 RMS(Int)= 0.02967763 - Iteration 28 RMS(Cart)= 0.00032868 RMS(Int)= 0.02958766 - Iteration 29 RMS(Cart)= 0.00032495 RMS(Int)= 0.02949871 - Iteration 30 RMS(Cart)= 0.00032129 RMS(Int)= 0.02941076 - Iteration 31 RMS(Cart)= 0.00031769 RMS(Int)= 0.02932380 - Iteration 32 RMS(Cart)= 0.00031416 RMS(Int)= 0.02923780 - Iteration 33 RMS(Cart)= 0.00031070 RMS(Int)= 0.02915276 - Iteration 34 RMS(Cart)= 0.00030729 RMS(Int)= 0.02906864 - Iteration 35 RMS(Cart)= 0.00030395 RMS(Int)= 0.02898544 - Iteration 36 RMS(Cart)= 0.00030067 RMS(Int)= 0.02890314 - Iteration 37 RMS(Cart)= 0.00029745 RMS(Int)= 0.02882172 - Iteration 38 RMS(Cart)= 0.00029428 RMS(Int)= 0.02874117 - Iteration 39 RMS(Cart)= 0.00029117 RMS(Int)= 0.02866147 - Iteration 40 RMS(Cart)= 0.00028811 RMS(Int)= 0.02858260 - Iteration 41 RMS(Cart)= 0.00028511 RMS(Int)= 0.02850456 - Iteration 42 RMS(Cart)= 0.00028215 RMS(Int)= 0.02842733 - Iteration 43 RMS(Cart)= 0.00027925 RMS(Int)= 0.02835089 - Iteration 44 RMS(Cart)= 0.00027640 RMS(Int)= 0.02827524 - Iteration 45 RMS(Cart)= 0.00027359 RMS(Int)= 0.02820035 - Iteration 46 RMS(Cart)= 0.00027083 RMS(Int)= 0.02812622 - Iteration 47 RMS(Cart)= 0.00026812 RMS(Int)= 0.02805283 - Iteration 48 RMS(Cart)= 0.00026545 RMS(Int)= 0.02798017 - Iteration 49 RMS(Cart)= 0.00026283 RMS(Int)= 0.02790823 - Iteration 50 RMS(Cart)= 0.00026024 RMS(Int)= 0.02783700 - Iteration 51 RMS(Cart)= 0.00025770 RMS(Int)= 0.02776646 - Iteration 52 RMS(Cart)= 0.00025520 RMS(Int)= 0.02769661 - Iteration 53 RMS(Cart)= 0.00025274 RMS(Int)= 0.02762743 - Iteration 54 RMS(Cart)= 0.00025032 RMS(Int)= 0.02755891 - Iteration 55 RMS(Cart)= 0.00024794 RMS(Int)= 0.02749105 - Iteration 56 RMS(Cart)= 0.00024559 RMS(Int)= 0.02742383 - Iteration 57 RMS(Cart)= 0.00024328 RMS(Int)= 0.02735724 - Iteration 58 RMS(Cart)= 0.00024101 RMS(Int)= 0.02729127 - Iteration 59 RMS(Cart)= 0.00023877 RMS(Int)= 0.02722592 - Iteration 60 RMS(Cart)= 0.00023656 RMS(Int)= 0.02716117 - Iteration 61 RMS(Cart)= 0.00023439 RMS(Int)= 0.02709702 - Iteration 62 RMS(Cart)= 0.00023225 RMS(Int)= 0.02703345 - Iteration 63 RMS(Cart)= 0.00023014 RMS(Int)= 0.02697046 - Iteration 64 RMS(Cart)= 0.00022807 RMS(Int)= 0.02690803 - Iteration 65 RMS(Cart)= 0.00022602 RMS(Int)= 0.02684617 - Iteration 66 RMS(Cart)= 0.00022401 RMS(Int)= 0.02678486 - Iteration 67 RMS(Cart)= 0.00022202 RMS(Int)= 0.02672409 - Iteration 68 RMS(Cart)= 0.00022006 RMS(Int)= 0.02666386 - Iteration 69 RMS(Cart)= 0.00021814 RMS(Int)= 0.02660416 - Iteration 70 RMS(Cart)= 0.00021624 RMS(Int)= 0.02654497 - Iteration 71 RMS(Cart)= 0.00021436 RMS(Int)= 0.02648630 - Iteration 72 RMS(Cart)= 0.00021251 RMS(Int)= 0.02642814 - Iteration 73 RMS(Cart)= 0.00021069 RMS(Int)= 0.02637047 - Iteration 74 RMS(Cart)= 0.00020890 RMS(Int)= 0.02631329 - Iteration 75 RMS(Cart)= 0.00020713 RMS(Int)= 0.02625660 - Iteration 76 RMS(Cart)= 0.00020538 RMS(Int)= 0.02620039 - Iteration 77 RMS(Cart)= 0.00020366 RMS(Int)= 0.02614465 - Iteration 78 RMS(Cart)= 0.00020196 RMS(Int)= 0.02608938 - Iteration 79 RMS(Cart)= 0.00020029 RMS(Int)= 0.02603456 - Iteration 80 RMS(Cart)= 0.00019863 RMS(Int)= 0.02598019 - Iteration 81 RMS(Cart)= 0.00019700 RMS(Int)= 0.02592628 - Iteration 82 RMS(Cart)= 0.00019539 RMS(Int)= 0.02587280 - Iteration 83 RMS(Cart)= 0.00019381 RMS(Int)= 0.02581975 - Iteration 84 RMS(Cart)= 0.00019224 RMS(Int)= 0.02576714 - Iteration 85 RMS(Cart)= 0.00019070 RMS(Int)= 0.02571495 - Iteration 86 RMS(Cart)= 0.00018917 RMS(Int)= 0.02566317 - Iteration 87 RMS(Cart)= 0.00018767 RMS(Int)= 0.02561181 - Iteration 88 RMS(Cart)= 0.00018618 RMS(Int)= 0.02556085 - Iteration 89 RMS(Cart)= 0.00018472 RMS(Int)= 0.02551030 - Iteration 90 RMS(Cart)= 0.00018327 RMS(Int)= 0.02546014 - Iteration 91 RMS(Cart)= 0.00020874 RMS(Int)= 0.02540301 - Iteration 92 RMS(Cart)= 0.00020701 RMS(Int)= 0.02534635 - Iteration 93 RMS(Cart)= 0.00020529 RMS(Int)= 0.02529017 - Iteration 94 RMS(Cart)= 0.00020360 RMS(Int)= 0.02523444 - Iteration 95 RMS(Cart)= 0.00020193 RMS(Int)= 0.02517918 - Iteration 96 RMS(Cart)= 0.00020028 RMS(Int)= 0.02512436 - Iteration 97 RMS(Cart)= 0.00019866 RMS(Int)= 0.02506999 - Iteration 98 RMS(Cart)= 0.00019706 RMS(Int)= 0.02501606 - Iteration 99 RMS(Cart)= 0.00019548 RMS(Int)= 0.02496256 - Iteration100 RMS(Cart)= 0.00019392 RMS(Int)= 0.02490949 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01224302 RMS(Int)= 0.03107798 - Iteration 2 RMS(Cart)= 0.00071117 RMS(Int)= 0.03087736 - Iteration 3 RMS(Cart)= 0.00069739 RMS(Int)= 0.03068062 - Iteration 4 RMS(Cart)= 0.00068407 RMS(Int)= 0.03048765 - Iteration 5 RMS(Cart)= 0.00067118 RMS(Int)= 0.03029832 - Iteration 6 RMS(Cart)= 0.00065870 RMS(Int)= 0.03011251 - Iteration 7 RMS(Cart)= 0.00064662 RMS(Int)= 0.02993011 - Iteration 8 RMS(Cart)= 0.00063491 RMS(Int)= 0.02975102 - Iteration 9 RMS(Cart)= 0.00062356 RMS(Int)= 0.02957512 - Iteration 10 RMS(Cart)= 0.00061256 RMS(Int)= 0.02940234 - Iteration 11 RMS(Cart)= 0.00060189 RMS(Int)= 0.02923257 - Iteration 12 RMS(Cart)= 0.00059153 RMS(Int)= 0.02906572 - Iteration 13 RMS(Cart)= 0.00058148 RMS(Int)= 0.02890171 - Iteration 14 RMS(Cart)= 0.00057171 RMS(Int)= 0.02874046 - Iteration 15 RMS(Cart)= 0.00056223 RMS(Int)= 0.02858188 - Iteration 16 RMS(Cart)= 0.00055300 RMS(Int)= 0.02842591 - Iteration 17 RMS(Cart)= 0.00054404 RMS(Int)= 0.02827246 - Iteration 18 RMS(Cart)= 0.00053532 RMS(Int)= 0.02812148 - Iteration 19 RMS(Cart)= 0.00052684 RMS(Int)= 0.02797289 - Iteration 20 RMS(Cart)= 0.00051859 RMS(Int)= 0.02782663 - Iteration 21 RMS(Cart)= 0.00051055 RMS(Int)= 0.02768264 - Iteration 22 RMS(Cart)= 0.00050272 RMS(Int)= 0.02754086 - Iteration 23 RMS(Cart)= 0.00049510 RMS(Int)= 0.02740123 - Iteration 24 RMS(Cart)= 0.00048767 RMS(Int)= 0.02726370 - Iteration 25 RMS(Cart)= 0.00048043 RMS(Int)= 0.02712821 - Iteration 26 RMS(Cart)= 0.00047338 RMS(Int)= 0.02699471 - Iteration 27 RMS(Cart)= 0.00046649 RMS(Int)= 0.02686315 - Iteration 28 RMS(Cart)= 0.00045978 RMS(Int)= 0.02673349 - Iteration 29 RMS(Cart)= 0.00045323 RMS(Int)= 0.02660568 - Iteration 30 RMS(Cart)= 0.00044683 RMS(Int)= 0.02647967 - Iteration 31 RMS(Cart)= 0.00044059 RMS(Int)= 0.02635543 - Iteration 32 RMS(Cart)= 0.00043450 RMS(Int)= 0.02623290 - Iteration 33 RMS(Cart)= 0.00042854 RMS(Int)= 0.02611205 - Iteration 34 RMS(Cart)= 0.00042273 RMS(Int)= 0.02599285 - Iteration 35 RMS(Cart)= 0.00041705 RMS(Int)= 0.02587525 - Iteration 36 RMS(Cart)= 0.00041149 RMS(Int)= 0.02575921 - Iteration 37 RMS(Cart)= 0.00040607 RMS(Int)= 0.02564471 - Iteration 38 RMS(Cart)= 0.00040076 RMS(Int)= 0.02553170 - Iteration 39 RMS(Cart)= 0.00039557 RMS(Int)= 0.02542016 - Iteration 40 RMS(Cart)= 0.00039049 RMS(Int)= 0.02531005 - Iteration 41 RMS(Cart)= 0.00038552 RMS(Int)= 0.02520135 - Iteration 42 RMS(Cart)= 0.00038066 RMS(Int)= 0.02509401 - Iteration 43 RMS(Cart)= 0.00037590 RMS(Int)= 0.02498802 - Iteration 44 RMS(Cart)= 0.00037124 RMS(Int)= 0.02488335 - Iteration 45 RMS(Cart)= 0.00036668 RMS(Int)= 0.02477996 - Iteration 46 RMS(Cart)= 0.00036221 RMS(Int)= 0.02467783 - Iteration 47 RMS(Cart)= 0.00035784 RMS(Int)= 0.02457693 - Iteration 48 RMS(Cart)= 0.00035355 RMS(Int)= 0.02447725 - Iteration 49 RMS(Cart)= 0.00034935 RMS(Int)= 0.02437875 - Iteration 50 RMS(Cart)= 0.00034523 RMS(Int)= 0.02428141 - Iteration 51 RMS(Cart)= 0.00034120 RMS(Int)= 0.02418521 - Iteration 52 RMS(Cart)= 0.00033724 RMS(Int)= 0.02409013 - Iteration 53 RMS(Cart)= 0.00033336 RMS(Int)= 0.02399614 - Iteration 54 RMS(Cart)= 0.00032956 RMS(Int)= 0.02390322 - Iteration 55 RMS(Cart)= 0.00032583 RMS(Int)= 0.02381136 - Iteration 56 RMS(Cart)= 0.00032217 RMS(Int)= 0.02372053 - Iteration 57 RMS(Cart)= 0.00031858 RMS(Int)= 0.02363071 - Iteration 58 RMS(Cart)= 0.00014143 RMS(Int)= 0.02359085 - Iteration 59 RMS(Cart)= 0.00014046 RMS(Int)= 0.02355125 - Iteration 60 RMS(Cart)= 0.00013951 RMS(Int)= 0.02351192 - Iteration 61 RMS(Cart)= 0.00013857 RMS(Int)= 0.02347286 - Iteration 62 RMS(Cart)= 0.00013764 RMS(Int)= 0.02343406 - Iteration 63 RMS(Cart)= 0.00013672 RMS(Int)= 0.02339552 - Iteration 64 RMS(Cart)= 0.00013581 RMS(Int)= 0.02335724 - Iteration 65 RMS(Cart)= 0.00013491 RMS(Int)= 0.02331921 - Iteration 66 RMS(Cart)= 0.00013402 RMS(Int)= 0.02328143 - Iteration 67 RMS(Cart)= 0.00013314 RMS(Int)= 0.02324391 - Iteration 68 RMS(Cart)= 0.00013226 RMS(Int)= 0.02320662 - Iteration 69 RMS(Cart)= 0.00013140 RMS(Int)= 0.02316958 - Iteration 70 RMS(Cart)= 0.00013055 RMS(Int)= 0.02313278 - Iteration 71 RMS(Cart)= 0.00012970 RMS(Int)= 0.02309622 - Iteration 72 RMS(Cart)= 0.00012887 RMS(Int)= 0.02305990 - Iteration 73 RMS(Cart)= 0.00012804 RMS(Int)= 0.02302381 - Iteration 74 RMS(Cart)= 0.00012722 RMS(Int)= 0.02298794 - Iteration 75 RMS(Cart)= 0.00012641 RMS(Int)= 0.02295231 - Iteration 76 RMS(Cart)= 0.00012561 RMS(Int)= 0.02291690 - Iteration 77 RMS(Cart)= 0.00012482 RMS(Int)= 0.02288172 - Iteration 78 RMS(Cart)= 0.00012403 RMS(Int)= 0.02284676 - Iteration 79 RMS(Cart)= 0.00012326 RMS(Int)= 0.02281201 - Iteration 80 RMS(Cart)= 0.00012249 RMS(Int)= 0.02277749 - Iteration 81 RMS(Cart)= 0.00012173 RMS(Int)= 0.02274317 - Iteration 82 RMS(Cart)= 0.00012098 RMS(Int)= 0.02270907 - Iteration 83 RMS(Cart)= 0.00012023 RMS(Int)= 0.02267518 - Iteration 84 RMS(Cart)= 0.00011949 RMS(Int)= 0.02264150 - Iteration 85 RMS(Cart)= 0.00011876 RMS(Int)= 0.02260803 - Iteration 86 RMS(Cart)= 0.00011804 RMS(Int)= 0.02257476 - Iteration 87 RMS(Cart)= 0.00011732 RMS(Int)= 0.02254169 - Iteration 88 RMS(Cart)= 0.00011661 RMS(Int)= 0.02250882 - Iteration 89 RMS(Cart)= 0.00011591 RMS(Int)= 0.02247614 - Iteration 90 RMS(Cart)= 0.00011522 RMS(Int)= 0.02244367 - Iteration 91 RMS(Cart)= 0.00011453 RMS(Int)= 0.02241139 - Iteration 92 RMS(Cart)= 0.00011385 RMS(Int)= 0.02237930 - Iteration 93 RMS(Cart)= 0.00011317 RMS(Int)= 0.02234740 - Iteration 94 RMS(Cart)= 0.00011250 RMS(Int)= 0.02231569 - Iteration 95 RMS(Cart)= 0.00011184 RMS(Int)= 0.02228416 - Iteration 96 RMS(Cart)= 0.00011118 RMS(Int)= 0.02225282 - Iteration 97 RMS(Cart)= 0.00011053 RMS(Int)= 0.02222167 - Iteration 98 RMS(Cart)= 0.00010989 RMS(Int)= 0.02219069 - Iteration 99 RMS(Cart)= 0.00010925 RMS(Int)= 0.02215990 - Iteration100 RMS(Cart)= 0.00010862 RMS(Int)= 0.02212928 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01133067 RMS(Int)= 0.02993016 - Iteration 2 RMS(Cart)= 0.00221605 RMS(Int)= 0.02927855 - Iteration 3 RMS(Cart)= 0.00207223 RMS(Int)= 0.02866935 - Iteration 4 RMS(Cart)= 0.00194353 RMS(Int)= 0.02809810 - Iteration 5 RMS(Cart)= 0.00182784 RMS(Int)= 0.02756094 - Iteration 6 RMS(Cart)= 0.00172336 RMS(Int)= 0.02705457 - Iteration 7 RMS(Cart)= 0.00162861 RMS(Int)= 0.02657611 - Iteration 8 RMS(Cart)= 0.00154239 RMS(Int)= 0.02612304 - Iteration 9 RMS(Cart)= 0.00146363 RMS(Int)= 0.02569316 - Iteration 10 RMS(Cart)= 0.00139145 RMS(Int)= 0.02528452 - Iteration 11 RMS(Cart)= 0.00132510 RMS(Int)= 0.02489542 - Iteration 12 RMS(Cart)= 0.00126393 RMS(Int)= 0.02452431 - Iteration 13 RMS(Cart)= 0.00120740 RMS(Int)= 0.02416983 - Iteration 14 RMS(Cart)= 0.00115502 RMS(Int)= 0.02383076 - Iteration 15 RMS(Cart)= 0.00110637 RMS(Int)= 0.02350600 - Iteration 16 RMS(Cart)= 0.00106110 RMS(Int)= 0.02319456 - Iteration 17 RMS(Cart)= 0.00101887 RMS(Int)= 0.02289553 - Iteration 18 RMS(Cart)= 0.00097940 RMS(Int)= 0.02260811 - Iteration 19 RMS(Cart)= 0.00094246 RMS(Int)= 0.02233155 - Iteration 20 RMS(Cart)= 0.00090781 RMS(Int)= 0.02206517 - Iteration 21 RMS(Cart)= 0.00087525 RMS(Int)= 0.02180836 - Iteration 22 RMS(Cart)= 0.00084463 RMS(Int)= 0.02156055 - Iteration 23 RMS(Cart)= 0.00081577 RMS(Int)= 0.02132122 - Iteration 24 RMS(Cart)= 0.00078854 RMS(Int)= 0.02108990 - Iteration 25 RMS(Cart)= 0.00076280 RMS(Int)= 0.02086613 - Iteration 26 RMS(Cart)= 0.00073846 RMS(Int)= 0.02064952 - Iteration 27 RMS(Cart)= 0.00071539 RMS(Int)= 0.02043968 - Iteration 28 RMS(Cart)= 0.00069352 RMS(Int)= 0.02023627 - Iteration 29 RMS(Cart)= 0.00067275 RMS(Int)= 0.02003896 - Iteration 30 RMS(Cart)= 0.00065301 RMS(Int)= 0.01984745 - Iteration 31 RMS(Cart)= 0.00063422 RMS(Int)= 0.01966145 - Iteration 32 RMS(Cart)= 0.00061632 RMS(Int)= 0.01948071 - Iteration 33 RMS(Cart)= 0.00059926 RMS(Int)= 0.01930499 - Iteration 34 RMS(Cart)= 0.00058297 RMS(Int)= 0.01913404 - Iteration 35 RMS(Cart)= 0.00056742 RMS(Int)= 0.01896767 - Iteration 36 RMS(Cart)= 0.00055255 RMS(Int)= 0.01880565 - Iteration 37 RMS(Cart)= 0.00053833 RMS(Int)= 0.01864782 - Iteration 38 RMS(Cart)= 0.00052470 RMS(Int)= 0.01849398 - Iteration 39 RMS(Cart)= 0.00051165 RMS(Int)= 0.01834398 - Iteration 40 RMS(Cart)= 0.00049912 RMS(Int)= 0.01819765 - Iteration 41 RMS(Cart)= 0.00048710 RMS(Int)= 0.01805485 - Iteration 42 RMS(Cart)= 0.00047556 RMS(Int)= 0.01791544 - Iteration 43 RMS(Cart)= 0.00046446 RMS(Int)= 0.01777929 - Iteration 44 RMS(Cart)= 0.00045379 RMS(Int)= 0.01764627 - Iteration 45 RMS(Cart)= 0.00044351 RMS(Int)= 0.01751627 - Iteration 46 RMS(Cart)= 0.00043360 RMS(Int)= 0.01738918 - Iteration 47 RMS(Cart)= 0.00042406 RMS(Int)= 0.01726488 - Iteration 48 RMS(Cart)= 0.00041484 RMS(Int)= 0.01714329 - Iteration 49 RMS(Cart)= 0.00040593 RMS(Int)= 0.01702432 - Iteration 50 RMS(Cart)= 0.00039732 RMS(Int)= 0.01690787 - Iteration 51 RMS(Cart)= 0.00038896 RMS(Int)= 0.01679387 - Iteration 52 RMS(Cart)= 0.00038082 RMS(Int)= 0.01668226 - Iteration 53 RMS(Cart)= 0.00037283 RMS(Int)= 0.01657298 - Iteration 54 RMS(Cart)= 0.00036467 RMS(Int)= 0.22047652 - Iteration 55 RMS(Cart)= 0.05063078 RMS(Int)= 0.21955376 - Iteration 56 RMS(Cart)= 0.00590188 RMS(Int)= 0.20722616 - Iteration 57 RMS(Cart)= 0.00076652 RMS(Int)= 0.19326013 - Iteration 58 RMS(Cart)= 0.00083121 RMS(Int)= 0.17932953 - Iteration 59 RMS(Cart)= 0.00077677 RMS(Int)= 0.16569762 - Iteration 60 RMS(Cart)= 0.00000254 RMS(Int)= 0.16565360 - Iteration 61 RMS(Cart)= 0.00000254 RMS(Int)= 0.16560964 - Iteration 62 RMS(Cart)= 0.00000253 RMS(Int)= 0.16556576 - Iteration 63 RMS(Cart)= 0.00000252 RMS(Int)= 0.16552193 - Iteration 64 RMS(Cart)= 0.00000252 RMS(Int)= 0.16547817 - Iteration 65 RMS(Cart)= 0.00000251 RMS(Int)= 0.16543448 - Iteration 66 RMS(Cart)= 0.00000251 RMS(Int)= 0.16539084 - Iteration 67 RMS(Cart)= 0.00000250 RMS(Int)= 0.16534727 - Iteration 68 RMS(Cart)= 0.00000250 RMS(Int)= 0.16530376 - Iteration 69 RMS(Cart)= 0.00000249 RMS(Int)= 0.16526031 - Iteration 70 RMS(Cart)= 0.00000248 RMS(Int)= 0.16521692 - Iteration 71 RMS(Cart)= 0.00000248 RMS(Int)= 0.16517359 - Iteration 72 RMS(Cart)= 0.00000247 RMS(Int)= 0.16513032 - Iteration 73 RMS(Cart)= 0.00000247 RMS(Int)= 0.16508712 - Iteration 74 RMS(Cart)= 0.00000246 RMS(Int)= 0.16504397 - Iteration 75 RMS(Cart)= 0.00000246 RMS(Int)= 0.16500088 - Iteration 76 RMS(Cart)= 0.00000245 RMS(Int)= 0.16495786 - Iteration 77 RMS(Cart)= 0.00000245 RMS(Int)= 0.16491489 - Iteration 78 RMS(Cart)= 0.00000244 RMS(Int)= 0.16487198 - Iteration 79 RMS(Cart)= 0.00000243 RMS(Int)= 0.16482913 - Iteration 80 RMS(Cart)= 0.00000243 RMS(Int)= 0.16478634 - Iteration 81 RMS(Cart)= 0.00000242 RMS(Int)= 0.16474360 - Iteration 82 RMS(Cart)= 0.00000242 RMS(Int)= 0.16470092 - Iteration 83 RMS(Cart)= 0.00000241 RMS(Int)= 0.16465831 - Iteration 84 RMS(Cart)= 0.00000241 RMS(Int)= 0.16461574 - Iteration 85 RMS(Cart)= 0.00000240 RMS(Int)= 0.16457324 - Iteration 86 RMS(Cart)= 0.00000240 RMS(Int)= 0.16453079 - Iteration 87 RMS(Cart)= 0.00000239 RMS(Int)= 0.16448840 - Iteration 88 RMS(Cart)= 0.00000239 RMS(Int)= 0.16444606 - Iteration 89 RMS(Cart)= 0.00000238 RMS(Int)= 0.16440378 - Iteration 90 RMS(Cart)= 0.00000238 RMS(Int)= 0.16436156 - Iteration 91 RMS(Cart)= 0.00000237 RMS(Int)= 0.16431939 - Iteration 92 RMS(Cart)= 0.00000237 RMS(Int)= 0.16427727 - Iteration 93 RMS(Cart)= 0.00000236 RMS(Int)= 0.16423521 - Iteration 94 RMS(Cart)= 0.00000236 RMS(Int)= 0.16419321 - Iteration 95 RMS(Cart)= 0.00000235 RMS(Int)= 0.16415126 - Iteration 96 RMS(Cart)= 0.00000235 RMS(Int)= 0.16410936 - Iteration 97 RMS(Cart)= 0.00000234 RMS(Int)= 0.16406752 - Iteration 98 RMS(Cart)= 0.00000234 RMS(Int)= 0.16402573 - Iteration 99 RMS(Cart)= 0.00000233 RMS(Int)= 0.16398399 - Iteration100 RMS(Cart)= 0.00000233 RMS(Int)= 0.16394231 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 7.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01043831 RMS(Int)= 0.02903689 - Iteration 2 RMS(Cart)= 0.00195887 RMS(Int)= 0.02843017 - Iteration 3 RMS(Cart)= 0.00183608 RMS(Int)= 0.02786161 - Iteration 4 RMS(Cart)= 0.00172582 RMS(Int)= 0.02732731 - Iteration 5 RMS(Cart)= 0.00162637 RMS(Int)= 0.02682389 - Iteration 6 RMS(Cart)= 0.00153627 RMS(Int)= 0.02634845 - Iteration 7 RMS(Cart)= 0.00145430 RMS(Int)= 0.02589846 - Iteration 8 RMS(Cart)= 0.00137955 RMS(Int)= 0.02547166 - Iteration 9 RMS(Cart)= 0.00131109 RMS(Int)= 0.02506609 - Iteration 10 RMS(Cart)= 0.00124820 RMS(Int)= 0.02468003 - Iteration 11 RMS(Cart)= 0.00119028 RMS(Int)= 0.02431193 - Iteration 12 RMS(Cart)= 0.00113675 RMS(Int)= 0.02396043 - Iteration 13 RMS(Cart)= 0.00108719 RMS(Int)= 0.02362429 - Iteration 14 RMS(Cart)= 0.00104118 RMS(Int)= 0.02330240 - Iteration 15 RMS(Cart)= 0.00099839 RMS(Int)= 0.02299378 - Iteration 16 RMS(Cart)= 0.00095851 RMS(Int)= 0.02269751 - Iteration 17 RMS(Cart)= 0.00092123 RMS(Int)= 0.02241279 - Iteration 18 RMS(Cart)= 0.00088635 RMS(Int)= 0.02213887 - Iteration 19 RMS(Cart)= 0.00085366 RMS(Int)= 0.02187507 - Iteration 20 RMS(Cart)= 0.00082296 RMS(Int)= 0.02162078 - Iteration 21 RMS(Cart)= 0.00079408 RMS(Int)= 0.02137544 - Iteration 22 RMS(Cart)= 0.00076687 RMS(Int)= 0.02113851 - Iteration 23 RMS(Cart)= 0.00074121 RMS(Int)= 0.02090953 - Iteration 24 RMS(Cart)= 0.00071697 RMS(Int)= 0.02068805 - Iteration 25 RMS(Cart)= 0.00069404 RMS(Int)= 0.02047366 - Iteration 26 RMS(Cart)= 0.00067233 RMS(Int)= 0.02026600 - Iteration 27 RMS(Cart)= 0.00065173 RMS(Int)= 0.02006471 - Iteration 28 RMS(Cart)= 0.00063219 RMS(Int)= 0.01986946 - Iteration 29 RMS(Cart)= 0.00061361 RMS(Int)= 0.01967996 - Iteration 30 RMS(Cart)= 0.00059594 RMS(Int)= 0.01949593 - Iteration 31 RMS(Cart)= 0.00057912 RMS(Int)= 0.01931710 - Iteration 32 RMS(Cart)= 0.00056308 RMS(Int)= 0.01914324 - Iteration 33 RMS(Cart)= 0.00054777 RMS(Int)= 0.01897410 - Iteration 34 RMS(Cart)= 0.00053316 RMS(Int)= 0.01880949 - Iteration 35 RMS(Cart)= 0.00051919 RMS(Int)= 0.01864919 - Iteration 36 RMS(Cart)= 0.00050583 RMS(Int)= 0.01849303 - Iteration 37 RMS(Cart)= 0.00049304 RMS(Int)= 0.01834082 - Iteration 38 RMS(Cart)= 0.00048079 RMS(Int)= 0.01819240 - Iteration 39 RMS(Cart)= 0.00046904 RMS(Int)= 0.01804761 - Iteration 40 RMS(Cart)= 0.00045777 RMS(Int)= 0.01790631 - Iteration 41 RMS(Cart)= 0.00044695 RMS(Int)= 0.01776835 - Iteration 42 RMS(Cart)= 0.00043655 RMS(Int)= 0.01763361 - Iteration 43 RMS(Cart)= 0.00042655 RMS(Int)= 0.01750196 - Iteration 44 RMS(Cart)= 0.00041693 RMS(Int)= 0.01737328 - Iteration 45 RMS(Cart)= 0.00040768 RMS(Int)= 0.01724746 - Iteration 46 RMS(Cart)= 0.00039875 RMS(Int)= 0.01712440 - Iteration 47 RMS(Cart)= 0.00039016 RMS(Int)= 0.01700399 - Iteration 48 RMS(Cart)= 0.00038187 RMS(Int)= 0.01688615 - Iteration 49 RMS(Cart)= 0.00037387 RMS(Int)= 0.01677078 - Iteration 50 RMS(Cart)= 0.00036616 RMS(Int)= 0.01665779 - Iteration 51 RMS(Cart)= 0.00035870 RMS(Int)= 0.01654711 - Iteration 52 RMS(Cart)= 0.00035149 RMS(Int)= 0.01643865 - Iteration 53 RMS(Cart)= 0.00034453 RMS(Int)= 0.01633235 - Iteration 54 RMS(Cart)= 0.00033779 RMS(Int)= 0.01622812 - Iteration 55 RMS(Cart)= 0.00033127 RMS(Int)= 0.01612592 - Iteration 56 RMS(Cart)= 0.00032496 RMS(Int)= 0.01602566 - Iteration 57 RMS(Cart)= 0.00031884 RMS(Int)= 0.01592729 - Iteration 58 RMS(Cart)= 0.00031291 RMS(Int)= 0.01583075 - Iteration 59 RMS(Cart)= 0.00030717 RMS(Int)= 0.01573599 - Iteration 60 RMS(Cart)= 0.00030159 RMS(Int)= 0.01564296 - Iteration 61 RMS(Cart)= 0.00029618 RMS(Int)= 0.01555159 - Iteration 62 RMS(Cart)= 0.00029092 RMS(Int)= 0.01546185 - Iteration 63 RMS(Cart)= 0.00028581 RMS(Int)= 0.01537368 - Iteration 64 RMS(Cart)= 0.00028085 RMS(Int)= 0.01528705 - Iteration 65 RMS(Cart)= 0.00027601 RMS(Int)= 0.01520191 - Iteration 66 RMS(Cart)= 0.00027130 RMS(Int)= 0.01511823 - Iteration 67 RMS(Cart)= 0.00026670 RMS(Int)= 0.01503597 - Iteration 68 RMS(Cart)= 0.00026219 RMS(Int)= 0.01495510 - Iteration 69 RMS(Cart)= 0.00025773 RMS(Int)= 0.01487560 - Iteration 70 RMS(Cart)= 0.00025318 RMS(Int)= 0.22034165 - Iteration 71 RMS(Cart)= 0.04350973 RMS(Int)= 0.21959979 - Iteration 72 RMS(Cart)= 0.00468421 RMS(Int)= 0.20722128 - Iteration 73 RMS(Cart)= 0.00066427 RMS(Int)= 0.19325630 - Iteration 74 RMS(Cart)= 0.00072039 RMS(Int)= 0.17930498 - Iteration 75 RMS(Cart)= 0.00067879 RMS(Int)= 0.16552793 - Iteration 76 RMS(Cart)= 0.00056373 RMS(Int)= 0.15212107 - Iteration 77 RMS(Cart)= 0.00043317 RMS(Int)= 0.13939383 - Iteration 78 RMS(Cart)= 0.00033931 RMS(Int)= 0.12790719 - Iteration 79 RMS(Cart)= 0.00027612 RMS(Int)= 0.11868288 - Iteration 80 RMS(Cart)= 0.00019539 RMS(Int)= 0.11289400 - Iteration 81 RMS(Cart)= 0.00010907 RMS(Int)= 0.11005355 - Iteration 82 RMS(Cart)= 0.00006967 RMS(Int)= 0.10833197 - Iteration 83 RMS(Cart)= 0.00005640 RMS(Int)= 0.10695515 - Iteration 84 RMS(Cart)= 0.00005065 RMS(Int)= 0.10571921 - Iteration 85 RMS(Cart)= 0.00004759 RMS(Int)= 0.10455350 - Iteration 86 RMS(Cart)= 0.00004572 RMS(Int)= 0.10342590 - Iteration 87 RMS(Cart)= 0.00004451 RMS(Int)= 0.10231823 - Iteration 88 RMS(Cart)= 0.00004369 RMS(Int)= 0.10121788 - Iteration 89 RMS(Cart)= 0.00004313 RMS(Int)= 0.10011381 - Iteration 90 RMS(Cart)= 0.00004278 RMS(Int)= 0.09899368 - Iteration 91 RMS(Cart)= 0.00004262 RMS(Int)= 0.09783978 - Iteration 92 RMS(Cart)= 0.00004264 RMS(Int)= 0.09661969 - Iteration 93 RMS(Cart)= 0.00004291 RMS(Int)= 0.09525413 - Iteration 94 RMS(Cart)= 0.00004361 RMS(Int)= 0.09341231 - Iteration 95 RMS(Cart)= 0.00004493 RMS(Int)= 0.11309346 - Iteration 96 RMS(Cart)= 0.00000036 RMS(Int)= 0.11122527 - ITry= 8 IFail=0 DXMaxC= 6.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84537 0.00062 -0.00207 0.00312 -0.00102 1.84435 - R2 1.82944 0.00111 -0.00226 0.00675 -0.00099 1.82845 - R3 3.95500 -0.00253 0.00879 -0.03688 -0.00227 3.95273 - R4 3.73507 -0.00273 -0.04528 -0.09667 -0.07447 3.66060 - R5 4.91080 -0.00134 0.03048 -0.02200 0.02506 4.93586 - R6 4.85717 -0.00040 0.06434 0.00045 0.06357 4.92074 - R7 1.83484 0.00059 0.00131 0.00120 0.00166 1.83650 - R8 1.83305 0.00080 -0.00262 0.00551 -0.00097 1.83208 - R9 3.85128 -0.00227 0.01927 -0.01713 0.01284 3.86413 - R10 4.38183 -0.00010 0.05583 0.00518 0.05712 4.43895 - R11 4.46209 0.00032 0.03927 -0.00610 0.03700 4.49909 - R12 4.65245 -0.00197 0.01689 -0.03456 0.00713 4.65958 - R13 1.83266 0.00013 -0.00320 -0.00008 -0.00297 1.82969 - R14 1.83099 0.00078 -0.00227 0.00627 0.00042 1.83141 - R15 6.40567 0.00092 0.06482 0.01096 0.06840 6.47406 - R16 5.10730 0.00110 0.05193 0.02500 0.05991 5.16721 - R17 1.83161 0.00148 -0.00201 0.00446 -0.00067 1.83094 - R18 1.84790 -0.00434 -0.00393 -0.01413 -0.00626 1.84164 - R19 4.29236 -0.00199 0.01479 -0.03356 0.00517 4.29753 - R20 3.90869 -0.00019 -0.01806 -0.04081 -0.02813 3.88056 - R21 5.14950 -0.00244 0.04670 -0.02763 0.03643 5.18593 - R22 1.84125 0.00090 0.00009 0.00175 0.00062 1.84186 - R23 1.83200 0.00038 -0.00069 -0.00017 -0.00074 1.83126 - R24 4.19776 -0.00078 0.02035 -0.01534 0.01548 4.21324 - R25 1.83719 0.00194 -0.00654 0.00411 -0.00515 1.83205 - R26 1.82898 0.00554 0.00485 0.01515 0.00891 1.83789 - R27 4.56978 -0.00235 -0.01943 -0.06766 -0.04032 4.52946 - R28 1.83543 0.00028 -0.00132 -0.00065 -0.00130 1.83413 - R29 1.83964 -0.00056 -0.00221 -0.00214 -0.00247 1.83717 - R30 3.74689 -0.00252 -0.01518 -0.06151 -0.03316 3.71373 - R31 4.48949 -0.00033 0.04257 -0.00630 0.04013 4.52962 - R32 1.84149 0.00072 -0.00025 0.00511 0.00128 1.84278 - R33 1.83127 0.00061 -0.00127 0.00072 -0.00105 1.83022 - R34 1.83203 0.00190 -0.00245 0.00695 -0.00036 1.83167 - R35 1.82782 0.00208 -0.00491 0.00777 -0.00258 1.82524 - R36 5.79394 0.00400 0.07083 0.00616 0.07155 5.86549 - R37 5.41030 0.00020 0.05168 -0.00574 0.05106 5.46136 - R38 1.83782 0.00282 -0.00252 0.00993 0.00078 1.83860 - R39 1.83301 0.00120 -0.00314 0.00557 -0.00147 1.83155 - R40 1.84524 0.00072 0.00311 0.00445 0.00445 1.84969 - R41 1.83281 -0.00041 0.00334 0.00059 0.00352 1.83633 - R42 1.83706 0.00295 -0.00883 0.00197 -0.00824 1.82881 - R43 1.82768 0.00276 -0.00695 0.00255 -0.00619 1.82149 - A1 1.82257 0.00121 0.00101 0.00887 0.00253 1.82510 - A2 2.29835 0.00133 -0.00311 0.01282 0.00113 2.29948 - A3 2.13729 -0.00253 0.00456 -0.02332 -0.00177 2.13552 - A4 2.76473 0.00322 -0.00088 0.01497 0.00380 2.76853 - A5 2.94541 -0.00020 0.00778 -0.01078 0.00697 2.95238 - A6 2.41528 0.00048 0.00267 0.00892 0.00440 2.41968 - A7 1.30667 0.00087 -0.01129 0.00869 -0.00954 1.29713 - A8 3.12522 0.00133 0.01185 0.00917 0.01524 3.14046 - A9 1.84911 -0.00202 0.00056 -0.01665 -0.00368 1.84543 - A10 1.97489 0.00074 -0.00002 0.00159 0.00138 1.97627 - A11 2.50635 -0.00016 -0.01055 -0.00136 -0.01043 2.49593 - A12 2.94719 0.00011 0.01040 0.00694 0.01236 2.95955 - A13 2.32543 0.00077 0.00742 0.00980 0.00990 2.33533 - A14 0.87427 -0.00073 -0.00928 -0.01294 -0.01287 0.86140 - A15 1.84576 -0.00200 -0.00650 -0.01830 -0.01177 1.83399 - A16 1.31065 0.00075 0.00262 0.01238 0.00604 1.31669 - A17 3.12669 0.00126 0.00440 0.00576 0.00580 3.13249 - A18 1.78408 -0.00087 -0.00516 -0.01284 -0.00861 1.77547 - A19 1.51842 -0.00178 -0.02645 -0.02953 -0.03325 1.48517 - A20 1.84074 -0.00128 -0.00443 -0.00296 -0.00562 1.83512 - A21 2.11175 -0.00069 -0.02377 -0.01853 -0.03256 2.07918 - A22 2.20501 -0.00087 -0.03307 -0.01597 -0.03952 2.16550 - A23 1.81367 0.00227 0.01518 0.01912 0.02158 1.83525 - A24 1.24124 0.00145 -0.00870 0.00413 -0.00815 1.23309 - A25 1.83396 0.00046 0.00122 0.00495 0.00270 1.83666 - A26 1.97609 -0.00123 -0.01250 -0.01802 -0.01737 1.95872 - A27 1.56284 0.00133 -0.00213 0.00334 -0.00126 1.56158 - A28 2.52191 -0.00004 0.00330 0.00700 0.00505 2.52696 - A29 2.09857 -0.00021 -0.00918 -0.01233 -0.01120 2.08736 - A30 2.37372 0.00105 0.01559 0.01684 0.01978 2.39350 - A31 1.80512 -0.00082 -0.00766 -0.00396 -0.00983 1.79528 - A32 2.72126 -0.00148 0.00919 -0.01475 0.00442 2.72568 - A33 1.16598 -0.00183 -0.01843 -0.03206 -0.02733 1.13864 - A34 2.20240 -0.00020 0.00042 -0.01629 -0.00593 2.19647 - A35 1.99257 0.00093 0.00195 0.00860 0.00369 1.99626 - A36 1.08220 0.00165 0.00182 0.02075 0.00819 1.09039 - A37 2.01016 0.00094 -0.02344 0.00556 -0.02219 1.98797 - A38 1.80639 -0.00038 0.00428 -0.00386 0.00315 1.80954 - A39 2.07419 -0.00159 -0.00781 -0.02528 -0.01889 2.05530 - A40 1.08420 -0.00061 -0.01264 -0.00402 -0.01345 1.07075 - A41 1.53056 -0.00047 -0.02012 -0.01741 -0.02543 1.50513 - A42 2.96677 -0.00112 -0.01680 -0.01594 -0.02187 2.94490 - A43 1.82276 -0.00005 0.00118 0.00460 0.00157 1.82433 - A44 1.93686 -0.00017 0.00257 -0.00553 0.00095 1.93781 - A45 2.06536 0.00075 0.01309 0.00713 0.01475 2.08011 - A46 1.83146 0.00001 0.00349 0.00202 0.00410 1.83555 - A47 1.97417 -0.00021 -0.00953 -0.01041 -0.00413 1.97004 - A48 1.82464 -0.00303 -0.01388 -0.02521 -0.02170 1.80293 - A49 1.85272 0.00274 0.00568 0.01971 0.01079 1.86351 - A50 1.55846 0.00245 0.00234 0.01934 0.00864 1.56710 - A51 2.60540 0.00030 0.00805 0.00547 0.01016 2.61557 - A52 2.85563 0.00051 0.01098 0.00280 0.01176 2.86739 - A53 2.70218 0.00164 0.01775 0.02444 0.02458 2.72676 - A54 1.79499 0.00219 -0.00857 0.01708 -0.00120 1.79379 - A55 1.80392 0.00172 -0.02181 0.01356 -0.01764 1.78628 - A56 2.85722 -0.00332 0.01096 -0.01396 0.00698 2.86420 - A57 1.85155 0.00002 -0.00517 0.00318 -0.00422 1.84733 - A58 2.84721 -0.00039 0.02175 -0.00654 0.01945 2.86666 - A59 2.55105 -0.00013 0.02163 -0.00381 0.02087 2.57192 - A60 1.83693 0.00131 0.00502 0.01131 0.00841 1.84534 - A61 1.63929 -0.00017 0.01150 0.00784 0.01331 1.65260 - A62 2.84728 -0.00234 -0.00818 -0.02163 -0.01449 2.83279 - A63 1.65352 0.00080 0.00454 0.01229 0.00855 1.66207 - A64 2.67097 -0.00049 0.00466 -0.00743 0.00230 2.67326 - A65 1.22194 -0.00208 -0.02063 -0.02952 -0.02886 1.19307 - A66 3.82401 -0.00128 0.00054 -0.01507 -0.00230 3.82171 - A67 3.12827 0.00031 0.01959 0.01810 0.01332 3.14159 - A68 3.11594 0.00009 0.01781 -0.00045 0.01694 3.13288 - A69 3.14844 -0.00014 -0.00858 -0.00896 -0.00686 3.14158 - D1 3.05328 0.00050 0.01515 0.00678 0.01842 3.07171 - D2 0.15267 0.00085 0.00315 0.01809 0.00951 0.16218 - D3 1.11436 -0.00028 0.00167 -0.00326 -0.00024 1.11412 - D4 3.03316 -0.00021 0.01591 0.00442 0.01814 3.05129 - D5 -2.24006 0.00001 0.01087 -0.00752 0.00804 -2.23202 - D6 -0.32126 0.00009 0.02510 0.00015 0.02642 -0.29485 - D7 -0.28143 0.00191 0.08916 0.13676 0.13015 -0.15128 - D8 3.05040 0.00029 0.05510 0.04979 0.07026 3.12066 - D9 3.13763 0.00177 0.07606 0.14499 0.11933 -3.02622 - D10 0.18627 0.00015 0.04200 0.05802 0.05945 0.24572 - D11 -2.87445 -0.00026 0.00606 -0.02468 -0.00091 -2.87536 - D12 2.82609 -0.00018 -0.01253 -0.04172 -0.02355 2.80254 - D13 -1.47901 -0.00003 -0.01951 -0.03599 -0.02996 -1.50896 - D14 0.46528 0.00085 0.02591 -0.00851 0.02304 0.48832 - D15 -1.00666 -0.00020 -0.01468 0.01571 -0.01043 -1.01709 - D16 2.65685 0.00010 0.00947 0.01879 0.01486 2.67172 - D17 0.26581 0.00010 -0.02533 0.00017 -0.01989 0.24592 - D18 -1.68447 -0.00104 -0.01893 -0.03202 -0.02925 -1.71372 - D19 1.44863 -0.00035 -0.01371 -0.02727 -0.02138 1.42726 - D20 1.12346 -0.00013 -0.00099 0.00589 0.00062 1.12408 - D21 2.91318 0.00021 0.00828 0.00117 0.00855 2.92173 - D22 -1.49394 -0.00002 0.02187 0.00759 0.02380 -1.47014 - D23 0.29578 0.00032 0.03115 0.00287 0.03174 0.32752 - D24 1.67330 -0.00011 0.00406 0.00804 0.00686 1.68016 - D25 -2.82016 0.00023 0.01334 0.00333 0.01479 -2.80537 - D26 -1.55221 -0.00047 0.01968 -0.01002 0.01945 -1.53276 - D27 -2.43516 0.00001 0.00197 0.00284 -1.58567 2.26236 - D28 2.08905 -0.00017 0.02547 0.00874 0.02683 2.11588 - D29 -0.93762 -0.00031 0.00878 -0.01285 0.00446 -0.93315 - D30 1.71422 -0.00014 0.00081 -0.01466 -0.00316 1.71106 - D31 -2.89270 -0.00078 0.00571 -0.00627 0.00375 -2.88895 - D32 -0.24087 -0.00061 -0.00226 -0.00807 -0.00387 -0.24474 - D33 1.29322 0.00023 0.03833 0.03752 0.04930 1.34252 - D34 -1.98538 0.00045 0.02051 0.04326 0.03380 -1.95158 - D35 -2.09675 0.00025 0.05015 0.04345 0.06304 -2.03371 - D36 0.90784 0.00046 0.03233 0.04918 0.04754 0.95538 - D37 3.03990 -0.00005 -0.00455 0.00556 -0.00135 3.03855 - D38 -0.10328 0.00008 -0.00162 0.00422 -0.00016 -0.10344 - D39 1.78686 -0.00046 -0.05356 -0.00034 -0.05386 1.73300 - D40 -1.25160 -0.00049 -0.15347 0.12680 -0.11519 -1.36679 - D41 -2.22038 -0.00023 0.04138 0.00707 0.04383 -2.17655 - D42 0.32276 -0.00007 0.01110 -0.01023 0.00778 0.33054 - D43 2.20200 0.00027 0.02551 0.00580 0.02757 2.22956 - D44 -0.51787 -0.00032 -0.00810 -0.02476 -0.01545 -0.53332 - D45 0.81850 -0.00024 0.14048 -0.11974 0.10484 0.92334 - D46 -2.92155 -0.00009 0.11020 -0.13704 0.06879 -2.85276 - D47 -1.04231 0.00025 0.12461 -0.12100 0.08858 -0.95373 - D48 2.52101 -0.00033 0.09100 -0.15157 0.04556 2.56657 - D49 0.40609 -0.00008 0.01418 -0.01357 0.00983 0.41592 - D50 2.42057 -0.00026 -0.02867 -0.02438 -0.03454 2.38603 - D51 -1.80327 -0.00051 -0.03612 -0.02385 -0.04425 -1.84752 - D52 0.29695 0.00002 0.01612 -0.00836 0.01296 0.30991 - D53 -2.03299 -0.00023 0.02212 0.01579 0.02532 -2.00767 - D54 -2.33474 0.00013 0.03778 0.02877 0.04526 -2.28948 - D55 -0.02430 -0.00011 -0.01574 -0.00400 -0.01701 -0.04131 - D56 -0.32605 0.00025 -0.00008 0.00898 0.00293 -0.32312 - D57 -2.00557 0.00035 -0.01403 -0.00248 -0.01428 -2.01984 - D58 2.08010 -0.00015 0.01182 0.01577 0.01605 2.09614 - D59 0.53099 -0.00047 0.00587 0.01179 0.00804 0.53903 - D60 2.34247 -0.00042 -0.00376 0.00616 -0.00313 2.33934 - D61 2.83301 -0.00064 -0.02086 -0.01153 -0.02486 2.80815 - D62 -1.63869 -0.00059 -0.03049 -0.01716 -0.03602 -1.67472 - D63 2.68118 0.00033 0.01033 0.02465 0.01879 2.69997 - D64 -0.36272 0.00005 0.02176 0.01877 0.02730 -0.33542 - D65 -0.77424 -0.00078 -0.02849 -0.04264 -0.04198 -0.81622 - D66 -2.88231 0.00016 -0.02347 -0.01384 -0.02721 -2.90952 - D67 2.24574 -0.00058 -0.04461 -0.03832 -0.05628 2.18946 - D68 0.13767 0.00036 -0.03959 -0.00952 -0.04152 0.09616 - D69 -1.41526 0.00171 0.06966 0.05192 0.08527 -1.32999 - D70 -1.10828 0.00089 0.05635 0.04737 0.06985 -1.03844 - D71 1.63447 0.00104 0.07084 0.04819 0.08608 1.72055 - D72 -0.05257 -0.00007 0.04752 0.01167 0.05113 -0.00144 - D73 0.25440 -0.00089 0.03421 0.00712 0.03571 0.29011 - D74 2.99715 -0.00075 0.04870 0.00795 0.05194 3.04910 - D75 0.45666 0.00068 0.01934 0.02925 0.02818 0.48485 - D76 -0.12529 -0.00003 -0.00366 0.00358 -0.00246 -0.12775 - D77 -1.51186 0.00071 0.02488 0.02839 0.03390 -1.47795 - D78 2.87707 -0.00094 -0.01907 -0.01060 -0.02310 2.85397 - D79 -0.79682 -0.00013 -0.03341 -0.01477 -0.03765 -0.83448 - D80 -2.40479 0.00020 0.02491 0.02079 0.03046 -2.37433 - D81 3.09552 0.00037 0.01287 0.01208 0.01689 3.11242 - D82 1.57288 0.00045 0.03663 0.00483 0.03530 1.60818 - D83 0.87255 -0.00017 -0.00104 -0.00273 -0.00221 0.87034 - D84 -2.30967 0.00006 -0.02857 -0.00459 -0.03050 -2.34016 - D85 -0.36211 0.00072 0.03836 -0.02680 0.03074 -0.33137 - D86 2.22156 -0.00041 0.02369 -0.05115 0.00870 2.23026 - D87 0.24944 0.00020 0.00710 0.06357 0.02665 0.27610 - D88 -2.86182 -0.00016 -0.01593 -0.03563 -0.02667 -2.88850 - D89 -2.13650 -0.00091 -0.00618 -0.04946 -0.02096 -2.15746 - D90 2.49186 0.00061 0.02628 -0.00063 0.02630 2.51816 - D91 -3.08960 -0.00152 -0.00366 -0.01893 -0.01041 -3.10001 - D92 2.17087 0.00073 0.04068 0.00984 0.04450 2.21537 - Item Value Threshold Converged? - Maximum Force 0.005539 0.000450 NO - RMS Force 0.001249 0.000300 NO - Maximum Displacement 0.645839 0.001800 NO - RMS Displacement 0.104703 0.001200 NO - Predicted change in Energy=-1.061543D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:03:10 2024, MaxMem= 13421772800 cpu: 37.8 elap: 2.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.092686 3.354475 -0.072158 - 2 1 0 -0.205478 3.456910 -0.465754 - 3 1 0 -1.298112 2.414701 -0.176200 - 4 8 0 -1.467646 -0.191661 -0.156279 - 5 1 0 -0.576618 0.011068 -0.487084 - 6 1 0 -1.531654 -1.159016 -0.149091 - 7 8 0 0.853621 1.133202 -2.149262 - 8 1 0 1.731002 1.107621 -1.740583 - 9 1 0 0.690504 0.227503 -2.453124 - 10 8 0 1.797655 -4.529436 2.035202 - 11 1 0 2.584699 -4.171589 2.472529 - 12 1 0 1.178840 -4.740860 2.757782 - 13 8 0 -2.665275 -3.702457 -0.936264 - 14 1 0 -1.796426 -3.491122 -0.548420 - 15 1 0 -3.114738 -4.246990 -0.272526 - 16 8 0 0.130397 -2.979883 -0.192885 - 17 1 0 0.620322 -3.200496 0.614078 - 18 1 0 0.409725 -3.675362 -0.812707 - 19 8 0 1.401856 4.343143 -1.084983 - 20 1 0 2.163462 3.750195 -1.186916 - 21 1 0 1.180299 4.613666 -1.992113 - 22 8 0 -3.972200 1.175284 0.833085 - 23 1 0 -3.163472 0.733897 0.513611 - 24 1 0 -4.533287 1.274046 0.049860 - 25 8 0 -1.104790 7.256135 0.226924 - 26 1 0 -0.264437 6.773767 0.251906 - 27 1 0 -0.838575 8.154228 -0.008598 - 28 8 0 -3.341728 5.189879 0.827580 - 29 1 0 -2.533961 4.758921 0.498321 - 30 1 0 -3.782992 4.476141 1.312593 - 31 8 0 1.926447 6.908436 0.206109 - 32 1 0 1.924724 6.016298 -0.196583 - 33 1 0 2.861477 7.157821 0.294494 - 34 8 0 1.575025 -5.575269 -0.757062 - 35 1 0 1.803660 -5.365511 0.159616 - 36 1 0 2.412897 -5.739704 -1.204297 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.975986 0.000000 - 3 H 0.967574 1.537494 0.000000 - 4 O 3.566897 3.873101 2.611946 0.000000 - 5 H 3.408352 3.465837 2.528766 0.971834 0.000000 - 6 H 4.535440 4.813085 3.581443 0.969497 1.547717 - 7 O 3.610613 3.058677 3.188286 3.333995 2.463251 - 8 H 3.975577 3.300652 3.651203 3.798619 2.845840 - 9 H 4.315869 3.896343 3.731329 3.179435 2.348991 - 10 O 8.657429 8.605175 7.918025 5.855004 5.710978 - 11 H 8.754440 8.637857 8.091427 6.258750 6.020618 - 12 H 8.871462 8.916891 8.120689 6.015884 6.015946 - 13 O 7.281484 7.584755 6.313989 3.790564 4.284217 - 14 H 6.898135 7.128330 5.938486 3.338909 3.709046 - 15 H 7.868361 8.237184 6.905617 4.378598 4.961768 - 16 O 6.452488 6.451323 5.580543 3.213917 3.087428 - 17 H 6.809770 6.794780 5.986265 3.742480 3.599912 - 18 H 7.226635 7.167157 6.356942 4.011433 3.829969 - 19 O 2.868104 1.937106 3.440145 5.446190 4.799867 - 20 H 3.464358 2.493585 3.845463 5.457599 4.688164 - 21 H 3.230828 2.363945 3.778294 5.785592 5.151290 - 22 O 3.722894 4.591404 3.115375 3.019962 3.824686 - 23 H 3.390975 4.138077 2.603942 2.044807 2.866302 - 24 H 4.022538 4.874493 3.437813 3.404254 4.187918 - 25 O 3.913125 3.965183 4.862032 7.466470 7.299299 - 26 H 3.533068 3.394121 4.500357 7.080361 6.810115 - 27 H 4.806896 4.761786 5.760333 8.370867 8.161412 - 28 O 3.039149 3.809457 3.589646 5.782831 6.016167 - 29 H 2.091695 2.836636 2.734533 5.106250 5.229180 - 30 H 3.226983 4.123100 3.555372 5.413574 5.784164 - 31 O 4.671535 4.112122 5.544149 7.877980 7.370180 - 32 H 4.025612 3.340761 4.833072 7.074501 6.511828 - 33 H 5.498662 4.866307 6.326209 8.541627 7.969156 - 34 O 9.344843 9.210608 8.510695 6.213053 5.992463 - 35 H 9.191338 9.069886 8.382450 6.129434 5.915365 - 36 H 9.811980 9.590571 9.017921 6.851113 6.520964 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.865809 0.000000 - 8 H 4.279652 0.968231 0.000000 - 9 H 3.488408 0.969139 1.537843 0.000000 - 10 O 5.216816 7.103971 6.785088 6.633199 0.000000 - 11 H 5.735228 7.245577 6.808023 6.870374 0.968889 - 12 H 5.350355 7.660904 7.398980 7.216415 0.974553 - 13 O 2.893757 6.102261 6.565900 5.385787 5.425057 - 14 H 2.380816 5.565053 5.917131 4.862190 4.546495 - 15 H 3.472315 6.943808 7.369413 6.265458 5.434795 - 16 O 2.465743 4.611717 4.654568 3.963549 3.185159 - 17 H 3.062853 5.145038 5.033678 4.600416 2.274157 - 18 H 3.246742 5.010559 5.048134 4.242895 3.281216 - 19 O 6.305167 3.425927 3.317642 4.395034 9.413547 - 20 H 6.231478 3.080657 2.734367 4.022717 8.892028 - 21 H 6.638922 3.499292 3.557933 4.437439 10.009831 - 22 O 3.517086 5.673157 6.257385 5.782584 8.202448 - 23 H 2.585561 4.836050 5.401569 4.889896 7.391258 - 24 H 3.869002 5.820202 6.517262 5.886270 8.814920 - 25 O 8.434356 6.853608 7.051029 7.733525 12.271664 - 26 H 8.043363 6.231504 6.329060 7.147215 11.627328 - 27 H 9.340055 7.532648 7.697868 8.434855 13.114960 - 28 O 6.673734 6.551273 6.999492 7.186592 11.060592 - 29 H 6.037031 5.624166 6.044385 6.296186 10.363324 - 30 H 6.241798 6.682654 7.146534 7.227982 10.619143 - 31 O 8.784556 6.328670 6.121868 7.296160 11.583915 - 32 H 7.964543 5.367015 5.149425 6.334464 10.780052 - 33 H 9.416271 6.804371 6.482625 7.764782 11.863969 - 34 O 5.433633 6.889283 6.756676 6.109923 2.989996 - 35 H 5.377195 6.961808 6.746665 6.272745 2.053505 - 36 H 6.136420 7.110636 6.902061 6.335122 3.512497 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.543334 0.000000 - 13 O 6.277115 5.431526 0.000000 - 14 H 5.365018 4.620067 0.974671 0.000000 - 15 H 6.326499 5.278398 0.969062 1.544474 0.000000 - 16 O 3.814209 3.592591 2.981695 2.024948 3.484653 - 17 H 2.873262 2.698172 3.667516 2.697505 3.978931 - 18 H 3.971086 3.804631 3.077600 2.229550 3.611149 - 19 O 9.303530 9.865885 9.016394 8.478951 9.739101 - 20 H 8.736340 9.414252 8.883780 8.277987 9.625512 - 21 H 9.954198 10.491361 9.222861 8.754012 9.995777 - 22 O 8.617990 8.077031 5.350795 5.330844 5.599882 - 23 H 7.806575 7.339274 4.693780 4.565907 5.042779 - 24 H 9.283856 8.725843 5.406246 5.527674 5.709471 - 25 O 12.216707 12.471892 11.130088 10.797363 11.688080 - 26 H 11.526038 11.872198 10.813281 10.409393 11.395452 - 27 H 13.030754 13.341894 12.032389 11.697139 12.611138 - 28 O 11.201137 11.080650 9.090786 8.924187 9.503487 - 29 H 10.481039 10.446812 8.583135 8.348822 9.057480 - 30 H 10.801674 10.566998 8.555473 8.419447 8.891129 - 31 O 11.328588 11.948893 11.618089 11.071581 12.250966 - 32 H 10.552382 11.180388 10.773552 10.215761 11.434030 - 33 H 11.540189 12.266934 12.247669 11.653607 12.888226 - 34 O 3.663334 3.634189 4.638931 3.969116 4.898263 - 35 H 2.717543 2.744277 4.892656 4.120106 5.062458 - 36 H 4.000944 4.268333 5.478143 4.817126 5.800961 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.969478 0.000000 - 18 H 0.972571 1.518408 0.000000 - 19 O 7.485931 7.772007 8.084236 0.000000 - 20 H 7.100381 7.344180 7.639013 0.970577 0.000000 - 21 H 7.874103 8.256327 8.407899 0.972191 1.536402 - 22 O 5.928687 6.347179 6.740821 6.526469 6.953914 - 23 H 5.014068 5.459546 5.828243 6.035262 6.353430 - 24 H 6.317024 6.848326 7.047981 6.777400 7.246197 - 25 O 10.318817 10.605047 11.084773 4.060775 4.997201 - 26 H 9.771767 10.019975 10.524837 3.236007 4.136047 - 27 H 11.177715 11.464985 11.922418 4.550001 5.458586 - 28 O 8.935436 9.281262 9.765062 5.184250 6.036390 - 29 H 8.213748 8.562431 9.028910 4.262673 5.091496 - 30 H 8.554144 8.877379 9.409717 5.713905 6.491137 - 31 O 10.058024 10.201123 10.740354 2.919391 3.459939 - 32 H 9.173380 9.343872 9.828688 1.965221 2.484548 - 33 H 10.510442 10.602813 11.162205 3.457725 3.780703 - 34 O 3.023454 2.903623 2.229499 9.925342 9.353893 - 35 H 2.935181 2.508807 2.396888 9.796349 9.221644 - 36 H 3.721475 3.601026 2.903025 10.134113 9.493193 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.808265 0.000000 - 23 H 6.340316 0.975155 0.000000 - 24 H 6.925878 0.968511 1.543768 0.000000 - 25 O 4.138647 6.750275 6.845433 6.897197 0.000000 - 26 H 3.433500 6.740051 6.704694 6.964972 0.969275 - 27 H 4.532744 7.696344 7.793534 7.809688 0.965874 - 28 O 5.360170 4.063804 4.470585 4.166343 3.103883 - 29 H 4.474270 3.875958 4.073983 4.042620 2.890028 - 30 H 5.964416 3.340865 3.876411 3.522903 4.009964 - 31 O 3.264183 8.249617 8.007919 8.573152 3.051184 - 32 H 2.396972 7.698659 7.368710 8.015959 3.300683 - 33 H 3.811516 9.098350 8.809928 9.453105 3.968061 - 34 O 10.271103 8.880892 7.992092 9.212802 13.145134 - 35 H 10.227536 8.751922 7.874040 9.178926 12.952589 - 36 H 10.456205 9.630029 8.715195 9.950633 13.539363 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.517620 0.000000 - 28 O 3.508535 3.968921 0.000000 - 29 H 3.044842 3.828761 0.972946 0.000000 - 30 H 4.334094 4.893206 0.969213 1.517591 0.000000 - 31 O 2.195497 3.040303 5.576140 4.959944 6.303814 - 32 H 2.359519 3.498843 5.428388 4.684417 6.101453 - 33 H 3.149707 3.843836 6.529681 5.908216 7.237190 - 34 O 12.525986 13.960113 11.940434 11.191748 11.576815 - 35 H 12.314529 13.776540 11.761695 11.019701 11.375331 - 36 H 12.879271 14.319327 12.517989 11.729938 12.210130 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.978813 0.000000 - 33 H 0.971744 1.556193 0.000000 - 34 O 12.525737 11.610377 12.841040 0.000000 - 35 H 12.274650 11.388025 12.568652 0.967766 0.000000 - 36 H 12.735829 11.809208 12.992065 0.963892 1.539951 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.30D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.414212 -0.473550 0.024649 - 2 1 0 2.447188 0.462297 0.299697 - 3 1 0 1.493725 -0.736361 0.165478 - 4 8 0 -1.091226 -1.109435 0.198728 - 5 1 0 -0.958684 -0.170108 0.409816 - 6 1 0 -2.050549 -1.248948 0.211411 - 7 8 0 0.050388 1.545686 1.860827 - 8 1 0 -0.044951 2.358303 1.343107 - 9 1 0 -0.839096 1.353143 2.193958 - 10 8 0 -5.676666 1.498011 -2.342147 - 11 1 0 -5.382708 2.247475 -2.881256 - 12 1 0 -5.840030 0.776543 -2.976616 - 13 8 0 -4.495378 -2.466023 1.168158 - 14 1 0 -4.353828 -1.640708 0.669358 - 15 1 0 -5.004044 -3.038412 0.574262 - 16 8 0 -3.996555 0.258012 0.063029 - 17 1 0 -4.256542 0.621011 -0.797509 - 18 1 0 -4.710732 0.560006 0.650093 - 19 8 0 3.205235 2.200185 0.696547 - 20 1 0 2.554344 2.920084 0.706843 - 21 1 0 3.494027 2.119302 1.621324 - 22 8 0 0.466878 -3.606655 -0.476830 - 23 1 0 -0.036235 -2.800294 -0.258685 - 24 1 0 0.610951 -4.052552 0.370774 - 25 8 0 6.304155 -0.220374 -0.317101 - 26 1 0 5.757067 0.569601 -0.444104 - 27 1 0 7.178927 0.143115 -0.128520 - 28 8 0 4.419364 -2.670140 -0.600481 - 29 1 0 3.926741 -1.862654 -0.372636 - 30 1 0 3.741701 -3.224527 -1.016175 - 31 8 0 5.718882 2.751849 -0.681889 - 32 1 0 4.830390 2.732668 -0.271660 - 33 1 0 5.893702 3.684203 -0.892696 - 34 8 0 -6.696600 1.556903 0.467896 - 35 1 0 -6.507178 1.680940 -0.473011 - 36 1 0 -6.925682 2.430126 0.805670 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4620189 0.1192732 0.1036660 - Leave Link 202 at Mon Mar 18 18:03:10 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 763.0268274284 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3601 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.51D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 195 - GePol: Fraction of low-weight points (<1% of avg) = 5.42% - GePol: Cavity surface area = 457.972 Ang**2 - GePol: Cavity volume = 394.244 Ang**3 - Leave Link 301 at Mon Mar 18 18:03:10 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.15D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:03:11 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:03:11 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999988 0.004733 -0.000853 -0.000673 Ang= 0.56 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.428835760583 - Leave Link 401 at Mon Mar 18 18:03:12 2024, MaxMem= 13421772800 cpu: 23.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 38901603. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 544. - Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2033 1078. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 483. - Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2252 2218. - E= -917.200512882038 - DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.200512882038 IErMin= 1 ErrMin= 2.55D-03 - ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 4.13D-03 - IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - GapD= 0.559 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.85D-04 MaxDP=1.69D-02 OVMax= 2.25D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.85D-04 CP: 1.00D+00 - E= -917.206857277759 Delta-E= -0.006344395722 Rises=F Damp=F - DIIS: error= 3.82D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.206857277759 IErMin= 2 ErrMin= 3.82D-04 - ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 4.13D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 - Coeff-Com: -0.437D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.436D-01 0.104D+01 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.55D-05 MaxDP=2.78D-03 DE=-6.34D-03 OVMax= 3.80D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.80D-05 CP: 1.00D+00 1.08D+00 - E= -917.206874073357 Delta-E= -0.000016795598 Rises=F Damp=F - DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.206874073357 IErMin= 2 ErrMin= 3.82D-04 - ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 6.60D-05 - IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 - Coeff-Com: -0.402D-01 0.616D+00 0.424D+00 - Coeff-En: 0.000D+00 0.427D+00 0.573D+00 - Coeff: -0.118D-01 0.482D+00 0.529D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.94D-05 MaxDP=2.48D-03 DE=-1.68D-05 OVMax= 2.84D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.34D-05 CP: 1.00D+00 1.08D+00 6.97D-01 - E= -917.206940539477 Delta-E= -0.000066466120 Rises=F Damp=F - DIIS: error= 2.28D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.206940539477 IErMin= 4 ErrMin= 2.28D-04 - ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 6.60D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 - Coeff-Com: -0.104D-01 0.893D-01 0.298D+00 0.623D+00 - Coeff-En: 0.000D+00 0.000D+00 0.140D+00 0.860D+00 - Coeff: -0.104D-01 0.891D-01 0.298D+00 0.623D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=8.86D-06 MaxDP=6.87D-04 DE=-6.65D-05 OVMax= 8.18D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.77D-06 CP: 1.00D+00 1.09D+00 8.13D-01 7.88D-01 - E= -917.206952702426 Delta-E= -0.000012162949 Rises=F Damp=F - DIIS: error= 9.13D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.206952702426 IErMin= 5 ErrMin= 9.13D-06 - ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-08 BMatP= 1.69D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.320D-03-0.840D-02 0.443D-01 0.136D+00 0.828D+00 - Coeff: -0.320D-03-0.840D-02 0.443D-01 0.136D+00 0.828D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.11D-06 MaxDP=6.08D-05 DE=-1.22D-05 OVMax= 7.69D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.61D-07 CP: 1.00D+00 1.09D+00 8.22D-01 8.10D-01 9.08D-01 - E= -917.206952715494 Delta-E= -0.000000013068 Rises=F Damp=F - DIIS: error= 9.52D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.206952715494 IErMin= 5 ErrMin= 9.13D-06 - ErrMax= 9.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 4.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.608D-03-0.119D-01 0.464D-02 0.363D-01 0.521D+00 0.449D+00 - Coeff: 0.608D-03-0.119D-01 0.464D-02 0.363D-01 0.521D+00 0.449D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.28D-07 MaxDP=3.08D-05 DE=-1.31D-08 OVMax= 3.62D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.61D-07 CP: 1.00D+00 1.09D+00 8.24D-01 8.12D-01 9.46D-01 - CP: 5.16D-01 - E= -917.206952744079 Delta-E= -0.000000028586 Rises=F Damp=F - DIIS: error= 2.65D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.206952744079 IErMin= 7 ErrMin= 2.65D-07 - ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 3.99D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-03-0.200D-02-0.980D-04 0.350D-02 0.739D-01 0.816D-01 - Coeff-Com: 0.843D+00 - Coeff: 0.120D-03-0.200D-02-0.980D-04 0.350D-02 0.739D-01 0.816D-01 - Coeff: 0.843D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.70D-08 MaxDP=1.40D-06 DE=-2.86D-08 OVMax= 2.99D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.01D-08 CP: 1.00D+00 1.09D+00 8.24D-01 8.13D-01 9.51D-01 - CP: 5.33D-01 1.02D+00 - E= -917.206952744134 Delta-E= -0.000000000054 Rises=F Damp=F - DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.206952744134 IErMin= 8 ErrMin= 2.05D-07 - ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 6.80D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.221D-04-0.287D-03-0.293D-03-0.350D-03 0.551D-02 0.132D-01 - Coeff-Com: 0.392D+00 0.590D+00 - Coeff: 0.221D-04-0.287D-03-0.293D-03-0.350D-03 0.551D-02 0.132D-01 - Coeff: 0.392D+00 0.590D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.40D-08 MaxDP=8.85D-07 DE=-5.43D-11 OVMax= 1.03D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 8.24D-01 8.13D-01 9.51D-01 - CP: 5.35D-01 1.05D+00 7.74D-01 - E= -917.206952744145 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 9.03D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.206952744145 IErMin= 9 ErrMin= 9.03D-08 - ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 2.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.689D-05 0.159D-03-0.166D-03-0.809D-03-0.940D-02-0.638D-02 - Coeff-Com: 0.750D-01 0.332D+00 0.610D+00 - Coeff: -0.689D-05 0.159D-03-0.166D-03-0.809D-03-0.940D-02-0.638D-02 - Coeff: 0.750D-01 0.332D+00 0.610D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.82D-09 MaxDP=2.46D-07 DE=-1.17D-11 OVMax= 2.88D-07 - - Error on total polarization charges = 0.01948 - SCF Done: E(RB3LYP) = -917.206952744 A.U. after 9 cycles - NFock= 9 Conv=0.48D-08 -V/T= 2.0094 - KE= 9.086522277278D+02 PE=-3.689744302619D+03 EE= 1.100858294719D+03 - Leave Link 502 at Mon Mar 18 18:03:26 2024, MaxMem= 13421772800 cpu: 358.2 elap: 14.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 286 - Leave Link 701 at Mon Mar 18 18:03:28 2024, MaxMem= 13421772800 cpu: 39.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:03:28 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:03:30 2024, MaxMem= 13421772800 cpu: 49.9 elap: 1.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.46185806D+00 6.63689203D+00-5.24321748D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000890315 0.000111252 0.001047736 - 2 1 0.002426623 0.005021158 -0.000403550 - 3 1 -0.003522649 -0.002439296 0.000364468 - 4 8 -0.003451555 0.005144528 0.001712287 - 5 1 0.000033349 -0.000212364 -0.000833221 - 6 1 0.002742189 -0.002179370 -0.000461697 - 7 8 -0.004273556 -0.000095748 0.003977846 - 8 1 0.002070106 -0.001862512 0.000243425 - 9 1 0.001562299 -0.000950852 -0.003450186 - 10 8 -0.005526684 0.000485899 -0.002056552 - 11 1 0.001820873 0.000813722 0.000437203 - 12 1 0.002079820 -0.000323222 -0.002675833 - 13 8 -0.001087530 0.001283873 -0.000568662 - 14 1 0.003589092 -0.000608229 0.001625166 - 15 1 -0.000485558 -0.000285818 0.000446644 - 16 8 -0.006531657 0.002015559 -0.004404242 - 17 1 0.001763514 -0.001205372 0.006840942 - 18 1 0.004046474 -0.003368695 -0.002324483 - 19 8 0.001222110 0.001736314 -0.000511351 - 20 1 0.000727564 0.000148319 0.000730947 - 21 1 -0.000793093 -0.000075999 -0.000293033 - 22 8 0.000786668 0.000127306 0.001407142 - 23 1 0.001872900 -0.001346500 -0.001185843 - 24 1 -0.000327218 0.000083088 -0.001024829 - 25 8 -0.002220273 -0.001414667 -0.001174671 - 26 1 0.003694949 0.000793666 0.001907517 - 27 1 0.001074130 0.004005290 -0.000774088 - 28 8 -0.003106947 -0.003506846 0.002155946 - 29 1 0.005100892 -0.000220238 -0.002841038 - 30 1 -0.002491075 -0.000525038 0.000653191 - 31 8 0.000521956 -0.001378335 -0.000811143 - 32 1 0.000552318 -0.001402510 -0.000676465 - 33 1 -0.002246682 -0.000198441 0.000281603 - 34 8 -0.008168949 0.002366853 -0.004246276 - 35 1 0.002587926 0.000352382 0.009905933 - 36 1 0.004847990 -0.000889157 -0.003020834 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009905933 RMS 0.002639632 - Leave Link 716 at Mon Mar 18 18:03:30 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007350702 RMS 0.001499114 - Search for a local minimum. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14991D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 17 18 - DE= -1.29D-03 DEPred=-1.06D-03 R= 1.22D+00 - TightC=F SS= 1.41D+00 RLast= 1.65D+00 DXNew= 5.0454D+00 4.9533D+00 - Trust test= 1.22D+00 RLast= 1.65D+00 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00018 0.00255 0.00347 0.00390 - Eigenvalues --- 0.00451 0.00453 0.00550 0.00670 0.00685 - Eigenvalues --- 0.00705 0.00761 0.00769 0.00834 0.00910 - Eigenvalues --- 0.00959 0.01149 0.01255 0.01317 0.01384 - Eigenvalues --- 0.01419 0.01425 0.01432 0.01454 0.01555 - Eigenvalues --- 0.01683 0.02217 0.02384 0.02704 0.02792 - Eigenvalues --- 0.03425 0.03840 0.04003 0.04104 0.04964 - Eigenvalues --- 0.04999 0.05232 0.05450 0.05695 0.05894 - Eigenvalues --- 0.06495 0.06620 0.06847 0.07028 0.07428 - Eigenvalues --- 0.08112 0.08389 0.08753 0.09308 0.09684 - Eigenvalues --- 0.09970 0.10400 0.10718 0.11370 0.11715 - Eigenvalues --- 0.12617 0.12956 0.13241 0.13892 0.14402 - Eigenvalues --- 0.14693 0.15066 0.15339 0.15847 0.16011 - Eigenvalues --- 0.16095 0.16131 0.16548 0.16772 0.17132 - Eigenvalues --- 0.17568 0.18022 0.18929 0.19365 0.22795 - Eigenvalues --- 0.25013 0.33216 0.40458 0.42177 0.42449 - Eigenvalues --- 0.46970 0.48003 0.50199 0.50333 0.50816 - Eigenvalues --- 0.51139 0.51826 0.53084 0.53220 0.53327 - Eigenvalues --- 0.53370 0.53376 0.53377 0.53379 0.53389 - Eigenvalues --- 0.53471 0.54148 0.54558 0.58172 0.60623 - Eigenvalues --- 0.62796 0.78635 - RFO step: Lambda=-4.39652278D-03 EMin= 1.06928938D-05 - Quartic linear search produced a step of 0.82182. - New curvilinear step failed, DQL= 6.74D+00 SP=-1.24D-02. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.31D+00 SP=-1.09D-01. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.36D+00 SP=-9.95D-02. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.33D+00 SP=-1.17D-01. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.31D+00 SP=-1.35D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.30D+00 SP=-1.50D-01. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00725641 RMS(Int)= 0.39987782 - Iteration 2 RMS(Cart)= 0.05977570 RMS(Int)= 0.39414388 - Iteration 3 RMS(Cart)= 0.02870275 RMS(Int)= 0.38797798 - Iteration 4 RMS(Cart)= 0.01871127 RMS(Int)= 0.37681588 - Iteration 5 RMS(Cart)= 0.05501908 RMS(Int)= 0.35102325 - Iteration 6 RMS(Cart)= 0.02435226 RMS(Int)= 0.32396906 - Iteration 7 RMS(Cart)= 0.00912376 RMS(Int)= 0.29900095 - Iteration 8 RMS(Cart)= 0.00295344 RMS(Int)= 0.28311649 - Iteration 9 RMS(Cart)= 0.00066112 RMS(Int)= 0.27891593 - Iteration 10 RMS(Cart)= 0.00040879 RMS(Int)= 0.27616974 - Iteration 11 RMS(Cart)= 0.00033572 RMS(Int)= 0.27379420 - Iteration 12 RMS(Cart)= 0.00029842 RMS(Int)= 0.27157238 - Iteration 13 RMS(Cart)= 0.00027403 RMS(Int)= 0.26942492 - Iteration 14 RMS(Cart)= 0.00025589 RMS(Int)= 0.26731104 - Iteration 15 RMS(Cart)= 0.00024133 RMS(Int)= 0.26520258 - Iteration 16 RMS(Cart)= 0.00022910 RMS(Int)= 0.26307283 - Iteration 17 RMS(Cart)= 0.00021914 RMS(Int)= 0.26089175 - Iteration 18 RMS(Cart)= 0.00020962 RMS(Int)= 0.25859055 - Iteration 19 RMS(Cart)= 0.00020111 RMS(Int)= 0.25601486 - Iteration 20 RMS(Cart)= 0.00019408 RMS(Int)= 0.25247661 - Iteration 21 RMS(Cart)= 0.00018268 RMS(Int)= 0.24939483 - Iteration 22 RMS(Cart)= 0.00018577 RMS(Int)= 0.14363730 - Iteration 23 RMS(Cart)= 0.00060169 RMS(Int)= 0.24983535 - Iteration 24 RMS(Cart)= 0.00018962 RMS(Int)= 0.24715952 - Iteration 25 RMS(Cart)= 0.00018406 RMS(Int)= 0.24313119 - Iteration 26 RMS(Cart)= 0.00015428 RMS(Int)= 0.24033233 - Iteration 27 RMS(Cart)= 0.00018152 RMS(Int)= 0.15027712 - Iteration 28 RMS(Cart)= 0.00053955 RMS(Int)= 0.24049608 - Iteration 29 RMS(Cart)= 0.00019136 RMS(Int)= 0.23699814 - Iteration 30 RMS(Cart)= 0.00018801 RMS(Int)= 0.14206442 - Iteration 31 RMS(Cart)= 0.00019590 RMS(Int)= 0.13980613 - Iteration 32 RMS(Cart)= 0.00014160 RMS(Int)= 0.13648219 - Iteration 33 RMS(Cart)= 0.00059951 RMS(Int)= 0.25295986 - Iteration 34 RMS(Cart)= 0.00015613 RMS(Int)= 0.25056385 - Iteration 35 RMS(Cart)= 0.00015257 RMS(Int)= 0.24770043 - Iteration 36 RMS(Cart)= 0.00014969 RMS(Int)= 0.24172451 - Iteration 37 RMS(Cart)= 0.00015584 RMS(Int)= 0.14513677 - Iteration 38 RMS(Cart)= 0.00053164 RMS(Int)= 0.24178854 - Iteration 39 RMS(Cart)= 0.00017087 RMS(Int)= 0.23847385 - Iteration 40 RMS(Cart)= 0.00016856 RMS(Int)= 0.09495532 - Iteration 41 RMS(Cart)= 0.00016769 RMS(Int)= 0.09093895 - Iteration 42 RMS(Cart)= 0.00081201 RMS(Int)= 0.29010987 - Iteration 43 RMS(Cart)= 0.00187626 RMS(Int)= 0.26777216 - Iteration 44 RMS(Cart)= 0.00008287 RMS(Int)= 0.26574040 - Iteration 45 RMS(Cart)= 0.00008308 RMS(Int)= 0.26354025 - Iteration 46 RMS(Cart)= 0.00008439 RMS(Int)= 0.26088827 - Iteration 47 RMS(Cart)= 0.00009475 RMS(Int)= 0.25711848 - Iteration 48 RMS(Cart)= 0.00002909 RMS(Int)= 0.25469891 - Iteration 49 RMS(Cart)= 0.00010102 RMS(Int)= 0.12565468 - Iteration 50 RMS(Cart)= 0.00054769 RMS(Int)= 0.25511535 - Iteration 51 RMS(Cart)= 0.00013206 RMS(Int)= 0.25296288 - Iteration 52 RMS(Cart)= 0.00012980 RMS(Int)= 0.25050478 - Iteration 53 RMS(Cart)= 0.00012865 RMS(Int)= 0.24687837 - Iteration 54 RMS(Cart)= 0.00004364 RMS(Int)= 0.24413629 - Iteration 55 RMS(Cart)= 0.00013816 RMS(Int)= 0.13587526 - Iteration 56 RMS(Cart)= 0.00049343 RMS(Int)= 0.24479053 - Iteration 57 RMS(Cart)= 0.00016070 RMS(Int)= 0.24224187 - Iteration 58 RMS(Cart)= 0.00016315 RMS(Int)= 0.23826124 - Iteration 59 RMS(Cart)= 0.00011179 RMS(Int)= 0.13015529 - Iteration 60 RMS(Cart)= 0.00043954 RMS(Int)= 0.25078371 - Iteration 61 RMS(Cart)= 0.00014142 RMS(Int)= 0.24845259 - Iteration 62 RMS(Cart)= 0.00013873 RMS(Int)= 0.24544395 - Iteration 63 RMS(Cart)= 0.00013891 RMS(Int)= 0.21931671 - Iteration 64 RMS(Cart)= 0.00002533 RMS(Int)= 0.21442327 - Iteration 65 RMS(Cart)= 0.00001170 RMS(Int)= 0.21221030 - Iteration 66 RMS(Cart)= 0.00001508 RMS(Int)= 0.21008501 - Iteration 67 RMS(Cart)= 0.00006517 RMS(Int)= 0.20810317 - Iteration 68 RMS(Cart)= 0.00000607 RMS(Int)= 0.20602437 - Iteration 69 RMS(Cart)= 0.00001170 RMS(Int)= 0.20381305 - Iteration 70 RMS(Cart)= 0.00001263 RMS(Int)= 0.20161907 - Iteration 71 RMS(Cart)= 0.00007414 RMS(Int)= 0.19829486 - Iteration 72 RMS(Cart)= 0.00103624 RMS(Int)= 0.17462318 - Iteration 73 RMS(Cart)= 0.00000440 RMS(Int)= 0.16069718 - Iteration 74 RMS(Cart)= 0.00000602 RMS(Int)= 0.15877782 - New curvilinear step failed, DQL= 1.06D+00 SP=-9.98D-01. - ITry= 7 IFail=1 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00741004 RMS(Int)= 0.39184159 - Iteration 2 RMS(Cart)= 0.06813236 RMS(Int)= 0.38438642 - Iteration 3 RMS(Cart)= 0.00233924 RMS(Int)= 0.39731860 - Iteration 4 RMS(Cart)= 0.01901854 RMS(Int)= 0.39423735 - Iteration 5 RMS(Cart)= 0.01847380 RMS(Int)= 0.38732024 - Iteration 6 RMS(Cart)= 0.04221855 RMS(Int)= 0.36368940 - Iteration 7 RMS(Cart)= 0.02766732 RMS(Int)= 0.33688487 - Iteration 8 RMS(Cart)= 0.01249285 RMS(Int)= 0.31040904 - Iteration 9 RMS(Cart)= 0.00451669 RMS(Int)= 0.28828762 - Iteration 10 RMS(Cart)= 0.00120786 RMS(Int)= 0.27905206 - Iteration 11 RMS(Cart)= 0.00040319 RMS(Int)= 0.27573408 - Iteration 12 RMS(Cart)= 0.00029552 RMS(Int)= 0.27317259 - Iteration 13 RMS(Cart)= 0.00025477 RMS(Int)= 0.27085138 - Iteration 14 RMS(Cart)= 0.00023086 RMS(Int)= 0.26864239 - Iteration 15 RMS(Cart)= 0.00021434 RMS(Int)= 0.26648769 - Iteration 16 RMS(Cart)= 0.00020170 RMS(Int)= 0.26435334 - Iteration 17 RMS(Cart)= 0.00019145 RMS(Int)= 0.26221254 - Iteration 18 RMS(Cart)= 0.00018284 RMS(Int)= 0.26003613 - Iteration 19 RMS(Cart)= 0.00017565 RMS(Int)= 0.25777290 - Iteration 20 RMS(Cart)= 0.00016905 RMS(Int)= 0.25534477 - Iteration 21 RMS(Cart)= 0.00016383 RMS(Int)= 0.25244378 - Iteration 22 RMS(Cart)= 0.00015011 RMS(Int)= 0.24863302 - Iteration 23 RMS(Cart)= 0.00015880 RMS(Int)= 0.15418371 - Iteration 24 RMS(Cart)= 0.00056891 RMS(Int)= 0.24966236 - Iteration 25 RMS(Cart)= 0.00016661 RMS(Int)= 0.24706579 - Iteration 26 RMS(Cart)= 0.00016280 RMS(Int)= 0.24354847 - Iteration 27 RMS(Cart)= 0.00012451 RMS(Int)= 0.24044293 - Iteration 28 RMS(Cart)= 0.00012276 RMS(Int)= 0.23765310 - Iteration 29 RMS(Cart)= 0.00016760 RMS(Int)= 0.16227617 - Iteration 30 RMS(Cart)= 0.00049629 RMS(Int)= 0.23706291 - Iteration 31 RMS(Cart)= 0.00018117 RMS(Int)= 0.23286363 - Iteration 32 RMS(Cart)= 0.00017860 RMS(Int)= 0.16321620 - Iteration 33 RMS(Cart)= 0.00029395 RMS(Int)= 0.23438393 - Iteration 34 RMS(Cart)= 0.00017733 RMS(Int)= 0.15499553 - Iteration 35 RMS(Cart)= 0.00050762 RMS(Int)= 0.24239879 - Iteration 36 RMS(Cart)= 0.00016619 RMS(Int)= 0.23950736 - Iteration 37 RMS(Cart)= 0.00016294 RMS(Int)= 0.23367107 - Iteration 38 RMS(Cart)= 0.00009655 RMS(Int)= 0.23130317 - Iteration 39 RMS(Cart)= 0.00017444 RMS(Int)= 0.16323291 - Iteration 40 RMS(Cart)= 0.00045558 RMS(Int)= 0.23055545 - Iteration 41 RMS(Cart)= 0.00019022 RMS(Int)= 0.22267099 - Iteration 42 RMS(Cart)= 0.00019663 RMS(Int)= 0.17029725 - Iteration 43 RMS(Cart)= 0.00040896 RMS(Int)= 0.22149716 - Iteration 44 RMS(Cart)= 0.00021433 RMS(Int)= 0.16262923 - Iteration 45 RMS(Cart)= 0.00043992 RMS(Int)= 0.22953401 - Iteration 46 RMS(Cart)= 0.00019856 RMS(Int)= 0.22532559 - Iteration 47 RMS(Cart)= 0.00019780 RMS(Int)= 0.16344987 - Iteration 48 RMS(Cart)= 0.00042272 RMS(Int)= 0.22713085 - Iteration 49 RMS(Cart)= 0.00020162 RMS(Int)= 0.22079101 - Iteration 50 RMS(Cart)= 0.00020479 RMS(Int)= 0.16850737 - Iteration 51 RMS(Cart)= 0.00039749 RMS(Int)= 0.22005219 - Iteration 52 RMS(Cart)= 0.00021799 RMS(Int)= 0.16038379 - Iteration 53 RMS(Cart)= 0.00043466 RMS(Int)= 0.22853444 - Iteration 54 RMS(Cart)= 0.00020064 RMS(Int)= 0.22419466 - Iteration 55 RMS(Cart)= 0.00019939 RMS(Int)= 0.16177581 - Iteration 56 RMS(Cart)= 0.00041826 RMS(Int)= 0.22570303 - Iteration 57 RMS(Cart)= 0.00020538 RMS(Int)= 0.21830121 - Iteration 58 RMS(Cart)= 0.00021373 RMS(Int)= 0.16831401 - Iteration 59 RMS(Cart)= 0.00038302 RMS(Int)= 0.21701169 - Iteration 60 RMS(Cart)= 0.00022483 RMS(Int)= 0.16576017 - Iteration 61 RMS(Cart)= 0.00038142 RMS(Int)= 0.22011344 - Iteration 62 RMS(Cart)= 0.00022269 RMS(Int)= 0.20767588 - Iteration 63 RMS(Cart)= 0.00016595 RMS(Int)= 0.20562179 - Iteration 64 RMS(Cart)= 0.00024948 RMS(Int)= 0.17948673 - Iteration 65 RMS(Cart)= 0.00032077 RMS(Int)= 0.19885409 - Iteration 66 RMS(Cart)= 0.00027623 RMS(Int)= 0.18554752 - Iteration 67 RMS(Cart)= 0.00029033 RMS(Int)= 0.18571765 - Iteration 68 RMS(Cart)= 0.00031235 RMS(Int)= 0.19841533 - Iteration 69 RMS(Cart)= 0.00023741 RMS(Int)= 0.19265450 - Iteration 70 RMS(Cart)= 0.00024641 RMS(Int)= 0.19020447 - Iteration 71 RMS(Cart)= 0.00030579 RMS(Int)= 0.19218615 - Iteration 72 RMS(Cart)= 0.00025263 RMS(Int)= 0.18535400 - Iteration 73 RMS(Cart)= 0.00030777 RMS(Int)= 0.19755516 - Iteration 74 RMS(Cart)= 0.00023472 RMS(Int)= 0.18997651 - Iteration 75 RMS(Cart)= 0.00025113 RMS(Int)= 0.19229963 - Iteration 76 RMS(Cart)= 0.00030138 RMS(Int)= 0.18846049 - Iteration 77 RMS(Cart)= 0.00026119 RMS(Int)= 0.19168510 - Iteration 78 RMS(Cart)= 0.00030003 RMS(Int)= 0.18990709 - Iteration 79 RMS(Cart)= 0.00025846 RMS(Int)= 0.17965875 - Iteration 80 RMS(Cart)= 0.00032781 RMS(Int)= 0.20223946 - Iteration 81 RMS(Cart)= 0.00021395 RMS(Int)= 0.19776935 - Iteration 82 RMS(Cart)= 0.00021771 RMS(Int)= 0.18206962 - Iteration 83 RMS(Cart)= 0.00032378 RMS(Int)= 0.19901575 - Iteration 84 RMS(Cart)= 0.00021633 RMS(Int)= 0.18836175 - Iteration 85 RMS(Cart)= 0.00024206 RMS(Int)= 0.19286121 - Iteration 86 RMS(Cart)= 0.00029931 RMS(Int)= 0.18587572 - Iteration 87 RMS(Cart)= 0.00025668 RMS(Int)= 0.19420337 - Iteration 88 RMS(Cart)= 0.00029117 RMS(Int)= 0.18583618 - Iteration 89 RMS(Cart)= 0.00025835 RMS(Int)= 0.19257046 - Iteration 90 RMS(Cart)= 0.00029253 RMS(Int)= 0.18802744 - Iteration 91 RMS(Cart)= 0.00025018 RMS(Int)= 0.18391433 - Iteration 92 RMS(Cart)= 0.00031091 RMS(Int)= 0.19708032 - Iteration 93 RMS(Cart)= 0.00021799 RMS(Int)= 0.19040685 - Iteration 94 RMS(Cart)= 0.00016812 RMS(Int)= 0.18967572 - Iteration 95 RMS(Cart)= 0.00024911 RMS(Int)= 0.19046440 - Iteration 96 RMS(Cart)= 0.00023418 RMS(Int)= 0.18748000 - Iteration 97 RMS(Cart)= 0.00030326 RMS(Int)= 0.19309025 - Iteration 98 RMS(Cart)= 0.00022808 RMS(Int)= 0.11150426 - Iteration 99 RMS(Cart)= 0.00004719 RMS(Int)= 0.10988109 - Iteration100 RMS(Cart)= 0.00062371 RMS(Int)= 0.27082708 - New curvilinear step not converged. - ITry= 8 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00759902 RMS(Int)= 0.39187823 - Iteration 2 RMS(Cart)= 0.00733370 RMS(Int)= 0.40102890 - Iteration 3 RMS(Cart)= 0.08053291 RMS(Int)= 0.39367861 - Iteration 4 RMS(Cart)= 0.02779269 RMS(Int)= 0.38611376 - Iteration 5 RMS(Cart)= 0.00726615 RMS(Int)= 0.37612634 - Iteration 6 RMS(Cart)= 0.05999342 RMS(Int)= 0.35231782 - Iteration 7 RMS(Cart)= 0.02698745 RMS(Int)= 0.32506764 - Iteration 8 RMS(Cart)= 0.00950234 RMS(Int)= 0.29946796 - Iteration 9 RMS(Cart)= 0.00308394 RMS(Int)= 0.28195021 - Iteration 10 RMS(Cart)= 0.00068944 RMS(Int)= 0.27711328 - Iteration 11 RMS(Cart)= 0.00038295 RMS(Int)= 0.27428547 - Iteration 12 RMS(Cart)= 0.00030842 RMS(Int)= 0.27188896 - Iteration 13 RMS(Cart)= 0.00027241 RMS(Int)= 0.26966438 - Iteration 14 RMS(Cart)= 0.00024962 RMS(Int)= 0.26752153 - Iteration 15 RMS(Cart)= 0.00023319 RMS(Int)= 0.26541662 - Iteration 16 RMS(Cart)= 0.00021970 RMS(Int)= 0.26332039 - Iteration 17 RMS(Cart)= 0.00020903 RMS(Int)= 0.26120801 - Iteration 18 RMS(Cart)= 0.00019996 RMS(Int)= 0.25904658 - Iteration 19 RMS(Cart)= 0.00019094 RMS(Int)= 0.25677563 - Iteration 20 RMS(Cart)= 0.00018354 RMS(Int)= 0.25425923 - Iteration 21 RMS(Cart)= 0.00017745 RMS(Int)= 0.25097336 - Iteration 22 RMS(Cart)= 0.00016408 RMS(Int)= 0.24769317 - Iteration 23 RMS(Cart)= 0.00017055 RMS(Int)= 0.14254497 - Iteration 24 RMS(Cart)= 0.00057691 RMS(Int)= 0.24837182 - Iteration 25 RMS(Cart)= 0.00017558 RMS(Int)= 0.24574820 - Iteration 26 RMS(Cart)= 0.00017062 RMS(Int)= 0.24197273 - Iteration 27 RMS(Cart)= 0.00016901 RMS(Int)= 0.14353617 - Iteration 28 RMS(Cart)= 0.00055185 RMS(Int)= 0.24579284 - Iteration 29 RMS(Cart)= 0.00016995 RMS(Int)= 0.24312968 - Iteration 30 RMS(Cart)= 0.00017004 RMS(Int)= 0.23889275 - Iteration 31 RMS(Cart)= 0.00012311 RMS(Int)= 0.23619758 - Iteration 32 RMS(Cart)= 0.00016713 RMS(Int)= 0.15062025 - Iteration 33 RMS(Cart)= 0.00049737 RMS(Int)= 0.23633724 - Iteration 34 RMS(Cart)= 0.00017924 RMS(Int)= 0.23249995 - Iteration 35 RMS(Cart)= 0.00017748 RMS(Int)= 0.14998418 - Iteration 36 RMS(Cart)= 0.00035027 RMS(Int)= 0.23617084 - Iteration 37 RMS(Cart)= 0.00017082 RMS(Int)= 0.22920244 - Iteration 38 RMS(Cart)= 0.00017895 RMS(Int)= 0.15594917 - Iteration 39 RMS(Cart)= 0.00045199 RMS(Int)= 0.22872135 - Iteration 40 RMS(Cart)= 0.00019178 RMS(Int)= 0.22064081 - Iteration 41 RMS(Cart)= 0.00009750 RMS(Int)= 0.21850472 - Iteration 42 RMS(Cart)= 0.00020841 RMS(Int)= 0.16574873 - Iteration 43 RMS(Cart)= 0.00039430 RMS(Int)= 0.21681857 - Iteration 44 RMS(Cart)= 0.00021953 RMS(Int)= 0.16393240 - Iteration 45 RMS(Cart)= 0.00039269 RMS(Int)= 0.21953680 - Iteration 46 RMS(Cart)= 0.00021823 RMS(Int)= 0.20734228 - Iteration 47 RMS(Cart)= 0.00023518 RMS(Int)= 0.17582548 - Iteration 48 RMS(Cart)= 0.00033779 RMS(Int)= 0.20314443 - Iteration 49 RMS(Cart)= 0.00025374 RMS(Int)= 0.17920630 - Iteration 50 RMS(Cart)= 0.00031706 RMS(Int)= 0.20035445 - Iteration 51 RMS(Cart)= 0.00026225 RMS(Int)= 0.18153537 - Iteration 52 RMS(Cart)= 0.00030342 RMS(Int)= 0.19740782 - Iteration 53 RMS(Cart)= 0.00027051 RMS(Int)= 0.18427838 - Iteration 54 RMS(Cart)= 0.00028967 RMS(Int)= 0.19226500 - Iteration 55 RMS(Cart)= 0.00028294 RMS(Int)= 0.18940678 - Iteration 56 RMS(Cart)= 0.00026764 RMS(Int)= 0.02020014 - SLEqS3 Cycle: 6 Max:0.132077 RMS:0.202595E-01 Conv:0.800105E-01 - Iteration 57 RMS(Cart)= 0.00015436 RMS(Int)= 0.01375641 - Iteration 58 RMS(Cart)= 0.00010713 RMS(Int)= 0.36722307 - Iteration 59 RMS(Cart)= 0.00350192 RMS(Int)= 0.36670982 - Iteration 60 RMS(Cart)= 0.00050113 RMS(Int)= 0.34265811 - Iteration 61 RMS(Cart)= 0.00068316 RMS(Int)= 0.31864479 - Iteration 62 RMS(Cart)= 0.00073002 RMS(Int)= 0.29517757 - Iteration 63 RMS(Cart)= 0.00071468 RMS(Int)= 0.27438070 - Iteration 64 RMS(Cart)= 0.00048757 RMS(Int)= 0.26132123 - Iteration 65 RMS(Cart)= 0.00018954 RMS(Int)= 0.25696012 - Iteration 66 RMS(Cart)= 0.00011538 RMS(Int)= 0.25437273 - Iteration 67 RMS(Cart)= 0.00009667 RMS(Int)= 0.25217419 - Iteration 68 RMS(Cart)= 0.00008832 RMS(Int)= 0.25014981 - Iteration 69 RMS(Cart)= 0.00008343 RMS(Int)= 0.24819875 - Iteration 70 RMS(Cart)= 0.00008057 RMS(Int)= 0.24628355 - Iteration 71 RMS(Cart)= 0.00007829 RMS(Int)= 0.24437642 - Iteration 72 RMS(Cart)= 0.00007709 RMS(Int)= 0.24245373 - Iteration 73 RMS(Cart)= 0.00007614 RMS(Int)= 0.24048727 - Iteration 74 RMS(Cart)= 0.00007625 RMS(Int)= 0.23842711 - Iteration 75 RMS(Cart)= 0.00007720 RMS(Int)= 0.23616206 - Iteration 76 RMS(Cart)= 0.00011884 RMS(Int)= 0.23122739 - Iteration 77 RMS(Cart)= 0.00002071 RMS(Int)= 0.22904701 - Iteration 78 RMS(Cart)= 0.00004770 RMS(Int)= 0.22644698 - Iteration 79 RMS(Cart)= 0.00004911 RMS(Int)= 0.22399398 - Iteration 80 RMS(Cart)= 0.00001045 RMS(Int)= 0.22172743 - Iteration 81 RMS(Cart)= 0.00001611 RMS(Int)= 0.21942387 - Iteration 82 RMS(Cart)= 0.00028024 RMS(Int)= 0.21595969 - Iteration 83 RMS(Cart)= 0.00042016 RMS(Int)= 0.19522509 - Iteration 84 RMS(Cart)= 0.00007486 RMS(Int)= 0.19287646 - Iteration 85 RMS(Cart)= 0.00005477 RMS(Int)= 0.19102923 - New curvilinear step failed, DQL= 5.53D-02 SP=-9.88D-01. - ITry= 9 IFail=1 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00802411 RMS(Int)= 0.39166120 - Iteration 2 RMS(Cart)= 0.07407940 RMS(Int)= 0.38286167 - Iteration 3 RMS(Cart)= 0.02554007 RMS(Int)= 0.37713645 - Iteration 4 RMS(Cart)= 0.01160840 RMS(Int)= 0.37278428 - Iteration 5 RMS(Cart)= 0.00657027 RMS(Int)= 0.36916597 - Iteration 6 RMS(Cart)= 0.00539003 RMS(Int)= 0.36250387 - Iteration 7 RMS(Cart)= 0.04875509 RMS(Int)= 0.33937879 - Iteration 8 RMS(Cart)= 0.02607085 RMS(Int)= 0.31663917 - Iteration 9 RMS(Cart)= 0.00574057 RMS(Int)= 0.30756257 - Iteration 10 RMS(Cart)= 0.00442390 RMS(Int)= 0.29883077 - Iteration 11 RMS(Cart)= 0.00329386 RMS(Int)= 0.29083897 - Iteration 12 RMS(Cart)= 0.00226209 RMS(Int)= 0.28432118 - Iteration 13 RMS(Cart)= 0.00145643 RMS(Int)= 0.27956758 - Iteration 14 RMS(Cart)= 0.00095536 RMS(Int)= 0.27616591 - Iteration 15 RMS(Cart)= 0.00069677 RMS(Int)= 0.27350645 - Iteration 16 RMS(Cart)= 0.00057246 RMS(Int)= 0.27118120 - Iteration 17 RMS(Cart)= 0.00049786 RMS(Int)= 0.26903603 - Iteration 18 RMS(Cart)= 0.00044491 RMS(Int)= 0.26700376 - Iteration 19 RMS(Cart)= 0.00040635 RMS(Int)= 0.26503717 - Iteration 20 RMS(Cart)= 0.00037585 RMS(Int)= 0.26310873 - Iteration 21 RMS(Cart)= 0.00035034 RMS(Int)= 0.26119853 - Iteration 22 RMS(Cart)= 0.00032882 RMS(Int)= 0.25928871 - Iteration 23 RMS(Cart)= 0.00030988 RMS(Int)= 0.25736066 - Iteration 24 RMS(Cart)= 0.00029302 RMS(Int)= 0.25538954 - Iteration 25 RMS(Cart)= 0.00027781 RMS(Int)= 0.25333398 - Iteration 26 RMS(Cart)= 0.00026402 RMS(Int)= 0.25110622 - Iteration 27 RMS(Cart)= 0.00025147 RMS(Int)= 0.24843459 - Iteration 28 RMS(Cart)= 0.00024018 RMS(Int)= 0.24293601 - Iteration 29 RMS(Cart)= 0.00023201 RMS(Int)= 0.13718555 - Iteration 30 RMS(Cart)= 0.00049163 RMS(Int)= 0.24342373 - Iteration 31 RMS(Cart)= 0.00022272 RMS(Int)= 0.24072966 - Iteration 32 RMS(Cart)= 0.00021402 RMS(Int)= 0.23510783 - Iteration 33 RMS(Cart)= 0.00020825 RMS(Int)= 0.14500813 - Iteration 34 RMS(Cart)= 0.00044703 RMS(Int)= 0.23546676 - Iteration 35 RMS(Cart)= 0.00020471 RMS(Int)= 0.23197193 - Iteration 36 RMS(Cart)= 0.00019896 RMS(Int)= 0.14287015 - Iteration 37 RMS(Cart)= 0.00043959 RMS(Int)= 0.23796411 - Iteration 38 RMS(Cart)= 0.00018777 RMS(Int)= 0.23519229 - Iteration 39 RMS(Cart)= 0.00018213 RMS(Int)= 0.22830551 - Iteration 40 RMS(Cart)= 0.00018407 RMS(Int)= 0.15210584 - Iteration 41 RMS(Cart)= 0.00039458 RMS(Int)= 0.22807260 - Iteration 42 RMS(Cart)= 0.00018685 RMS(Int)= 0.22165288 - Iteration 43 RMS(Cart)= 0.00018995 RMS(Int)= 0.15865688 - Iteration 44 RMS(Cart)= 0.00036732 RMS(Int)= 0.22131559 - Iteration 45 RMS(Cart)= 0.00019289 RMS(Int)= 0.16776076 - Iteration 46 RMS(Cart)= 0.00000161 RMS(Int)= 0.14844636 - Iteration 47 RMS(Cart)= 0.00000112 RMS(Int)= 0.12632774 - Iteration 48 RMS(Cart)= 0.00000081 RMS(Int)= 0.10296718 - ITry=10 IFail=0 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84435 0.00259 -0.00084 0.00447 0.00004 1.84439 - R2 1.82845 0.00167 -0.00081 0.00436 -0.00125 1.82720 - R3 3.95273 -0.00201 -0.00187 -0.02207 -0.00405 3.94868 - R4 3.66060 -0.00148 -0.06120 -0.06554 -0.06772 3.59288 - R5 4.93586 -0.00101 0.02060 -0.01386 0.02069 4.95655 - R6 4.92074 -0.00066 0.05224 0.00547 0.04976 4.97050 - R7 1.83650 -0.00031 0.00137 -0.00004 0.00107 1.83757 - R8 1.83208 0.00142 -0.00079 0.00395 -0.00042 1.83166 - R9 3.86413 -0.00233 0.01055 -0.01029 0.01007 3.87420 - R10 4.43895 -0.00066 0.04694 0.00761 0.04743 4.48638 - R11 4.49909 -0.00028 0.03041 -0.00261 0.02973 4.52882 - R12 4.65958 -0.00151 0.00586 -0.02350 0.00395 4.66352 - R13 1.82969 0.00203 -0.00244 0.00179 -0.00220 1.82749 - R14 1.83141 0.00100 0.00035 0.00552 0.00181 1.83322 - R15 6.47406 0.00113 0.05621 0.01267 0.05796 6.53202 - R16 5.16721 0.00073 0.04924 0.02178 0.05183 5.21904 - R17 1.83094 0.00198 -0.00055 0.00420 -0.00012 1.83082 - R18 1.84164 -0.00174 -0.00515 -0.01049 -0.00504 1.83660 - R19 4.29753 -0.00237 0.00425 -0.02512 0.00195 4.29949 - R20 3.88056 -0.00038 -0.02312 -0.02418 -0.02419 3.85637 - R21 5.18593 -0.00185 0.02994 -0.01103 0.02767 5.21360 - R22 1.84186 0.00123 0.00051 0.00166 0.00069 1.84255 - R23 1.83126 0.00069 -0.00061 0.00015 -0.00059 1.83067 - R24 4.21324 -0.00112 0.01272 -0.00777 0.01186 4.22510 - R25 1.83205 0.00445 -0.00423 0.00562 -0.00362 1.82843 - R26 1.83789 0.00253 0.00732 0.01008 0.00820 1.84609 - R27 4.52946 -0.00189 -0.03313 -0.05443 -0.03883 4.49063 - R28 1.83413 0.00099 -0.00107 0.00022 -0.00077 1.83335 - R29 1.83717 0.00080 -0.00203 -0.00052 -0.00174 1.83543 - R30 3.71373 -0.00271 -0.02725 -0.04168 -0.03113 3.68260 - R31 4.52962 -0.00071 0.03298 -0.00813 0.03182 4.56144 - R32 1.84278 -0.00016 0.00105 0.00397 0.00142 1.84420 - R33 1.83022 0.00103 -0.00086 0.00112 -0.00075 1.82947 - R34 1.83167 0.00286 -0.00030 0.00386 0.00010 1.83177 - R35 1.82524 0.00421 -0.00212 0.00602 -0.00152 1.82372 - R36 5.86549 0.00272 0.05880 0.01001 0.05922 5.92471 - R37 5.46136 0.00175 0.04196 0.00797 0.04335 5.50471 - R38 1.83860 0.00240 0.00064 0.00685 0.00148 1.84008 - R39 1.83155 0.00185 -0.00121 0.00497 -0.00071 1.83084 - R40 1.84969 -0.00166 0.00365 0.00257 0.00392 1.85360 - R41 1.83633 -0.00219 0.00289 -0.00166 0.00273 1.83906 - R42 1.82881 0.00735 -0.00677 0.00592 -0.00617 1.82265 - R43 1.82149 0.00577 -0.00508 0.00494 -0.00457 1.81692 - A1 1.82510 0.00168 0.00208 0.01067 0.00181 1.82691 - A2 2.29948 0.00303 0.00093 0.02179 0.00382 2.30330 - A3 2.13552 -0.00473 -0.00146 -0.03435 -0.00428 2.13125 - A4 2.76853 0.00451 0.00312 0.01519 0.00476 2.77330 - A5 2.95238 -0.00031 0.00573 -0.01132 0.00485 2.95723 - A6 2.41968 0.00049 0.00361 0.00793 0.00311 2.42279 - A7 1.29713 0.00124 -0.00784 0.00597 -0.00557 1.29156 - A8 3.14046 0.00074 0.01252 0.00187 0.00113 3.14159 - A9 1.84543 -0.00187 -0.00302 -0.00757 0.00460 1.85004 - A10 1.97627 0.00037 0.00113 -0.00377 -0.00787 1.96840 - A11 2.49593 0.00009 -0.00857 -0.00229 -0.00912 2.48680 - A12 2.95955 0.00029 0.01015 0.00611 0.01069 2.97024 - A13 2.33533 0.00067 0.00813 0.00891 0.00877 2.34410 - A14 0.86140 -0.00071 -0.01058 -0.01073 -0.01148 0.84993 - A15 1.83399 -0.00066 -0.00967 -0.01199 -0.01004 1.82396 - A16 1.31669 0.00056 0.00496 0.00899 0.00590 1.32259 - A17 3.13249 0.00010 0.00477 0.00300 0.00414 3.13664 - A18 1.77547 -0.00087 -0.00708 -0.01010 -0.00806 1.76741 - A19 1.48517 -0.00073 -0.02733 -0.01936 -0.02793 1.45724 - A20 1.83512 -0.00028 -0.00462 -0.00230 -0.00500 1.83013 - A21 2.07918 -0.00050 -0.02676 -0.01419 -0.02994 2.04924 - A22 2.16550 -0.00057 -0.03248 -0.01515 -0.03489 2.13061 - A23 1.83525 0.00162 0.01773 0.01343 0.01943 1.85468 - A24 1.23309 0.00095 -0.00670 0.00148 -0.00695 1.22614 - A25 1.83666 0.00026 0.00222 0.00354 0.00258 1.83924 - A26 1.95872 -0.00109 -0.01428 -0.01684 -0.01559 1.94313 - A27 1.56158 0.00091 -0.00104 0.00101 -0.00098 1.56060 - A28 2.52696 0.00032 0.00415 0.00728 0.00466 2.53162 - A29 2.08736 -0.00091 -0.00921 -0.01418 -0.00963 2.07773 - A30 2.39350 0.00122 0.01625 0.01087 0.01672 2.41022 - A31 1.79528 -0.00026 -0.00808 0.00278 -0.00822 1.78707 - A32 2.72568 -0.00198 0.00363 -0.01398 0.00202 2.72770 - A33 1.13864 -0.00151 -0.02246 -0.02691 -0.02468 1.11396 - A34 2.19647 -0.00038 -0.00488 -0.01215 -0.00695 2.18951 - A35 1.99626 0.00092 0.00303 0.00461 0.00290 1.99916 - A36 1.09039 0.00220 0.00673 0.02045 0.00952 1.09992 - A37 1.98797 0.00154 -0.01824 0.00341 -0.01777 1.97020 - A38 1.80954 -0.00005 0.00259 -0.00178 0.00250 1.81204 - A39 2.05530 -0.00218 -0.01552 -0.01955 -0.02021 2.03509 - A40 1.07075 -0.00031 -0.01105 -0.00368 -0.01147 1.05928 - A41 1.50513 -0.00078 -0.02089 -0.01962 -0.02275 1.48238 - A42 2.94490 -0.00009 -0.01797 -0.00197 -0.01876 2.92614 - A43 1.82433 -0.00033 0.00129 0.00307 0.00098 1.82531 - A44 1.93781 0.00026 0.00078 -0.00095 0.00068 1.93849 - A45 2.08011 0.00059 0.01212 0.00564 0.01272 2.09283 - A46 1.83555 -0.00056 0.00337 -0.00083 0.00329 1.83884 - A47 1.97004 -0.00001 -0.00340 -0.00348 -0.00139 1.96865 - A48 1.80293 -0.00061 -0.01784 0.00136 -0.01779 1.78515 - A49 1.86351 0.00168 0.00886 -0.00089 0.00851 1.87202 - A50 1.56710 0.00189 0.00710 0.00979 0.00824 1.57534 - A51 2.61557 -0.00098 0.00835 0.00150 0.00865 2.62421 - A52 2.86739 -0.00109 0.00967 -0.00915 0.00879 2.87618 - A53 2.72676 0.00090 0.02020 0.00347 0.02037 2.74714 - A54 1.79379 0.00187 -0.00099 0.02352 0.00244 1.79623 - A55 1.78628 0.00545 -0.01450 0.01747 -0.01279 1.77349 - A56 2.86420 -0.00562 0.00573 -0.01880 0.00387 2.86806 - A57 1.84733 0.00101 -0.00347 0.00026 -0.00344 1.84389 - A58 2.86666 -0.00174 0.01598 -0.00839 0.01508 2.88174 - A59 2.57192 -0.00145 0.01715 -0.00307 0.01727 2.58919 - A60 1.84534 0.00066 0.00691 0.00786 0.00769 1.85303 - A61 1.65260 0.00028 0.01094 0.00729 0.01141 1.66401 - A62 2.83279 -0.00212 -0.01191 -0.01635 -0.01342 2.81937 - A63 1.66207 0.00101 0.00703 0.00744 0.00802 1.67010 - A64 2.67326 -0.00099 0.00189 -0.00439 0.00124 2.67451 - A65 1.19307 -0.00234 -0.02372 -0.02492 -0.02590 1.16717 - A66 3.82171 -0.00150 -0.00189 -0.01134 -0.00327 3.81844 - A67 3.14159 -0.00005 0.01095 0.00434 0.00862 3.15021 - A68 3.13288 -0.00023 0.01392 -0.00622 0.01456 3.14745 - A69 3.14158 -0.00017 -0.00564 0.01347 -0.00829 3.13329 - D1 3.07171 -0.00087 0.01514 -0.02426 0.01271 3.08442 - D2 0.16218 -0.00004 0.00782 -0.00964 0.00658 0.16876 - D3 1.11412 0.00007 -0.00020 0.00958 0.00253 1.11665 - D4 3.05129 -0.00030 0.01491 0.01140 0.01326 3.06456 - D5 -2.23202 0.00053 0.00661 0.00529 0.00914 -2.22288 - D6 -0.29485 0.00016 0.02171 0.00712 0.01988 -0.27497 - D7 -0.15128 -0.00146 0.10696 -0.10012 0.09687 -0.05441 - D8 3.12066 -0.00053 0.05774 -0.06451 0.05144 -3.11109 - D9 -3.02622 -0.00145 0.09807 -0.08992 0.08894 -2.93728 - D10 0.24572 -0.00052 0.04885 -0.05431 0.04351 0.28923 - D11 -2.87536 0.00001 -0.00074 -0.00956 -0.00213 -2.87748 - D12 2.80254 -0.00037 -0.01935 -0.02857 -0.02164 2.78090 - D13 -1.50896 -0.00010 -0.02462 -0.02443 -0.02701 -1.53598 - D14 0.48832 -0.00014 0.01893 -0.00969 0.01716 0.50548 - D15 -1.01709 0.00004 -0.00857 0.01912 -0.00840 -1.02548 - D16 2.67172 0.00006 0.01221 0.01902 -0.83772 1.83400 - D17 0.24592 0.00041 -0.01635 0.02461 -0.01596 0.22996 - D18 -1.71372 -0.00107 -0.02404 -0.03543 -0.02483 -1.73856 - D19 1.42726 -0.00067 -0.01757 -0.03442 -0.02422 1.40304 - D20 1.12408 -0.00012 0.00051 0.00301 0.84841 1.97248 - D21 2.92173 0.00018 0.00703 0.00435 0.85503 -2.50642 - D22 -1.47014 -0.00020 0.01956 0.00264 0.01892 -1.45122 - D23 0.32752 0.00009 0.02608 0.00397 0.02554 0.35306 - D24 1.68016 0.00003 0.00564 0.00886 0.00436 1.68452 - D25 -2.80537 0.00032 0.01216 0.01019 0.01098 -2.79439 - D26 -1.53276 -0.00035 0.01598 0.01860 0.02091 -1.51185 - D27 2.26236 -0.00000 -1.30314 -0.17017 -1.32033 0.94202 - D28 2.11588 0.00022 0.02205 0.00501 0.01943 2.13531 - D29 -0.93315 -0.00036 0.00367 -0.00627 0.00272 -0.93043 - D30 1.71106 0.00003 -0.00259 -0.00826 -0.00314 1.70792 - D31 -2.88895 -0.00060 0.00308 -0.00537 0.00256 -2.88640 - D32 -0.24474 -0.00022 -0.00318 -0.00736 -0.00331 -0.24805 - D33 1.34252 0.00007 0.04052 0.04807 0.04514 1.38766 - D34 -1.95158 0.00051 0.02778 0.04210 0.03225 -1.91933 - D35 -2.03371 0.00032 0.05181 0.05387 0.05711 -1.97660 - D36 0.95538 0.00076 0.03907 0.04791 0.04422 0.99960 - D37 3.03855 0.00000 -0.00111 0.00155 -0.00030 3.03825 - D38 -0.10344 0.00001 -0.00013 0.00172 0.00014 -0.10330 - D39 1.73300 -0.00004 -0.04426 0.00747 -0.04394 1.68905 - D40 -1.36679 -0.00008 -0.09467 0.00314 -0.09454 -1.46133 - D41 -2.17655 -0.00001 0.03602 0.01773 0.03760 -2.13895 - D42 0.33054 -0.00004 0.00639 -0.00286 0.00591 0.33645 - D43 2.22956 0.00012 0.02266 0.01343 0.02420 2.25376 - D44 -0.53332 -0.00020 -0.01270 0.02006 -0.01065 -0.54398 - D45 0.92334 0.00002 0.08616 0.02202 0.08808 1.01142 - D46 -2.85276 -0.00001 0.05653 0.00142 0.05640 -2.79636 - D47 -0.95373 0.00015 0.07280 0.01771 0.07468 -0.87905 - D48 2.56657 -0.00017 0.03744 0.02435 0.03983 2.60640 - D49 0.41592 0.00002 0.00808 -0.00407 0.00746 0.42338 - D50 2.38603 -0.00044 -0.02839 -0.02013 -0.02953 2.35649 - D51 -1.84752 0.00014 -0.03636 -0.02121 -0.03911 -1.88663 - D52 0.30991 -0.00026 0.01065 -0.00470 0.00970 0.31961 - D53 -2.00767 -0.00017 0.02081 0.00396 0.02032 -1.98734 - D54 -2.28948 0.00021 0.03720 0.02663 0.03919 -2.25028 - D55 -0.04131 -0.00017 -0.01398 -0.01087 -0.01519 -0.05650 - D56 -0.32312 0.00022 0.00241 0.01180 0.00368 -0.31944 - D57 -2.01984 0.00030 -0.01173 -0.00393 -0.01178 -2.03162 - D58 2.09614 -0.00006 0.01319 0.01668 0.01451 2.11066 - D59 0.53903 -0.00045 0.00661 0.01324 0.00683 0.54586 - D60 2.33934 -0.00012 -0.00257 0.00575 -0.00269 2.33666 - D61 2.80815 -0.00067 -0.02043 -0.01161 -0.02211 2.78605 - D62 -1.67472 -0.00035 -0.02961 -0.01911 -0.03162 -1.70634 - D63 2.69997 0.00049 0.01544 0.02606 0.01858 2.71855 - D64 -0.33542 0.00004 0.02244 0.02901 0.02520 -0.31022 - D65 -0.81622 -0.00089 -0.03450 -0.04077 -0.03914 -0.85536 - D66 -2.90952 0.00019 -0.02236 -0.01885 -0.02415 -2.93368 - D67 2.18946 -0.00055 -0.04625 -0.04726 -0.05114 2.13832 - D68 0.09616 0.00052 -0.03412 -0.02535 -0.03615 0.06001 - D69 -1.32999 0.00120 0.07008 0.06627 0.07653 -1.25346 - D70 -1.03844 0.00103 0.05740 0.06133 0.06304 -0.97540 - D71 1.72055 0.00063 0.07074 0.06784 0.07796 1.79851 - D72 -0.00144 -0.00025 0.04202 0.03160 0.04522 0.04378 - D73 0.29011 -0.00041 0.02935 0.02665 0.03173 0.32184 - D74 3.04910 -0.00082 0.04269 0.03316 0.04665 3.09575 - D75 0.48485 0.00114 0.02316 0.02900 0.02626 0.51110 - D76 -0.12775 -0.00017 -0.00202 0.00078 -0.00189 -0.12964 - D77 -1.47795 0.00068 0.02786 0.02773 0.03089 -1.44706 - D78 2.85397 -0.00028 -0.01898 0.00241 -0.01959 2.83438 - D79 -0.83448 0.00053 -0.03095 0.00741 -0.02963 -0.86410 - D80 -2.37433 0.00021 0.02503 0.00108 0.02447 -2.34986 - D81 3.11242 0.00014 0.01388 0.02353 0.01641 3.12883 - D82 1.60818 0.00012 0.02901 0.01612 0.02755 1.63573 - D83 0.87034 -0.00113 -0.00181 -0.04172 -0.00618 0.86415 - D84 -2.34016 0.00151 -0.02506 0.01620 -0.02368 -2.36384 - D85 -0.33137 -0.00290 0.02527 -0.08370 0.01712 -0.31425 - D86 2.23026 -0.00060 0.00715 -0.06092 0.00120 2.23146 - D87 0.27610 -0.00101 0.02190 -0.02720 0.01953 0.29562 - D88 -2.88850 0.00060 -0.02192 -0.00810 -0.02250 -2.91099 - D89 -2.15746 -0.00111 -0.01723 -0.01202 -0.01866 -2.17612 - D90 2.51816 0.00032 0.02161 0.00095 0.02177 2.53993 - D91 -3.10001 -0.00106 -0.00856 -0.01458 -0.01056 -3.11057 - D92 2.21537 0.00045 0.03657 0.02251 0.03930 2.25467 - Item Value Threshold Converged? - Maximum Force 0.007351 0.000450 NO - RMS Force 0.001499 0.000300 NO - Maximum Displacement 0.480929 0.001800 NO - RMS Displacement 0.080721 0.001200 NO - Predicted change in Energy=-1.103435D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:03:32 2024, MaxMem= 13421772800 cpu: 36.4 elap: 2.5 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.067055 3.377013 -0.043806 - 2 1 0 -0.186238 3.486550 -0.449706 - 3 1 0 -1.270963 2.437913 -0.150744 - 4 8 0 -1.443624 -0.179291 -0.151778 - 5 1 0 -0.559969 0.031150 -0.498813 - 6 1 0 -1.507433 -1.146462 -0.152158 - 7 8 0 0.829561 1.140410 -2.200046 - 8 1 0 1.696490 1.096149 -1.773788 - 9 1 0 0.669396 0.238430 -2.519209 - 10 8 0 1.711138 -4.604092 2.045538 - 11 1 0 2.483031 -4.238398 2.502784 - 12 1 0 1.085079 -4.828868 2.754121 - 13 8 0 -2.640293 -3.695540 -0.935187 - 14 1 0 -1.768070 -3.495695 -0.547910 - 15 1 0 -3.092824 -4.245945 -0.278876 - 16 8 0 0.140597 -2.982701 -0.201277 - 17 1 0 0.591632 -3.231140 0.617884 - 18 1 0 0.443621 -3.671221 -0.824551 - 19 8 0 1.385178 4.359227 -1.069308 - 20 1 0 2.137385 3.754916 -1.170390 - 21 1 0 1.160981 4.624467 -1.976361 - 22 8 0 -3.951587 1.165735 0.876690 - 23 1 0 -3.146674 0.728348 0.540231 - 24 1 0 -4.534337 1.256028 0.108902 - 25 8 0 -1.150932 7.287052 0.038687 - 26 1 0 -0.298275 6.827266 0.004482 - 27 1 0 -0.918288 8.173713 -0.263095 - 28 8 0 -3.304104 5.188935 0.928280 - 29 1 0 -2.505653 4.763284 0.568495 - 30 1 0 -3.700367 4.486856 1.465596 - 31 8 0 1.932952 6.859484 0.310207 - 32 1 0 1.911705 5.981532 -0.126696 - 33 1 0 2.875452 7.070524 0.429590 - 34 8 0 1.639306 -5.500365 -0.786460 - 35 1 0 1.825741 -5.342619 0.146612 - 36 1 0 2.489980 -5.654666 -1.207142 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.976008 0.000000 - 3 H 0.966914 1.538065 0.000000 - 4 O 3.577815 3.886923 2.622893 0.000000 - 5 H 3.414522 3.475899 2.533608 0.972402 0.000000 - 6 H 4.546152 4.826893 3.592167 0.969274 1.550686 - 7 O 3.639906 3.098372 3.208637 3.332324 2.460781 - 8 H 3.978990 3.318415 3.638733 3.757390 2.802034 - 9 H 4.358163 3.945281 3.769926 3.200637 2.374090 - 10 O 8.705272 8.676680 7.956533 5.861705 5.754748 - 11 H 8.779676 8.690053 8.105974 6.240326 6.041397 - 12 H 8.932891 9.001496 8.172838 6.037976 6.075157 - 13 O 7.300044 7.605294 6.333219 3.796019 4.290267 - 14 H 6.926735 7.159859 5.967626 3.355700 3.728345 - 15 H 7.891038 8.262500 6.928893 4.390181 4.975668 - 16 O 6.475275 6.482265 5.601617 3.220453 3.108476 - 17 H 6.845199 6.846327 6.016494 3.748123 3.635345 - 18 H 7.250469 7.195201 6.380857 4.025903 3.849786 - 19 O 2.833699 1.901268 3.404452 5.426060 4.779259 - 20 H 3.417666 2.447577 3.793549 5.416566 4.646845 - 21 H 3.202352 2.332494 3.745430 5.761003 5.122829 - 22 O 3.749345 4.617723 3.140033 3.026007 3.831757 - 23 H 3.417797 4.165553 2.630276 2.050137 2.873454 - 24 H 4.067424 4.918662 3.480500 3.417689 4.203004 - 25 O 3.911809 3.951326 4.854322 7.474505 7.299744 - 26 H 3.535195 3.373310 4.498515 7.101273 6.819749 - 27 H 4.804015 4.747654 5.747731 8.370248 8.153851 - 28 O 3.038487 3.810255 3.586932 5.783231 6.014118 - 29 H 2.089551 2.836629 2.729307 5.106442 5.226655 - 30 H 3.231776 4.125299 3.565491 5.429707 5.794335 - 31 O 4.610095 4.055258 5.479766 7.820425 7.314049 - 32 H 3.957702 3.275765 4.763107 7.015312 6.454044 - 33 H 5.423052 4.794995 6.244248 8.458855 7.887765 - 34 O 9.310411 9.176637 8.478800 6.182322 5.959632 - 35 H 9.188934 9.075125 8.379420 6.118639 5.914861 - 36 H 9.776353 9.554983 8.986129 6.823985 6.490950 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.858130 0.000000 - 8 H 4.233688 0.967069 0.000000 - 9 H 3.501348 0.970096 1.531750 0.000000 - 10 O 5.210016 7.197324 6.861503 6.735886 0.000000 - 11 H 5.703734 7.333632 6.882231 6.967903 0.968826 - 12 H 5.359821 7.761530 7.482086 7.325183 0.971887 - 13 O 2.897293 6.084914 6.516995 5.379525 5.352116 - 14 H 2.396549 5.565134 5.881410 4.875546 4.478772 - 15 H 3.483722 6.934611 7.328729 6.267616 5.348759 - 16 O 2.467831 4.633552 4.640109 4.003514 3.184915 - 17 H 3.056945 5.206514 5.066185 4.678174 2.275190 - 18 H 3.260848 5.019236 5.019816 4.267108 3.273264 - 19 O 6.286571 3.456597 3.352743 4.426684 9.494715 - 20 H 6.192334 3.099393 2.761797 4.042275 8.966432 - 21 H 6.614512 3.506925 3.574470 4.446759 10.081897 - 22 O 3.518334 5.685624 6.239443 5.809088 8.168449 - 23 H 2.584846 4.846582 5.380167 4.915545 7.368800 - 24 H 3.873275 5.840891 6.511013 5.917880 8.780520 - 25 O 8.443203 6.834873 7.051253 7.716185 12.394282 - 26 H 8.066408 6.202603 6.323530 7.121668 11.784719 - 27 H 9.339436 7.501607 7.694880 8.401162 13.248245 - 28 O 6.673277 6.577550 7.004143 7.223668 11.059127 - 29 H 6.036629 5.649220 6.049147 6.331600 10.378378 - 30 H 6.257824 6.719812 7.149585 7.281664 10.595568 - 31 O 8.726122 6.342448 6.133106 7.310303 11.596300 - 32 H 7.905660 5.376456 5.160058 6.344342 10.808065 - 33 H 9.330969 6.801978 6.475955 7.761418 11.843293 - 34 O 5.409322 6.837675 6.670238 6.072636 2.971310 - 35 H 5.367220 6.966265 6.720296 6.292205 2.040705 - 36 H 6.116879 7.065120 6.820866 6.305920 3.505742 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.538212 0.000000 - 13 O 6.193771 5.364124 0.000000 - 14 H 5.284902 4.563026 0.975037 0.000000 - 15 H 6.231200 5.195550 0.968749 1.546037 0.000000 - 16 O 3.791532 3.610367 2.963126 2.006571 3.472294 - 17 H 2.853911 2.712883 3.615666 2.645232 3.925458 - 18 H 3.943607 3.815561 3.085994 2.235825 3.624157 - 19 O 9.374662 9.956393 9.005648 8.480250 9.732743 - 20 H 8.803678 9.496867 8.853860 8.259021 9.600191 - 21 H 10.018030 10.571128 9.206316 8.749677 9.983012 - 22 O 8.558804 8.051584 5.351110 5.340989 5.599918 - 23 H 7.759753 7.327461 4.690849 4.574619 5.041570 - 24 H 9.228371 8.694882 5.403291 5.537374 5.700881 - 25 O 12.333429 12.616213 11.125824 10.816312 11.699651 - 26 H 11.680158 12.055689 10.821159 10.441693 11.423914 - 27 H 13.163570 13.497562 12.012335 11.703775 12.608599 - 28 O 11.173388 11.088507 9.102036 8.942110 9.514138 - 29 H 10.471806 10.472807 8.592491 8.366668 9.068022 - 30 H 10.744311 10.551943 8.592970 8.456305 8.926035 - 31 O 11.325766 11.971181 11.570399 11.030125 12.203934 - 32 H 10.568233 11.218162 10.724741 10.175264 11.387263 - 33 H 11.504080 12.255791 12.173505 11.582866 12.813459 - 34 O 3.622645 3.646065 4.646986 3.960532 4.921815 - 35 H 2.683818 2.758917 4.881457 4.099874 5.057274 - 36 H 3.971072 4.283374 5.498349 4.819412 5.832142 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.967563 0.000000 - 18 H 0.976910 1.515321 0.000000 - 19 O 7.497091 7.816009 8.089162 0.000000 - 20 H 7.093788 7.375111 7.624694 0.970167 0.000000 - 21 H 7.877888 8.292456 8.405933 0.971268 1.535927 - 22 O 5.926002 6.327742 6.753385 6.516622 6.926036 - 23 H 5.012771 5.445962 5.840296 6.025909 6.325158 - 24 H 6.318073 6.831492 7.066058 6.786655 7.238294 - 25 O 10.353428 10.677282 11.107274 4.028854 4.975026 - 26 H 9.821935 10.116309 10.557269 3.174626 4.092932 - 27 H 11.206723 11.538052 11.936184 4.528382 5.448494 - 28 O 8.939659 9.282820 9.778559 5.164121 6.005883 - 29 H 8.221647 8.573589 9.043211 4.240781 5.059479 - 30 H 8.563046 8.871715 9.432477 5.683731 6.446977 - 31 O 10.017124 10.184031 10.695865 2.907646 3.445621 - 32 H 9.137826 9.336505 9.788663 1.948749 2.469422 - 33 H 10.437661 10.553462 11.084754 3.437840 3.754722 - 34 O 2.987841 2.866913 2.185608 9.866921 9.276622 - 35 H 2.920608 2.490677 2.376339 9.787665 9.197650 - 36 H 3.697399 3.578817 2.875416 10.075597 9.416258 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.800079 0.000000 - 23 H 6.329997 0.975908 0.000000 - 24 H 6.937676 0.968116 1.545994 0.000000 - 25 O 4.061369 6.783543 6.873946 6.915607 0.000000 - 26 H 3.302345 6.794143 6.752570 6.999558 0.969329 - 27 H 4.455984 7.720866 7.813098 7.814638 0.965071 - 28 O 5.356543 4.075296 4.480201 4.201501 3.135223 - 29 H 4.465396 3.889482 4.085636 4.077699 2.912966 - 30 H 5.958079 3.382273 3.910148 3.601996 4.046825 - 31 O 3.289321 8.207770 7.965321 8.559501 3.125200 - 32 H 2.413809 7.653553 7.323110 7.996083 3.333388 - 33 H 3.835519 9.037417 8.746511 9.424234 4.051106 - 34 O 10.205727 8.857823 7.966340 9.195889 13.114280 - 35 H 10.212332 8.733224 7.857257 9.164833 12.976164 - 36 H 10.393196 9.610099 8.692989 9.941363 13.501719 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.506298 0.000000 - 28 O 3.545778 4.002549 0.000000 - 29 H 3.074191 3.852570 0.973729 0.000000 - 30 H 4.380252 4.931658 0.968838 1.519390 0.000000 - 31 O 2.252305 3.191464 5.531682 4.915483 6.220817 - 32 H 2.369912 3.582335 5.380135 4.634702 6.022026 - 33 H 3.211298 4.011147 6.478888 5.856530 7.140732 - 34 O 12.504010 13.921049 11.901208 11.151640 11.546794 - 35 H 12.354665 13.798145 11.740526 11.003102 11.353245 - 36 H 12.846829 14.273458 12.478587 11.689436 12.178440 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980885 0.000000 - 33 H 0.973189 1.556974 0.000000 - 34 O 12.411880 11.504062 12.689921 0.000000 - 35 H 12.203671 11.327775 12.460662 0.964503 0.000000 - 36 H 12.618106 11.700550 12.835807 0.961472 1.539882 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.02D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.433463 -0.448920 -0.001748 - 2 1 0 2.473081 0.486795 0.272954 - 3 1 0 1.514104 -0.709056 0.146671 - 4 8 0 -1.080753 -1.086253 0.210026 - 5 1 0 -0.940961 -0.148182 0.424610 - 6 1 0 -2.039665 -1.225646 0.233437 - 7 8 0 0.058109 1.553846 1.894442 - 8 1 0 -0.056925 2.344605 1.349751 - 9 1 0 -0.827138 1.370170 2.246136 - 10 8 0 -5.751207 1.361615 -2.350127 - 11 1 0 -5.450069 2.086608 -2.917865 - 12 1 0 -5.927054 0.624799 -2.959014 - 13 8 0 -4.487153 -2.432820 1.206497 - 14 1 0 -4.359180 -1.611952 0.696110 - 15 1 0 -5.001362 -3.016719 0.629326 - 16 8 0 -4.002224 0.261996 0.073832 - 17 1 0 -4.288523 0.570080 -0.797543 - 18 1 0 -4.711014 0.595679 0.657463 - 19 8 0 3.218515 2.194757 0.649802 - 20 1 0 2.556024 2.903508 0.651435 - 21 1 0 3.503597 2.124364 1.575617 - 22 8 0 0.458371 -3.601261 -0.470085 - 23 1 0 -0.041273 -2.793626 -0.245412 - 24 1 0 0.597468 -4.059148 0.371485 - 25 8 0 6.337340 -0.234209 -0.127834 - 26 1 0 5.810637 0.575501 -0.208779 - 27 1 0 7.203333 0.108622 0.124922 - 28 8 0 4.416373 -2.651662 -0.671372 - 29 1 0 3.929016 -1.846134 -0.422863 - 30 1 0 3.746812 -3.175017 -1.136598 - 31 8 0 5.662580 2.735494 -0.829574 - 32 1 0 4.790472 2.707616 -0.381483 - 33 1 0 5.796859 3.664917 -1.084994 - 34 8 0 -6.630415 1.625145 0.475864 - 35 1 0 -6.490924 1.688017 -0.476426 - 36 1 0 -6.851317 2.512370 0.773292 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4636876 0.1191160 0.1039561 - Leave Link 202 at Mon Mar 18 18:03:32 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 763.1710670218 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3626 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.20D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 185 - GePol: Fraction of low-weight points (<1% of avg) = 5.10% - GePol: Cavity surface area = 459.272 Ang**2 - GePol: Cavity volume = 394.484 Ang**3 - Leave Link 301 at Mon Mar 18 18:03:32 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 5.02D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:03:33 2024, MaxMem= 13421772800 cpu: 9.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:03:33 2024, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999974 0.007073 -0.001237 -0.000520 Ang= 0.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.429287709512 - Leave Link 401 at Mon Mar 18 18:03:34 2024, MaxMem= 13421772800 cpu: 24.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 39443628. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2734. - Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2428 1902. - Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2734. - Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2316 2237. - E= -917.202897868951 - DIIS: error= 2.07D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.202897868951 IErMin= 1 ErrMin= 2.07D-03 - ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 2.60D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.561 Goal= None Shift= 0.000 - GapD= 0.561 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.99D-04 MaxDP=1.30D-02 OVMax= 1.67D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.99D-04 CP: 1.00D+00 - E= -917.206903756425 Delta-E= -0.004005887474 Rises=F Damp=F - DIIS: error= 3.22D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.206903756425 IErMin= 2 ErrMin= 3.22D-04 - ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-05 BMatP= 2.60D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 - Coeff-Com: -0.399D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.398D-01 0.104D+01 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.50D-05 MaxDP=2.24D-03 DE=-4.01D-03 OVMax= 3.18D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.96D-05 CP: 1.00D+00 1.08D+00 - E= -917.206898431187 Delta-E= 0.000005325238 Rises=F Damp=F - DIIS: error= 4.83D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.206903756425 IErMin= 2 ErrMin= 3.22D-04 - ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-05 BMatP= 5.14D-05 - IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 - Coeff-Com: -0.421D-01 0.631D+00 0.411D+00 - Coeff-En: 0.000D+00 0.525D+00 0.475D+00 - Coeff: -0.132D-01 0.558D+00 0.455D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.43D-05 MaxDP=1.75D-03 DE= 5.33D-06 OVMax= 1.99D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.76D-05 CP: 1.00D+00 1.09D+00 6.67D-01 - E= -917.206966942887 Delta-E= -0.000068511700 Rises=F Damp=F - DIIS: error= 9.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.206966942887 IErMin= 4 ErrMin= 9.70D-05 - ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 5.14D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.939D-02 0.728D-01 0.196D+00 0.741D+00 - Coeff: -0.939D-02 0.728D-01 0.196D+00 0.741D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.13D-06 MaxDP=2.71D-04 DE=-6.85D-05 OVMax= 3.38D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.09D-06 CP: 1.00D+00 1.09D+00 7.54D-01 9.14D-01 - E= -917.206970107572 Delta-E= -0.000003164685 Rises=F Damp=F - DIIS: error= 8.26D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.206970107572 IErMin= 5 ErrMin= 8.26D-06 - ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 4.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.883D-03-0.605D-02 0.414D-01 0.231D+00 0.735D+00 - Coeff: -0.883D-03-0.605D-02 0.414D-01 0.231D+00 0.735D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=9.33D-07 MaxDP=4.24D-05 DE=-3.16D-06 OVMax= 5.42D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 6.98D-07 CP: 1.00D+00 1.09D+00 7.60D-01 9.36D-01 8.46D-01 - E= -917.206970125052 Delta-E= -0.000000017480 Rises=F Damp=F - DIIS: error= 6.64D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.206970125052 IErMin= 6 ErrMin= 6.64D-06 - ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 4.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.599D-03-0.121D-01 0.200D-02 0.520D-01 0.465D+00 0.493D+00 - Coeff: 0.599D-03-0.121D-01 0.200D-02 0.520D-01 0.465D+00 0.493D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.74D-07 MaxDP=1.82D-05 DE=-1.75D-08 OVMax= 2.18D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 7.62D-01 9.40D-01 9.00D-01 - CP: 5.50D-01 - E= -917.206970146292 Delta-E= -0.000000021240 Rises=F Damp=F - DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.206970146292 IErMin= 7 ErrMin= 2.36D-07 - ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 2.95D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-03-0.199D-02-0.165D-03 0.544D-02 0.661D-01 0.811D-01 - Coeff-Com: 0.849D+00 - Coeff: 0.114D-03-0.199D-02-0.165D-03 0.544D-02 0.661D-01 0.811D-01 - Coeff: 0.849D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.91D-08 MaxDP=1.10D-06 DE=-2.12D-08 OVMax= 1.98D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.46D-08 CP: 1.00D+00 1.09D+00 7.62D-01 9.40D-01 9.05D-01 - CP: 5.62D-01 1.03D+00 - E= -917.206970146319 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.206970146319 IErMin= 8 ErrMin= 1.89D-07 - ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 3.61D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-04-0.272D-03-0.220D-03-0.557D-03 0.412D-02 0.102D-01 - Coeff-Com: 0.450D+00 0.536D+00 - Coeff: 0.215D-04-0.272D-03-0.220D-03-0.557D-03 0.412D-02 0.102D-01 - Coeff: 0.450D+00 0.536D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.20D-08 MaxDP=6.34D-07 DE=-2.61D-11 OVMax= 6.99D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 8.41D-09 CP: 1.00D+00 1.09D+00 7.62D-01 9.40D-01 9.05D-01 - CP: 5.64D-01 1.06D+00 7.10D-01 - E= -917.206970146335 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 5.79D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.206970146335 IErMin= 9 ErrMin= 5.79D-08 - ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 2.05D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.687D-05 0.169D-03-0.884D-04-0.113D-02-0.837D-02-0.774D-02 - Coeff-Com: 0.845D-01 0.256D+00 0.677D+00 - Coeff: -0.687D-05 0.169D-03-0.884D-04-0.113D-02-0.837D-02-0.774D-02 - Coeff: 0.845D-01 0.256D+00 0.677D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.39D-09 MaxDP=1.49D-07 DE=-1.68D-11 OVMax= 1.73D-07 - - Error on total polarization charges = 0.01981 - SCF Done: E(RB3LYP) = -917.206970146 A.U. after 9 cycles - NFock= 9 Conv=0.34D-08 -V/T= 2.0094 - KE= 9.086712360934D+02 PE=-3.690046560127D+03 EE= 1.100997286866D+03 - Leave Link 502 at Mon Mar 18 18:03:48 2024, MaxMem= 13421772800 cpu: 360.1 elap: 14.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 284 - Leave Link 701 at Mon Mar 18 18:03:50 2024, MaxMem= 13421772800 cpu: 41.9 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:03:50 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:03:52 2024, MaxMem= 13421772800 cpu: 49.9 elap: 1.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.54840943D+00 6.52344597D+00-5.12717279D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001582474 0.000293743 0.001389569 - 2 1 0.002434746 0.005188828 -0.000209085 - 3 1 -0.003781924 -0.003065044 0.000330946 - 4 8 -0.003395795 0.005724680 0.001921219 - 5 1 -0.000586069 -0.000696005 -0.000990968 - 6 1 0.003121245 -0.002471427 -0.000697083 - 7 8 -0.004632570 -0.001826859 0.003452246 - 8 1 0.003447092 -0.000797865 0.000985315 - 9 1 0.000695167 -0.000020870 -0.003425805 - 10 8 -0.003231299 0.001456923 -0.003172420 - 11 1 0.002150029 0.000979424 0.000266110 - 12 1 -0.000044046 -0.001105012 -0.001229417 - 13 8 -0.001311799 0.001340174 -0.000860149 - 14 1 0.003830447 -0.000433160 0.001551495 - 15 1 -0.000521975 -0.000405042 0.000663599 - 16 8 -0.006037842 -0.000557859 -0.008034168 - 17 1 0.002256043 -0.001407230 0.008804216 - 18 1 0.002971034 -0.000438506 -0.000421326 - 19 8 0.001402786 0.001306207 -0.000042007 - 20 1 0.001234182 -0.000252111 0.000555258 - 21 1 -0.000755016 0.000403327 -0.001144383 - 22 8 0.001550597 -0.000444371 0.001750348 - 23 1 0.001201138 -0.000828757 -0.001229745 - 24 1 -0.000324025 0.000055427 -0.001424375 - 25 8 -0.000159306 -0.001522800 -0.002171707 - 26 1 0.003117734 -0.001439651 0.003412981 - 27 1 -0.000920353 0.006124336 -0.001074010 - 28 8 -0.001601943 -0.003149901 0.002025989 - 29 1 0.004241105 -0.000152691 -0.002907525 - 30 1 -0.002394222 -0.000672489 0.000929556 - 31 8 0.001816386 -0.002458600 -0.001820066 - 32 1 0.000528985 0.000094124 0.000580549 - 33 1 -0.003620273 -0.000139832 -0.000203844 - 34 8 -0.011157391 0.002230077 -0.006937454 - 35 1 0.002985366 0.000170292 0.012938089 - 36 1 0.007074239 -0.001081482 -0.003561944 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012938089 RMS 0.003075818 - Leave Link 716 at Mon Mar 18 18:03:52 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010752003 RMS 0.001797531 - Search for a local minimum. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17975D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 18 19 - DE= -1.74D-05 DEPred=-1.10D-02 R= 1.58D-03 - Trust test= 1.58D-03 RLast= 2.01D+00 DXMaxT set to 1.50D+00 - ITU= -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00015 0.00033 0.00260 0.00361 - Eigenvalues --- 0.00383 0.00454 0.00459 0.00546 0.00656 - Eigenvalues --- 0.00684 0.00718 0.00775 0.00833 0.00881 - Eigenvalues --- 0.00904 0.01107 0.01154 0.01278 0.01357 - Eigenvalues --- 0.01393 0.01426 0.01431 0.01450 0.01543 - Eigenvalues --- 0.01771 0.02212 0.02394 0.02613 0.02909 - Eigenvalues --- 0.03415 0.03856 0.04093 0.04351 0.04940 - Eigenvalues --- 0.04997 0.05172 0.05495 0.05732 0.05921 - Eigenvalues --- 0.06562 0.06588 0.06934 0.06979 0.07545 - Eigenvalues --- 0.08071 0.08289 0.08938 0.09448 0.09769 - Eigenvalues --- 0.10159 0.10484 0.10927 0.11452 0.11956 - Eigenvalues --- 0.12991 0.13311 0.13417 0.13878 0.14561 - Eigenvalues --- 0.14757 0.15267 0.15637 0.16010 0.16078 - Eigenvalues --- 0.16117 0.16310 0.16665 0.16752 0.17252 - Eigenvalues --- 0.17507 0.18261 0.18970 0.19529 0.22825 - Eigenvalues --- 0.25077 0.33543 0.40451 0.42128 0.42920 - Eigenvalues --- 0.46589 0.48003 0.50159 0.50403 0.50989 - Eigenvalues --- 0.51389 0.51986 0.53103 0.53220 0.53333 - Eigenvalues --- 0.53371 0.53376 0.53377 0.53379 0.53405 - Eigenvalues --- 0.53472 0.54221 0.54595 0.59026 0.60661 - Eigenvalues --- 0.64033 0.80268 - RFO step: Lambda=-2.93521855D-03 EMin= 1.19047718D-05 - Quartic linear search produced a step of -0.57479. - Iteration 1 RMS(Cart)= 0.05587112 RMS(Int)= 0.05749683 - Iteration 2 RMS(Cart)= 0.02462916 RMS(Int)= 0.03394366 - Iteration 3 RMS(Cart)= 0.01213746 RMS(Int)= 0.02117941 - Iteration 4 RMS(Cart)= 0.00014823 RMS(Int)= 0.37962947 - Iteration 5 RMS(Cart)= 0.02024199 RMS(Int)= 0.37618561 - Iteration 6 RMS(Cart)= 0.00253727 RMS(Int)= 0.35427341 - Iteration 7 RMS(Cart)= 0.00073198 RMS(Int)= 0.34010416 - Iteration 8 RMS(Cart)= 0.00032564 RMS(Int)= 0.33225669 - Iteration 9 RMS(Cart)= 0.00013537 RMS(Int)= 0.32900752 - Iteration 10 RMS(Cart)= 0.00010098 RMS(Int)= 0.32647777 - Iteration 11 RMS(Cart)= 0.00008458 RMS(Int)= 0.32429999 - Iteration 12 RMS(Cart)= 0.00007653 RMS(Int)= 0.32227309 - Iteration 13 RMS(Cart)= 0.00007161 RMS(Int)= 0.32032078 - Iteration 14 RMS(Cart)= 0.00006826 RMS(Int)= 0.31840440 - Iteration 15 RMS(Cart)= 0.00006577 RMS(Int)= 0.31649812 - Iteration 16 RMS(Cart)= 0.00006391 RMS(Int)= 0.31457938 - Iteration 17 RMS(Cart)= 0.00006245 RMS(Int)= 0.31262207 - Iteration 18 RMS(Cart)= 0.00006137 RMS(Int)= 0.31058522 - Iteration 19 RMS(Cart)= 0.00006066 RMS(Int)= 0.30838474 - Iteration 20 RMS(Cart)= 0.00006039 RMS(Int)= 0.30576780 - Iteration 21 RMS(Cart)= 0.00006087 RMS(Int)= 0.30074183 - Iteration 22 RMS(Cart)= 0.00006499 RMS(Int)= 0.07917745 - Iteration 23 RMS(Cart)= 0.00027022 RMS(Int)= 0.30159069 - Iteration 24 RMS(Cart)= 0.00007668 RMS(Int)= 0.29934831 - Iteration 25 RMS(Cart)= 0.00007612 RMS(Int)= 0.29661379 - Iteration 26 RMS(Cart)= 0.00007495 RMS(Int)= 0.29053560 - Iteration 27 RMS(Cart)= 0.00008174 RMS(Int)= 0.08976824 - Iteration 28 RMS(Cart)= 0.00024596 RMS(Int)= 0.29079097 - Iteration 29 RMS(Cart)= 0.00008989 RMS(Int)= 0.28797148 - Iteration 30 RMS(Cart)= 0.00009048 RMS(Int)= 0.27931934 - Iteration 31 RMS(Cart)= 0.00009994 RMS(Int)= 0.10129864 - Iteration 32 RMS(Cart)= 0.00021972 RMS(Int)= 0.27884227 - Iteration 33 RMS(Cart)= 0.00010814 RMS(Int)= 0.27285772 - Iteration 34 RMS(Cart)= 0.00010752 RMS(Int)= 0.10730884 - Iteration 35 RMS(Cart)= 0.00020326 RMS(Int)= 0.27289197 - Iteration 36 RMS(Cart)= 0.00011437 RMS(Int)= 0.26377445 - Iteration 37 RMS(Cart)= 0.00004739 RMS(Int)= 0.11572342 - Iteration 38 RMS(Cart)= 0.00017845 RMS(Int)= 0.26503058 - Iteration 39 RMS(Cart)= 0.00013661 RMS(Int)= 0.25322922 - Iteration 40 RMS(Cart)= 0.00000492 RMS(Int)= 0.25132227 - Iteration 41 RMS(Cart)= 0.00001762 RMS(Int)= 0.24821293 - Iteration 42 RMS(Cart)= 0.00006924 RMS(Int)= 0.24582915 - Iteration 43 RMS(Cart)= 0.00020473 RMS(Int)= 0.24333461 - Iteration 44 RMS(Cart)= 0.00121081 RMS(Int)= 0.22187614 - Iteration 45 RMS(Cart)= 0.00189171 RMS(Int)= 0.19762982 - Iteration 46 RMS(Cart)= 0.00127490 RMS(Int)= 0.18968912 - Iteration 47 RMS(Cart)= 0.00085473 RMS(Int)= 0.18121359 - Iteration 48 RMS(Cart)= 0.00029685 RMS(Int)= 0.17844895 - Iteration 49 RMS(Cart)= 0.00398517 RMS(Int)= 0.16400516 - Iteration 50 RMS(Cart)= 0.00259325 RMS(Int)= 0.14142584 - Iteration 51 RMS(Cart)= 0.00033954 RMS(Int)= 0.13873275 - New curvilinear step failed, DQL= 2.61D+00 SP=-9.95D-01. - ITry= 1 IFail=1 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.05120780 RMS(Int)= 0.05665217 - Iteration 2 RMS(Cart)= 0.02501461 RMS(Int)= 0.03380780 - Iteration 3 RMS(Cart)= 0.01667897 RMS(Int)= 0.01773248 - SLEqS3 Cycle: 119 Max:0.104815E-01 RMS: 1171.21 Conv:0.952334E-02 - Iteration 4 RMS(Cart)= 0.00008326 RMS(Int)= 0.37958121 - Iteration 5 RMS(Cart)= 0.01609880 RMS(Int)= 0.37524795 - Iteration 6 RMS(Cart)= 0.00134674 RMS(Int)= 0.36497684 - Iteration 7 RMS(Cart)= 0.00057611 RMS(Int)= 0.34598795 - Iteration 8 RMS(Cart)= 0.00035269 RMS(Int)= 0.33249210 - Iteration 9 RMS(Cart)= 0.00016898 RMS(Int)= 0.32643417 - Iteration 10 RMS(Cart)= 0.00009166 RMS(Int)= 0.32325901 - Iteration 11 RMS(Cart)= 0.00006878 RMS(Int)= 0.32090285 - Iteration 12 RMS(Cart)= 0.00006094 RMS(Int)= 0.31879900 - Iteration 13 RMS(Cart)= 0.00005697 RMS(Int)= 0.31680957 - Iteration 14 RMS(Cart)= 0.00005457 RMS(Int)= 0.31487639 - Iteration 15 RMS(Cart)= 0.00005298 RMS(Int)= 0.31296716 - Iteration 16 RMS(Cart)= 0.00005188 RMS(Int)= 0.31105809 - Iteration 17 RMS(Cart)= 0.00005110 RMS(Int)= 0.30912564 - Iteration 18 RMS(Cart)= 0.00005059 RMS(Int)= 0.30713857 - Iteration 19 RMS(Cart)= 0.00005031 RMS(Int)= 0.30504203 - Iteration 20 RMS(Cart)= 0.00005028 RMS(Int)= 0.30270566 - Iteration 21 RMS(Cart)= 0.00005065 RMS(Int)= 0.29960762 - Iteration 22 RMS(Cart)= 0.00005206 RMS(Int)= 0.02517998 - Iteration 23 RMS(Cart)= 0.00000036 RMS(Int)= 0.00545888 - ITry= 2 IFail=0 DXMaxC= 5.73D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84439 0.00357 -0.00002 0.00430 0.00412 1.84851 - R2 1.82720 0.00237 0.00072 0.00543 0.00507 1.83227 - R3 3.94868 -0.00207 0.00233 -0.02377 -0.01907 3.92960 - R4 3.59288 -0.00050 0.03893 -0.07523 -0.02874 3.56414 - R5 4.95655 -0.00108 -0.01189 -0.01076 -0.01808 4.93847 - R6 4.97050 -0.00057 -0.02860 0.01692 -0.01672 4.95379 - R7 1.83757 -0.00090 -0.00062 0.00014 -0.00067 1.83691 - R8 1.83166 0.00159 0.00024 0.00407 0.00389 1.83555 - R9 3.87420 -0.00242 -0.00579 -0.00866 -0.01448 3.85972 - R10 4.48638 -0.00090 -0.02726 0.01662 -0.01269 4.47369 - R11 4.52882 -0.00078 -0.01709 0.00330 -0.01403 4.51479 - R12 4.66352 -0.00109 -0.00227 -0.02236 -0.02251 4.64102 - R13 1.82749 0.00354 0.00126 0.00126 0.00239 1.82989 - R14 1.83322 0.00058 -0.00104 0.00437 0.00352 1.83673 - R15 6.53202 0.00133 -0.03331 0.02373 -0.01139 6.52063 - R16 5.21904 0.00041 -0.02979 0.03077 -0.00205 5.21699 - R17 1.83082 0.00220 0.00007 0.00367 0.00338 1.83419 - R18 1.83660 0.00033 0.00290 -0.01062 -0.00694 1.82966 - R19 4.29949 -0.00265 -0.00112 -0.02328 -0.02211 4.27738 - R20 3.85637 -0.00054 0.01390 -0.02682 -0.01058 3.84579 - R21 5.21360 -0.00129 -0.01590 -0.00559 -0.02063 5.19297 - R22 1.84255 0.00154 -0.00040 0.00184 0.00127 1.84382 - R23 1.83067 0.00092 0.00034 0.00009 0.00042 1.83109 - R24 4.22510 -0.00142 -0.00682 -0.00501 -0.01123 4.21387 - R25 1.82843 0.00623 0.00208 0.00477 0.00638 1.83481 - R26 1.84609 -0.00010 -0.00471 0.01039 0.00466 1.85075 - R27 4.49063 -0.00145 0.02232 -0.06016 -0.03175 4.45888 - R28 1.83335 0.00147 0.00045 -0.00005 0.00046 1.83381 - R29 1.83543 0.00169 0.00100 -0.00091 0.00004 1.83547 - R30 3.68260 -0.00230 0.01789 -0.04460 -0.02239 3.66021 - R31 4.56144 -0.00081 -0.01829 -0.00049 -0.01855 4.54289 - R32 1.84420 -0.00107 -0.00082 0.00351 0.00234 1.84654 - R33 1.82947 0.00134 0.00043 0.00091 0.00125 1.83072 - R34 1.83177 0.00331 -0.00006 0.00421 0.00374 1.83550 - R35 1.82372 0.00574 0.00087 0.00682 0.00701 1.83073 - R36 5.92471 0.00200 -0.03404 0.02123 -0.01501 5.90971 - R37 5.50471 0.00189 -0.02492 0.01418 -0.01212 5.49258 - R38 1.84008 0.00160 -0.00085 0.00645 0.00511 1.84519 - R39 1.83084 0.00198 0.00041 0.00423 0.00421 1.83505 - R40 1.85360 -0.00327 -0.00225 0.00260 0.00009 1.85369 - R41 1.83906 -0.00356 -0.00157 -0.00113 -0.00259 1.83647 - R42 1.82265 0.01075 0.00354 0.00478 0.00784 1.83049 - R43 1.81692 0.00798 0.00263 0.00397 0.00621 1.82313 - A1 1.82691 0.00187 -0.00104 0.01124 0.00797 1.83488 - A2 2.30330 0.00280 -0.00220 0.01780 0.01434 2.31763 - A3 2.13125 -0.00470 0.00246 -0.02942 -0.02343 2.10782 - A4 2.77330 0.00470 -0.00274 0.01354 0.00995 2.78324 - A5 2.95723 -0.00066 -0.00279 -0.01150 -0.01284 2.94439 - A6 2.42279 0.00065 -0.00179 0.00993 0.00746 2.43025 - A7 1.29156 0.00144 0.00320 0.00470 0.00836 1.29992 - A8 3.14159 0.00057 -0.00065 0.00677 0.00000 3.14159 - A9 1.85004 -0.00199 -0.00265 -0.01121 -0.00836 1.84167 - A10 1.96840 0.00023 0.00453 -0.00131 -0.00044 1.96796 - A11 2.48680 0.00023 0.00524 -0.00411 0.00259 2.48940 - A12 2.97024 0.00040 -0.00614 0.00775 0.00088 2.97111 - A13 2.34410 0.00057 -0.00504 0.01077 0.00472 2.34881 - A14 0.84993 -0.00066 0.00660 -0.01287 -0.00504 0.84488 - A15 1.82396 0.00063 0.00577 -0.01207 -0.00502 1.81894 - A16 1.32259 0.00038 -0.00339 0.00954 0.00517 1.32776 - A17 3.13664 -0.00101 -0.00238 0.00253 -0.00015 3.13649 - A18 1.76741 -0.00085 0.00463 -0.01104 -0.00532 1.76209 - A19 1.45724 0.00007 0.01605 -0.02173 -0.00414 1.45310 - A20 1.83013 0.00057 0.00287 -0.00281 0.00038 1.83051 - A21 2.04924 -0.00030 0.01721 -0.01953 0.00009 2.04933 - A22 2.13061 -0.00028 0.02005 -0.02189 0.00059 2.13120 - A23 1.85468 0.00106 -0.01117 0.01645 0.00355 1.85823 - A24 1.22614 0.00051 0.00400 -0.00055 0.00365 1.22978 - A25 1.83924 0.00009 -0.00148 0.00363 0.00177 1.84101 - A26 1.94313 -0.00094 0.00896 -0.01915 -0.00831 1.93482 - A27 1.56060 0.00053 0.00056 0.00052 0.00102 1.56162 - A28 2.53162 0.00065 -0.00268 0.00792 0.00449 2.53611 - A29 2.07773 -0.00151 0.00553 -0.01513 -0.00832 2.06942 - A30 2.41022 0.00137 -0.00961 0.01456 0.00359 2.41381 - A31 1.78707 0.00021 0.00472 -0.00005 0.00481 1.79188 - A32 2.72770 -0.00230 -0.00116 -0.01249 -0.01237 2.71533 - A33 1.11396 -0.00123 0.01419 -0.03136 -0.01416 1.09980 - A34 2.18951 -0.00049 0.00400 -0.01262 -0.00702 2.18249 - A35 1.99916 0.00089 -0.00167 0.00515 0.00307 2.00224 - A36 1.09992 0.00230 -0.00547 0.02097 0.01423 1.11415 - A37 1.97020 0.00171 0.01021 -0.00094 0.00997 1.98017 - A38 1.81204 0.00018 -0.00143 -0.00166 -0.00282 1.80922 - A39 2.03509 -0.00224 0.01162 -0.02326 -0.00967 2.02541 - A40 1.05928 -0.00010 0.00659 -0.00593 0.00099 1.06027 - A41 1.48238 -0.00076 0.01308 -0.02224 -0.00697 1.47542 - A42 2.92614 0.00064 0.01079 -0.00689 0.00465 2.93079 - A43 1.82531 -0.00034 -0.00056 0.00372 0.00288 1.82819 - A44 1.93849 0.00057 -0.00039 -0.00117 -0.00112 1.93737 - A45 2.09283 0.00051 -0.00731 0.00803 0.00020 2.09303 - A46 1.83884 -0.00105 -0.00189 -0.00026 -0.00213 1.83672 - A47 1.96865 -0.00039 0.00080 -0.00558 0.00808 1.97673 - A48 1.78515 0.00177 0.01022 -0.00315 0.00721 1.79235 - A49 1.87202 0.00018 -0.00489 0.00169 -0.00396 1.86806 - A50 1.57534 0.00062 -0.00474 0.00962 0.00435 1.57970 - A51 2.62421 -0.00181 -0.00497 0.00322 -0.00181 2.62241 - A52 2.87618 -0.00213 -0.00505 -0.00588 -0.01055 2.86562 - A53 2.74714 0.00041 -0.01171 0.00924 -0.00354 2.74359 - A54 1.79623 0.00171 -0.00140 0.02095 0.01755 1.81378 - A55 1.77349 0.00573 0.00735 0.01102 0.01730 1.79079 - A56 2.86806 -0.00556 -0.00222 -0.01433 -0.01507 2.85299 - A57 1.84389 0.00127 0.00198 -0.00065 0.00139 1.84529 - A58 2.88174 -0.00214 -0.00867 -0.00406 -0.01232 2.86941 - A59 2.58919 -0.00199 -0.00993 0.00134 -0.00883 2.58036 - A60 1.85303 0.00005 -0.00442 0.00815 0.00291 1.85594 - A61 1.66401 0.00061 -0.00656 0.00896 0.00157 1.66559 - A62 2.81937 -0.00192 0.00771 -0.01807 -0.00859 2.81078 - A63 1.67010 0.00111 -0.00461 0.00846 0.00294 1.67303 - A64 2.67451 -0.00137 -0.00071 -0.00367 -0.00392 2.67059 - A65 1.16717 -0.00249 0.01489 -0.02882 -0.01114 1.15604 - A66 3.81844 -0.00176 0.00188 -0.01252 -0.00880 3.80963 - A67 3.15021 0.00044 -0.00496 0.01455 -0.00582 3.14440 - A68 3.14745 -0.00016 -0.00837 -0.00241 -0.01100 3.13645 - A69 3.13329 -0.00042 0.00477 -0.01360 -0.01024 3.12305 - D1 3.08442 -0.00189 -0.00731 -0.01639 -0.02203 3.06239 - D2 0.16876 -0.00109 -0.00378 -0.01007 -0.01281 0.15595 - D3 1.11665 0.00046 -0.00145 0.01006 0.00715 1.12380 - D4 3.06456 -0.00019 -0.00762 0.01767 0.00862 3.07317 - D5 -2.22288 0.00086 -0.00526 0.01147 0.00475 -2.21812 - D6 -0.27497 0.00020 -0.01143 0.01907 0.00622 -0.26875 - D7 -0.05441 -0.00275 -0.05568 -0.03485 -0.08707 -0.14148 - D8 -3.11109 -0.00071 -0.02957 -0.02859 -0.05541 3.11669 - D9 -2.93728 -0.00273 -0.05112 -0.03324 -0.08095 -3.01823 - D10 0.28923 -0.00070 -0.02501 -0.02699 -0.04929 0.23994 - D11 -2.87748 -0.00010 0.00122 -0.01997 -0.01673 -2.89422 - D12 2.78090 -0.00071 0.01244 -0.04051 -0.02431 2.75659 - D13 -1.53598 -0.00024 0.01553 -0.03750 -0.01808 -1.55406 - D14 0.50548 -0.00110 -0.00986 -0.01502 -0.02325 0.48223 - D15 -1.02548 0.00045 0.00483 0.02329 0.02538 -1.00010 - D16 1.83400 0.00025 0.48151 0.06100 0.57964 2.41364 - D17 0.22996 0.00054 0.00917 -0.00069 0.01007 0.24003 - D18 -1.73856 -0.00071 0.01427 -0.03862 -0.02072 -1.75928 - D19 1.40304 -0.00088 0.01392 -0.04058 -0.02072 1.38232 - D20 1.97248 -0.00001 -0.48766 -0.03079 -0.55865 1.41383 - D21 -2.50642 0.00027 -0.49146 -0.02731 -0.55936 -3.06579 - D22 -1.45122 -0.00016 -0.01088 0.00747 -0.00439 -1.45561 - D23 0.35306 0.00012 -0.01468 0.01095 -0.00510 0.34796 - D24 1.68452 -0.00000 -0.00250 0.00988 0.00661 1.69113 - D25 -2.79439 0.00028 -0.00631 0.01336 0.00589 -2.78849 - D26 -1.51185 -0.00025 -0.01202 0.01453 0.00172 -1.51014 - D27 0.94202 0.00001 0.75891 -0.03215 0.73009 1.67211 - D28 2.13531 0.00044 -0.01117 0.00711 -0.00513 2.13018 - D29 -0.93043 -0.00035 -0.00156 -0.00405 -0.00517 -0.93560 - D30 1.70792 0.00026 0.00181 -0.00671 -0.00433 1.70358 - D31 -2.88640 -0.00046 -0.00147 -0.00414 -0.00518 -2.89158 - D32 -0.24805 0.00015 0.00190 -0.00681 -0.00434 -0.25239 - D33 1.38766 -0.00007 -0.02594 0.05567 0.02421 1.41187 - D34 -1.91933 0.00059 -0.01854 0.04870 0.02523 -1.89410 - D35 -1.97660 0.00034 -0.03283 0.06344 0.02431 -1.95229 - D36 0.99960 0.00100 -0.02542 0.05647 0.02533 1.02493 - D37 3.03825 -0.00005 0.00017 0.00167 0.00153 3.03978 - D38 -0.10330 -0.00004 -0.00008 0.00162 0.00135 -0.10195 - D39 1.68905 0.00050 0.02526 0.00138 0.02666 1.71571 - D40 -1.46133 0.00039 0.05434 0.00825 0.06192 -1.39941 - D41 -2.13895 0.00011 -0.02161 0.02387 -0.00017 -2.13912 - D42 0.33645 -0.00002 -0.00340 -0.00145 -0.00460 0.33185 - D43 2.25376 0.00008 -0.01391 0.01870 0.00291 2.25667 - D44 -0.54398 -0.00018 0.00612 0.01303 0.01792 -0.52605 - D45 1.01142 0.00022 -0.05063 0.01702 -0.03539 0.97604 - D46 -2.79636 0.00009 -0.03242 -0.00830 -0.03982 -2.83618 - D47 -0.87905 0.00019 -0.04293 0.01185 -0.03231 -0.91136 - D48 2.60640 -0.00007 -0.02290 0.00618 -0.01729 2.58911 - D49 0.42338 0.00010 -0.00429 -0.00220 -0.00612 0.41726 - D50 2.35649 -0.00056 0.01698 -0.02561 -0.00631 2.35018 - D51 -1.88663 0.00075 0.02248 -0.02871 -0.00317 -1.88980 - D52 0.31961 -0.00050 -0.00558 -0.00330 -0.00843 0.31118 - D53 -1.98734 -0.00012 -0.01168 0.00649 -0.00559 -1.99293 - D54 -2.25028 0.00028 -0.02253 0.03516 0.00927 -2.24102 - D55 -0.05650 -0.00017 0.00873 -0.01380 -0.00362 -0.06012 - D56 -0.31944 0.00023 -0.00212 0.01487 0.01124 -0.30820 - D57 -2.03162 0.00026 0.00677 -0.00605 0.00124 -2.03038 - D58 2.11066 0.00000 -0.00834 0.01920 0.00902 2.11967 - D59 0.54586 -0.00046 -0.00393 0.01249 0.00751 0.55337 - D60 2.33666 0.00008 0.00154 0.00397 0.00525 2.34191 - D61 2.78605 -0.00071 0.01271 -0.01741 -0.00288 2.78317 - D62 -1.70634 -0.00016 0.01818 -0.02593 -0.00514 -1.71148 - D63 2.71855 0.00067 -0.01068 0.03082 0.01689 2.73544 - D64 -0.31022 0.00005 -0.01449 0.03371 0.01587 -0.29435 - D65 -0.85536 -0.00096 0.02250 -0.04869 -0.02119 -0.87655 - D66 -2.93368 0.00018 0.01388 -0.02488 -0.00864 -2.94232 - D67 2.13832 -0.00050 0.02940 -0.05616 -0.02112 2.11720 - D68 0.06001 0.00064 0.02078 -0.03235 -0.00857 0.05144 - D69 -1.25346 0.00074 -0.04399 0.07986 0.02786 -1.22561 - D70 -0.97540 0.00110 -0.03623 0.07239 0.02899 -0.94641 - D71 1.79851 0.00025 -0.04481 0.08346 0.03022 1.82873 - D72 0.04378 -0.00040 -0.02599 0.04010 0.01003 0.05381 - D73 0.32184 -0.00004 -0.01824 0.03263 0.01116 0.33300 - D74 3.09575 -0.00088 -0.02682 0.04370 0.01240 3.10815 - D75 0.51110 0.00126 -0.01509 0.03199 0.01416 0.52526 - D76 -0.12964 -0.00028 0.00109 0.00030 0.00132 -0.12832 - D77 -1.44706 0.00046 -0.01776 0.03228 0.01127 -1.43579 - D78 2.83438 0.00018 0.01126 -0.00312 0.00851 2.84289 - D79 -0.86410 0.00088 0.01703 0.00069 0.01765 -0.84645 - D80 -2.34986 0.00023 -0.01407 0.00901 -0.00593 -2.35580 - D81 3.12883 -0.00007 -0.00943 0.02536 0.01334 -3.14102 - D82 1.63573 -0.00012 -0.01584 0.02237 0.00364 1.63937 - D83 0.86415 -0.00143 0.00355 -0.03581 -0.02854 0.83562 - D84 -2.36384 0.00188 0.01361 0.00615 0.01900 -2.34484 - D85 -0.31425 -0.00470 -0.00984 -0.06964 -0.07260 -0.38685 - D86 2.23146 -0.00049 -0.00069 -0.05940 -0.05401 2.17745 - D87 0.29562 -0.00146 -0.01122 -0.00692 -0.01756 0.27807 - D88 -2.91099 0.00105 0.01293 -0.01210 0.00196 -2.90903 - D89 -2.17612 -0.00093 0.01073 -0.01607 -0.00365 -2.17977 - D90 2.53993 0.00007 -0.01251 0.00317 -0.00966 2.53027 - D91 -3.11057 -0.00063 0.00607 -0.01717 -0.00927 -3.11984 - D92 2.25467 0.00021 -0.02259 0.03104 0.00522 2.25989 - Item Value Threshold Converged? - Maximum Force 0.010752 0.000450 NO - RMS Force 0.001798 0.000300 NO - Maximum Displacement 0.572738 0.001800 NO - RMS Displacement 0.085493 0.001200 NO - Predicted change in Energy=-1.566662D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:03:53 2024, MaxMem= 13421772800 cpu: 18.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.046645 3.380551 -0.079383 - 2 1 0 -0.170661 3.491789 -0.500257 - 3 1 0 -1.261280 2.441060 -0.186185 - 4 8 0 -1.431107 -0.166693 -0.170729 - 5 1 0 -0.541874 0.034050 -0.508141 - 6 1 0 -1.494230 -1.135956 -0.164984 - 7 8 0 0.871471 1.097709 -2.205162 - 8 1 0 1.741803 1.072050 -1.781444 - 9 1 0 0.723961 0.184351 -2.503020 - 10 8 0 1.642742 -4.611543 2.073302 - 11 1 0 2.401510 -4.251487 2.559840 - 12 1 0 1.001666 -4.854628 2.756948 - 13 8 0 -2.620928 -3.677760 -0.932854 - 14 1 0 -1.748082 -3.481186 -0.543616 - 15 1 0 -3.080355 -4.222202 -0.276034 - 16 8 0 0.139101 -2.969875 -0.187721 - 17 1 0 0.564789 -3.222899 0.647440 - 18 1 0 0.459061 -3.656482 -0.808507 - 19 8 0 1.379300 4.344773 -1.153914 - 20 1 0 2.140866 3.749456 -1.239440 - 21 1 0 1.144623 4.578765 -2.066916 - 22 8 0 -3.938794 1.171753 0.847963 - 23 1 0 -3.130509 0.739735 0.509065 - 24 1 0 -4.523818 1.255236 0.080302 - 25 8 0 -1.133061 7.289671 0.269027 - 26 1 0 -0.269970 6.845794 0.307562 - 27 1 0 -0.895463 8.196200 0.023494 - 28 8 0 -3.301718 5.134239 0.925480 - 29 1 0 -2.488878 4.735246 0.560076 - 30 1 0 -3.721488 4.405799 1.411422 - 31 8 0 1.878930 6.882403 0.144028 - 32 1 0 1.881793 5.991834 -0.267195 - 33 1 0 2.813543 7.128241 0.246489 - 34 8 0 1.649968 -5.457604 -0.771500 - 35 1 0 1.813681 -5.320357 0.173300 - 36 1 0 2.512593 -5.604055 -1.177935 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.978191 0.000000 - 3 H 0.969596 1.546649 0.000000 - 4 O 3.569187 3.883530 2.613323 0.000000 - 5 H 3.411407 3.477617 2.532765 0.972049 0.000000 - 6 H 4.539438 4.824963 3.584656 0.971333 1.547143 - 7 O 3.661895 3.118391 3.229472 3.322574 2.451285 - 8 H 4.000204 3.339775 3.665726 3.767791 2.813171 - 9 H 4.384604 3.968697 3.794950 3.194861 2.367377 - 10 O 8.702897 8.693424 7.954736 5.851573 5.746122 - 11 H 8.780847 8.714274 8.108444 6.231412 6.036707 - 12 H 8.947543 9.035840 8.185965 6.038742 6.078033 - 13 O 7.281932 7.589030 6.312378 3.784719 4.275555 - 14 H 6.913101 7.149302 5.952960 3.350430 3.716595 - 15 H 7.872515 8.247560 6.907689 4.379299 4.961193 - 16 O 6.461086 6.476629 5.589212 3.213047 3.096766 - 17 H 6.835974 6.851652 6.009151 3.740774 3.628744 - 18 H 7.233160 7.182572 6.366072 4.019717 3.835637 - 19 O 2.823040 1.886062 3.396069 5.405402 4.763431 - 20 H 3.412045 2.440480 3.794185 5.407158 4.640704 - 21 H 3.191811 2.316442 3.727639 5.722698 5.092002 - 22 O 3.755434 4.625916 3.138421 3.019547 3.830464 - 23 H 3.415065 4.165721 2.621431 2.042474 2.869448 - 24 H 4.078381 4.928407 3.481573 3.413174 4.206356 - 25 O 3.925567 3.992733 4.871620 7.475265 7.321034 - 26 H 3.572235 3.451345 4.541824 7.124043 6.865797 - 27 H 4.819120 4.788646 5.770565 8.382280 8.187085 - 28 O 3.028287 3.812333 3.557020 5.727193 5.973603 - 29 H 2.079457 2.836304 2.706878 5.067738 5.199342 - 30 H 3.229306 4.135010 3.530605 5.353198 5.736450 - 31 O 4.568574 4.013999 5.449356 7.793919 7.292843 - 32 H 3.928081 3.243009 4.742727 6.993716 6.436413 - 33 H 5.390030 4.763075 6.225837 8.450278 7.883898 - 34 O 9.266269 9.136734 8.438416 6.152048 5.918766 - 35 H 9.162485 9.057882 8.356089 6.099776 5.889200 - 36 H 9.726157 9.507548 8.941452 6.792064 6.447218 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.840330 0.000000 - 8 H 4.237941 0.968335 0.000000 - 9 H 3.482815 0.971957 1.531236 0.000000 - 10 O 5.189433 7.176048 6.868196 6.692345 0.000000 - 11 H 5.684011 7.325309 6.900870 6.937101 0.970612 - 12 H 5.347495 7.750471 7.501355 7.289423 0.968215 - 13 O 2.884413 6.051505 6.504938 5.345054 5.299792 - 14 H 2.389123 5.530739 5.868856 4.835951 4.429859 - 15 H 3.471748 6.902167 7.317689 6.232976 5.289480 - 16 O 2.455921 4.599095 4.630957 3.956237 3.173048 - 17 H 3.042190 5.186429 5.072616 4.643284 2.263492 - 18 H 3.253079 4.972228 4.995102 4.206369 3.258537 - 19 O 6.266862 3.450571 3.352002 4.422519 9.523650 - 20 H 6.183497 3.094470 2.760710 4.039087 9.007146 - 21 H 6.575631 3.494492 3.568636 4.435991 10.092139 - 22 O 3.511050 5.697869 6.260424 5.826263 8.130283 - 23 H 2.578753 4.848817 5.394098 4.923215 7.339410 - 24 H 3.867346 5.861511 6.538934 5.946388 8.741716 - 25 O 8.444525 6.962769 7.150390 7.849735 12.353112 - 26 H 8.088909 6.376297 6.461215 7.298089 11.749335 - 27 H 9.353244 7.647061 7.808104 8.555439 13.216749 - 28 O 6.616000 6.596211 7.018968 7.243072 10.988422 - 29 H 5.998837 5.671875 6.066332 6.357322 10.330663 - 30 H 6.177117 6.717025 7.152330 7.273616 10.513111 - 31 O 8.704469 6.324267 6.122617 7.294156 11.657129 - 32 H 7.887545 5.359937 5.149448 6.329798 10.861246 - 33 H 9.328621 6.793347 6.476001 7.755241 11.938616 - 34 O 5.378707 6.755263 6.607936 5.973886 2.967957 - 35 H 5.344711 6.909155 6.684988 6.217073 2.035104 - 36 H 6.086428 6.975823 6.747498 6.201669 3.508883 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.536943 0.000000 - 13 O 6.144343 5.303098 0.000000 - 14 H 5.238694 4.510120 0.975708 0.000000 - 15 H 6.172023 5.124630 0.968970 1.547790 0.000000 - 16 O 3.782871 3.601026 2.945180 1.987350 3.455578 - 17 H 2.844083 2.702485 3.585110 2.614325 3.890820 - 18 H 3.933560 3.800322 3.082571 2.229883 3.623677 - 19 O 9.419796 10.003321 8.967259 8.449771 9.698054 - 20 H 8.861012 9.555059 8.827922 8.239555 9.577924 - 21 H 10.047884 10.596178 9.145253 8.697757 9.925457 - 22 O 8.517130 8.023069 5.331590 5.327809 5.576292 - 23 H 7.727950 7.309224 4.674727 4.564583 5.023914 - 24 H 9.188703 8.661746 5.383486 5.525185 5.675639 - 25 O 12.285737 12.578983 11.132960 10.818965 11.688125 - 26 H 11.634397 12.021499 10.854070 10.466893 11.434132 - 27 H 13.124328 13.468295 12.036725 11.722197 12.612699 - 28 O 11.103593 11.029544 9.031511 8.876799 9.435869 - 29 H 10.424793 10.439149 8.545464 8.323261 9.015808 - 30 H 10.665766 10.482086 8.488273 8.361880 8.814815 - 31 O 11.404943 12.056319 11.529329 11.001456 12.168944 - 32 H 10.638978 11.294503 10.687312 10.148424 11.355594 - 33 H 11.619792 12.376367 12.152941 11.575519 12.800141 - 34 O 3.621789 3.637832 4.629733 3.937627 4.914027 - 35 H 2.680224 2.748001 4.856692 4.072183 5.035815 - 36 H 3.976524 4.281103 5.488507 4.802320 5.831295 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.970940 0.000000 - 18 H 0.979377 1.522811 0.000000 - 19 O 7.481691 7.821635 8.061404 0.000000 - 20 H 7.089611 7.393110 7.606713 0.970413 0.000000 - 21 H 7.843749 8.280694 8.358999 0.971286 1.537846 - 22 O 5.903808 6.295668 6.737720 6.508279 6.925610 - 23 H 4.993703 5.420041 5.826469 6.008342 6.316889 - 24 H 6.298111 6.802150 7.052945 6.776085 7.237463 - 25 O 10.348202 10.655516 11.113694 4.124214 5.052445 - 26 H 9.836666 10.108953 10.586543 3.333333 4.218135 - 27 H 11.215888 11.528984 11.958805 4.625400 5.530627 - 28 O 8.874407 9.212433 9.717352 5.182573 6.018822 - 29 H 8.175228 8.524352 8.999137 4.248886 5.064047 - 30 H 8.477144 8.783671 9.349088 5.709879 6.467230 - 31 O 10.010216 10.202819 10.676677 2.893760 3.434815 - 32 H 9.129924 9.353200 9.767660 1.936899 2.457771 - 33 H 10.455292 10.600177 11.089042 3.430142 3.751889 - 34 O 2.968555 2.860929 2.159554 9.813568 9.232004 - 35 H 2.908492 2.486740 2.359539 9.765497 9.185009 - 36 H 3.681425 3.577127 2.854209 10.013197 9.361096 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.778302 0.000000 - 23 H 6.296870 0.977147 0.000000 - 24 H 6.912858 0.968775 1.546249 0.000000 - 25 O 4.241873 6.755460 6.851940 6.924396 0.000000 - 26 H 3.574722 6.778426 6.745906 7.028600 0.971307 - 27 H 4.649473 7.699641 7.799364 7.832316 0.968779 - 28 O 5.388221 4.014121 4.417508 4.153856 3.127282 - 29 H 4.486413 3.857930 4.047023 4.059758 2.906551 - 30 H 5.983960 3.289949 3.821456 3.513070 4.040018 - 31 O 3.276313 8.182479 7.934740 8.524333 3.041970 - 32 H 2.403992 7.639110 7.301390 7.974206 3.325847 - 33 H 3.825829 9.024166 8.730046 9.399823 3.949967 - 34 O 10.132234 8.820731 7.930941 9.159881 13.088964 - 35 H 10.171471 8.700209 7.828313 9.132960 12.950107 - 36 H 10.312683 9.572681 8.656457 9.906770 13.477116 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.515101 0.000000 - 28 O 3.535921 3.997405 0.000000 - 29 H 3.072740 3.847739 0.976434 0.000000 - 30 H 4.368646 4.927464 0.971067 1.533836 0.000000 - 31 O 2.155425 3.072108 5.523211 4.884785 6.253363 - 32 H 2.385305 3.557651 5.387645 4.622354 6.060530 - 33 H 3.097024 3.866133 6.467881 5.825841 7.174635 - 34 O 12.498966 13.911779 11.814655 11.081396 11.441347 - 35 H 12.344022 13.786197 11.663261 10.944258 11.259181 - 36 H 12.843212 14.265529 12.391187 11.616219 12.073347 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980931 0.000000 - 33 H 0.971820 1.556744 0.000000 - 34 O 12.376041 11.462884 12.680446 0.000000 - 35 H 12.202970 11.320969 12.488903 0.968651 0.000000 - 36 H 12.572221 11.648691 12.815261 0.964758 1.547513 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.35D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.434846 -0.426696 0.036876 - 2 1 0 2.477874 0.513076 0.304896 - 3 1 0 1.515657 -0.692664 0.193307 - 4 8 0 -1.070521 -1.064144 0.249390 - 5 1 0 -0.939605 -0.118311 0.431436 - 6 1 0 -2.031764 -1.202218 0.270235 - 7 8 0 0.014733 1.635895 1.852984 - 8 1 0 -0.081170 2.418906 1.291407 - 9 1 0 -0.883057 1.469740 2.186250 - 10 8 0 -5.752359 1.239631 -2.398990 - 11 1 0 -5.455148 1.932390 -3.010414 - 12 1 0 -5.946313 0.476818 -2.962852 - 13 8 0 -4.473788 -2.378790 1.256155 - 14 1 0 -4.348236 -1.570356 0.724479 - 15 1 0 -4.982432 -2.981916 0.693640 - 16 8 0 -3.989080 0.265097 0.052409 - 17 1 0 -4.277870 0.524920 -0.837431 - 18 1 0 -4.696707 0.629786 0.622888 - 19 8 0 3.207792 2.211566 0.678499 - 20 1 0 2.554381 2.928317 0.646512 - 21 1 0 3.462764 2.150991 1.613763 - 22 8 0 0.458628 -3.595124 -0.361764 - 23 1 0 -0.034819 -2.777621 -0.154362 - 24 1 0 0.590784 -4.035941 0.490727 - 25 8 0 6.337323 -0.266888 -0.357090 - 26 1 0 5.826417 0.540737 -0.530736 - 27 1 0 7.223051 0.077754 -0.169363 - 28 8 0 4.357992 -2.674894 -0.609373 - 29 1 0 3.897197 -1.845944 -0.377137 - 30 1 0 3.663379 -3.224841 -1.006918 - 31 8 0 5.693444 2.683165 -0.726128 - 32 1 0 4.806863 2.685463 -0.306372 - 33 1 0 5.864206 3.603871 -0.986081 - 34 8 0 -6.586529 1.654792 0.418912 - 35 1 0 -6.465924 1.669067 -0.542096 - 36 1 0 -6.799373 2.559070 0.679175 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4667535 0.1196147 0.1044854 - Leave Link 202 at Mon Mar 18 18:03:53 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 764.9015267789 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3603 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.76D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 178 - GePol: Fraction of low-weight points (<1% of avg) = 4.94% - GePol: Cavity surface area = 457.065 Ang**2 - GePol: Cavity volume = 392.934 Ang**3 - Leave Link 301 at Mon Mar 18 18:03:53 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.94D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:03:53 2024, MaxMem= 13421772800 cpu: 10.2 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:03:54 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999945 0.010461 0.000148 0.000702 Ang= 1.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.429516801282 - Leave Link 401 at Mon Mar 18 18:03:55 2024, MaxMem= 13421772800 cpu: 24.5 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 38944827. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2176. - Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1721 208. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 569. - Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2719 257. - E= -917.206051092972 - DIIS: error= 2.41D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.206051092972 IErMin= 1 ErrMin= 2.41D-03 - ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 2.26D-03 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - GapD= 0.559 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.07D-04 MaxDP=1.34D-02 OVMax= 1.87D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.07D-04 CP: 1.00D+00 - E= -917.209374563810 Delta-E= -0.003323470838 Rises=F Damp=F - DIIS: error= 3.45D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.209374563810 IErMin= 2 ErrMin= 3.45D-04 - ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-05 BMatP= 2.26D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 - Coeff-Com: -0.140D-01 0.101D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D-01 0.101D+01 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=5.53D-05 MaxDP=2.76D-03 DE=-3.32D-03 OVMax= 3.94D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.11D-05 CP: 1.00D+00 1.07D+00 - E= -917.209345252028 Delta-E= 0.000029311782 Rises=F Damp=F - DIIS: error= 4.85D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.209374563810 IErMin= 2 ErrMin= 3.45D-04 - ErrMax= 4.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 6.68D-05 - IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 - Coeff-Com: -0.391D-01 0.623D+00 0.416D+00 - Coeff-En: 0.000D+00 0.593D+00 0.407D+00 - Coeff: -0.122D-01 0.603D+00 0.410D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=2.53D-05 MaxDP=1.86D-03 DE= 2.93D-05 OVMax= 2.12D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.64D-05 CP: 1.00D+00 1.08D+00 6.31D-01 - E= -917.209444956969 Delta-E= -0.000099704941 Rises=F Damp=F - DIIS: error= 3.77D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.209444956969 IErMin= 4 ErrMin= 3.77D-05 - ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-07 BMatP= 6.68D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01 0.907D-01 0.109D+00 0.811D+00 - Coeff: -0.107D-01 0.907D-01 0.109D+00 0.811D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.25D-06 MaxDP=1.59D-04 DE=-9.97D-05 OVMax= 1.82D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.98D-06 CP: 1.00D+00 1.08D+00 6.76D-01 1.02D+00 - E= -917.209445598414 Delta-E= -0.000000641445 Rises=F Damp=F - DIIS: error= 8.64D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.209445598414 IErMin= 5 ErrMin= 8.64D-06 - ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-08 BMatP= 8.21D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-02 0.210D-02 0.165D-01 0.258D+00 0.725D+00 - Coeff: -0.161D-02 0.210D-02 0.165D-01 0.258D+00 0.725D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=9.12D-07 MaxDP=5.54D-05 DE=-6.41D-07 OVMax= 6.29D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.15D-07 CP: 1.00D+00 1.08D+00 6.80D-01 1.04D+00 8.60D-01 - E= -917.209445616860 Delta-E= -0.000000018446 Rises=F Damp=F - DIIS: error= 7.26D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.209445616860 IErMin= 6 ErrMin= 7.26D-06 - ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 5.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.518D-03-0.104D-01-0.501D-02 0.386D-01 0.456D+00 0.521D+00 - Coeff: 0.518D-03-0.104D-01-0.501D-02 0.386D-01 0.456D+00 0.521D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.78D-07 MaxDP=2.23D-05 DE=-1.84D-08 OVMax= 2.53D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.12D-07 CP: 1.00D+00 1.08D+00 6.82D-01 1.05D+00 9.20D-01 - CP: 5.73D-01 - E= -917.209445638391 Delta-E= -0.000000021531 Rises=F Damp=F - DIIS: error= 4.12D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.209445638391 IErMin= 7 ErrMin= 4.12D-07 - ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 2.99D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-03-0.264D-02-0.147D-02 0.562D-02 0.990D-01 0.119D+00 - Coeff-Com: 0.780D+00 - Coeff: 0.149D-03-0.264D-02-0.147D-02 0.562D-02 0.990D-01 0.119D+00 - Coeff: 0.780D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.29D-08 MaxDP=1.96D-06 DE=-2.15D-08 OVMax= 2.12D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.91D-08 CP: 1.00D+00 1.08D+00 6.82D-01 1.05D+00 9.25D-01 - CP: 5.84D-01 1.01D+00 - E= -917.209445638417 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 3.59D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.209445638417 IErMin= 8 ErrMin= 3.59D-07 - ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 5.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.393D-04-0.587D-03-0.396D-03-0.271D-03 0.158D-01 0.209D-01 - Coeff-Com: 0.457D+00 0.508D+00 - Coeff: 0.393D-04-0.587D-03-0.396D-03-0.271D-03 0.158D-01 0.209D-01 - Coeff: 0.457D+00 0.508D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.47D-08 MaxDP=1.09D-06 DE=-2.63D-11 OVMax= 1.09D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 8.77D-09 CP: 1.00D+00 1.08D+00 6.82D-01 1.05D+00 9.26D-01 - CP: 5.84D-01 1.06D+00 6.47D-01 - E= -917.209445638435 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 4.46D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.209445638435 IErMin= 9 ErrMin= 4.46D-08 - ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 3.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.537D-05 0.134D-03 0.486D-04-0.871D-03-0.777D-02-0.881D-02 - Coeff-Com: 0.654D-01 0.185D+00 0.767D+00 - Coeff: -0.537D-05 0.134D-03 0.486D-04-0.871D-03-0.777D-02-0.881D-02 - Coeff: 0.654D-01 0.185D+00 0.767D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.23D-09 MaxDP=1.78D-07 DE=-1.75D-11 OVMax= 2.31D-07 - - Error on total polarization charges = 0.01912 - SCF Done: E(RB3LYP) = -917.209445638 A.U. after 9 cycles - NFock= 9 Conv=0.32D-08 -V/T= 2.0095 - KE= 9.086205604806D+02 PE=-3.693566140208D+03 EE= 1.102834607310D+03 - Leave Link 502 at Mon Mar 18 18:04:09 2024, MaxMem= 13421772800 cpu: 355.8 elap: 14.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 279 - Leave Link 701 at Mon Mar 18 18:04:10 2024, MaxMem= 13421772800 cpu: 39.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:04:10 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:04:12 2024, MaxMem= 13421772800 cpu: 49.9 elap: 1.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.56743906D+00 6.52066013D+00-7.76691425D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001278157 -0.001491924 0.000933687 - 2 1 0.000725521 0.004173243 0.000401295 - 3 1 -0.002432809 -0.000447295 0.000357458 - 4 8 -0.003269934 0.003116515 0.001780166 - 5 1 0.000102877 0.000102663 -0.001131170 - 6 1 0.002579629 -0.000740120 -0.000442955 - 7 8 -0.003643524 -0.003793097 0.003380726 - 8 1 0.002471742 -0.000393623 0.000698681 - 9 1 0.000507293 0.001614747 -0.003062292 - 10 8 0.000586428 0.003070124 -0.004774228 - 11 1 0.000786471 0.000307770 -0.000558589 - 12 1 -0.002390765 -0.002014300 0.001253854 - 13 8 -0.001405031 0.001249684 -0.000741202 - 14 1 0.003578914 -0.000506761 0.001513005 - 15 1 -0.000329940 -0.000235841 0.000535087 - 16 8 -0.004359155 -0.001964427 -0.006636940 - 17 1 0.000876967 -0.001071723 0.005615221 - 18 1 0.002735337 0.000782828 0.001442841 - 19 8 0.001866400 0.001017801 0.000073615 - 20 1 0.000851902 -0.000141836 0.000288814 - 21 1 -0.000602354 0.000450175 -0.001105994 - 22 8 0.002095711 -0.000574659 0.000716210 - 23 1 0.000397408 -0.000439794 -0.000644621 - 24 1 -0.000098263 0.000034757 -0.000894378 - 25 8 0.000530881 0.000806558 -0.001850126 - 26 1 0.002925676 0.000495592 0.001649416 - 27 1 -0.000706140 0.001829109 -0.000317993 - 28 8 -0.001599875 -0.003564734 0.002095662 - 29 1 0.001525026 -0.000388021 -0.000899287 - 30 1 -0.000008324 -0.000107121 -0.001017592 - 31 8 0.000716871 -0.002811374 -0.001263802 - 32 1 -0.000248130 0.000315139 -0.000292822 - 33 1 -0.002377491 0.000129860 0.000538951 - 34 8 -0.007800884 0.002301933 -0.004946404 - 35 1 0.002403217 -0.000662709 0.008960496 - 36 1 0.004286504 -0.000449137 -0.001654789 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008960496 RMS 0.002291760 - Leave Link 716 at Mon Mar 18 18:04:12 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006757034 RMS 0.001254162 - Search for a local minimum. - Step number 20 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12542D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 19 20 - DE= -2.48D-03 DEPred=-1.57D-03 R= 1.58D+00 - TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 2.5227D+00 3.7432D+00 - Trust test= 1.58D+00 RLast= 1.25D+00 DXMaxT set to 2.52D+00 - ITU= 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00017 0.00039 0.00237 0.00357 - Eigenvalues --- 0.00390 0.00433 0.00462 0.00560 0.00651 - Eigenvalues --- 0.00689 0.00716 0.00750 0.00801 0.00868 - Eigenvalues --- 0.00892 0.01000 0.01102 0.01157 0.01263 - Eigenvalues --- 0.01315 0.01393 0.01409 0.01427 0.01449 - Eigenvalues --- 0.01552 0.01813 0.02090 0.02367 0.02626 - Eigenvalues --- 0.03017 0.03403 0.04080 0.04501 0.04875 - Eigenvalues --- 0.04942 0.05157 0.05536 0.05681 0.05804 - Eigenvalues --- 0.06439 0.06614 0.06974 0.07070 0.07626 - Eigenvalues --- 0.07997 0.08284 0.08920 0.09448 0.09712 - Eigenvalues --- 0.10104 0.10488 0.10771 0.11193 0.11673 - Eigenvalues --- 0.12771 0.13253 0.13389 0.13900 0.14703 - Eigenvalues --- 0.14749 0.15095 0.15774 0.16009 0.16061 - Eigenvalues --- 0.16136 0.16235 0.16540 0.16919 0.17012 - Eigenvalues --- 0.17518 0.18315 0.18896 0.19087 0.22771 - Eigenvalues --- 0.24495 0.32619 0.41181 0.42134 0.44076 - Eigenvalues --- 0.46545 0.48105 0.50170 0.50336 0.50959 - Eigenvalues --- 0.51336 0.52119 0.53094 0.53165 0.53357 - Eigenvalues --- 0.53372 0.53376 0.53378 0.53382 0.53407 - Eigenvalues --- 0.53529 0.54215 0.54450 0.57390 0.60922 - Eigenvalues --- 0.62707 0.77624 - RFO step: Lambda=-4.96634763D-03 EMin= 1.17787304D-05 - Quartic linear search produced a step of 0.35646. - Iteration 1 RMS(Cart)= 0.06337103 RMS(Int)= 0.02730562 - Iteration 2 RMS(Cart)= 0.00110285 RMS(Int)= 0.36725215 - New curvilinear step failed, DQL= 5.23D+00 SP=-6.89D-01. - ITry= 1 IFail=1 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.05746948 RMS(Int)= 0.02635023 - Iteration 2 RMS(Cart)= 0.00112577 RMS(Int)= 0.36616042 - Iteration 3 RMS(Cart)= 0.12078788 RMS(Int)= 0.36441133 - SLEqS3 Cycle: 34 Max:0.121782E-02 RMS: 8.56394 Conv:0.698679E-04 - Iteration 4 RMS(Cart)= 0.00322342 RMS(Int)= 0.35581547 - Iteration 5 RMS(Cart)= 0.00099074 RMS(Int)= 0.35348719 - Iteration 6 RMS(Cart)= 0.00089368 RMS(Int)= 0.35121086 - Iteration 7 RMS(Cart)= 0.00081001 RMS(Int)= 0.34897709 - Iteration 8 RMS(Cart)= 0.00073461 RMS(Int)= 0.34678906 - Iteration 9 RMS(Cart)= 0.00066659 RMS(Int)= 0.34465029 - Iteration 10 RMS(Cart)= 0.00060942 RMS(Int)= 0.34254321 - Iteration 11 RMS(Cart)= 0.00055731 RMS(Int)= 0.34047122 - Iteration 12 RMS(Cart)= 0.00051096 RMS(Int)= 0.33843105 - Iteration 13 RMS(Cart)= 0.00046963 RMS(Int)= 0.33641924 - Iteration 14 RMS(Cart)= 0.00043260 RMS(Int)= 0.33443324 - Iteration 15 RMS(Cart)= 0.00039959 RMS(Int)= 0.33246778 - Iteration 16 RMS(Cart)= 0.00036978 RMS(Int)= 0.33052045 - Iteration 17 RMS(Cart)= 0.00034284 RMS(Int)= 0.32858820 - Iteration 18 RMS(Cart)= 0.00031843 RMS(Int)= 0.32666785 - Iteration 19 RMS(Cart)= 0.00029624 RMS(Int)= 0.32475605 - Iteration 20 RMS(Cart)= 0.00027602 RMS(Int)= 0.32284913 - Iteration 21 RMS(Cart)= 0.00025746 RMS(Int)= 0.32094308 - Iteration 22 RMS(Cart)= 0.00024065 RMS(Int)= 0.31903283 - Iteration 23 RMS(Cart)= 0.00022509 RMS(Int)= 0.31711202 - Iteration 24 RMS(Cart)= 0.00021078 RMS(Int)= 0.31517257 - Iteration 25 RMS(Cart)= 0.00019790 RMS(Int)= 0.31320536 - Iteration 26 RMS(Cart)= 0.00018532 RMS(Int)= 0.31118634 - Iteration 27 RMS(Cart)= 0.00017454 RMS(Int)= 0.30907827 - Iteration 28 RMS(Cart)= 0.00016349 RMS(Int)= 0.30682636 - Iteration 29 RMS(Cart)= 0.00015397 RMS(Int)= 0.30424966 - Iteration 30 RMS(Cart)= 0.00014527 RMS(Int)= 0.30032193 - Iteration 31 RMS(Cart)= 0.00010640 RMS(Int)= 0.29799518 - Iteration 32 RMS(Cart)= 0.00012367 RMS(Int)= 0.29523379 - Iteration 33 RMS(Cart)= 0.00011476 RMS(Int)= 0.29280948 - Iteration 34 RMS(Cart)= 0.00010830 RMS(Int)= 0.29047542 - New curvilinear step failed, DQL= 4.92D+00 SP=-9.98D-01. - ITry= 2 IFail=1 DXMaxC= 5.62D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.05159768 RMS(Int)= 0.02553113 - Iteration 2 RMS(Cart)= 0.00113921 RMS(Int)= 0.36509780 - Iteration 3 RMS(Cart)= 0.10319218 RMS(Int)= 0.36281465 - Iteration 4 RMS(Cart)= 0.00377435 RMS(Int)= 0.35983049 - Iteration 5 RMS(Cart)= 0.00330226 RMS(Int)= 0.35689980 - Iteration 6 RMS(Cart)= 0.00288788 RMS(Int)= 0.35402911 - Iteration 7 RMS(Cart)= 0.00252981 RMS(Int)= 0.35121811 - Iteration 8 RMS(Cart)= 0.00222246 RMS(Int)= 0.34846250 - Iteration 9 RMS(Cart)= 0.00195304 RMS(Int)= 0.34576666 - Iteration 10 RMS(Cart)= 0.00171807 RMS(Int)= 0.34313286 - Iteration 11 RMS(Cart)= 0.00151499 RMS(Int)= 0.34055889 - Iteration 12 RMS(Cart)= 0.00134022 RMS(Int)= 0.33803959 - Iteration 13 RMS(Cart)= 0.00118723 RMS(Int)= 0.33557574 - Iteration 14 RMS(Cart)= 0.00105350 RMS(Int)= 0.33316731 - Iteration 15 RMS(Cart)= 0.00093734 RMS(Int)= 0.33081102 - Iteration 16 RMS(Cart)= 0.00083602 RMS(Int)= 0.32850434 - Iteration 17 RMS(Cart)= 0.00074750 RMS(Int)= 0.32624445 - Iteration 18 RMS(Cart)= 0.00067018 RMS(Int)= 0.32402752 - Iteration 19 RMS(Cart)= 0.00060165 RMS(Int)= 0.32185462 - Iteration 20 RMS(Cart)= 0.00054261 RMS(Int)= 0.31971531 - Iteration 21 RMS(Cart)= 0.00048949 RMS(Int)= 0.31761340 - Iteration 22 RMS(Cart)= 0.00044298 RMS(Int)= 0.31554298 - Iteration 23 RMS(Cart)= 0.00040182 RMS(Int)= 0.31350036 - Iteration 24 RMS(Cart)= 0.00036503 RMS(Int)= 0.31148514 - Iteration 25 RMS(Cart)= 0.00033242 RMS(Int)= 0.30949180 - Iteration 26 RMS(Cart)= 0.00030319 RMS(Int)= 0.30751876 - Iteration 27 RMS(Cart)= 0.00027699 RMS(Int)= 0.30556307 - Iteration 28 RMS(Cart)= 0.00025341 RMS(Int)= 0.30362052 - Iteration 29 RMS(Cart)= 0.00023221 RMS(Int)= 0.30169221 - Iteration 30 RMS(Cart)= 0.00021309 RMS(Int)= 0.29977470 - Iteration 31 RMS(Cart)= 0.00019553 RMS(Int)= 0.29786246 - Iteration 32 RMS(Cart)= 0.00017983 RMS(Int)= 0.29595485 - Iteration 33 RMS(Cart)= 0.00016537 RMS(Int)= 0.29404802 - Iteration 34 RMS(Cart)= 0.00015242 RMS(Int)= 0.29213779 - Iteration 35 RMS(Cart)= 0.00014027 RMS(Int)= 0.29022068 - Iteration 36 RMS(Cart)= 0.00012948 RMS(Int)= 0.28828882 - Iteration 37 RMS(Cart)= 0.00011945 RMS(Int)= 0.28633454 - Iteration 38 RMS(Cart)= 0.00011021 RMS(Int)= 0.28434625 - Iteration 39 RMS(Cart)= 0.00010173 RMS(Int)= 0.28230494 - Iteration 40 RMS(Cart)= 0.00009386 RMS(Int)= 0.28017642 - Iteration 41 RMS(Cart)= 0.00008672 RMS(Int)= 0.27789672 - Iteration 42 RMS(Cart)= 0.00007987 RMS(Int)= 0.27528321 - Iteration 43 RMS(Cart)= 0.00007356 RMS(Int)= 0.27144098 - Iteration 44 RMS(Cart)= 0.00005362 RMS(Int)= 0.26910255 - Iteration 45 RMS(Cart)= 0.00005614 RMS(Int)= 0.26660629 - Iteration 46 RMS(Cart)= 0.00020249 RMS(Int)= 0.26365262 - Iteration 47 RMS(Cart)= 0.00112264 RMS(Int)= 0.24293245 - Iteration 48 RMS(Cart)= 0.00002486 RMS(Int)= 0.21893183 - Iteration 49 RMS(Cart)= 0.00001490 RMS(Int)= 0.21535963 - Iteration 50 RMS(Cart)= 0.00038342 RMS(Int)= 0.21353730 - Iteration 51 RMS(Cart)= 0.00042246 RMS(Int)= 0.21163625 - Iteration 52 RMS(Cart)= 0.00050456 RMS(Int)= 0.20442521 - Iteration 53 RMS(Cart)= 0.00030488 RMS(Int)= 0.18719348 - Iteration 54 RMS(Cart)= 0.00075834 RMS(Int)= 0.16588925 - Iteration 55 RMS(Cart)= 0.00169633 RMS(Int)= 0.15304409 - Iteration 56 RMS(Cart)= 0.00150624 RMS(Int)= 0.13385612 - Iteration 57 RMS(Cart)= 0.00124458 RMS(Int)= 0.10926006 - Iteration 58 RMS(Cart)= 0.00029248 RMS(Int)= 0.08614510 - New curvilinear step failed, DQL= 2.61D-01 SP=-9.99D-01. - ITry= 3 IFail=1 DXMaxC= 5.07D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.04575862 RMS(Int)= 0.02485230 - Iteration 2 RMS(Cart)= 0.00115333 RMS(Int)= 0.36408788 - Iteration 3 RMS(Cart)= 0.10158771 RMS(Int)= 0.36232159 - Iteration 4 RMS(Cart)= 0.00058644 RMS(Int)= 0.35999951 - Iteration 5 RMS(Cart)= 0.00051707 RMS(Int)= 0.35781662 - Iteration 6 RMS(Cart)= 0.00046706 RMS(Int)= 0.35569552 - Iteration 7 RMS(Cart)= 0.00042453 RMS(Int)= 0.35362603 - Iteration 8 RMS(Cart)= 0.00038746 RMS(Int)= 0.35160061 - Iteration 9 RMS(Cart)= 0.00035602 RMS(Int)= 0.34960894 - Iteration 10 RMS(Cart)= 0.00032796 RMS(Int)= 0.34764643 - Iteration 11 RMS(Cart)= 0.00030311 RMS(Int)= 0.34570701 - Iteration 12 RMS(Cart)= 0.00028117 RMS(Int)= 0.34378380 - Iteration 13 RMS(Cart)= 0.00026165 RMS(Int)= 0.34187053 - Iteration 14 RMS(Cart)= 0.00024369 RMS(Int)= 0.33996340 - Iteration 15 RMS(Cart)= 0.00022751 RMS(Int)= 0.33805569 - Iteration 16 RMS(Cart)= 0.00021287 RMS(Int)= 0.33613939 - Iteration 17 RMS(Cart)= 0.00019952 RMS(Int)= 0.33420515 - Iteration 18 RMS(Cart)= 0.00018725 RMS(Int)= 0.33223958 - Iteration 19 RMS(Cart)= 0.00017591 RMS(Int)= 0.33021916 - Iteration 20 RMS(Cart)= 0.00016563 RMS(Int)= 0.32810975 - Iteration 21 RMS(Cart)= 0.00015588 RMS(Int)= 0.32582124 - Iteration 22 RMS(Cart)= 0.00014692 RMS(Int)= 0.32309831 - Iteration 23 RMS(Cart)= 0.00013837 RMS(Int)= 0.31836108 - Iteration 24 RMS(Cart)= 0.00011852 RMS(Int)= 0.31601702 - Iteration 25 RMS(Cart)= 0.00013452 RMS(Int)= 0.31275444 - Iteration 26 RMS(Cart)= 0.00011214 RMS(Int)= 0.30963475 - Iteration 27 RMS(Cart)= 0.00023705 RMS(Int)= 0.30603785 - Iteration 28 RMS(Cart)= 0.00034005 RMS(Int)= 0.28374807 - Iteration 29 RMS(Cart)= 0.00110481 RMS(Int)= 0.26265547 - Iteration 30 RMS(Cart)= 0.00018927 RMS(Int)= 0.23863653 - Iteration 31 RMS(Cart)= 0.00066242 RMS(Int)= 0.23290556 - Iteration 32 RMS(Cart)= 0.00043239 RMS(Int)= 0.21466076 - Iteration 33 RMS(Cart)= 0.00117774 RMS(Int)= 0.19760521 - New curvilinear step failed, DQL= 2.04D-01 SP=-9.98D-01. - ITry= 4 IFail=1 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03995799 RMS(Int)= 0.02431427 - Iteration 2 RMS(Cart)= 0.00112182 RMS(Int)= 0.36289010 - Iteration 3 RMS(Cart)= 0.08197952 RMS(Int)= 0.36197104 - Iteration 4 RMS(Cart)= 0.00207128 RMS(Int)= 0.35960108 - Iteration 5 RMS(Cart)= 0.00184647 RMS(Int)= 0.35728720 - Iteration 6 RMS(Cart)= 0.00165174 RMS(Int)= 0.35502407 - Iteration 7 RMS(Cart)= 0.00148126 RMS(Int)= 0.35280878 - Iteration 8 RMS(Cart)= 0.00133250 RMS(Int)= 0.35063684 - Iteration 9 RMS(Cart)= 0.00120088 RMS(Int)= 0.34850666 - Iteration 10 RMS(Cart)= 0.00108528 RMS(Int)= 0.34641431 - Iteration 11 RMS(Cart)= 0.00098330 RMS(Int)= 0.34435623 - Iteration 12 RMS(Cart)= 0.00089347 RMS(Int)= 0.34232804 - Iteration 13 RMS(Cart)= 0.00081317 RMS(Int)= 0.34032760 - Iteration 14 RMS(Cart)= 0.00074199 RMS(Int)= 0.33835081 - Iteration 15 RMS(Cart)= 0.00067847 RMS(Int)= 0.33639422 - Iteration 16 RMS(Cart)= 0.00062149 RMS(Int)= 0.33445464 - Iteration 17 RMS(Cart)= 0.00057065 RMS(Int)= 0.33252749 - Iteration 18 RMS(Cart)= 0.00052468 RMS(Int)= 0.33061016 - Iteration 19 RMS(Cart)= 0.00048264 RMS(Int)= 0.32869925 - Iteration 20 RMS(Cart)= 0.00044519 RMS(Int)= 0.32678966 - Iteration 21 RMS(Cart)= 0.00041070 RMS(Int)= 0.32487593 - Iteration 22 RMS(Cart)= 0.00037964 RMS(Int)= 0.32295182 - Iteration 23 RMS(Cart)= 0.00035112 RMS(Int)= 0.32100781 - Iteration 24 RMS(Cart)= 0.00032499 RMS(Int)= 0.31903010 - Iteration 25 RMS(Cart)= 0.00030141 RMS(Int)= 0.31699895 - Iteration 26 RMS(Cart)= 0.00027904 RMS(Int)= 0.31486912 - Iteration 27 RMS(Cart)= 0.00025904 RMS(Int)= 0.31256194 - Iteration 28 RMS(Cart)= 0.00024034 RMS(Int)= 0.30981780 - Iteration 29 RMS(Cart)= 0.00021362 RMS(Int)= 0.30623499 - Iteration 30 RMS(Cart)= 0.00020849 RMS(Int)= 0.07168469 - Iteration 31 RMS(Cart)= 0.00414252 RMS(Int)= 0.07148616 - Iteration 32 RMS(Cart)= 0.00092916 RMS(Int)= 0.05037374 - Iteration 33 RMS(Cart)= 0.00056088 RMS(Int)= 0.02679761 - Iteration 34 RMS(Cart)= 0.00054032 RMS(Int)= 0.00287669 - Iteration 35 RMS(Cart)= 0.00010105 RMS(Int)= 0.00072273 - Iteration 36 RMS(Cart)= 0.00001297 RMS(Int)= 0.00072273 - Iteration 37 RMS(Cart)= 0.00000005 RMS(Int)= 0.00072273 - ITry= 5 IFail=0 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84851 0.00069 0.00147 0.00670 0.00542 1.85393 - R2 1.83227 -0.00059 0.00181 -0.00031 0.00146 1.83373 - R3 3.92960 -0.00256 -0.00680 -0.07252 -0.05031 3.87929 - R4 3.56414 -0.00124 -0.01024 -0.13490 -0.09130 3.47284 - R5 4.93847 -0.00095 -0.00645 -0.03584 -0.02677 4.91170 - R6 4.95379 -0.00087 -0.00596 -0.00195 -0.00796 4.94582 - R7 1.83691 0.00024 -0.00024 0.00113 0.00054 1.83744 - R8 1.83555 -0.00016 0.00139 0.00092 0.00193 1.83748 - R9 3.85972 -0.00225 -0.00516 -0.03717 -0.02810 3.83162 - R10 4.47369 -0.00040 -0.00452 0.00701 -0.00031 4.47338 - R11 4.51479 -0.00100 -0.00500 -0.01734 -0.01593 4.49886 - R12 4.64102 -0.00092 -0.00802 -0.06018 -0.04369 4.59733 - R13 1.82989 0.00249 0.00085 0.00671 0.00497 1.83486 - R14 1.83673 -0.00134 0.00125 0.00230 0.00279 1.83953 - R15 6.52063 0.00115 -0.00406 0.02763 0.01251 6.53314 - R16 5.21699 0.00035 -0.00073 0.04696 0.02761 5.24460 - R17 1.83419 0.00044 0.00120 0.00417 0.00371 1.83790 - R18 1.82966 0.00307 -0.00247 -0.00236 -0.00368 1.82598 - R19 4.27738 -0.00232 -0.00788 -0.06279 -0.04560 4.23178 - R20 3.84579 -0.00157 -0.00377 -0.05708 -0.03788 3.80790 - R21 5.19297 -0.00045 -0.00735 -0.04568 -0.03491 5.15806 - R22 1.84382 0.00145 0.00045 0.00605 0.00411 1.84793 - R23 1.83109 0.00064 0.00015 0.00103 0.00077 1.83186 - R24 4.21387 -0.00140 -0.00400 -0.02920 -0.02165 4.19221 - R25 1.83481 0.00326 0.00227 0.00931 0.00778 1.84259 - R26 1.85075 -0.00156 0.00166 0.00740 0.00654 1.85729 - R27 4.45888 -0.00159 -0.01132 -0.12757 -0.08780 4.37108 - R28 1.83381 0.00110 0.00017 0.00130 0.00099 1.83480 - R29 1.83547 0.00164 0.00001 0.00102 0.00073 1.83620 - R30 3.66021 -0.00225 -0.00798 -0.09646 -0.06565 3.59456 - R31 4.54289 -0.00070 -0.00661 -0.02052 -0.01913 4.52376 - R32 1.84654 -0.00196 0.00083 -0.00063 0.00046 1.84700 - R33 1.83072 0.00079 0.00044 0.00231 0.00183 1.83255 - R34 1.83550 0.00244 0.00133 0.00938 0.00696 1.84246 - R35 1.83073 0.00162 0.00250 0.00832 0.00749 1.83822 - R36 5.90971 0.00197 -0.00535 0.01152 0.00150 5.91121 - R37 5.49258 0.00239 -0.00432 0.00826 0.00063 5.49321 - R38 1.84519 -0.00103 0.00182 0.00083 0.00252 1.84772 - R39 1.83505 -0.00043 0.00150 0.00192 0.00265 1.83770 - R40 1.85369 -0.00272 0.00003 -0.00114 -0.00065 1.85304 - R41 1.83647 -0.00219 -0.00092 -0.00407 -0.00336 1.83311 - R42 1.83049 0.00676 0.00279 0.01750 0.01329 1.84378 - R43 1.82313 0.00460 0.00221 0.01217 0.00952 1.83264 - A1 1.83488 0.00088 0.00284 0.02064 0.01425 1.84913 - A2 2.31763 0.00133 0.00511 0.03105 0.02423 2.34187 - A3 2.10782 -0.00223 -0.00835 -0.05071 -0.03825 2.06956 - A4 2.78324 0.00287 0.00355 0.02852 0.02190 2.80514 - A5 2.94439 -0.00034 -0.00458 -0.02979 -0.02179 2.92261 - A6 2.43025 0.00049 0.00266 0.02321 0.01687 2.44712 - A7 1.29992 0.00128 0.00298 0.02052 0.01497 1.31489 - A8 3.14159 0.00038 0.00000 -0.00467 -0.00275 3.13884 - A9 1.84167 -0.00164 -0.00298 -0.01602 -0.01246 1.82922 - A10 1.96796 0.00017 -0.00016 -0.01509 -0.00866 1.95930 - A11 2.48940 0.00021 0.00092 0.00313 0.00319 2.49259 - A12 2.97111 0.00038 0.00031 0.01267 0.00805 2.97917 - A13 2.34881 0.00050 0.00168 0.02547 0.01683 2.36565 - A14 0.84488 -0.00059 -0.00180 -0.02614 -0.01752 0.82737 - A15 1.81894 0.00095 -0.00179 -0.00707 -0.00586 1.81307 - A16 1.32776 0.00033 0.00184 0.01735 0.01221 1.33997 - A17 3.13649 -0.00128 -0.00005 -0.01028 -0.00635 3.13014 - A18 1.76209 -0.00069 -0.00190 -0.02014 -0.01391 1.74819 - A19 1.45310 -0.00065 -0.00147 -0.03609 -0.02338 1.42972 - A20 1.83051 0.00076 0.00014 0.01049 0.00657 1.83708 - A21 2.04933 -0.00014 0.00003 -0.02931 -0.01764 2.03170 - A22 2.13120 -0.00019 0.00021 -0.02782 -0.01646 2.11475 - A23 1.85823 0.00106 0.00127 0.03481 0.02211 1.88034 - A24 1.22978 0.00043 0.00130 0.00534 0.00463 1.23442 - A25 1.84101 -0.00006 0.00063 0.00396 0.00301 1.84402 - A26 1.93482 -0.00082 -0.00296 -0.03774 -0.02525 1.90958 - A27 1.56162 0.00028 0.00036 0.00347 0.00258 1.56420 - A28 2.53611 0.00086 0.00160 0.02129 0.01433 2.55044 - A29 2.06942 -0.00153 -0.00296 -0.02954 -0.02048 2.04894 - A30 2.41381 0.00154 0.00128 0.03318 0.02049 2.43430 - A31 1.79188 0.00006 0.00172 -0.00078 0.00164 1.79352 - A32 2.71533 -0.00162 -0.00441 -0.03225 -0.02389 2.69143 - A33 1.09980 -0.00109 -0.00505 -0.06252 -0.04222 1.05757 - A34 2.18249 -0.00042 -0.00250 -0.03048 -0.02044 2.16205 - A35 2.00224 0.00096 0.00110 0.01861 0.01175 2.01399 - A36 1.11415 0.00214 0.00507 0.05009 0.03488 1.14903 - A37 1.98017 0.00145 0.00355 0.01450 0.01163 1.99180 - A38 1.80922 0.00042 -0.00100 0.00272 0.00088 1.81010 - A39 2.02541 -0.00221 -0.00345 -0.06984 -0.04523 1.98018 - A40 1.06027 -0.00023 0.00035 -0.00595 -0.00311 1.05715 - A41 1.47542 -0.00052 -0.00248 -0.03567 -0.02398 1.45143 - A42 2.93079 0.00034 0.00166 -0.00584 -0.00194 2.92885 - A43 1.82819 -0.00036 0.00103 0.00501 0.00382 1.83201 - A44 1.93737 0.00055 -0.00040 0.01055 0.00589 1.94326 - A45 2.09303 0.00054 0.00007 0.00929 0.00548 2.09851 - A46 1.83672 -0.00081 -0.00076 -0.00487 -0.00369 1.83302 - A47 1.97673 -0.00012 0.00288 0.00811 0.01357 1.99030 - A48 1.79235 -0.00014 0.00257 -0.00231 0.00074 1.79310 - A49 1.86806 0.00101 -0.00141 0.01083 0.00399 1.87205 - A50 1.57970 0.00168 0.00155 0.02603 0.01784 1.59754 - A51 2.62241 -0.00085 -0.00064 -0.00676 -0.00464 2.61777 - A52 2.86562 -0.00138 -0.00376 -0.01225 -0.01139 2.85423 - A53 2.74359 0.00050 -0.00126 0.01953 0.01030 2.75389 - A54 1.81378 0.00077 0.00625 0.02307 0.02008 1.83385 - A55 1.79079 0.00385 0.00617 0.03424 0.02672 1.81751 - A56 2.85299 -0.00394 -0.00537 -0.03580 -0.02684 2.82615 - A57 1.84529 0.00182 0.00050 0.01291 0.00824 1.85353 - A58 2.86941 -0.00190 -0.00439 -0.02270 -0.01800 2.85141 - A59 2.58036 -0.00178 -0.00315 -0.01573 -0.01270 2.56766 - A60 1.85594 -0.00066 0.00104 0.00229 0.00241 1.85835 - A61 1.66559 0.00014 0.00056 0.01104 0.00728 1.67286 - A62 2.81078 -0.00208 -0.00306 -0.04252 -0.02863 2.78215 - A63 1.67303 0.00073 0.00105 0.02206 0.01448 1.68752 - A64 2.67059 -0.00178 -0.00140 -0.01958 -0.01298 2.65761 - A65 1.15604 -0.00218 -0.00397 -0.05489 -0.03712 1.11892 - A66 3.80963 -0.00147 -0.00314 -0.03111 -0.02111 3.78852 - A67 3.14440 0.00005 -0.00207 0.00918 -0.00360 3.14079 - A68 3.13645 -0.00010 -0.00392 -0.01893 -0.01532 3.12113 - A69 3.12305 -0.00033 -0.00365 -0.05195 -0.03464 3.08841 - D1 3.06239 -0.00122 -0.00785 -0.05114 -0.03831 3.02408 - D2 0.15595 -0.00080 -0.00457 -0.04847 -0.03361 0.12234 - D3 1.12380 0.00028 0.00255 0.02980 0.02028 1.14408 - D4 3.07317 0.00000 0.00307 0.03913 0.02655 3.09972 - D5 -2.21812 0.00043 0.00169 0.03951 0.02537 -2.19276 - D6 -0.26875 0.00016 0.00222 0.04883 0.03163 -0.23711 - D7 -0.14148 -0.00066 -0.03104 0.04847 -0.00192 -0.14340 - D8 3.11669 -0.00023 -0.01975 0.02948 -0.00222 3.11447 - D9 -3.01823 -0.00060 -0.02886 0.04178 -0.00363 -3.02186 - D10 0.23994 -0.00017 -0.01757 0.02279 -0.00393 0.23600 - D11 -2.89422 -0.00020 -0.00596 -0.05652 -0.03984 -2.93406 - D12 2.75659 -0.00073 -0.00867 -0.09556 -0.06584 2.69075 - D13 -1.55406 -0.00026 -0.00645 -0.08158 -0.05550 -1.60956 - D14 0.48223 -0.00084 -0.00829 -0.05715 -0.04246 0.43977 - D15 -1.00010 0.00024 0.00905 0.06055 0.04551 -0.95459 - D16 2.41364 0.00024 0.20662 -0.02865 0.18945 2.60310 - D17 0.24003 0.00027 0.00359 -0.00644 0.00073 0.24076 - D18 -1.75928 -0.00081 -0.00739 -0.08375 -0.05725 -1.81652 - D19 1.38232 -0.00070 -0.00739 -0.08505 -0.05840 1.32392 - D20 1.41383 0.00001 -0.19914 0.09178 -0.14404 1.26979 - D21 -3.06579 0.00023 -0.19939 0.11379 -0.13112 3.08628 - D22 -1.45561 -0.00002 -0.00156 0.00293 0.00019 -1.45542 - D23 0.34796 0.00020 -0.00182 0.02494 0.01312 0.36107 - D24 1.69113 0.00009 0.00236 0.02186 0.01551 1.70664 - D25 -2.78849 0.00031 0.00210 0.04387 0.02844 -2.76006 - D26 -1.51014 -0.00028 0.00061 -0.00741 -0.00263 -1.51276 - D27 1.67211 -0.00001 0.26025 -0.10323 0.19775 1.86986 - D28 2.13018 0.00056 -0.00183 0.00920 0.00351 2.13369 - D29 -0.93560 -0.00031 -0.00184 0.00343 -0.00000 -0.93561 - D30 1.70358 0.00044 -0.00154 0.00760 0.00334 1.70692 - D31 -2.89158 -0.00035 -0.00185 -0.01411 -0.01021 -2.90179 - D32 -0.25239 0.00040 -0.00155 -0.00994 -0.00687 -0.25926 - D33 1.41187 0.00006 0.00863 0.06689 0.04886 1.46072 - D34 -1.89410 0.00073 0.00899 0.09425 0.06573 -1.82838 - D35 -1.95229 0.00045 0.00867 0.07947 0.05669 -1.89560 - D36 1.02493 0.00112 0.00903 0.10683 0.07356 1.09849 - D37 3.03978 -0.00001 0.00055 0.00215 0.00183 3.04161 - D38 -0.10195 -0.00004 0.00048 0.00192 0.00158 -0.10036 - D39 1.71571 0.00031 0.00950 0.03711 0.03201 1.74773 - D40 -1.39941 0.00021 0.02207 0.02630 0.03809 -1.36132 - D41 -2.13912 0.00022 -0.00006 0.03878 0.02311 -2.11601 - D42 0.33185 0.00005 -0.00164 -0.00113 -0.00224 0.32961 - D43 2.25667 0.00002 0.00104 0.02922 0.01876 2.27544 - D44 -0.52605 -0.00049 0.00639 -0.06066 -0.03003 -0.55608 - D45 0.97604 0.00033 -0.01261 0.04964 0.01710 0.99313 - D46 -2.83618 0.00016 -0.01419 0.00973 -0.00826 -2.84444 - D47 -0.91136 0.00013 -0.01152 0.04008 0.01275 -0.89861 - D48 2.58911 -0.00038 -0.00616 -0.04981 -0.03605 2.55306 - D49 0.41726 0.00017 -0.00218 -0.00250 -0.00358 0.41369 - D50 2.35018 -0.00054 -0.00225 -0.05035 -0.03236 2.31783 - D51 -1.88980 0.00113 -0.00113 -0.02894 -0.01855 -1.90835 - D52 0.31118 -0.00052 -0.00301 -0.02489 -0.01806 0.29312 - D53 -1.99293 -0.00010 -0.00199 0.02284 0.01177 -1.98116 - D54 -2.24102 0.00030 0.00330 0.05655 0.03705 -2.20397 - D55 -0.06012 0.00000 -0.00129 -0.00520 -0.00423 -0.06435 - D56 -0.30820 0.00040 0.00401 0.02851 0.02104 -0.28716 - D57 -2.03038 0.00023 0.00044 -0.00272 -0.00093 -2.03131 - D58 2.11967 0.00003 0.00321 0.03411 0.02342 2.14309 - D59 0.55337 -0.00054 0.00268 0.01867 0.01259 0.56596 - D60 2.34191 0.00017 0.00187 0.01570 0.01104 2.35295 - D61 2.78317 -0.00078 -0.00103 -0.02983 -0.01968 2.76349 - D62 -1.71148 -0.00007 -0.00183 -0.03280 -0.02123 -1.73271 - D63 2.73544 0.00074 0.00602 0.05852 0.04074 2.77618 - D64 -0.29435 0.00009 0.00566 0.03580 0.02701 -0.26734 - D65 -0.87655 -0.00099 -0.00755 -0.09203 -0.06344 -0.93999 - D66 -2.94232 0.00008 -0.00308 -0.03533 -0.02488 -2.96719 - D67 2.11720 -0.00051 -0.00753 -0.06983 -0.04980 2.06741 - D68 0.05144 0.00056 -0.00305 -0.01313 -0.01124 0.04020 - D69 -1.22561 0.00044 0.00993 0.08955 0.06309 -1.16251 - D70 -0.94641 0.00125 0.01033 0.08943 0.06348 -0.88293 - D71 1.82873 -0.00004 0.01077 0.08825 0.06384 1.89257 - D72 0.05381 -0.00048 0.00358 0.01417 0.01188 0.06569 - D73 0.33300 0.00034 0.00398 0.01405 0.01227 0.34527 - D74 3.10815 -0.00095 0.00442 0.01286 0.01263 3.12077 - D75 0.52526 0.00122 0.00505 0.06207 0.04249 0.56776 - D76 -0.12832 -0.00024 0.00047 -0.00013 0.00038 -0.12794 - D77 -1.43579 0.00026 0.00402 0.04924 0.03372 -1.40207 - D78 2.84289 -0.00008 0.00303 -0.01438 -0.00569 2.83720 - D79 -0.84645 0.00053 0.00629 -0.00955 0.00054 -0.84591 - D80 -2.35580 0.00049 -0.00212 0.07695 0.04407 -2.31172 - D81 -3.14102 -0.00005 0.00475 0.02478 0.01960 -3.12142 - D82 1.63937 -0.00003 0.00130 0.01397 0.00846 1.64783 - D83 0.83562 -0.00097 -0.01017 -0.07755 -0.05653 0.77909 - D84 -2.34484 0.00031 0.00677 0.01529 0.01580 -2.32904 - D85 -0.38685 -0.00233 -0.02588 -0.11044 -0.09221 -0.47906 - D86 2.17745 0.00011 -0.01925 -0.02346 -0.03319 2.14426 - D87 0.27807 -0.00047 -0.00626 0.00749 -0.00194 0.27613 - D88 -2.90903 0.00045 0.00070 -0.02391 -0.01373 -2.92276 - D89 -2.17977 -0.00122 -0.00130 -0.05957 -0.03696 -2.21673 - D90 2.53027 -0.00016 -0.00344 -0.00613 -0.00708 2.52319 - D91 -3.11984 -0.00023 -0.00330 -0.02341 -0.01738 -3.13722 - D92 2.25989 0.00002 0.00186 0.02434 0.01645 2.27635 - Item Value Threshold Converged? - Maximum Force 0.006757 0.000450 NO - RMS Force 0.001254 0.000300 NO - Maximum Displacement 0.400982 0.001800 NO - RMS Displacement 0.111229 0.001200 NO - Predicted change in Energy=-2.840306D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:04:14 2024, MaxMem= 13421772800 cpu: 20.4 elap: 1.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.980498 3.394705 -0.093761 - 2 1 0 -0.121245 3.516688 -0.551232 - 3 1 0 -1.214352 2.460191 -0.210422 - 4 8 0 -1.380938 -0.133610 -0.201908 - 5 1 0 -0.483524 0.054319 -0.525580 - 6 1 0 -1.445923 -1.103784 -0.198899 - 7 8 0 0.964932 1.030441 -2.214494 - 8 1 0 1.835433 1.034106 -1.784393 - 9 1 0 0.842461 0.103676 -2.485944 - 10 8 0 1.461054 -4.664716 2.106205 - 11 1 0 2.190027 -4.315364 2.646991 - 12 1 0 0.789476 -4.951071 2.739181 - 13 8 0 -2.566325 -3.618492 -0.968497 - 14 1 0 -1.692553 -3.443037 -0.566014 - 15 1 0 -3.049026 -4.155715 -0.321904 - 16 8 0 0.138042 -2.950142 -0.175750 - 17 1 0 0.493550 -3.225463 0.689438 - 18 1 0 0.507289 -3.625402 -0.787020 - 19 8 0 1.363981 4.330562 -1.264692 - 20 1 0 2.142688 3.753646 -1.323839 - 21 1 0 1.110509 4.505249 -2.186315 - 22 8 0 -3.880597 1.166366 0.841279 - 23 1 0 -3.074316 0.751718 0.476216 - 24 1 0 -4.480646 1.257973 0.085005 - 25 8 0 -1.174180 7.302963 0.422710 - 26 1 0 -0.280394 6.920007 0.494101 - 27 1 0 -0.992254 8.231497 0.196981 - 28 8 0 -3.215487 5.021636 1.065726 - 29 1 0 -2.401765 4.677552 0.646803 - 30 1 0 -3.597519 4.262067 1.537749 - 31 8 0 1.735435 6.887453 -0.048724 - 32 1 0 1.791629 5.987655 -0.434413 - 33 1 0 2.649821 7.190271 0.066081 - 34 8 0 1.660268 -5.357693 -0.752700 - 35 1 0 1.770517 -5.284496 0.213969 - 36 1 0 2.546968 -5.493775 -1.121135 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981058 0.000000 - 3 H 0.970368 1.557954 0.000000 - 4 O 3.552612 3.877309 2.599159 0.000000 - 5 H 3.404648 3.481365 2.534099 0.972334 0.000000 - 6 H 4.523724 4.819510 3.571509 0.972353 1.540823 - 7 O 3.724507 3.182396 3.287821 3.302820 2.429664 - 8 H 4.044767 3.393006 3.716490 3.769995 2.814632 - 9 H 4.458317 4.039863 3.868029 3.196346 2.367213 - 10 O 8.703752 8.746486 7.955430 5.825395 5.742558 - 11 H 8.775484 8.769929 8.103256 6.193149 6.025547 - 12 H 8.989458 9.130125 8.224494 6.047201 6.110084 - 13 O 7.243269 7.554027 6.273189 3.759948 4.245442 - 14 H 6.890919 7.134914 5.933231 3.343948 3.700661 - 15 H 7.831966 8.215245 6.866488 4.355944 4.934336 - 16 O 6.443209 6.482909 5.576906 3.200131 3.087963 - 17 H 6.827360 6.882866 6.004444 3.723944 3.631517 - 18 H 7.209440 7.173570 6.350666 4.012527 3.819740 - 19 O 2.782712 1.837746 3.355231 5.347234 4.716547 - 20 H 3.375830 2.403844 3.765959 5.365205 4.606433 - 21 H 3.159810 2.273316 3.673064 5.627094 5.010963 - 22 O 3.774965 4.647131 3.144665 3.004409 3.826886 - 23 H 3.419698 4.173888 2.617216 2.027607 2.863943 - 24 H 4.104706 4.950855 3.493033 3.409840 4.218836 - 25 O 3.946991 4.048841 4.884149 7.465622 7.342963 - 26 H 3.641907 3.563795 4.610704 7.172806 6.943968 - 27 H 4.845537 4.852618 5.789929 8.383627 8.224788 - 28 O 2.997747 3.801809 3.492004 5.616851 5.888133 - 29 H 2.052834 2.825538 2.657343 4.990959 5.140857 - 30 H 3.203582 4.123579 3.461551 5.221265 5.626671 - 31 O 4.424660 3.880958 5.322409 7.683135 7.200201 - 32 H 3.811053 3.127045 4.639946 6.898487 6.355243 - 33 H 5.254626 4.642747 6.114078 8.364094 7.815992 - 34 O 9.165823 9.053674 8.347264 6.069872 5.825573 - 35 H 9.109957 9.034663 8.310820 6.052789 5.842138 - 36 H 9.617879 9.414489 8.845480 6.708562 6.349797 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.798652 0.000000 - 8 H 4.225123 0.970965 0.000000 - 9 H 3.453294 0.973436 1.530969 0.000000 - 10 O 5.142398 7.165848 6.910389 6.648914 0.000000 - 11 H 5.624364 7.328883 6.955554 6.905858 0.972573 - 12 H 5.332067 7.768408 7.574899 7.270159 0.966270 - 13 O 2.858555 5.969494 6.456611 5.270389 5.173795 - 14 H 2.380694 5.458179 5.828889 4.763571 4.310278 - 15 H 3.449543 6.825684 7.275373 6.161912 5.147389 - 16 O 2.432801 4.548106 4.619860 3.893458 3.146020 - 17 H 3.008691 5.173755 5.105332 4.613888 2.239362 - 18 H 3.243375 4.891216 4.946689 4.111534 3.218787 - 19 O 6.209959 3.457190 3.370309 4.430576 9.606633 - 20 H 6.143146 3.097777 2.775322 4.045164 9.115846 - 21 H 6.476605 3.477970 3.568738 4.419894 10.130985 - 22 O 3.487577 5.730216 6.291633 5.874266 8.008420 - 23 H 2.559362 4.861392 5.412554 4.953332 7.250117 - 24 H 3.855910 5.915554 6.590722 6.023093 8.629443 - 25 O 8.434076 7.132684 7.295728 8.022271 12.369477 - 26 H 8.137564 6.601084 6.656733 7.523552 11.825284 - 27 H 9.354679 7.842257 7.982737 8.753613 13.265601 - 28 O 6.500108 6.645704 7.038137 7.298468 10.806389 - 29 H 5.920531 5.729143 6.094199 6.423352 10.214166 - 30 H 6.036362 6.733400 7.139560 7.293541 10.276174 - 31 O 8.602527 6.291965 6.106081 7.263406 11.754642 - 32 H 7.799085 5.331612 5.134396 6.303246 10.956141 - 33 H 9.254009 6.781105 6.479649 7.745916 12.087845 - 34 O 5.296306 6.590037 6.476894 5.787875 2.948430 - 35 H 5.290964 6.813577 6.627398 6.097805 2.015056 - 36 H 6.005474 6.801740 6.599956 6.008287 3.504606 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.540833 0.000000 - 13 O 6.015004 5.175330 0.000000 - 14 H 5.114567 4.399881 0.977882 0.000000 - 15 H 6.023911 4.973623 0.969377 1.551617 0.000000 - 16 O 3.747311 3.595123 2.896332 1.935544 3.410596 - 17 H 2.810326 2.695690 3.502293 2.530326 3.799740 - 18 H 3.885884 3.777714 3.078974 2.218425 3.625595 - 19 O 9.525527 10.124711 8.872570 8.382088 9.611471 - 20 H 8.993256 9.701104 8.754969 8.189971 9.513977 - 21 H 10.115800 10.667032 8.999853 8.582411 9.787239 - 22 O 8.376302 7.926831 5.281806 5.292883 5.510812 - 23 H 7.622394 7.250635 4.630765 4.537784 4.971974 - 24 H 9.062214 8.565691 5.343632 5.504251 5.614545 - 25 O 12.298408 12.624712 11.097374 10.803833 11.634896 - 26 H 11.703482 12.128789 10.882309 10.512409 11.445646 - 27 H 13.173959 13.543170 12.010757 11.720381 12.567520 - 28 O 10.904107 10.876354 8.900072 8.754004 9.283156 - 29 H 10.293583 10.357241 8.453438 8.241230 8.909766 - 30 H 10.406653 10.274778 8.333537 8.211171 8.638182 - 31 O 11.531550 12.199095 11.389732 10.896684 12.038158 - 32 H 10.761319 11.433799 10.561963 10.054591 11.239775 - 33 H 11.800515 12.570543 12.046074 11.503174 12.702708 - 34 O 3.595135 3.621720 4.575530 3.865510 4.879322 - 35 H 2.652321 2.729526 4.793954 3.999025 4.978885 - 36 H 3.964194 4.276137 5.448463 4.742070 5.808987 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.975058 0.000000 - 18 H 0.982838 1.529728 0.000000 - 19 O 7.463067 7.853012 8.016200 0.000000 - 20 H 7.090662 7.448551 7.577140 0.970936 0.000000 - 21 H 7.782732 8.271306 8.272206 0.971674 1.540832 - 22 O 5.842042 6.200354 6.698205 6.477101 6.903746 - 23 H 4.944499 5.347252 5.795071 5.961323 6.282429 - 24 H 6.253679 6.723776 7.034719 6.739595 7.216771 - 25 O 10.354045 10.663031 11.122947 4.257317 5.162335 - 26 H 9.901699 10.176823 10.652107 3.535894 4.382018 - 27 H 11.244801 11.563394 11.991787 4.785982 5.673791 - 28 O 8.737086 9.050591 9.594946 5.184588 6.002322 - 29 H 8.081394 8.416788 8.913893 4.237340 5.038758 - 30 H 8.300991 8.574356 9.190547 5.698670 6.434062 - 31 O 9.967251 10.215588 10.610068 2.855565 3.407715 - 32 H 9.093156 9.371745 9.704882 1.902158 2.430045 - 33 H 10.449665 10.654840 11.058798 3.406212 3.741585 - 34 O 2.906259 2.826197 2.081194 9.706297 9.141959 - 35 H 2.875076 2.469075 2.313075 9.736583 9.175586 - 36 H 3.628601 3.555269 2.786170 9.896346 9.258473 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.724998 0.000000 - 23 H 6.220196 0.977391 0.000000 - 24 H 6.853080 0.969742 1.545025 0.000000 - 25 O 4.455785 6.719949 6.821452 6.898454 0.000000 - 26 H 3.866562 6.796056 6.771567 7.061736 0.974990 - 27 H 4.897615 7.659877 7.769174 7.798170 0.972741 - 28 O 5.436605 3.918654 4.312731 4.089938 3.128076 - 29 H 4.515785 3.814864 3.986678 4.041149 2.906883 - 30 H 6.007771 3.185681 3.704476 3.451805 4.045113 - 31 O 3.261093 8.066149 7.813867 8.387407 2.976703 - 32 H 2.393870 7.552904 7.205672 7.872809 3.355698 - 33 H 3.827808 8.918224 8.624902 9.275564 3.842248 - 34 O 9.981738 8.706624 7.826328 9.065296 13.027198 - 35 H 10.101291 8.598967 7.744486 9.049727 12.928996 - 36 H 10.157682 9.461614 8.553160 9.819788 13.415920 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.521522 0.000000 - 28 O 3.541941 4.000087 0.000000 - 29 H 3.090654 3.849622 0.977770 0.000000 - 30 H 4.376890 4.933705 0.972470 1.547979 0.000000 - 31 O 2.087890 3.050756 5.406931 4.741714 6.152231 - 32 H 2.454526 3.630907 5.315526 4.524373 5.992494 - 33 H 2.973618 3.790250 6.332781 5.671818 7.054746 - 34 O 12.492502 13.878179 11.610776 10.916265 11.199564 - 35 H 12.378797 13.795480 11.480509 10.809148 11.032002 - 36 H 12.833743 14.235400 12.188606 11.448644 11.832194 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980586 0.000000 - 33 H 0.970042 1.559896 0.000000 - 34 O 12.265595 11.350572 12.613525 0.000000 - 35 H 12.174834 11.290804 12.506593 0.975685 0.000000 - 36 H 12.454054 11.526724 12.739902 0.969794 1.558581 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.22D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.443797 -0.362376 0.056125 - 2 1 0 2.500989 0.584000 0.308269 - 3 1 0 1.530809 -0.633224 0.242426 - 4 8 0 -1.042272 -0.990300 0.328317 - 5 1 0 -0.922940 -0.031814 0.440107 - 6 1 0 -2.004488 -1.126421 0.361208 - 7 8 0 -0.053922 1.825948 1.742717 - 8 1 0 -0.119859 2.576151 1.129839 - 9 1 0 -0.967072 1.698508 2.054955 - 10 8 0 -5.791257 0.918481 -2.453576 - 11 1 0 -5.502113 1.532167 -3.150486 - 12 1 0 -6.027729 0.103044 -2.914900 - 13 8 0 -4.420978 -2.230759 1.415891 - 14 1 0 -4.315765 -1.458406 0.825421 - 15 1 0 -4.922273 -2.884366 0.904821 - 16 8 0 -3.968215 0.270241 0.027098 - 17 1 0 -4.274464 0.401947 -0.889200 - 18 1 0 -4.667110 0.715347 0.555680 - 19 8 0 3.200676 2.247487 0.655490 - 20 1 0 2.565400 2.974517 0.552691 - 21 1 0 3.398954 2.220057 1.606323 - 22 8 0 0.442575 -3.555840 -0.161286 - 23 1 0 -0.031581 -2.721577 0.024389 - 24 1 0 0.584101 -3.963230 0.707278 - 25 8 0 6.352758 -0.374773 -0.490322 - 26 1 0 5.901300 0.449389 -0.750221 - 27 1 0 7.265469 -0.078346 -0.331212 - 28 8 0 4.233521 -2.672309 -0.612894 - 29 1 0 3.829400 -1.813523 -0.377931 - 30 1 0 3.503590 -3.205646 -0.971295 - 31 8 0 5.715141 2.527364 -0.668663 - 32 1 0 4.815574 2.601094 -0.285398 - 33 1 0 5.945576 3.412948 -0.990567 - 34 8 0 -6.483744 1.699149 0.304005 - 35 1 0 -6.424000 1.595793 -0.664349 - 36 1 0 -6.686396 2.633080 0.468947 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4785829 0.1205762 0.1059439 - Leave Link 202 at Mon Mar 18 18:04:14 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 769.2819878594 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3572 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.34D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 188 - GePol: Fraction of low-weight points (<1% of avg) = 5.26% - GePol: Cavity surface area = 454.555 Ang**2 - GePol: Cavity volume = 390.316 Ang**3 - Leave Link 301 at Mon Mar 18 18:04:14 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.70D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:04:14 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:04:14 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999639 0.026837 -0.000594 0.001121 Ang= 3.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.430102067930 - Leave Link 401 at Mon Mar 18 18:04:15 2024, MaxMem= 13421772800 cpu: 23.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 38277552. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1252. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2729 511. - Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 2174. - Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1793 224. - E= -917.204287501366 - DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.204287501366 IErMin= 1 ErrMin= 2.50D-03 - ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 5.03D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.560 Goal= None Shift= 0.000 - GapD= 0.560 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.95D-04 MaxDP=1.45D-02 OVMax= 1.79D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.95D-04 CP: 1.00D+00 - E= -917.212146835787 Delta-E= -0.007859334421 Rises=F Damp=F - DIIS: error= 4.23D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.212146835787 IErMin= 2 ErrMin= 4.23D-04 - ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 5.03D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 - Coeff-Com: -0.339D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.337D-01 0.103D+01 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=7.26D-05 MaxDP=2.64D-03 DE=-7.86D-03 OVMax= 3.72D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.46D-05 CP: 1.00D+00 1.08D+00 - E= -917.212149106587 Delta-E= -0.000002270800 Rises=F Damp=F - DIIS: error= 6.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.212149106587 IErMin= 2 ErrMin= 4.23D-04 - ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.00D-04 - IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 - Coeff-Com: -0.407D-01 0.614D+00 0.427D+00 - Coeff-En: 0.000D+00 0.494D+00 0.506D+00 - Coeff: -0.112D-01 0.527D+00 0.484D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=3.41D-05 MaxDP=2.26D-03 DE=-2.27D-06 OVMax= 2.48D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.42D-05 CP: 1.00D+00 1.09D+00 6.41D-01 - E= -917.212267355683 Delta-E= -0.000118249097 Rises=F Damp=F - DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.212267355683 IErMin= 4 ErrMin= 1.83D-04 - ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.00D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 - Coeff-Com: -0.128D-01 0.116D+00 0.245D+00 0.652D+00 - Coeff-En: 0.000D+00 0.000D+00 0.167D-01 0.983D+00 - Coeff: -0.128D-01 0.116D+00 0.244D+00 0.652D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=8.04D-06 MaxDP=4.91D-04 DE=-1.18D-04 OVMax= 5.53D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.44D-06 CP: 1.00D+00 1.09D+00 7.33D-01 8.39D-01 - E= -917.212276417522 Delta-E= -0.000009061839 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.212276417522 IErMin= 5 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 1.26D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.187D-02 0.778D-02 0.518D-01 0.189D+00 0.754D+00 - Coeff: -0.187D-02 0.778D-02 0.518D-01 0.189D+00 0.754D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.30D-06 MaxDP=5.75D-05 DE=-9.06D-06 OVMax= 6.71D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.05D-06 CP: 1.00D+00 1.09D+00 7.39D-01 8.60D-01 9.03D-01 - E= -917.212276445048 Delta-E= -0.000000027526 Rises=F Damp=F - DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.212276445048 IErMin= 6 ErrMin= 1.32D-05 - ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 9.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.484D-03-0.935D-02 0.151D-03 0.294D-01 0.478D+00 0.502D+00 - Coeff: 0.484D-03-0.935D-02 0.151D-03 0.294D-01 0.478D+00 0.502D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=5.55D-07 MaxDP=2.73D-05 DE=-2.75D-08 OVMax= 3.06D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.47D-07 CP: 1.00D+00 1.09D+00 7.41D-01 8.65D-01 9.47D-01 - CP: 5.50D-01 - E= -917.212276492800 Delta-E= -0.000000047752 Rises=F Damp=F - DIIS: error= 3.51D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.212276492800 IErMin= 7 ErrMin= 3.51D-07 - ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 6.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.130D-03-0.218D-02-0.777D-03 0.358D-02 0.895D-01 0.101D+00 - Coeff-Com: 0.809D+00 - Coeff: 0.130D-03-0.218D-02-0.777D-03 0.358D-02 0.895D-01 0.101D+00 - Coeff: 0.809D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=3.92D-08 MaxDP=1.34D-06 DE=-4.78D-08 OVMax= 2.04D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.38D-08 CP: 1.00D+00 1.09D+00 7.41D-01 8.65D-01 9.51D-01 - CP: 5.58D-01 1.01D+00 - E= -917.212276492848 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.212276492848 IErMin= 8 ErrMin= 2.41D-07 - ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 7.52D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.434D-04-0.668D-03-0.411D-03 0.396D-03 0.222D-01 0.266D-01 - Coeff-Com: 0.427D+00 0.525D+00 - Coeff: 0.434D-04-0.668D-03-0.411D-03 0.396D-03 0.222D-01 0.266D-01 - Coeff: 0.427D+00 0.525D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.61D-08 MaxDP=8.38D-07 DE=-4.80D-11 OVMax= 1.00D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.18D-08 CP: 1.00D+00 1.09D+00 7.41D-01 8.65D-01 9.51D-01 - CP: 5.58D-01 1.05D+00 7.19D-01 - E= -917.212276492865 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 6.87D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.212276492865 IErMin= 9 ErrMin= 6.87D-08 - ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 3.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.529D-05 0.116D-03-0.425D-04-0.526D-03-0.750D-02-0.791D-02 - Coeff-Com: 0.444D-01 0.251D+00 0.721D+00 - Coeff: -0.529D-05 0.116D-03-0.425D-04-0.526D-03-0.750D-02-0.791D-02 - Coeff: 0.444D-01 0.251D+00 0.721D+00 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=4.57D-09 MaxDP=2.49D-07 DE=-1.71D-11 OVMax= 3.09D-07 - - Error on total polarization charges = 0.01858 - SCF Done: E(RB3LYP) = -917.212276493 A.U. after 9 cycles - NFock= 9 Conv=0.46D-08 -V/T= 2.0095 - KE= 9.085777885861D+02 PE=-3.702484434456D+03 EE= 1.107412381517D+03 - Leave Link 502 at Mon Mar 18 18:04:29 2024, MaxMem= 13421772800 cpu: 355.9 elap: 14.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 270 - Leave Link 701 at Mon Mar 18 18:04:31 2024, MaxMem= 13421772800 cpu: 39.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:04:31 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:04:33 2024, MaxMem= 13421772800 cpu: 50.3 elap: 1.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.57640434D+00 6.43370284D+00-1.20302654D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001147809 -0.001456733 0.000952964 - 2 1 -0.001372346 0.002691754 0.001440829 - 3 1 -0.001214812 0.000340350 0.000061134 - 4 8 -0.002221295 0.001274962 0.001339198 - 5 1 -0.000086946 0.001476165 -0.001461427 - 6 1 0.001606260 -0.000290270 -0.000123853 - 7 8 -0.001220800 -0.005383463 0.004232651 - 8 1 0.000351175 0.000034648 -0.000184259 - 9 1 0.000487313 0.002639165 -0.002745858 - 10 8 0.003763688 0.004590418 -0.005368845 - 11 1 -0.001010367 -0.000524611 -0.001102370 - 12 1 -0.003387624 -0.002501206 0.002649390 - 13 8 -0.001398667 0.001048410 -0.000265463 - 14 1 0.002724123 -0.000596444 0.001083108 - 15 1 -0.000050485 0.000051745 0.000244212 - 16 8 -0.002206325 -0.003290601 -0.004554010 - 17 1 -0.000451279 -0.000480351 0.001890474 - 18 1 0.002120324 0.002088834 0.003499447 - 19 8 0.002809218 0.000368189 -0.000765613 - 20 1 0.000290289 -0.000018052 -0.000040892 - 21 1 -0.000151381 0.000542676 -0.000837855 - 22 8 0.001634276 -0.000568374 -0.000495220 - 23 1 0.000570718 -0.000405749 -0.000081502 - 24 1 0.000156301 0.000182358 -0.000017051 - 25 8 0.003138833 0.003751652 -0.000556824 - 26 1 0.001557004 0.001326051 -0.001039670 - 27 1 -0.001344784 -0.002177080 0.000131419 - 28 8 -0.002583843 -0.002576314 0.002356190 - 29 1 -0.000156601 -0.001637333 0.000337173 - 30 1 0.002056265 0.000101424 -0.002727962 - 31 8 -0.000345897 -0.001590587 0.000116095 - 32 1 -0.001112628 0.000402918 -0.000804972 - 33 1 -0.000705569 0.000032104 0.000878511 - 34 8 -0.002484633 0.001918777 -0.001387082 - 35 1 0.001389743 -0.001658016 0.002635824 - 36 1 -0.000001439 0.000292584 0.000712109 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005383463 RMS 0.001860233 - Leave Link 716 at Mon Mar 18 18:04:33 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004431876 RMS 0.000967918 - Search for a local minimum. - Step number 21 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .96792D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 20 21 - DE= -2.83D-03 DEPred=-2.84D-03 R= 9.97D-01 - TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 4.2426D+00 1.5464D+00 - Trust test= 9.97D-01 RLast= 5.15D-01 DXMaxT set to 2.52D+00 - ITU= 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 - ITU= 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00023 0.00049 0.00283 0.00357 - Eigenvalues --- 0.00390 0.00409 0.00462 0.00566 0.00677 - Eigenvalues --- 0.00709 0.00729 0.00751 0.00821 0.00861 - Eigenvalues --- 0.00898 0.01000 0.01101 0.01228 0.01276 - Eigenvalues --- 0.01325 0.01404 0.01425 0.01434 0.01449 - Eigenvalues --- 0.01552 0.01750 0.01940 0.02393 0.02545 - Eigenvalues --- 0.03131 0.03437 0.04140 0.04646 0.04824 - Eigenvalues --- 0.04922 0.05174 0.05543 0.05788 0.05945 - Eigenvalues --- 0.06480 0.06659 0.06969 0.07143 0.07612 - Eigenvalues --- 0.07895 0.08226 0.09083 0.09499 0.09689 - Eigenvalues --- 0.10091 0.10435 0.10799 0.11016 0.11476 - Eigenvalues --- 0.12642 0.13167 0.13635 0.13872 0.14509 - Eigenvalues --- 0.14669 0.15072 0.15576 0.16005 0.16058 - Eigenvalues --- 0.16125 0.16195 0.16449 0.16876 0.17077 - Eigenvalues --- 0.17763 0.18423 0.18839 0.19122 0.22841 - Eigenvalues --- 0.24374 0.32449 0.40893 0.42092 0.44211 - Eigenvalues --- 0.46176 0.48080 0.50142 0.50320 0.50808 - Eigenvalues --- 0.51304 0.51981 0.53096 0.53147 0.53346 - Eigenvalues --- 0.53376 0.53376 0.53379 0.53385 0.53401 - Eigenvalues --- 0.53483 0.54209 0.54427 0.57620 0.60818 - Eigenvalues --- 0.65239 0.80070 - RFO step: Lambda=-3.03320141D-03 EMin= 1.05877173D-05 - Quartic linear search produced a step of 0.66458. - Iteration 1 RMS(Cart)= 0.12035403 RMS(Int)= 0.00851913 - Iteration 2 RMS(Cart)= 0.00699038 RMS(Int)= 0.00077270 - Iteration 3 RMS(Cart)= 0.00003635 RMS(Int)= 0.00076780 - Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00076780 - ITry= 1 IFail=0 DXMaxC= 4.70D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85393 -0.00169 0.00360 0.00192 0.00521 1.85914 - R2 1.83373 -0.00172 0.00097 -0.00137 -0.00036 1.83337 - R3 3.87929 -0.00313 -0.03343 -0.06359 -0.09703 3.78227 - R4 3.47284 -0.00077 -0.06068 -0.05385 -0.11477 3.35807 - R5 4.91170 -0.00103 -0.01779 -0.02806 -0.04552 4.86618 - R6 4.94582 -0.00097 -0.00529 -0.00908 -0.01464 4.93118 - R7 1.83744 0.00085 0.00036 0.00097 0.00165 1.83910 - R8 1.83748 -0.00069 0.00128 0.00073 0.00200 1.83948 - R9 3.83162 -0.00202 -0.01867 -0.03333 -0.05191 3.77971 - R10 4.47338 0.00009 -0.00021 -0.00534 -0.00530 4.46808 - R11 4.49886 -0.00129 -0.01059 -0.02031 -0.03275 4.46611 - R12 4.59733 -0.00066 -0.02904 -0.04228 -0.06965 4.52768 - R13 1.83486 0.00015 0.00330 0.00281 0.00636 1.84122 - R14 1.83953 -0.00272 0.00186 -0.00116 0.00058 1.84011 - R15 6.53314 0.00102 0.00831 0.01812 0.02598 6.55912 - R16 5.24460 0.00033 0.01835 0.02873 0.04742 5.29202 - R17 1.83790 -0.00156 0.00246 -0.00029 0.00217 1.84007 - R18 1.82598 0.00443 -0.00244 0.00641 0.00472 1.83070 - R19 4.23178 -0.00191 -0.03030 -0.04732 -0.07781 4.15397 - R20 3.80790 -0.00222 -0.02518 -0.04460 -0.06939 3.73851 - R21 5.15806 0.00010 -0.02320 -0.05281 -0.07652 5.08154 - R22 1.84793 0.00111 0.00273 0.00496 0.00770 1.85563 - R23 1.83186 0.00015 0.00051 0.00067 0.00118 1.83304 - R24 4.19221 -0.00102 -0.01439 -0.02613 -0.04110 4.15112 - R25 1.84259 -0.00010 0.00517 0.00440 0.00933 1.85192 - R26 1.85729 -0.00278 0.00435 -0.00151 0.00455 1.86184 - R27 4.37108 -0.00145 -0.05835 -0.08240 -0.14053 4.23055 - R28 1.83480 0.00055 0.00066 0.00140 0.00199 1.83679 - R29 1.83620 0.00107 0.00049 0.00162 0.00245 1.83865 - R30 3.59456 -0.00126 -0.04363 -0.05269 -0.09565 3.49891 - R31 4.52376 -0.00016 -0.01271 -0.01130 -0.02468 4.49908 - R32 1.84700 -0.00184 0.00031 -0.00203 -0.00172 1.84528 - R33 1.83255 -0.00006 0.00121 0.00084 0.00205 1.83460 - R34 1.84246 0.00083 0.00463 0.00525 0.00988 1.85234 - R35 1.83822 -0.00236 0.00498 0.00150 0.00648 1.84469 - R36 5.91121 0.00237 0.00100 0.00150 0.00240 5.91361 - R37 5.49321 0.00209 0.00042 -0.00321 -0.00272 5.49050 - R38 1.84772 -0.00206 0.00168 -0.00213 -0.00038 1.84734 - R39 1.83770 -0.00221 0.00176 -0.00146 0.00030 1.83800 - R40 1.85304 -0.00097 -0.00043 -0.00077 -0.00121 1.85183 - R41 1.83311 -0.00055 -0.00223 -0.00377 -0.00600 1.82711 - R42 1.84378 0.00079 0.00883 0.00931 0.01814 1.86192 - R43 1.83264 -0.00031 0.00632 0.00475 0.01107 1.84372 - A1 1.84913 -0.00015 0.00947 0.00873 0.01712 1.86626 - A2 2.34187 -0.00069 0.01611 0.01342 0.02997 2.37184 - A3 2.06956 0.00088 -0.02542 -0.01571 -0.04091 2.02865 - A4 2.80514 0.00112 0.01455 0.02448 0.04088 2.84602 - A5 2.92261 0.00012 -0.01448 -0.01747 -0.03144 2.89117 - A6 2.44712 0.00018 0.01121 0.00986 0.02112 2.46823 - A7 1.31489 0.00095 0.00995 0.00975 0.02000 1.33489 - A8 3.13884 0.00018 -0.00183 0.00006 -0.00191 3.13693 - A9 1.82922 -0.00111 -0.00828 -0.00961 -0.01811 1.81111 - A10 1.95930 0.00001 -0.00575 -0.00685 -0.01266 1.94664 - A11 2.49259 0.00073 0.00212 0.01869 0.01981 2.51240 - A12 2.97917 0.00052 0.00535 0.01578 0.02148 3.00064 - A13 2.36565 0.00018 0.01119 0.01328 0.02382 2.38947 - A14 0.82737 -0.00036 -0.01164 -0.01815 -0.02957 0.79780 - A15 1.81307 0.00117 -0.00390 0.00417 0.00016 1.81323 - A16 1.33997 0.00026 0.00812 0.01066 0.01853 1.35850 - A17 3.13014 -0.00143 -0.00422 -0.01483 -0.01868 3.11145 - A18 1.74819 -0.00032 -0.00924 -0.01121 -0.02010 1.72808 - A19 1.42972 -0.00088 -0.01554 -0.02810 -0.04374 1.38598 - A20 1.83708 0.00031 0.00437 0.00810 0.01280 1.84988 - A21 2.03170 0.00006 -0.01172 -0.01249 -0.02415 2.00755 - A22 2.11475 0.00006 -0.01094 -0.00694 -0.01793 2.09681 - A23 1.88034 0.00131 0.01469 0.02714 0.04142 1.92177 - A24 1.23442 0.00045 0.00308 0.00862 0.01204 1.24646 - A25 1.84402 -0.00020 0.00200 0.00083 0.00283 1.84685 - A26 1.90958 -0.00065 -0.01678 -0.02460 -0.04030 1.86927 - A27 1.56420 -0.00005 0.00172 0.00344 0.00570 1.56991 - A28 2.55044 0.00107 0.00952 0.01930 0.02884 2.57928 - A29 2.04894 -0.00133 -0.01361 -0.01544 -0.02877 2.02016 - A30 2.43430 0.00141 0.01362 0.02296 0.03384 2.46814 - A31 1.79352 -0.00001 0.00109 -0.00308 -0.00080 1.79272 - A32 2.69143 -0.00091 -0.01588 -0.02364 -0.03982 2.65161 - A33 1.05757 -0.00080 -0.02806 -0.04198 -0.06843 0.98914 - A34 2.16205 -0.00015 -0.01359 -0.01770 -0.02967 2.13237 - A35 2.01399 0.00102 0.00781 0.01795 0.02412 2.03811 - A36 1.14903 0.00178 0.02318 0.03445 0.05631 1.20534 - A37 1.99180 0.00093 0.00773 0.01607 0.02179 2.01359 - A38 1.81010 0.00074 0.00058 0.00832 0.00952 1.81962 - A39 1.98018 -0.00196 -0.03006 -0.05453 -0.08465 1.89553 - A40 1.05715 -0.00055 -0.00207 -0.00369 -0.00517 1.05198 - A41 1.45143 0.00016 -0.01594 -0.01098 -0.02734 1.42409 - A42 2.92885 -0.00035 -0.00129 -0.00971 -0.01186 2.91699 - A43 1.83201 -0.00020 0.00254 0.00077 0.00281 1.83483 - A44 1.94326 0.00042 0.00392 0.00921 0.01346 1.95672 - A45 2.09851 0.00058 0.00364 0.00634 0.00919 2.10770 - A46 1.83302 -0.00008 -0.00245 -0.00142 -0.00387 1.82915 - A47 1.99030 -0.00011 0.00902 0.00143 0.01105 2.00134 - A48 1.79310 -0.00097 0.00049 0.00119 0.00102 1.79412 - A49 1.87205 0.00119 0.00265 0.01787 0.01984 1.89189 - A50 1.59754 0.00139 0.01186 0.00964 0.02149 1.61903 - A51 2.61777 -0.00019 -0.00308 -0.01908 -0.02232 2.59545 - A52 2.85423 -0.00052 -0.00757 -0.00135 -0.00941 2.84482 - A53 2.75389 0.00072 0.00684 0.02289 0.02950 2.78339 - A54 1.83385 -0.00011 0.01334 -0.01334 0.00019 1.83404 - A55 1.81751 0.00041 0.01776 0.01934 0.03713 1.85464 - A56 2.82615 -0.00105 -0.01784 -0.02147 -0.03927 2.78688 - A57 1.85353 0.00110 0.00548 0.00667 0.01215 1.86568 - A58 2.85141 -0.00079 -0.01197 -0.01406 -0.02588 2.82553 - A59 2.56766 -0.00082 -0.00844 -0.01323 -0.02217 2.54550 - A60 1.85835 -0.00122 0.00160 -0.00471 -0.00311 1.85525 - A61 1.67286 -0.00052 0.00484 0.00289 0.00803 1.68089 - A62 2.78215 -0.00205 -0.01903 -0.03162 -0.05083 2.73131 - A63 1.68752 0.00023 0.00962 0.01868 0.02907 1.71659 - A64 2.65761 -0.00173 -0.00862 -0.01702 -0.02463 2.63298 - A65 1.11892 -0.00150 -0.02467 -0.03431 -0.05961 1.05931 - A66 3.78852 -0.00111 -0.01403 -0.01646 -0.03077 3.75775 - A67 3.14079 -0.00002 -0.00239 0.00673 0.00191 3.14271 - A68 3.12113 -0.00015 -0.01018 -0.03782 -0.04754 3.07359 - A69 3.08841 -0.00004 -0.02302 -0.02983 -0.05262 3.03578 - D1 3.02408 -0.00010 -0.02546 -0.00856 -0.03319 2.99089 - D2 0.12234 -0.00046 -0.02234 -0.03970 -0.06263 0.05972 - D3 1.14408 -0.00028 0.01348 -0.01483 -0.00122 1.14286 - D4 3.09972 -0.00048 0.01764 -0.03998 -0.02264 3.07708 - D5 -2.19276 -0.00021 0.01686 0.01463 0.03125 -2.16151 - D6 -0.23711 -0.00042 0.02102 -0.01053 0.00983 -0.22729 - D7 -0.14340 0.00157 -0.00128 0.07580 0.07466 -0.06874 - D8 3.11447 0.00030 -0.00147 0.04407 0.04253 -3.12619 - D9 -3.02186 0.00131 -0.00242 0.03852 0.03617 -2.98569 - D10 0.23600 0.00004 -0.00261 0.00679 0.00404 0.24005 - D11 -2.93406 -0.00051 -0.02648 -0.03987 -0.06613 -3.00019 - D12 2.69075 -0.00069 -0.04375 -0.05766 -0.10124 2.58951 - D13 -1.60956 -0.00007 -0.03688 -0.04436 -0.08152 -1.69108 - D14 0.43977 -0.00033 -0.02822 -0.03508 -0.06356 0.37621 - D15 -0.95459 -0.00011 0.03025 0.03391 0.06415 -0.89044 - D16 2.60310 -0.00008 0.12591 -0.14892 -0.02289 2.58021 - D17 0.24076 -0.00010 0.00048 -0.00023 0.00015 0.24091 - D18 -1.81652 -0.00093 -0.03804 -0.07427 -0.11181 -1.92833 - D19 1.32392 -0.00085 -0.03881 -0.07376 -0.11221 1.21171 - D20 1.26979 -0.00011 -0.09573 0.16008 0.06437 1.33416 - D21 3.08628 0.00003 -0.08714 0.16612 0.07910 -3.11781 - D22 -1.45542 -0.00010 0.00013 -0.02288 -0.02260 -1.47802 - D23 0.36107 0.00003 0.00872 -0.01685 -0.00787 0.35320 - D24 1.70664 0.00004 0.01031 0.01494 0.02494 1.73158 - D25 -2.76006 0.00018 0.01890 0.02097 0.03967 -2.72038 - D26 -1.51276 -0.00025 -0.00175 -0.03008 -0.03184 -1.54461 - D27 1.86986 -0.00003 0.13142 -0.18965 -0.05849 1.81137 - D28 2.13369 0.00093 0.00233 0.04756 0.05063 2.18432 - D29 -0.93561 -0.00052 -0.00000 -0.01884 -0.01963 -0.95523 - D30 1.70692 0.00035 0.00222 -0.00808 -0.00511 1.70181 - D31 -2.90179 -0.00026 -0.00678 -0.01490 -0.02122 -2.92300 - D32 -0.25926 0.00061 -0.00456 -0.00415 -0.00670 -0.26596 - D33 1.46072 -0.00016 0.03247 0.00542 0.03814 1.49886 - D34 -1.82838 0.00057 0.04368 0.05493 0.09896 -1.72941 - D35 -1.89560 0.00046 0.03767 0.02310 0.06207 -1.83353 - D36 1.09849 0.00120 0.04889 0.07262 0.12289 1.22139 - D37 3.04161 0.00003 0.00122 0.00335 0.00378 3.04539 - D38 -0.10036 -0.00002 0.00105 0.00328 0.00416 -0.09621 - D39 1.74773 0.00021 0.02128 0.02703 0.04955 1.79728 - D40 -1.36132 0.00006 0.02531 -0.00917 0.01716 -1.34416 - D41 -2.11601 0.00020 0.01536 0.00683 0.02223 -2.09378 - D42 0.32961 0.00010 -0.00149 -0.00812 -0.00940 0.32020 - D43 2.27544 -0.00006 0.01247 0.00128 0.01419 2.28963 - D44 -0.55608 -0.00074 -0.01996 -0.08839 -0.10842 -0.66450 - D45 0.99313 0.00035 0.01136 0.04304 0.05453 1.04766 - D46 -2.84444 0.00025 -0.00549 0.02810 0.02290 -2.82154 - D47 -0.89861 0.00009 0.00847 0.03750 0.04649 -0.85212 - D48 2.55306 -0.00058 -0.02396 -0.05217 -0.07612 2.47694 - D49 0.41369 0.00018 -0.00238 -0.01068 -0.01281 0.40088 - D50 2.31783 -0.00026 -0.02150 -0.03393 -0.05511 2.26271 - D51 -1.90835 0.00113 -0.01233 -0.01153 -0.02388 -1.93223 - D52 0.29312 -0.00050 -0.01200 -0.03124 -0.04308 0.25004 - D53 -1.98116 -0.00013 0.00782 0.02034 0.02848 -1.95268 - D54 -2.20397 0.00024 0.02462 0.02925 0.05345 -2.15052 - D55 -0.06435 0.00016 -0.00281 0.01114 0.00907 -0.05528 - D56 -0.28716 0.00053 0.01398 0.02005 0.03404 -0.25312 - D57 -2.03131 0.00014 -0.00062 0.00597 0.00606 -2.02525 - D58 2.14309 0.00013 0.01556 0.02114 0.03599 2.17909 - D59 0.56596 -0.00052 0.00836 0.00904 0.01350 0.57946 - D60 2.35295 0.00040 0.00733 0.01593 0.02250 2.37545 - D61 2.76349 -0.00083 -0.01308 -0.01540 -0.03068 2.73280 - D62 -1.73271 0.00009 -0.01411 -0.00851 -0.02168 -1.75439 - D63 2.77618 0.00080 0.02708 0.04581 0.07118 2.84736 - D64 -0.26734 0.00016 0.01795 0.01031 0.02848 -0.23885 - D65 -0.93999 -0.00095 -0.04216 -0.06270 -0.10718 -1.04717 - D66 -2.96719 -0.00016 -0.01653 -0.02423 -0.04282 -3.01001 - D67 2.06741 -0.00038 -0.03309 -0.01869 -0.05301 2.01439 - D68 0.04020 0.00041 -0.00747 0.01978 0.01135 0.05155 - D69 -1.16251 0.00001 0.04193 0.01722 0.05761 -1.10491 - D70 -0.88293 0.00097 0.04219 0.02408 0.06457 -0.81836 - D71 1.89257 -0.00038 0.04243 0.01190 0.05409 1.94666 - D72 0.06569 -0.00046 0.00789 -0.02948 -0.02180 0.04388 - D73 0.34527 0.00050 0.00816 -0.02262 -0.01484 0.33044 - D74 3.12077 -0.00086 0.00839 -0.03480 -0.02532 3.09545 - D75 0.56776 0.00102 0.02824 0.03661 0.06533 0.63309 - D76 -0.12794 -0.00009 0.00025 0.00276 0.00303 -0.12491 - D77 -1.40207 -0.00018 0.02241 0.01850 0.04133 -1.36074 - D78 2.83720 -0.00053 -0.00378 -0.01759 -0.02216 2.81504 - D79 -0.84591 -0.00003 0.00036 -0.02005 -0.01959 -0.86550 - D80 -2.31172 0.00057 0.02929 0.06765 0.09672 -2.21501 - D81 -3.12142 0.00001 0.01302 -0.00280 0.01028 -3.11114 - D82 1.64783 -0.00015 0.00562 -0.01536 -0.00972 1.63811 - D83 0.77909 0.00004 -0.03757 -0.01351 -0.05113 0.72796 - D84 -2.32904 -0.00186 0.01050 -0.01245 -0.00193 -2.33097 - D85 -0.47906 0.00137 -0.06128 0.04736 -0.01383 -0.49289 - D86 2.14426 0.00106 -0.02206 0.11382 0.09181 2.23607 - D87 0.27613 0.00034 -0.00129 -0.00028 -0.00173 0.27440 - D88 -2.92276 -0.00037 -0.00912 -0.02510 -0.03450 -2.95726 - D89 -2.21673 -0.00102 -0.02456 -0.05621 -0.08050 -2.29723 - D90 2.52319 -0.00036 -0.00470 -0.01242 -0.01675 2.50644 - D91 -3.13722 0.00011 -0.01155 -0.00993 -0.02170 3.12426 - D92 2.27635 -0.00015 0.01093 -0.00663 0.00414 2.28049 - Item Value Threshold Converged? - Maximum Force 0.004432 0.000450 NO - RMS Force 0.000968 0.000300 NO - Maximum Displacement 0.470035 0.001800 NO - RMS Displacement 0.122470 0.001200 NO - Predicted change in Energy=-2.752484D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:04:33 2024, MaxMem= 13421772800 cpu: 3.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.918978 3.413990 -0.124790 - 2 1 0 -0.068208 3.541101 -0.602209 - 3 1 0 -1.179287 2.488222 -0.253007 - 4 8 0 -1.339503 -0.081854 -0.247935 - 5 1 0 -0.428561 0.088674 -0.544985 - 6 1 0 -1.404596 -1.053087 -0.246064 - 7 8 0 1.126087 0.905906 -2.159795 - 8 1 0 1.983696 0.943486 -1.698908 - 9 1 0 1.031245 -0.032720 -2.400963 - 10 8 0 1.292608 -4.660412 2.077108 - 11 1 0 1.997101 -4.311219 2.651466 - 12 1 0 0.615333 -5.015967 2.671573 - 13 8 0 -2.523848 -3.534855 -0.955095 - 14 1 0 -1.635470 -3.383410 -0.565108 - 15 1 0 -3.016174 -4.051943 -0.298485 - 16 8 0 0.110689 -2.908072 -0.187019 - 17 1 0 0.399249 -3.193818 0.704874 - 18 1 0 0.543157 -3.568300 -0.776746 - 19 8 0 1.371680 4.270920 -1.345081 - 20 1 0 2.168933 3.714915 -1.342242 - 21 1 0 1.133687 4.368769 -2.283411 - 22 8 0 -3.799108 1.160695 0.871283 - 23 1 0 -3.009262 0.767220 0.453153 - 24 1 0 -4.428412 1.287021 0.142910 - 25 8 0 -1.245744 7.312715 0.505911 - 26 1 0 -0.314604 7.006524 0.513137 - 27 1 0 -1.158108 8.266919 0.319580 - 28 8 0 -3.090013 4.882418 1.202432 - 29 1 0 -2.284355 4.607837 0.721635 - 30 1 0 -3.406644 4.077038 1.646411 - 31 8 0 1.527863 6.825043 -0.209457 - 32 1 0 1.669809 5.920804 -0.559455 - 33 1 0 2.401089 7.190345 -0.012328 - 34 8 0 1.618240 -5.201479 -0.762035 - 35 1 0 1.703224 -5.203355 0.219577 - 36 1 0 2.519724 -5.322092 -1.115133 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.983816 0.000000 - 3 H 0.970179 1.570029 0.000000 - 4 O 3.523199 3.855840 2.575070 0.000000 - 5 H 3.387447 3.471653 2.531140 0.973208 0.000000 - 6 H 4.495032 4.797846 3.548476 0.973413 1.531540 - 7 O 3.822829 3.285829 3.384423 3.272616 2.385877 - 8 H 4.123925 3.487214 3.805431 3.768328 2.807352 - 9 H 4.567729 4.149279 3.981874 3.202872 2.364408 - 10 O 8.656526 8.734723 7.914713 5.770358 5.691363 - 11 H 8.711485 8.747047 8.047223 6.117759 5.954846 - 12 H 9.013209 9.187398 8.251466 6.057259 6.123179 - 13 O 7.179935 7.498256 6.211137 3.718328 4.205756 - 14 H 6.849226 7.099756 5.897590 3.329935 3.675922 - 15 H 7.756839 8.150893 6.793377 4.309917 4.888887 - 16 O 6.405666 6.464999 5.548728 3.177149 3.065847 - 17 H 6.788902 6.876490 5.974520 3.689908 3.608625 - 18 H 7.163467 7.137773 6.318431 3.997418 3.790964 - 19 O 2.733231 1.777013 3.298192 5.244129 4.623008 - 20 H 3.332857 2.362766 3.728510 5.284135 4.531249 - 21 H 3.128048 2.226214 3.606778 5.483419 4.876675 - 22 O 3.790072 4.664453 3.144808 2.974262 3.809938 - 23 H 3.421798 4.178277 2.609467 2.000137 2.848986 - 24 H 4.112395 4.964620 3.486609 3.401167 4.231789 - 25 O 3.962905 4.103607 4.884271 7.433487 7.345675 - 26 H 3.698448 3.648817 4.663658 7.202413 6.999232 - 27 H 4.879095 4.936693 5.807034 8.370006 8.256113 - 28 O 2.937889 3.766585 3.391364 5.460023 5.754717 - 29 H 2.001490 2.793169 2.581447 4.881190 5.046893 - 30 H 3.124943 4.060624 3.330652 5.015776 5.438588 - 31 O 4.198748 3.672326 5.112591 7.478536 7.022738 - 32 H 3.629720 2.947120 4.471452 6.721972 6.198153 - 33 H 5.029548 4.445489 5.914980 8.181224 7.663183 - 34 O 9.003880 8.905187 8.198583 5.934905 5.676462 - 35 H 9.014054 8.959845 8.227549 5.975494 5.756270 - 36 H 9.440582 9.247523 8.684869 6.565498 6.188203 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.728857 0.000000 - 8 H 4.192563 0.974332 0.000000 - 9 H 3.408527 0.973743 1.533957 0.000000 - 10 O 5.068021 6.997355 6.792612 6.444918 0.000000 - 11 H 5.530158 7.150195 6.821866 6.690700 0.973721 - 12 H 5.319505 7.659737 7.515890 7.122945 0.968767 - 13 O 2.813294 5.873133 6.397402 5.195591 5.002646 - 14 H 2.363366 5.344853 5.753772 4.659276 4.145561 - 15 H 3.404860 6.723323 7.205151 6.079158 4.957749 - 16 O 2.395943 4.412404 4.541857 3.743877 3.097402 - 17 H 2.956496 5.053945 5.040429 4.476403 2.198185 - 18 H 3.225161 4.719232 4.825116 3.921305 3.146247 - 19 O 6.104146 3.470936 3.401702 4.444334 9.564849 - 20 H 6.058511 3.105874 2.800418 4.057092 9.088785 - 21 H 6.323780 3.465078 3.577251 4.404251 10.028235 - 22 O 3.447171 5.788774 6.331973 5.955178 7.827189 - 23 H 2.525347 4.893654 5.439859 5.011145 7.113545 - 24 H 3.843289 6.024961 6.680227 6.166105 8.476034 - 25 O 8.401032 7.333402 7.473794 8.221315 12.339679 - 26 H 8.168341 6.814521 6.850968 7.736553 11.880511 - 27 H 9.340408 8.096257 8.220578 9.004368 13.274443 - 28 O 6.337901 6.700203 7.048084 7.357160 10.537459 - 29 H 5.810032 5.799832 6.123949 6.502199 10.026586 - 30 H 5.823044 6.714830 7.075738 7.277789 9.930333 - 31 O 8.406283 6.245113 6.084321 7.216527 11.713216 - 32 H 7.627931 5.292062 5.115718 6.264452 10.911273 - 33 H 9.082513 6.762502 6.483982 7.730119 12.084491 - 34 O 5.158771 6.284592 6.226707 5.454054 2.908526 - 35 H 5.205775 6.581608 6.445379 5.835602 1.978336 - 36 H 5.863444 6.466955 6.315504 5.643260 3.483395 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.551244 0.000000 - 13 O 5.835152 5.020047 0.000000 - 14 H 4.939913 4.267020 0.981958 0.000000 - 15 H 5.822573 4.789408 0.970001 1.557038 0.000000 - 16 O 3.685697 3.587399 2.814886 1.848775 3.331387 - 17 H 2.755165 2.689763 3.378801 2.406009 3.661723 - 18 H 3.797172 3.740569 3.072369 2.196677 3.623739 - 19 O 9.487711 10.146519 8.732546 8.260756 9.466714 - 20 H 8.966496 9.734099 8.644723 8.090960 9.396746 - 21 H 10.022010 10.625151 8.809612 8.409345 9.595294 - 22 O 8.167431 7.802531 5.197128 5.233875 5.399346 - 23 H 7.462359 7.176652 4.552652 4.489086 4.877432 - 24 H 8.883713 8.459383 5.299384 5.487690 5.540197 - 25 O 12.257051 12.655043 11.019885 10.756675 11.529827 - 26 H 11.747670 12.250058 10.870011 10.528914 11.412576 - 27 H 13.175834 13.605589 11.948721 11.693619 12.473523 - 28 O 10.606667 10.670801 8.707810 8.576935 9.059857 - 29 H 10.079914 10.238557 8.316983 8.120147 8.750313 - 30 H 10.028632 9.995499 8.092471 7.980361 8.367522 - 31 O 11.507450 12.220580 11.148984 10.693254 11.788343 - 32 H 10.728999 11.452704 10.351462 9.873869 11.021897 - 33 H 11.812916 12.624829 11.839499 11.331535 12.482695 - 34 O 3.547969 3.581885 4.468982 3.732396 4.797302 - 35 H 2.606982 2.689035 4.693814 3.882629 4.885372 - 36 H 3.934751 4.249655 5.353265 4.618079 5.738150 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979995 0.000000 - 18 H 0.985245 1.534973 0.000000 - 19 O 7.380321 7.801940 7.903343 0.000000 - 20 H 7.030993 7.419775 7.483859 0.971989 0.000000 - 21 H 7.641584 8.164679 8.100360 0.972973 1.544363 - 22 O 5.741200 6.051089 6.628323 6.428282 6.858662 - 23 H 4.863300 5.231743 5.738386 5.890858 6.223026 - 24 H 6.189596 6.610600 7.009737 6.690204 7.185075 - 25 O 10.333661 10.636392 11.101435 4.419230 5.293378 - 26 H 9.948382 10.227088 10.687677 3.712150 4.521624 - 27 H 11.258193 11.572481 12.007025 5.013874 5.878061 - 28 O 8.536205 8.811816 9.409129 5.174017 5.957763 - 29 H 7.940452 8.250323 8.780045 4.213243 4.988855 - 30 H 8.032737 8.260549 8.940012 5.640832 6.336421 - 31 O 9.835772 10.123604 10.455288 2.799568 3.371509 - 32 H 8.973216 9.289197 9.558224 1.851541 2.393287 - 33 H 10.356374 10.599651 10.944619 3.370305 3.728429 - 34 O 2.804116 2.769199 1.955324 9.493528 8.952205 - 35 H 2.823086 2.444198 2.238710 9.608329 9.065964 - 36 H 3.534451 3.512605 2.664040 9.664201 9.046664 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.676549 0.000000 - 23 H 6.133838 0.976479 0.000000 - 24 H 6.805965 0.970829 1.542864 0.000000 - 25 O 4.702002 6.670870 6.779106 6.824231 0.000000 - 26 H 4.108038 6.814965 6.796594 7.055012 0.980218 - 27 H 5.217611 7.601163 7.725937 7.710063 0.976169 - 28 O 5.500416 3.803116 4.183634 3.980047 3.129347 - 29 H 4.557463 3.768243 3.917641 3.994962 2.905446 - 30 H 6.011922 3.043010 3.540716 3.329973 4.054606 - 31 O 3.238818 7.850443 7.597485 8.140704 2.905593 - 32 H 2.380811 7.390176 7.034096 7.691135 3.401893 - 33 H 3.837371 8.693670 8.411011 9.028589 3.685504 - 34 O 9.702527 8.514261 7.649564 8.915243 12.900199 - 35 H 9.910343 8.438099 7.609853 8.929044 12.861976 - 36 H 9.858944 9.268227 8.373108 9.671590 13.283256 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.528908 0.000000 - 28 O 3.562282 3.995815 0.000000 - 29 H 3.110802 3.849541 0.977571 0.000000 - 30 H 4.407596 4.936749 0.972630 1.548060 0.000000 - 31 O 1.987401 3.094080 5.204998 4.507322 5.945178 - 32 H 2.503426 3.778105 5.180579 4.358955 5.834011 - 33 H 2.772164 3.733238 6.079011 5.400134 6.795135 - 34 O 12.425670 13.794048 11.300962 10.660872 10.823167 - 35 H 12.378973 13.771185 11.209993 10.602469 10.689823 - 36 H 12.754586 14.150834 11.873175 11.182861 11.449525 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979948 0.000000 - 33 H 0.966865 1.563923 0.000000 - 34 O 12.039549 11.124246 12.439140 0.000000 - 35 H 12.037325 11.151454 12.415499 0.985285 0.000000 - 36 H 12.221168 11.288660 12.561503 0.975653 1.569147 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.82D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.459881 -0.289215 0.089181 - 2 1 0 2.522469 0.668988 0.303243 - 3 1 0 1.557689 -0.569619 0.309796 - 4 8 0 -0.992158 -0.912760 0.417135 - 5 1 0 -0.891712 0.054978 0.440108 - 6 1 0 -1.955392 -1.046768 0.459027 - 7 8 0 -0.191066 2.059516 1.527919 - 8 1 0 -0.222179 2.751441 0.842649 - 9 1 0 -1.118467 1.968421 1.810416 - 10 8 0 -5.771100 0.608169 -2.436899 - 11 1 0 -5.480119 1.144361 -3.195819 - 12 1 0 -6.075413 -0.234130 -2.806273 - 13 8 0 -4.339680 -2.097721 1.519825 - 14 1 0 -4.259370 -1.347907 0.890881 - 15 1 0 -4.819669 -2.792675 1.042802 - 16 8 0 -3.922772 0.249153 0.022510 - 17 1 0 -4.233799 0.251000 -0.906818 - 18 1 0 -4.612153 0.781540 0.482973 - 19 8 0 3.141255 2.309975 0.589670 - 20 1 0 2.524957 3.030628 0.376130 - 21 1 0 3.261216 2.355869 1.554128 - 22 8 0 0.433132 -3.490797 0.006636 - 23 1 0 -0.018798 -2.645851 0.194619 - 24 1 0 0.611024 -3.876518 0.879608 - 25 8 0 6.369547 -0.494617 -0.524774 - 26 1 0 5.991881 0.371123 -0.786861 - 27 1 0 7.314821 -0.287963 -0.395717 - 28 8 0 4.087068 -2.633809 -0.608199 - 29 1 0 3.752703 -1.747242 -0.367690 - 30 1 0 3.306891 -3.121594 -0.923476 - 31 8 0 5.670755 2.324410 -0.609913 - 32 1 0 4.759685 2.493109 -0.290870 - 33 1 0 5.966254 3.130149 -1.055216 - 34 8 0 -6.324000 1.685440 0.207588 - 35 1 0 -6.336569 1.488015 -0.757634 - 36 1 0 -6.512845 2.638684 0.294559 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.4979919 0.1235676 0.1086894 - Leave Link 202 at Mon Mar 18 18:04:33 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 777.9850341322 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3555 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.32D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 212 - GePol: Fraction of low-weight points (<1% of avg) = 5.96% - GePol: Cavity surface area = 447.582 Ang**2 - GePol: Cavity volume = 385.981 Ang**3 - Leave Link 301 at Mon Mar 18 18:04:33 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.46D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 270 270 270 270 270 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:04:34 2024, MaxMem= 13421772800 cpu: 9.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:04:34 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999593 0.028514 0.000167 -0.000143 Ang= 3.27 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.430576100238 - Leave Link 401 at Mon Mar 18 18:04:35 2024, MaxMem= 13421772800 cpu: 23.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 37914075. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 344. - Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2534 1450. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 344. - Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 343. - E= -917.202322279880 - DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.202322279880 IErMin= 1 ErrMin= 2.63D-03 - ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-03 BMatP= 8.21D-03 - IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.562 Goal= None Shift= 0.000 - GapD= 0.562 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.92D-04 MaxDP=1.67D-02 OVMax= 1.89D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.92D-04 CP: 1.00D+00 - E= -917.215190275726 Delta-E= -0.012867995846 Rises=F Damp=F - DIIS: error= 5.10D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.215190275726 IErMin= 2 ErrMin= 5.10D-04 - ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 8.21D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 - Coeff-Com: -0.337D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.335D-01 0.103D+01 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=9.21D-05 MaxDP=3.69D-03 DE=-1.29D-02 OVMax= 4.43D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 8.14D-05 CP: 1.00D+00 1.09D+00 - E= -917.215197950545 Delta-E= -0.000007674819 Rises=F Damp=F - DIIS: error= 8.68D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.215197950545 IErMin= 2 ErrMin= 5.10D-04 - ErrMax= 8.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.64D-04 - IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 - Coeff-Com: -0.408D-01 0.610D+00 0.430D+00 - Coeff-En: 0.000D+00 0.488D+00 0.512D+00 - Coeff: -0.103D-01 0.519D+00 0.492D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=4.40D-05 MaxDP=2.90D-03 DE=-7.67D-06 OVMax= 3.10D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.09D-05 CP: 1.00D+00 1.10D+00 6.28D-01 - E= -917.215385431761 Delta-E= -0.000187481215 Rises=F Damp=F - DIIS: error= 2.35D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.215385431761 IErMin= 4 ErrMin= 2.35D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.64D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - Coeff-Com: -0.128D-01 0.117D+00 0.252D+00 0.644D+00 - Coeff-En: 0.000D+00 0.000D+00 0.287D-01 0.971D+00 - Coeff: -0.128D-01 0.116D+00 0.252D+00 0.645D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=7.13D-04 DE=-1.87D-04 OVMax= 7.64D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.45D-06 CP: 1.00D+00 1.10D+00 7.25D-01 8.34D-01 - E= -917.215401330368 Delta-E= -0.000015898608 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.215401330368 IErMin= 5 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 2.21D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-02 0.102D-01 0.587D-01 0.197D+00 0.736D+00 - Coeff: -0.211D-02 0.102D-01 0.587D-01 0.197D+00 0.736D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=1.67D-06 MaxDP=7.49D-05 DE=-1.59D-05 OVMax= 8.19D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.38D-06 CP: 1.00D+00 1.10D+00 7.31D-01 8.53D-01 8.89D-01 - E= -917.215401382460 Delta-E= -0.000000052091 Rises=F Damp=F - DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.215401382460 IErMin= 6 ErrMin= 1.32D-05 - ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.462D-03-0.904D-02 0.897D-03 0.294D-01 0.467D+00 0.511D+00 - Coeff: 0.462D-03-0.904D-02 0.897D-03 0.294D-01 0.467D+00 0.511D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=7.21D-07 MaxDP=3.36D-05 DE=-5.21D-08 OVMax= 4.02D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.99D-07 CP: 1.00D+00 1.10D+00 7.33D-01 8.58D-01 9.38D-01 - CP: 5.60D-01 - E= -917.215401461092 Delta-E= -0.000000078633 Rises=F Damp=F - DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.215401461092 IErMin= 7 ErrMin= 5.12D-07 - ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-03-0.209D-02-0.709D-03 0.349D-02 0.858D-01 0.102D+00 - Coeff-Com: 0.811D+00 - Coeff: 0.125D-03-0.209D-02-0.709D-03 0.349D-02 0.858D-01 0.102D+00 - Coeff: 0.811D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=5.11D-08 MaxDP=1.78D-06 DE=-7.86D-08 OVMax= 2.76D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.44D-08 CP: 1.00D+00 1.10D+00 7.33D-01 8.59D-01 9.42D-01 - CP: 5.68D-01 1.01D+00 - E= -917.215401461165 Delta-E= -0.000000000073 Rises=F Damp=F - DIIS: error= 2.85D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.215401461165 IErMin= 8 ErrMin= 2.85D-07 - ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 1.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.409D-04-0.626D-03-0.412D-03 0.349D-03 0.204D-01 0.263D-01 - Coeff-Com: 0.421D+00 0.533D+00 - Coeff: 0.409D-04-0.626D-03-0.412D-03 0.349D-03 0.204D-01 0.263D-01 - Coeff: 0.421D+00 0.533D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=2.03D-08 MaxDP=9.45D-07 DE=-7.29D-11 OVMax= 1.07D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.52D-08 CP: 1.00D+00 1.10D+00 7.33D-01 8.59D-01 9.42D-01 - CP: 5.69D-01 1.04D+00 7.36D-01 - E= -917.215401461211 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 8.70D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.215401461211 IErMin= 9 ErrMin= 8.70D-08 - ErrMax= 8.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 5.46D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.494D-05 0.112D-03-0.623D-04-0.528D-03-0.742D-02-0.790D-02 - Coeff-Com: 0.450D-01 0.259D+00 0.712D+00 - Coeff: -0.494D-05 0.112D-03-0.623D-04-0.528D-03-0.742D-02-0.790D-02 - Coeff: 0.450D-01 0.259D+00 0.712D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=5.97D-09 MaxDP=3.07D-07 DE=-4.57D-11 OVMax= 3.34D-07 - - Error on total polarization charges = 0.01830 - SCF Done: E(RB3LYP) = -917.215401461 A.U. after 9 cycles - NFock= 9 Conv=0.60D-08 -V/T= 2.0095 - KE= 9.085630584209D+02 PE=-3.720072941314D+03 EE= 1.116309447299D+03 - Leave Link 502 at Mon Mar 18 18:04:49 2024, MaxMem= 13421772800 cpu: 358.3 elap: 14.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 267 - Leave Link 701 at Mon Mar 18 18:04:50 2024, MaxMem= 13421772800 cpu: 39.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:04:51 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:04:52 2024, MaxMem= 13421772800 cpu: 52.9 elap: 1.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.60514272D+00 6.44252713D+00-1.69771513D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001299344 -0.000699464 0.001357837 - 2 1 -0.003318243 0.000721489 0.002492256 - 3 1 -0.000107773 0.000149023 -0.000422033 - 4 8 -0.000302082 -0.000827060 0.000727171 - 5 1 -0.000111706 0.003092795 -0.001535666 - 6 1 0.000079419 -0.000018085 0.000175563 - 7 8 0.001319674 -0.005188136 0.005747772 - 8 1 -0.002585014 -0.000351462 -0.001686600 - 9 1 0.000727065 0.002703610 -0.002765669 - 10 8 0.003067781 0.004518942 -0.003856539 - 11 1 -0.002491319 -0.001366903 -0.000848043 - 12 1 -0.000849739 -0.001484400 0.001593625 - 13 8 -0.001546686 0.000512872 0.000635415 - 14 1 0.000992427 -0.000617112 -0.000060502 - 15 1 0.000266895 0.000423614 -0.000265645 - 16 8 -0.000203782 -0.002521327 0.000148132 - 17 1 -0.001290306 0.000532834 -0.002515678 - 18 1 0.001443220 0.001961015 0.004257232 - 19 8 0.004530874 -0.000808973 -0.003117413 - 20 1 -0.000605598 0.000409388 -0.000031150 - 21 1 0.000512707 0.000639623 0.000123783 - 22 8 -0.000160291 0.000213778 -0.001443929 - 23 1 0.001903381 -0.000814178 0.000227672 - 24 1 0.000430670 0.000278204 0.001015851 - 25 8 0.005271715 0.007642619 0.000047993 - 26 1 -0.000918790 0.001011637 -0.003014941 - 27 1 -0.001805645 -0.005431143 0.000612333 - 28 8 -0.002951443 -0.002515607 0.003225492 - 29 1 0.000105477 -0.002262929 0.000039009 - 30 1 0.001954651 0.000098160 -0.003167264 - 31 8 -0.002508071 0.000300390 0.000981437 - 32 1 -0.001454504 0.000165635 -0.000990576 - 33 1 0.002181936 0.000437822 0.001303901 - 34 8 0.004545188 -0.000207876 0.003919751 - 35 1 0.000227178 -0.001557005 -0.005314345 - 36 1 -0.005049923 0.000858208 0.002403766 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007642619 RMS 0.002267150 - Leave Link 716 at Mon Mar 18 18:04:53 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006260315 RMS 0.001282693 - Search for a local minimum. - Step number 22 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12827D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 21 22 - DE= -3.12D-03 DEPred=-2.75D-03 R= 1.14D+00 - TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 4.2426D+00 1.8429D+00 - Trust test= 1.14D+00 RLast= 6.14D-01 DXMaxT set to 2.52D+00 - ITU= 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00002 0.00028 0.00103 0.00302 0.00317 - Eigenvalues --- 0.00379 0.00398 0.00483 0.00519 0.00602 - Eigenvalues --- 0.00688 0.00740 0.00772 0.00789 0.00810 - Eigenvalues --- 0.00882 0.00956 0.01033 0.01185 0.01231 - Eigenvalues --- 0.01296 0.01406 0.01426 0.01443 0.01475 - Eigenvalues --- 0.01539 0.01645 0.01908 0.02333 0.02505 - Eigenvalues --- 0.03318 0.03434 0.04148 0.04700 0.04729 - Eigenvalues --- 0.04894 0.05144 0.05567 0.05754 0.06098 - Eigenvalues --- 0.06582 0.06729 0.06945 0.07133 0.07489 - Eigenvalues --- 0.07755 0.08246 0.08959 0.09449 0.09664 - Eigenvalues --- 0.10008 0.10348 0.10824 0.11059 0.11636 - Eigenvalues --- 0.12699 0.13184 0.13854 0.14310 0.14463 - Eigenvalues --- 0.14788 0.15200 0.15562 0.15998 0.16084 - Eigenvalues --- 0.16163 0.16266 0.16437 0.16886 0.17153 - Eigenvalues --- 0.18046 0.18580 0.18903 0.19254 0.22892 - Eigenvalues --- 0.24403 0.32368 0.40578 0.42003 0.43680 - Eigenvalues --- 0.45649 0.48038 0.50072 0.50490 0.50986 - Eigenvalues --- 0.51410 0.52458 0.53108 0.53141 0.53327 - Eigenvalues --- 0.53374 0.53377 0.53379 0.53387 0.53424 - Eigenvalues --- 0.53518 0.54197 0.54516 0.59166 0.60715 - Eigenvalues --- 0.67321 0.81105 - RFO step: Lambda=-4.86256909D-03 EMin= 2.05468249D-05 - Quartic linear search produced a step of 1.22611. - Iteration 1 RMS(Cart)= 0.22180056 RMS(Int)= 0.02496050 - Iteration 2 RMS(Cart)= 0.02902215 RMS(Int)= 0.00274995 - Iteration 3 RMS(Cart)= 0.00071641 RMS(Int)= 0.00255114 - Iteration 4 RMS(Cart)= 0.00001705 RMS(Int)= 0.00255114 - Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00255114 - ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85914 -0.00216 0.00639 0.00211 0.00746 1.86661 - R2 1.83337 -0.00220 -0.00044 -0.00820 -0.00803 1.82534 - R3 3.78227 -0.00297 -0.11897 -0.06093 -0.17990 3.60237 - R4 3.35807 0.00147 -0.14072 -0.00497 -0.14644 3.21162 - R5 4.86618 -0.00111 -0.05581 -0.04218 -0.09834 4.76784 - R6 4.93118 -0.00137 -0.01796 -0.03538 -0.05297 4.87821 - R7 1.83910 0.00093 0.00203 0.00043 0.00371 1.84280 - R8 1.83948 -0.00096 0.00246 -0.00296 -0.00047 1.83901 - R9 3.77971 -0.00151 -0.06365 -0.02966 -0.09187 3.68784 - R10 4.46808 0.00011 -0.00650 -0.01359 -0.01898 4.44910 - R11 4.46611 -0.00108 -0.04015 -0.03368 -0.07925 4.38687 - R12 4.52768 -0.00057 -0.08540 -0.04220 -0.12232 4.40536 - R13 1.84122 -0.00306 0.00780 -0.00218 0.00638 1.84760 - R14 1.84011 -0.00285 0.00071 0.00268 0.00238 1.84249 - R15 6.55912 0.00094 0.03185 -0.00310 0.02704 6.58616 - R16 5.29202 0.00068 0.05815 0.01628 0.07505 5.36707 - R17 1.84007 -0.00280 0.00266 -0.00076 0.00190 1.84197 - R18 1.83070 0.00231 0.00579 0.00280 0.01193 1.84264 - R19 4.15397 -0.00125 -0.09541 -0.05263 -0.14838 4.00559 - R20 3.73851 -0.00155 -0.08508 -0.03774 -0.12107 3.61745 - R21 5.08154 -0.00035 -0.09382 -0.06969 -0.16590 4.91564 - R22 1.85563 0.00088 0.00944 0.00354 0.01289 1.86852 - R23 1.83304 -0.00055 0.00145 -0.00199 -0.00055 1.83249 - R24 4.15112 0.00009 -0.05039 -0.00481 -0.05737 4.09375 - R25 1.85192 -0.00395 0.01144 -0.00316 0.00778 1.85970 - R26 1.86184 -0.00193 0.00558 -0.00706 0.00363 1.86547 - R27 4.23055 -0.00059 -0.17231 -0.04342 -0.21536 4.01518 - R28 1.83679 -0.00031 0.00244 -0.00099 0.00092 1.83771 - R29 1.83865 -0.00036 0.00301 0.00009 0.00394 1.84259 - R30 3.49891 0.00049 -0.11728 -0.01341 -0.12883 3.37008 - R31 4.49908 0.00052 -0.03026 -0.01335 -0.04537 4.45371 - R32 1.84528 -0.00021 -0.00211 0.00346 0.00134 1.84662 - R33 1.83460 -0.00099 0.00252 -0.00174 0.00077 1.83537 - R34 1.85234 -0.00120 0.01211 -0.00031 0.01180 1.86414 - R35 1.84469 -0.00559 0.00794 -0.01338 -0.00544 1.83926 - R36 5.91361 0.00258 0.00294 -0.01757 -0.01641 5.89720 - R37 5.49050 0.00180 -0.00333 -0.02608 -0.02760 5.46290 - R38 1.84734 -0.00126 -0.00046 0.00001 -0.00014 1.84720 - R39 1.83800 -0.00217 0.00037 0.00306 0.00343 1.84143 - R40 1.85183 0.00154 -0.00148 0.00509 0.00361 1.85544 - R41 1.82711 0.00241 -0.00736 0.00423 -0.00313 1.82398 - R42 1.86192 -0.00626 0.02224 -0.00672 0.01552 1.87744 - R43 1.84372 -0.00565 0.01358 -0.00769 0.00589 1.84960 - A1 1.86626 -0.00012 0.02099 0.00509 0.02469 1.89094 - A2 2.37184 0.00055 0.03675 0.03009 0.06729 2.43913 - A3 2.02865 -0.00039 -0.05016 -0.03589 -0.08612 1.94253 - A4 2.84602 0.00128 0.05012 0.02891 0.08351 2.92953 - A5 2.89117 0.00117 -0.03855 -0.01049 -0.04788 2.84329 - A6 2.46823 -0.00059 0.02589 -0.00090 0.02345 2.49168 - A7 1.33489 0.00036 0.02452 0.00717 0.03447 1.36937 - A8 3.13693 -0.00107 -0.00234 -0.02188 -0.02471 3.11222 - A9 1.81111 0.00065 -0.02220 0.01365 -0.00984 1.80127 - A10 1.94664 -0.00099 -0.01553 -0.02199 -0.03925 1.90739 - A11 2.51240 0.00039 0.02429 0.00760 0.02602 2.53842 - A12 3.00064 0.00020 0.02633 0.00104 0.02830 3.02895 - A13 2.38947 -0.00009 0.02921 0.00712 0.03367 2.42314 - A14 0.79780 0.00004 -0.03626 -0.00459 -0.03970 0.75810 - A15 1.81323 0.00084 0.00019 0.00869 0.00746 1.82069 - A16 1.35850 0.00023 0.02272 0.01082 0.03259 1.39109 - A17 3.11145 -0.00107 -0.02291 -0.01951 -0.04019 3.07127 - A18 1.72808 0.00015 -0.02465 -0.00964 -0.03317 1.69491 - A19 1.38598 -0.00057 -0.05364 -0.02225 -0.07574 1.31023 - A20 1.84988 -0.00092 0.01570 0.00345 0.01973 1.86961 - A21 2.00755 0.00012 -0.02961 -0.00603 -0.03491 1.97263 - A22 2.09681 0.00035 -0.02199 0.00758 -0.01484 2.08197 - A23 1.92177 0.00168 0.05079 0.02427 0.07290 1.99466 - A24 1.24646 0.00090 0.01477 0.02180 0.03758 1.28403 - A25 1.84685 -0.00008 0.00347 0.00242 0.00589 1.85274 - A26 1.86927 -0.00051 -0.04942 -0.01741 -0.06320 1.80608 - A27 1.56991 -0.00023 0.00699 -0.00357 0.00510 1.57500 - A28 2.57928 0.00122 0.03536 0.02588 0.06150 2.64077 - A29 2.02016 -0.00086 -0.03528 -0.01417 -0.04793 1.97224 - A30 2.46814 0.00095 0.04149 0.01033 0.04206 2.51020 - A31 1.79272 -0.00007 -0.00098 0.00537 0.00795 1.80067 - A32 2.65161 -0.00017 -0.04883 -0.02894 -0.07841 2.57320 - A33 0.98914 -0.00042 -0.08391 -0.02442 -0.10253 0.88661 - A34 2.13237 0.00025 -0.03638 -0.01485 -0.04461 2.08776 - A35 2.03811 0.00104 0.02958 0.01714 0.04114 2.07926 - A36 1.20534 0.00126 0.06904 0.03002 0.09486 1.30020 - A37 2.01359 0.00034 0.02672 0.01503 0.03494 2.04853 - A38 1.81962 0.00090 0.01168 0.01376 0.02723 1.84685 - A39 1.89553 -0.00162 -0.10379 -0.03444 -0.13729 1.75825 - A40 1.05198 -0.00083 -0.00634 0.00080 -0.00369 1.04829 - A41 1.42409 0.00084 -0.03352 -0.00351 -0.03876 1.38534 - A42 2.91699 -0.00108 -0.01454 0.00531 -0.01162 2.90537 - A43 1.83483 0.00002 0.00345 0.00342 0.00538 1.84020 - A44 1.95672 0.00026 0.01650 0.00515 0.02256 1.97928 - A45 2.10770 0.00051 0.01127 0.00128 0.01000 2.11770 - A46 1.82915 0.00085 -0.00475 0.00500 0.00026 1.82942 - A47 2.00134 -0.00022 0.01355 -0.00726 -0.00274 1.99861 - A48 1.79412 -0.00060 0.00125 0.02772 0.02745 1.82157 - A49 1.89189 0.00088 0.02433 0.00559 0.02948 1.92137 - A50 1.61903 0.00039 0.02635 -0.01096 0.01419 1.63323 - A51 2.59545 -0.00010 -0.02736 -0.03194 -0.05848 2.53697 - A52 2.84482 -0.00008 -0.01154 -0.01088 -0.02474 2.82008 - A53 2.78339 0.00154 0.03617 0.03194 0.06586 2.84924 - A54 1.83404 -0.00033 0.00023 -0.01125 -0.00752 1.82652 - A55 1.85464 0.00031 0.04553 0.02841 0.07394 1.92858 - A56 2.78688 -0.00102 -0.04815 -0.03057 -0.07874 2.70814 - A57 1.86568 -0.00028 0.01490 0.00486 0.01976 1.88544 - A58 2.82553 0.00091 -0.03173 -0.01176 -0.04315 2.78238 - A59 2.54550 0.00081 -0.02718 -0.01154 -0.04046 2.50504 - A60 1.85525 -0.00072 -0.00381 -0.00067 -0.00448 1.85076 - A61 1.68089 -0.00166 0.00984 -0.01341 -0.00323 1.67766 - A62 2.73131 -0.00141 -0.06233 -0.02451 -0.08748 2.64383 - A63 1.71659 -0.00064 0.03565 0.00695 0.04500 1.76159 - A64 2.63298 -0.00069 -0.03020 -0.01127 -0.03706 2.59592 - A65 1.05931 0.00025 -0.07308 -0.01076 -0.08509 0.97422 - A66 3.75775 -0.00034 -0.03773 -0.00834 -0.04909 3.70866 - A67 3.14271 0.00005 0.00235 0.00819 0.01730 3.16000 - A68 3.07359 -0.00038 -0.05829 -0.04188 -0.09897 2.97462 - A69 3.03578 0.00066 -0.06452 0.01641 -0.04653 2.98925 - D1 2.99089 0.00131 -0.04070 -0.01477 -0.05181 2.93908 - D2 0.05972 0.00116 -0.07679 -0.00488 -0.08286 -0.02314 - D3 1.14286 -0.00060 -0.00150 -0.01853 -0.01988 1.12298 - D4 3.07708 -0.00061 -0.02776 -0.05220 -0.08020 2.99688 - D5 -2.16151 -0.00036 0.03831 -0.01813 0.01886 -2.14265 - D6 -0.22729 -0.00037 0.01205 -0.05180 -0.04146 -0.26874 - D7 -0.06874 0.00376 0.09154 0.13915 0.23160 0.16286 - D8 -3.12619 0.00068 0.05214 0.06311 0.11521 -3.01098 - D9 -2.98569 0.00357 0.04435 0.14534 0.18973 -2.79596 - D10 0.24005 0.00048 0.00496 0.06929 0.07334 0.31338 - D11 -3.00019 -0.00031 -0.08109 -0.01735 -0.09727 -3.09747 - D12 2.58951 -0.00008 -0.12413 -0.03717 -0.16092 2.42860 - D13 -1.69108 0.00069 -0.09996 -0.01673 -0.11676 -1.80784 - D14 0.37621 0.00067 -0.07793 -0.02669 -0.10494 0.27127 - D15 -0.89044 -0.00060 0.07865 0.02698 0.10441 -0.78603 - D16 2.58021 -0.00042 -0.02806 -0.04758 -0.07531 2.50490 - D17 0.24091 -0.00102 0.00019 0.03041 0.03041 0.27131 - D18 -1.92833 -0.00060 -0.13709 -0.07136 -0.20898 -2.13732 - D19 1.21171 -0.00096 -0.13758 -0.07830 -0.21192 0.99979 - D20 1.33416 -0.00032 0.07892 0.05569 0.13447 1.46863 - D21 -3.11781 -0.00009 0.09698 0.07737 0.17468 -2.94313 - D22 -1.47802 -0.00006 -0.02771 -0.01723 -0.04465 -1.52267 - D23 0.35320 0.00017 -0.00965 0.00445 -0.00444 0.34876 - D24 1.73158 0.00031 0.03058 0.02465 0.05432 1.78590 - D25 -2.72038 0.00054 0.04864 0.04632 0.09453 -2.62586 - D26 -1.54461 0.00014 -0.03904 -0.02406 -0.06551 -1.61012 - D27 1.81137 -0.00008 -0.07171 -0.07879 -0.14845 1.66292 - D28 2.18432 0.00115 0.06208 0.05998 0.12580 2.31012 - D29 -0.95523 -0.00046 -0.02406 0.00228 -0.02415 -0.97938 - D30 1.70181 0.00055 -0.00626 0.02079 0.01644 1.71825 - D31 -2.92300 -0.00047 -0.02601 -0.01898 -0.04391 -2.96691 - D32 -0.26596 0.00054 -0.00821 -0.00048 -0.00332 -0.26928 - D33 1.49886 0.00004 0.04676 0.01570 0.06364 1.56250 - D34 -1.72941 0.00045 0.12134 0.04589 0.16732 -1.56210 - D35 -1.83353 0.00034 0.07610 0.01737 0.09763 -1.73589 - D36 1.22139 0.00074 0.15068 0.04755 0.20131 1.42269 - D37 3.04539 0.00007 0.00463 0.00370 0.00430 3.04969 - D38 -0.09621 0.00007 0.00510 0.00442 0.00887 -0.08733 - D39 1.79728 -0.00041 0.06075 0.02594 0.09218 1.88945 - D40 -1.34416 -0.00054 0.02104 0.00242 0.02802 -1.31614 - D41 -2.09378 0.00003 0.02726 0.00083 0.02898 -2.06479 - D42 0.32020 -0.00000 -0.01153 -0.01365 -0.02420 0.29600 - D43 2.28963 -0.00022 0.01740 -0.00740 0.01122 2.30085 - D44 -0.66450 -0.00069 -0.13293 -0.02868 -0.16161 -0.82611 - D45 1.04766 0.00016 0.06686 0.02419 0.09217 1.13983 - D46 -2.82154 0.00013 0.02808 0.00971 0.03899 -2.78256 - D47 -0.85212 -0.00009 0.05701 0.01595 0.07441 -0.77771 - D48 2.47694 -0.00056 -0.09333 -0.00532 -0.09842 2.37852 - D49 0.40088 -0.00004 -0.01570 -0.01809 -0.03251 0.36836 - D50 2.26271 0.00037 -0.06757 -0.01170 -0.07848 2.18423 - D51 -1.93223 0.00050 -0.02928 0.00673 -0.02232 -1.95455 - D52 0.25004 -0.00032 -0.05282 -0.02885 -0.07984 0.17020 - D53 -1.95268 -0.00033 0.03492 0.00960 0.04610 -1.90658 - D54 -2.15052 -0.00009 0.06553 0.01223 0.07647 -2.07405 - D55 -0.05528 0.00020 0.01113 0.01225 0.02641 -0.02887 - D56 -0.25312 0.00044 0.04174 0.01487 0.05678 -0.19634 - D57 -2.02525 0.00012 0.00743 0.01074 0.01948 -2.00577 - D58 2.17909 0.00016 0.04413 0.02136 0.06417 2.24325 - D59 0.57946 -0.00049 0.01655 0.00511 0.01180 0.59125 - D60 2.37545 0.00052 0.02759 0.02311 0.04854 2.42399 - D61 2.73280 -0.00077 -0.03762 -0.01200 -0.05498 2.67782 - D62 -1.75439 0.00024 -0.02658 0.00599 -0.01824 -1.77263 - D63 2.84736 0.00058 0.08727 0.02756 0.10922 2.95658 - D64 -0.23885 0.00026 0.03493 0.00765 0.04354 -0.19531 - D65 -1.04717 -0.00056 -0.13142 -0.03902 -0.17647 -1.22365 - D66 -3.01001 -0.00023 -0.05250 -0.00547 -0.06363 -3.07364 - D67 2.01439 -0.00021 -0.06500 -0.01180 -0.08038 1.93401 - D68 0.05155 0.00011 0.01392 0.02174 0.03246 0.08402 - D69 -1.10491 -0.00027 0.07063 -0.00561 0.06143 -1.04348 - D70 -0.81836 0.00013 0.07917 0.00430 0.07818 -0.74017 - D71 1.94666 -0.00044 0.06632 -0.01005 0.05510 2.00175 - D72 0.04388 -0.00022 -0.02673 -0.03129 -0.05814 -0.01426 - D73 0.33044 0.00017 -0.01819 -0.02138 -0.04138 0.28905 - D74 3.09545 -0.00040 -0.03105 -0.03573 -0.06447 3.03098 - D75 0.63309 0.00083 0.08011 0.03832 0.12007 0.75316 - D76 -0.12491 0.00018 0.00372 0.00531 0.00898 -0.11593 - D77 -1.36074 -0.00045 0.05067 0.01170 0.06356 -1.29718 - D78 2.81504 -0.00090 -0.02717 0.00760 -0.02123 2.79381 - D79 -0.86550 -0.00052 -0.02402 -0.00202 -0.02686 -0.89236 - D80 -2.21501 0.00022 0.11858 0.01715 0.13579 -2.07922 - D81 -3.11114 0.00011 0.01261 0.00149 0.01441 -3.09672 - D82 1.63811 -0.00060 -0.01192 -0.03755 -0.04700 1.59111 - D83 0.72796 0.00115 -0.06269 0.01229 -0.05131 0.67665 - D84 -2.33097 -0.00313 -0.00237 -0.02268 -0.02493 -2.35590 - D85 -0.49289 0.00403 -0.01696 0.07167 0.05561 -0.43728 - D86 2.23607 0.00164 0.11257 0.12923 0.24194 2.47801 - D87 0.27440 0.00096 -0.00212 0.03119 0.02852 0.30292 - D88 -2.95726 -0.00109 -0.04230 -0.03359 -0.07733 -3.03459 - D89 -2.29723 -0.00056 -0.09870 -0.04630 -0.14356 -2.44079 - D90 2.50644 -0.00039 -0.02054 -0.01776 -0.03597 2.47047 - D91 3.12426 0.00021 -0.02661 0.00045 -0.02816 3.09611 - D92 2.28049 -0.00012 0.00508 -0.01648 -0.01173 2.26876 - Item Value Threshold Converged? - Maximum Force 0.006260 0.000450 NO - RMS Force 0.001283 0.000300 NO - Maximum Displacement 1.164402 0.001800 NO - RMS Displacement 0.236095 0.001200 NO - Predicted change in Energy=-3.499404D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:04:53 2024, MaxMem= 13421772800 cpu: 2.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.774347 3.448160 -0.124231 - 2 1 0 0.064938 3.582494 -0.627455 - 3 1 0 -1.076161 2.542673 -0.272638 - 4 8 0 -1.224521 0.024165 -0.300882 - 5 1 0 -0.295716 0.167822 -0.560961 - 6 1 0 -1.310017 -0.945208 -0.308103 - 7 8 0 1.409558 0.726351 -2.006986 - 8 1 0 2.249670 0.807415 -1.513473 - 9 1 0 1.339310 -0.224941 -2.208826 - 10 8 0 1.001447 -4.653367 1.967693 - 11 1 0 1.668313 -4.322821 2.597074 - 12 1 0 0.324796 -5.124996 2.487785 - 13 8 0 -2.488134 -3.321757 -0.941304 - 14 1 0 -1.572065 -3.235811 -0.579214 - 15 1 0 -3.001529 -3.793355 -0.267240 - 16 8 0 0.060559 -2.828648 -0.214646 - 17 1 0 0.229488 -3.136050 0.704834 - 18 1 0 0.573784 -3.468705 -0.763663 - 19 8 0 1.455488 4.160671 -1.415137 - 20 1 0 2.271880 3.640871 -1.320157 - 21 1 0 1.247258 4.145127 -2.367574 - 22 8 0 -3.569625 1.180266 1.007328 - 23 1 0 -2.823588 0.806296 0.498928 - 24 1 0 -4.245881 1.385823 0.341199 - 25 8 0 -1.615297 7.291897 0.483320 - 26 1 0 -0.656187 7.175904 0.283912 - 27 1 0 -1.774284 8.244107 0.359553 - 28 8 0 -2.851496 4.582375 1.415443 - 29 1 0 -2.068481 4.459587 0.843335 - 30 1 0 -2.986726 3.714661 1.837732 - 31 8 0 1.304645 6.701658 -0.443756 - 32 1 0 1.573948 5.798938 -0.720547 - 33 1 0 2.089360 7.161644 -0.120864 - 34 8 0 1.489603 -4.981911 -0.797689 - 35 1 0 1.537913 -5.106259 0.186814 - 36 1 0 2.404637 -5.087095 -1.128804 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.987765 0.000000 - 3 H 0.965931 1.584055 0.000000 - 4 O 3.457977 3.798824 2.523032 0.000000 - 5 H 3.343716 3.434309 2.516374 0.975170 0.000000 - 6 H 4.429721 4.742634 3.495891 0.973162 1.526951 - 7 O 3.965155 3.445093 3.533524 3.215933 2.304540 - 8 H 4.248319 3.641311 3.951196 3.762162 2.792016 - 9 H 4.722791 4.315243 4.152470 3.205547 2.354365 - 10 O 8.553615 8.685692 7.817834 5.655145 5.596479 - 11 H 8.588377 8.686910 7.931102 5.971844 5.830649 - 12 H 9.029382 9.251628 8.268963 6.057301 6.139528 - 13 O 7.031106 7.367861 6.068964 3.633463 4.138662 - 14 H 6.746764 7.012232 5.807821 3.290243 3.635123 - 15 H 7.577620 7.996007 6.622108 4.210979 4.806102 - 16 O 6.332736 6.424420 5.490590 3.130081 3.037383 - 17 H 6.711695 6.851344 5.908305 3.621128 3.576821 - 18 H 7.075970 7.070848 6.253006 3.955781 3.744522 - 19 O 2.673252 1.699518 3.214416 5.053187 4.442879 - 20 H 3.278243 2.313835 3.675964 5.132670 4.385316 - 21 H 3.099232 2.177717 3.514953 5.230988 4.632879 - 22 O 3.773240 4.653307 3.116380 2.923611 3.768694 - 23 H 3.401052 4.161682 2.581437 1.951523 2.814454 - 24 H 4.064653 4.934249 3.429609 3.375648 4.230983 - 25 O 3.981285 4.220981 4.839140 7.320356 7.320127 - 26 H 3.751882 3.776666 4.685398 7.198080 7.068023 - 27 H 4.922909 5.107597 5.778701 8.264736 8.261954 - 28 O 2.823400 3.698484 3.187761 5.135183 5.470509 - 29 H 1.906293 2.735689 2.429950 4.657733 4.851184 - 30 H 2.968996 3.925209 3.078551 4.615062 5.057205 - 31 O 3.874216 3.361517 4.795276 7.141849 6.727993 - 32 H 3.375832 2.682983 4.222199 6.430828 5.935535 - 33 H 4.689435 4.143095 5.601648 7.871329 7.402420 - 34 O 8.754719 8.683760 7.967320 5.716124 5.455562 - 35 H 8.866870 8.850261 8.096335 5.847233 5.633586 - 36 H 9.163279 8.993737 8.429847 6.323070 5.935360 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.616131 0.000000 - 8 H 4.146804 0.977709 0.000000 - 9 H 3.339232 0.975003 1.542086 0.000000 - 10 O 4.926719 6.701193 6.595204 6.096590 0.000000 - 11 H 5.358990 6.838016 6.599537 6.324360 0.974726 - 12 H 5.287743 7.457743 7.410041 6.862793 0.975083 - 13 O 2.727067 5.719691 6.310645 5.083917 4.734198 - 14 H 2.321429 5.160169 5.641470 4.494116 3.888337 - 15 H 3.312827 6.550736 7.091916 5.945268 4.664587 - 16 O 2.331214 4.203605 4.438481 3.520120 2.996243 - 17 H 2.862850 4.864635 4.955093 4.265639 2.119665 - 18 H 3.181868 4.454533 4.653602 3.632703 3.007760 - 19 O 5.911307 3.485248 3.447423 4.458367 9.451823 - 20 H 5.906468 3.116049 2.840130 4.074791 9.012122 - 21 H 6.057440 3.441568 3.588125 4.373919 9.811649 - 22 O 3.369544 5.838184 6.352768 6.034559 7.473171 - 23 H 2.451522 4.919911 5.457812 5.071992 6.826132 - 24 H 3.804549 6.158966 6.779864 6.347562 8.164052 - 25 O 8.280667 7.645768 7.808564 8.513531 12.318281 - 26 H 8.168869 7.149283 7.227188 8.060289 12.062940 - 27 H 9.225227 8.500236 8.660532 9.381674 13.290433 - 28 O 5.991740 6.688687 6.989333 7.335426 10.022429 - 29 H 5.577892 5.844497 6.126936 6.547788 9.681662 - 30 H 5.397253 6.560424 6.863126 7.114048 9.270723 - 31 O 8.082661 6.177296 6.064608 7.148038 11.612217 - 32 H 7.346486 5.235751 5.099082 6.209440 10.807639 - 33 H 8.792717 6.740370 6.507019 7.712574 12.047411 - 34 O 4.936855 5.835500 5.882716 4.964137 2.827291 - 35 H 5.066557 6.232863 6.194281 5.441122 1.914271 - 36 H 5.623827 5.963014 5.909080 5.093320 3.427150 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.568587 0.000000 - 13 O 5.549622 4.787787 0.000000 - 14 H 4.665881 4.071067 0.988776 0.000000 - 15 H 5.503822 4.519721 0.969712 1.565743 0.000000 - 16 O 3.566958 3.556145 2.695743 1.721672 3.210890 - 17 H 2.656917 2.672808 3.182724 2.214572 3.437507 - 18 H 3.636215 3.657486 3.070586 2.166317 3.624183 - 19 O 9.386840 10.135821 8.471329 8.035720 9.189624 - 20 H 8.895470 9.753562 8.442716 7.912880 9.175249 - 21 H 9.825027 10.505266 8.470051 8.100929 9.245706 - 22 O 7.761910 7.557420 5.023446 5.099912 5.165672 - 23 H 7.133528 7.003435 4.384931 4.366616 4.666419 - 24 H 8.523806 8.239519 5.186116 5.418113 5.361202 - 25 O 12.253641 12.726393 10.744350 10.581280 11.196776 - 26 H 11.957202 12.535211 10.726513 10.487499 11.230718 - 27 H 13.220652 13.699212 11.660661 11.520013 12.116083 - 28 O 10.056214 10.269946 8.256004 8.169433 8.544401 - 29 H 9.704118 10.014800 7.994396 7.841507 8.379439 - 30 H 9.319179 9.461938 7.581743 7.493461 7.797527 - 31 O 11.441941 12.223901 10.728540 10.346357 11.345465 - 32 H 10.652019 11.453650 9.986807 9.567866 10.637319 - 33 H 11.809208 12.683858 11.468578 11.032824 12.081001 - 34 O 3.462767 3.488781 4.312671 3.531346 4.675929 - 35 H 2.537741 2.601244 4.546004 3.709089 4.747254 - 36 H 3.874075 4.172157 5.204881 4.420798 5.625183 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.984112 0.000000 - 18 H 0.987164 1.544565 0.000000 - 19 O 7.227557 7.696720 7.707736 0.000000 - 20 H 6.925804 7.361971 7.330708 0.972475 0.000000 - 21 H 7.394382 7.968129 7.810028 0.975058 1.549582 - 22 O 5.544623 5.758068 6.474348 6.324785 6.752402 - 23 H 4.694711 4.990568 5.604633 5.764197 6.108001 - 24 H 6.051128 6.372479 6.929382 6.579522 7.094121 - 25 O 10.282076 10.592185 11.051588 4.778957 5.629623 - 26 H 10.042576 10.358474 10.766519 4.054327 4.862414 - 27 H 11.238427 11.560376 11.998541 5.500490 6.354734 - 28 O 8.127762 8.340954 9.016703 5.171086 5.883784 - 29 H 7.666192 7.936848 8.510101 4.196237 4.918305 - 30 H 7.504205 7.652433 8.428833 5.523888 6.134382 - 31 O 9.613894 9.962716 10.201606 2.724508 3.327467 - 32 H 8.773910 9.147311 9.321555 1.783369 2.346037 - 33 H 10.194644 10.496829 10.757067 3.329080 3.723904 - 34 O 2.649273 2.693078 1.769089 9.163472 8.673944 - 35 H 2.744314 2.421166 2.124743 9.404735 8.906288 - 36 H 3.380971 3.449649 2.470736 9.300755 8.731073 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.586556 0.000000 - 23 H 5.994699 0.977188 0.000000 - 24 H 6.717573 0.971238 1.543906 0.000000 - 25 O 5.120935 6.437858 6.597214 6.466985 0.000000 - 26 H 4.454110 6.705156 6.731698 6.812798 0.986463 - 27 H 5.776553 7.317151 7.512755 7.290075 0.973292 - 28 O 5.594836 3.500945 3.885814 3.649145 3.120665 - 29 H 4.626332 3.610300 3.746376 3.800163 2.890842 - 30 H 5.983019 2.729926 3.205869 3.041146 4.063480 - 31 O 3.200034 7.506658 7.258529 7.725451 3.119921 - 32 H 2.356802 7.125589 6.764016 7.380602 3.721492 - 33 H 3.854377 8.311065 8.056777 8.585388 3.755860 - 34 O 9.264237 8.174736 7.334042 8.645280 12.725084 - 35 H 9.601954 8.141289 7.353803 8.696162 12.796286 - 36 H 9.386586 8.918222 8.044619 9.396220 13.114810 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.548198 0.000000 - 28 O 3.581359 3.960249 0.000000 - 29 H 3.112219 3.826642 0.977495 0.000000 - 30 H 4.452636 4.916392 0.974445 1.544963 0.000000 - 31 O 2.144591 3.536135 5.022099 4.249878 5.704664 - 32 H 2.806862 4.284404 5.062315 4.184122 5.629275 - 33 H 2.775261 4.041072 5.781429 5.051578 6.440841 - 34 O 12.393012 13.671858 10.733996 10.222270 10.129824 - 35 H 12.476980 13.756190 10.707291 10.244145 10.050200 - 36 H 12.717922 14.049894 11.295963 10.725542 10.739555 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981856 0.000000 - 33 H 0.965207 1.575513 0.000000 - 34 O 11.690392 10.781455 12.177181 0.000000 - 35 H 11.827042 10.942939 12.284145 0.993501 0.000000 - 36 H 11.859762 10.925311 12.294184 0.978768 1.575573 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.32D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.486660 -0.141411 0.056559 - 2 1 0 2.555150 0.832207 0.208405 - 3 1 0 1.609119 -0.431809 0.336937 - 4 8 0 -0.889085 -0.742901 0.503947 - 5 1 0 -0.819603 0.223850 0.396617 - 6 1 0 -1.848370 -0.890274 0.575352 - 7 8 0 -0.393903 2.380429 1.088609 - 8 1 0 -0.383022 2.980362 0.316679 - 9 1 0 -1.335528 2.320843 1.334420 - 10 8 0 -5.740891 0.131433 -2.266645 - 11 1 0 -5.467984 0.538783 -3.109070 - 12 1 0 -6.158758 -0.722630 -2.482863 - 13 8 0 -4.119376 -1.919054 1.680356 - 14 1 0 -4.109165 -1.199612 1.002140 - 15 1 0 -4.551057 -2.679273 1.260761 - 16 8 0 -3.836555 0.205543 0.045385 - 17 1 0 -4.160671 -0.002449 -0.860245 - 18 1 0 -4.513444 0.837769 0.386859 - 19 8 0 3.022866 2.454217 0.405094 - 20 1 0 2.438534 3.136390 0.032396 - 21 1 0 3.028404 2.614458 1.366879 - 22 8 0 0.446438 -3.314898 0.118315 - 23 1 0 0.015821 -2.462847 0.326820 - 24 1 0 0.708804 -3.678046 0.980052 - 25 8 0 6.382928 -0.864253 -0.327146 - 26 1 0 6.190893 0.088988 -0.493164 - 27 1 0 7.345397 -0.895694 -0.185853 - 28 8 0 3.777738 -2.553083 -0.642403 - 29 1 0 3.594786 -1.624747 -0.397011 - 30 1 0 2.921873 -2.898718 -0.954771 - 31 8 0 5.563386 2.139435 -0.527439 - 32 1 0 4.643139 2.425502 -0.339415 - 33 1 0 5.957179 2.779261 -1.133388 - 34 8 0 -6.095379 1.587221 0.130978 - 35 1 0 -6.227606 1.256826 -0.796599 - 36 1 0 -6.272500 2.549429 0.103175 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5305160 0.1300061 0.1135501 - Leave Link 202 at Mon Mar 18 18:04:53 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 793.1101542690 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3495 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.16D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 198 - GePol: Fraction of low-weight points (<1% of avg) = 5.67% - GePol: Cavity surface area = 438.674 Ang**2 - GePol: Cavity volume = 382.471 Ang**3 - Leave Link 301 at Mon Mar 18 18:04:53 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.76D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:04:53 2024, MaxMem= 13421772800 cpu: 13.3 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:04:54 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999092 0.042565 -0.001212 -0.001600 Ang= 4.88 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.428949974940 - Leave Link 401 at Mon Mar 18 18:04:54 2024, MaxMem= 13421772800 cpu: 23.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36645075. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 874. - Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1617 600. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 874. - Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 96. - E= -917.169741290400 - DIIS: error= 6.01D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.169741290400 IErMin= 1 ErrMin= 6.01D-03 - ErrMax= 6.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.85D-02 - IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.567 Goal= None Shift= 0.000 - GapD= 0.567 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=8.95D-04 MaxDP=4.08D-02 OVMax= 4.66D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.94D-04 CP: 9.99D-01 - E= -917.214663038275 Delta-E= -0.044921747875 Rises=F Damp=F - DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.214663038275 IErMin= 2 ErrMin= 1.05D-03 - ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-04 BMatP= 2.85D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 - Coeff-Com: -0.260D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.258D-01 0.103D+01 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.82D-04 MaxDP=1.05D-02 DE=-4.49D-02 OVMax= 1.05D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.64D-04 CP: 1.00D+00 1.09D+00 - E= -917.214509251901 Delta-E= 0.000153786374 Rises=F Damp=F - DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.214663038275 IErMin= 2 ErrMin= 1.05D-03 - ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 7.35D-04 - IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 - Coeff-Com: -0.427D-01 0.618D+00 0.424D+00 - Coeff-En: 0.000D+00 0.549D+00 0.451D+00 - Coeff: -0.764D-02 0.562D+00 0.446D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=8.89D-05 MaxDP=7.36D-03 DE= 1.54D-04 OVMax= 8.18D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.52D-05 CP: 9.99D-01 1.10D+00 5.88D-01 - E= -917.215484152859 Delta-E= -0.000974900959 Rises=F Damp=F - DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.215484152859 IErMin= 4 ErrMin= 3.60D-04 - ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 7.35D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 - Coeff-Com: -0.124D-01 0.102D+00 0.183D+00 0.727D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.123D-01 0.102D+00 0.183D+00 0.728D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.56D-05 MaxDP=1.24D-03 DE=-9.75D-04 OVMax= 1.41D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.64D-06 CP: 9.99D-01 1.10D+00 6.64D-01 9.36D-01 - E= -917.215512474586 Delta-E= -0.000028321727 Rises=F Damp=F - DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.215512474586 IErMin= 5 ErrMin= 3.29D-05 - ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 3.88D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.232D-02 0.892D-02 0.445D-01 0.250D+00 0.699D+00 - Coeff: -0.232D-02 0.892D-02 0.445D-01 0.250D+00 0.699D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.18D-06 MaxDP=1.51D-04 DE=-2.83D-05 OVMax= 1.66D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.60D-06 CP: 9.99D-01 1.10D+00 6.68D-01 9.55D-01 8.44D-01 - E= -917.215512756409 Delta-E= -0.000000281823 Rises=F Damp=F - DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.215512756409 IErMin= 6 ErrMin= 2.36D-05 - ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 6.88D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.473D-03-0.928D-02-0.119D-02 0.360D-01 0.433D+00 0.541D+00 - Coeff: 0.473D-03-0.928D-02-0.119D-02 0.360D-01 0.433D+00 0.541D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.31D-06 MaxDP=6.62D-05 DE=-2.82D-07 OVMax= 6.73D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.74D-07 CP: 9.99D-01 1.10D+00 6.70D-01 9.61D-01 9.01D-01 - CP: 5.88D-01 - E= -917.215513001705 Delta-E= -0.000000245296 Rises=F Damp=F - DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.215513001705 IErMin= 7 ErrMin= 1.17D-06 - ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-10 BMatP= 3.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-03-0.297D-02-0.973D-03 0.793D-02 0.122D+00 0.160D+00 - Coeff-Com: 0.713D+00 - Coeff: 0.168D-03-0.297D-02-0.973D-03 0.793D-02 0.122D+00 0.160D+00 - Coeff: 0.713D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.23D-07 MaxDP=7.02D-06 DE=-2.45D-07 OVMax= 8.02D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.15D-07 CP: 9.99D-01 1.10D+00 6.70D-01 9.62D-01 9.04D-01 - CP: 5.93D-01 9.43D-01 - E= -917.215513002067 Delta-E= -0.000000000362 Rises=F Damp=F - DIIS: error= 8.98D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.215513002067 IErMin= 8 ErrMin= 8.98D-07 - ErrMax= 8.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 8.85D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.481D-04-0.738D-03-0.478D-03 0.598D-03 0.237D-01 0.336D-01 - Coeff-Com: 0.433D+00 0.510D+00 - Coeff: 0.481D-04-0.738D-03-0.478D-03 0.598D-03 0.237D-01 0.336D-01 - Coeff: 0.433D+00 0.510D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=5.40D-08 MaxDP=3.31D-06 DE=-3.62D-10 OVMax= 3.81D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.31D-08 CP: 9.99D-01 1.10D+00 6.70D-01 9.62D-01 9.05D-01 - CP: 5.95D-01 9.95D-01 6.84D-01 - E= -917.215513002422 Delta-E= -0.000000000355 Rises=F Damp=F - DIIS: error= 1.23D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.215513002422 IErMin= 9 ErrMin= 1.23D-07 - ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 4.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.515D-05 0.122D-03-0.252D-04-0.678D-03-0.692D-02-0.839D-02 - Coeff-Com: 0.474D-01 0.148D+00 0.820D+00 - Coeff: -0.515D-05 0.122D-03-0.252D-04-0.678D-03-0.692D-02-0.839D-02 - Coeff: 0.474D-01 0.148D+00 0.820D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=9.98D-09 MaxDP=5.51D-07 DE=-3.55D-10 OVMax= 6.45D-07 - - Error on total polarization charges = 0.01808 - SCF Done: E(RB3LYP) = -917.215513002 A.U. after 9 cycles - NFock= 9 Conv=0.10D-07 -V/T= 2.0095 - KE= 9.085899240208D+02 PE=-3.750623270989D+03 EE= 1.131707679697D+03 - Leave Link 502 at Mon Mar 18 18:05:09 2024, MaxMem= 13421772800 cpu: 361.3 elap: 14.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 261 - Leave Link 701 at Mon Mar 18 18:05:10 2024, MaxMem= 13421772800 cpu: 39.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:05:10 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:05:12 2024, MaxMem= 13421772800 cpu: 55.0 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.62015884D+00 6.22861688D+00-2.30465598D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000380805 0.003983299 0.002179292 - 2 1 -0.006227279 -0.002562114 0.003881912 - 3 1 0.000193114 -0.003987942 -0.001987505 - 4 8 0.001683970 -0.000817864 0.000151429 - 5 1 -0.000274871 0.003805825 -0.001640710 - 6 1 -0.000758850 -0.001200225 -0.000006279 - 7 8 0.002709321 -0.004831224 0.006746287 - 8 1 -0.005242269 -0.001331696 -0.003055657 - 9 1 0.001509426 0.003559238 -0.001872878 - 10 8 -0.000230702 0.002162081 -0.000127283 - 11 1 -0.004013602 -0.002763007 -0.000229072 - 12 1 0.004422015 0.001854924 -0.000386637 - 13 8 -0.002551639 -0.000065651 0.000667022 - 14 1 -0.001878615 -0.000330072 -0.002093137 - 15 1 0.000049826 0.000335188 -0.000298443 - 16 8 -0.000486323 0.003820674 0.006952465 - 17 1 0.000306563 0.001075124 -0.006935334 - 18 1 0.000637902 0.000282779 0.004397574 - 19 8 0.006977840 -0.002528738 -0.007066249 - 20 1 -0.001197007 -0.000047095 -0.000402722 - 21 1 0.001273934 0.000839853 0.001849872 - 22 8 -0.000780284 0.000534723 -0.001672696 - 23 1 0.002205946 -0.000454505 0.000768278 - 24 1 0.000649026 0.000318800 0.001439035 - 25 8 0.011004077 0.005047038 -0.002818993 - 26 1 -0.006188585 -0.001226864 -0.000299294 - 27 1 0.000289124 -0.002984956 0.000229393 - 28 8 -0.003952023 -0.002686111 0.005865800 - 29 1 0.000401530 -0.002079547 -0.000489422 - 30 1 0.000795000 0.001183440 -0.004485535 - 31 8 -0.006869968 0.003178373 0.001123206 - 32 1 -0.001739199 0.003160745 0.000266868 - 33 1 0.003811437 -0.000004372 0.001128730 - 34 8 0.011621607 -0.006843274 0.006789251 - 35 1 -0.000937656 0.000825441 -0.010999295 - 36 1 -0.007593590 0.000777713 0.002430728 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011621607 RMS 0.003562080 - Leave Link 716 at Mon Mar 18 18:05:13 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015236583 RMS 0.002671210 - Search for a local minimum. - Step number 23 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .26712D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 22 23 - DE= -1.12D-04 DEPred=-3.50D-03 R= 3.19D-02 - Trust test= 3.19D-02 RLast= 1.10D+00 DXMaxT set to 1.26D+00 - ITU= -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 - ITU= 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00011 0.00032 0.00192 0.00291 0.00341 - Eigenvalues --- 0.00388 0.00397 0.00471 0.00538 0.00583 - Eigenvalues --- 0.00649 0.00755 0.00776 0.00838 0.00864 - Eigenvalues --- 0.00900 0.00928 0.01077 0.01082 0.01193 - Eigenvalues --- 0.01297 0.01423 0.01432 0.01443 0.01518 - Eigenvalues --- 0.01589 0.01601 0.01981 0.02225 0.02640 - Eigenvalues --- 0.03355 0.03591 0.04153 0.04589 0.04898 - Eigenvalues --- 0.05062 0.05204 0.05671 0.05750 0.05981 - Eigenvalues --- 0.06650 0.06745 0.07057 0.07143 0.07494 - Eigenvalues --- 0.07709 0.08077 0.08534 0.09257 0.09748 - Eigenvalues --- 0.09997 0.10230 0.10832 0.11483 0.11951 - Eigenvalues --- 0.12809 0.13262 0.14070 0.14224 0.14904 - Eigenvalues --- 0.15004 0.15510 0.15667 0.15999 0.16076 - Eigenvalues --- 0.16202 0.16262 0.16541 0.16902 0.17144 - Eigenvalues --- 0.18240 0.18722 0.19042 0.19512 0.22798 - Eigenvalues --- 0.24476 0.35566 0.40622 0.41846 0.43391 - Eigenvalues --- 0.45054 0.48317 0.50010 0.50567 0.51279 - Eigenvalues --- 0.51536 0.52522 0.53132 0.53149 0.53316 - Eigenvalues --- 0.53374 0.53377 0.53382 0.53386 0.53420 - Eigenvalues --- 0.53675 0.54376 0.54532 0.59645 0.60906 - Eigenvalues --- 0.65324 0.82240 - RFO step: Lambda=-2.93458532D-03 EMin= 1.12595155D-04 - Quartic linear search produced a step of -0.49751. - Iteration 1 RMS(Cart)= 0.11114233 RMS(Int)= 0.00730215 - Iteration 2 RMS(Cart)= 0.01816423 RMS(Int)= 0.00092522 - Iteration 3 RMS(Cart)= 0.00022239 RMS(Int)= 0.00086243 - Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00086243 - ITry= 1 IFail=0 DXMaxC= 8.51D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.86661 -0.00660 -0.00371 -0.00465 -0.00799 1.85862 - R2 1.82534 0.00077 0.00399 -0.00046 0.00315 1.82850 - R3 3.60237 -0.00407 0.08950 -0.05771 0.03179 3.63417 - R4 3.21162 0.00155 0.07286 0.02342 0.09651 3.30813 - R5 4.76784 -0.00154 0.04892 -0.01008 0.03881 4.80665 - R6 4.87821 -0.00205 0.02635 -0.00820 0.01796 4.89617 - R7 1.84280 0.00188 -0.00184 0.00244 0.00021 1.84301 - R8 1.83901 0.00020 0.00024 0.00053 0.00075 1.83976 - R9 3.68784 0.00003 0.04570 -0.02256 0.02275 3.71059 - R10 4.44910 0.00101 0.00944 0.00240 0.01142 4.46052 - R11 4.38687 0.00001 0.03943 -0.00844 0.03255 4.41941 - R12 4.40536 -0.00091 0.06086 -0.01867 0.04059 4.44594 - R13 1.84760 -0.00608 -0.00318 -0.00417 -0.00753 1.84007 - R14 1.84249 -0.00397 -0.00118 -0.00816 -0.00884 1.83365 - R15 6.58616 0.00041 -0.01346 0.03700 0.02413 6.61029 - R16 5.36707 0.00101 -0.03734 0.04657 0.00917 5.37624 - R17 1.84197 -0.00383 -0.00095 -0.00559 -0.00654 1.83543 - R18 1.84264 -0.00295 -0.00594 0.00561 -0.00163 1.84101 - R19 4.00559 0.00007 0.07382 -0.02510 0.04870 4.05429 - R20 3.61745 0.00076 0.06023 -0.03116 0.02843 3.64588 - R21 4.91564 -0.00118 0.08254 -0.05516 0.02834 4.94397 - R22 1.86852 0.00217 -0.00641 0.00717 0.00080 1.86931 - R23 1.83249 -0.00039 0.00027 0.00056 0.00084 1.83332 - R24 4.09375 0.00378 0.02854 0.01421 0.04348 4.13723 - R25 1.85970 -0.00686 -0.00387 -0.00448 -0.00833 1.85137 - R26 1.86547 0.00180 -0.00180 0.00255 -0.00078 1.86469 - R27 4.01518 0.00331 0.10715 -0.01323 0.09392 4.10911 - R28 1.83771 -0.00050 -0.00046 0.00092 0.00068 1.83840 - R29 1.84259 -0.00262 -0.00196 -0.00038 -0.00252 1.84007 - R30 3.37008 0.00559 0.06409 0.00331 0.06692 3.43700 - R31 4.45371 0.00089 0.02257 0.01533 0.03834 4.49205 - R32 1.84662 0.00031 -0.00067 -0.00338 -0.00404 1.84258 - R33 1.83537 -0.00137 -0.00038 -0.00054 -0.00093 1.83445 - R34 1.86414 -0.00581 -0.00587 -0.00190 -0.00777 1.85637 - R35 1.83926 -0.00300 0.00270 -0.00211 0.00059 1.83985 - R36 5.89720 0.00608 0.00816 0.01981 0.02894 5.92614 - R37 5.46290 -0.00355 0.01373 0.01061 0.02334 5.48624 - R38 1.84720 0.00009 0.00007 -0.00243 -0.00247 1.84473 - R39 1.84143 -0.00311 -0.00171 -0.00543 -0.00713 1.83430 - R40 1.85544 0.00439 -0.00179 0.00012 -0.00167 1.85377 - R41 1.82398 0.00348 0.00156 -0.00133 0.00023 1.82421 - R42 1.87744 -0.01009 -0.00772 -0.00168 -0.00941 1.86804 - R43 1.84960 -0.00801 -0.00293 -0.00448 -0.00741 1.84220 - A1 1.89094 -0.00262 -0.01228 0.00049 -0.01192 1.87903 - A2 2.43913 -0.01016 -0.03348 -0.00740 -0.04090 2.39823 - A3 1.94253 0.01281 0.04285 0.01208 0.05520 1.99773 - A4 2.92953 -0.00527 -0.04155 0.01758 -0.02495 2.90457 - A5 2.84329 -0.00110 0.02382 -0.00175 0.02158 2.86487 - A6 2.49168 -0.00002 -0.01167 -0.00446 -0.01499 2.47669 - A7 1.36937 -0.00011 -0.01715 -0.00068 -0.01912 1.35025 - A8 3.11222 -0.00138 0.01229 -0.00059 0.01201 3.12423 - A9 1.80127 0.00148 0.00490 0.00120 0.00688 1.80815 - A10 1.90739 -0.00102 0.01953 -0.00250 0.01750 1.92489 - A11 2.53842 0.00139 -0.01295 0.01461 0.00451 2.54293 - A12 3.02895 -0.00042 -0.01408 0.00607 -0.00837 3.02057 - A13 2.42314 -0.00066 -0.01675 0.00680 -0.00885 2.41430 - A14 0.75810 0.00084 0.01975 -0.00615 0.01316 0.77126 - A15 1.82069 0.00069 -0.00371 0.00813 0.00496 1.82564 - A16 1.39109 0.00060 -0.01621 0.00687 -0.00911 1.38198 - A17 3.07127 -0.00130 0.01999 -0.01521 0.00413 3.07540 - A18 1.69491 0.00022 0.01650 -0.00565 0.01060 1.70551 - A19 1.31023 -0.00008 0.03768 -0.01990 0.01749 1.32772 - A20 1.86961 -0.00269 -0.00981 -0.00450 -0.01434 1.85527 - A21 1.97263 -0.00008 0.01737 0.00091 0.01798 1.99061 - A22 2.08197 0.00058 0.00738 0.00237 0.00985 2.09182 - A23 1.99466 0.00159 -0.03627 0.02797 -0.00762 1.98704 - A24 1.28403 0.00217 -0.01869 0.01798 -0.00101 1.28303 - A25 1.85274 0.00028 -0.00293 0.00100 -0.00193 1.85080 - A26 1.80608 -0.00012 0.03144 -0.01654 0.01369 1.81976 - A27 1.57500 -0.00050 -0.00254 -0.00158 -0.00468 1.57032 - A28 2.64077 0.00118 -0.03060 0.02553 -0.00519 2.63558 - A29 1.97224 0.00101 0.02384 -0.00801 0.01545 1.98768 - A30 2.51020 0.00047 -0.02093 0.01842 0.00031 2.51051 - A31 1.80067 -0.00148 -0.00395 -0.01073 -0.01568 1.78499 - A32 2.57320 0.00136 0.03901 -0.01068 0.02858 2.60178 - A33 0.88661 0.00005 0.05101 -0.02604 0.02309 0.90970 - A34 2.08776 0.00152 0.02220 -0.00038 0.01970 2.10746 - A35 2.07926 0.00181 -0.02047 0.01876 -0.00017 2.07908 - A36 1.30020 -0.00080 -0.04719 0.01894 -0.02712 1.27308 - A37 2.04853 -0.00184 -0.01739 -0.00005 -0.01524 2.03329 - A38 1.84685 0.00144 -0.01355 0.02177 0.00771 1.85457 - A39 1.75825 0.00034 0.06830 -0.05900 0.00875 1.76700 - A40 1.04829 -0.00100 0.00184 -0.00132 0.00004 1.04833 - A41 1.38534 0.00159 0.01928 0.00238 0.02224 1.40757 - A42 2.90537 0.00029 0.00578 -0.01169 -0.00551 2.89986 - A43 1.84020 0.00031 -0.00267 0.00297 0.00071 1.84092 - A44 1.97928 0.00144 -0.01122 0.02443 0.01336 1.99264 - A45 2.11770 0.00019 -0.00497 0.00145 -0.00282 2.11487 - A46 1.82942 0.00139 -0.00013 0.00215 0.00202 1.83143 - A47 1.99861 0.00004 0.00136 -0.00428 0.00034 1.99895 - A48 1.82157 0.00054 -0.01366 0.00144 -0.01194 1.80963 - A49 1.92137 -0.00143 -0.01466 0.01725 0.00244 1.92381 - A50 1.63323 -0.00135 -0.00706 0.00246 -0.00409 1.62914 - A51 2.53697 0.00104 0.02909 -0.01642 0.01192 2.54890 - A52 2.82008 0.00067 0.01231 -0.00038 0.01302 2.83310 - A53 2.84924 -0.00087 -0.03276 0.02598 -0.00595 2.84329 - A54 1.82652 0.00373 0.00374 -0.01274 -0.01106 1.81546 - A55 1.92858 -0.01524 -0.03679 -0.00300 -0.03995 1.88862 - A56 2.70814 0.00975 0.03917 -0.00339 0.03560 2.74374 - A57 1.88544 -0.00347 -0.00983 -0.00617 -0.01600 1.86944 - A58 2.78238 0.00042 0.02147 0.00018 0.02152 2.80390 - A59 2.50504 0.00062 0.02013 -0.00468 0.01604 2.52107 - A60 1.85076 0.00053 0.00223 -0.00139 0.00084 1.85160 - A61 1.67766 -0.00382 0.00161 -0.01401 -0.01228 1.66538 - A62 2.64383 0.00192 0.04353 -0.01874 0.02499 2.66882 - A63 1.76159 -0.00277 -0.02239 0.00635 -0.01669 1.74490 - A64 2.59592 0.00266 0.01844 -0.00430 0.01254 2.60846 - A65 0.97422 0.00571 0.04234 -0.00414 0.03834 1.01256 - A66 3.70866 0.00045 0.02442 -0.00130 0.02438 3.73304 - A67 3.16000 0.00024 -0.00861 0.00796 -0.00367 3.15634 - A68 2.97462 -0.00053 0.04924 -0.03487 0.01376 2.98837 - A69 2.98925 -0.00106 0.02315 -0.03592 -0.01313 2.97613 - D1 2.93908 -0.00095 0.02577 0.01970 0.04400 2.98308 - D2 -0.02314 -0.00275 0.04122 -0.02527 0.01671 -0.00643 - D3 1.12298 -0.00006 0.00989 -0.02781 -0.01819 1.10479 - D4 2.99688 -0.00147 0.03990 -0.06364 -0.02391 2.97297 - D5 -2.14265 -0.00095 -0.00938 0.00144 -0.00703 -2.14968 - D6 -0.26874 -0.00235 0.02063 -0.03439 -0.01275 -0.28149 - D7 0.16286 -0.00268 -0.11523 -0.01681 -0.13236 0.03051 - D8 -3.01098 -0.00070 -0.05732 -0.02809 -0.08576 -3.09674 - D9 -2.79596 -0.00343 -0.09439 -0.06181 -0.15586 -2.95182 - D10 0.31338 -0.00146 -0.03649 -0.07310 -0.10927 0.20412 - D11 -3.09747 -0.00123 0.04840 -0.02735 0.02097 -3.07649 - D12 2.42860 -0.00068 0.08006 -0.04528 0.03480 2.46339 - D13 -1.80784 -0.00031 0.05809 -0.02568 0.03233 -1.77551 - D14 0.27127 -0.00170 0.05221 -0.03199 0.02022 0.29149 - D15 -0.78603 0.00052 -0.05194 0.00632 -0.04502 -0.83106 - D16 2.50490 0.00015 0.03747 0.02246 0.05998 2.56487 - D17 0.27131 0.00055 -0.01513 -0.02376 -0.03862 0.23269 - D18 -2.13732 -0.00077 0.10397 -0.08184 0.02220 -2.11512 - D19 0.99979 -0.00097 0.10543 -0.08242 0.02219 1.02198 - D20 1.46863 0.00002 -0.06690 -0.02723 -0.09404 1.37459 - D21 -2.94313 0.00014 -0.08690 0.00219 -0.08476 -3.02789 - D22 -1.52267 -0.00030 0.02221 -0.01096 0.01102 -1.51164 - D23 0.34876 -0.00018 0.00221 0.01846 0.02030 0.36906 - D24 1.78590 0.00023 -0.02703 0.02392 -0.00274 1.78317 - D25 -2.62586 0.00035 -0.04703 0.05333 0.00654 -2.61931 - D26 -1.61012 -0.00036 0.03259 -0.04006 -0.00711 -1.61723 - D27 1.66292 -0.00019 0.07386 -0.03408 0.03892 1.70184 - D28 2.31012 0.00091 -0.06259 0.08478 0.02112 2.33124 - D29 -0.97938 -0.00045 0.01201 0.00893 0.02165 -0.95773 - D30 1.71825 0.00056 -0.00818 0.02888 0.02010 1.73835 - D31 -2.96691 -0.00082 0.02185 -0.01457 0.00700 -2.95992 - D32 -0.26928 0.00019 0.00165 0.00538 0.00544 -0.26384 - D33 1.56250 -0.00010 -0.03166 0.00886 -0.02318 1.53932 - D34 -1.56210 -0.00020 -0.08324 0.04337 -0.03992 -1.60201 - D35 -1.73589 -0.00054 -0.04857 0.01775 -0.03208 -1.76797 - D36 1.42269 -0.00065 -0.10015 0.05226 -0.04882 1.37388 - D37 3.04969 -0.00010 -0.00214 -0.00156 -0.00220 3.04749 - D38 -0.08733 -0.00000 -0.00441 0.00224 -0.00197 -0.08931 - D39 1.88945 0.00067 -0.04586 0.00315 -0.04474 1.84471 - D40 -1.31614 0.00053 -0.01394 -0.03635 -0.05198 -1.36813 - D41 -2.06479 0.00125 -0.01442 0.01474 -0.00014 -2.06494 - D42 0.29600 0.00031 0.01204 -0.00485 0.00685 0.30286 - D43 2.30085 0.00003 -0.00558 -0.00223 -0.00813 2.29272 - D44 -0.82611 -0.00128 0.08040 -0.15194 -0.07157 -0.89768 - D45 1.13983 0.00137 -0.04585 0.05342 0.00701 1.14685 - D46 -2.78256 0.00043 -0.01940 0.03384 0.01401 -2.76855 - D47 -0.77771 0.00015 -0.03702 0.03645 -0.00097 -0.77868 - D48 2.37852 -0.00116 0.04897 -0.11326 -0.06441 2.31410 - D49 0.36836 0.00023 0.01618 -0.00706 0.00865 0.37702 - D50 2.18423 0.00149 0.03905 -0.01430 0.02466 2.20889 - D51 -1.95455 -0.00097 0.01111 0.00264 0.01360 -1.94095 - D52 0.17020 0.00013 0.03972 -0.02272 0.01633 0.18653 - D53 -1.90658 -0.00083 -0.02293 -0.00003 -0.02347 -1.93006 - D54 -2.07405 -0.00107 -0.03804 -0.00295 -0.04073 -2.11478 - D55 -0.02887 0.00007 -0.01314 0.00961 -0.00442 -0.03329 - D56 -0.19634 -0.00017 -0.02825 0.00670 -0.02167 -0.21802 - D57 -2.00577 0.00011 -0.00969 0.00967 -0.00037 -2.00613 - D58 2.24325 0.00016 -0.03192 0.01907 -0.01251 2.23074 - D59 0.59125 -0.00069 -0.00587 -0.00696 -0.00997 0.58128 - D60 2.42399 0.00071 -0.02415 0.00886 -0.01439 2.40960 - D61 2.67782 -0.00078 0.02735 -0.02224 0.00655 2.68437 - D62 -1.77263 0.00062 0.00907 -0.00641 0.00213 -1.77050 - D63 2.95658 0.00031 -0.05434 0.03432 -0.01839 2.93819 - D64 -0.19531 0.00038 -0.02166 0.01369 -0.00825 -0.20356 - D65 -1.22365 0.00049 0.08780 -0.04738 0.04238 -1.18127 - D66 -3.07364 -0.00032 0.03166 -0.02494 0.00835 -3.06529 - D67 1.93401 0.00037 0.03999 -0.01474 0.02655 1.96056 - D68 0.08402 -0.00043 -0.01615 0.00770 -0.00747 0.07655 - D69 -1.04348 -0.00077 -0.03056 0.00725 -0.02251 -1.06600 - D70 -0.74017 -0.00177 -0.03890 0.01263 -0.02471 -0.76488 - D71 2.00175 -0.00019 -0.02741 0.00198 -0.02492 1.97683 - D72 -0.01426 0.00036 0.02893 -0.01771 0.01112 -0.00313 - D73 0.28905 -0.00064 0.02059 -0.01234 0.00893 0.29798 - D74 3.03098 0.00094 0.03208 -0.02298 0.00871 3.03969 - D75 0.75316 -0.00001 -0.05974 0.03245 -0.02776 0.72540 - D76 -0.11593 0.00026 -0.00447 0.00288 -0.00152 -0.11746 - D77 -1.29718 -0.00100 -0.03162 0.00274 -0.02921 -1.32639 - D78 2.79381 0.00022 0.01056 -0.02781 -0.01679 2.77702 - D79 -0.89236 -0.00108 0.01336 -0.03465 -0.02072 -0.91308 - D80 -2.07922 0.00146 -0.06756 0.12235 0.05452 -2.02470 - D81 -3.09672 0.00014 -0.00717 -0.00819 -0.01553 -3.11225 - D82 1.59111 -0.00032 0.02338 -0.02382 -0.00081 1.59030 - D83 0.67665 -0.00004 0.02553 0.00429 0.03058 0.70723 - D84 -2.35590 -0.00254 0.01240 -0.03459 -0.02239 -2.37829 - D85 -0.43728 0.00348 -0.02767 0.11485 0.08642 -0.35086 - D86 2.47801 0.00131 -0.12037 0.16317 0.04281 2.52082 - D87 0.30292 -0.00096 -0.01419 -0.03051 -0.04503 0.25789 - D88 -3.03459 -0.00033 0.03847 -0.03999 -0.00107 -3.03566 - D89 -2.44079 -0.00027 0.07142 -0.06379 0.00720 -2.43359 - D90 2.47047 -0.00062 0.01790 -0.00922 0.00778 2.47825 - D91 3.09611 0.00106 0.01401 0.00474 0.01964 3.11574 - D92 2.26876 -0.00020 0.00584 -0.01363 -0.00779 2.26097 - Item Value Threshold Converged? - Maximum Force 0.015237 0.000450 NO - RMS Force 0.002671 0.000300 NO - Maximum Displacement 0.850509 0.001800 NO - RMS Displacement 0.126899 0.001200 NO - Predicted change in Energy=-3.105964D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:05:13 2024, MaxMem= 13421772800 cpu: 2.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.882916 3.438575 -0.169375 - 2 1 0 -0.033966 3.567383 -0.649002 - 3 1 0 -1.159769 2.521229 -0.303822 - 4 8 0 -1.292394 -0.018874 -0.308669 - 5 1 0 -0.374822 0.147411 -0.594288 - 6 1 0 -1.360008 -0.990083 -0.309663 - 7 8 0 1.308404 0.762636 -2.077118 - 8 1 0 2.137518 0.825246 -1.570371 - 9 1 0 1.226752 -0.178857 -2.297237 - 10 8 0 1.117241 -4.624476 2.009346 - 11 1 0 1.781574 -4.276778 2.626700 - 12 1 0 0.454472 -5.087312 2.553066 - 13 8 0 -2.501553 -3.412910 -0.953593 - 14 1 0 -1.590127 -3.300948 -0.585786 - 15 1 0 -3.005232 -3.895804 -0.279562 - 16 8 0 0.075279 -2.851760 -0.213389 - 17 1 0 0.283492 -3.145441 0.697774 - 18 1 0 0.583395 -3.495232 -0.762423 - 19 8 0 1.412437 4.194830 -1.409781 - 20 1 0 2.218574 3.657920 -1.318760 - 21 1 0 1.226807 4.224953 -2.365172 - 22 8 0 -3.627875 1.145630 1.029472 - 23 1 0 -2.891852 0.774138 0.508910 - 24 1 0 -4.318147 1.348026 0.377619 - 25 8 0 -1.315590 7.300271 0.549323 - 26 1 0 -0.384834 7.058135 0.349145 - 27 1 0 -1.324214 8.270284 0.466206 - 28 8 0 -2.972660 4.736258 1.266490 - 29 1 0 -2.171643 4.533195 0.746799 - 30 1 0 -3.242118 3.876915 1.628601 - 31 8 0 1.276316 6.743219 -0.349471 - 32 1 0 1.525994 5.843440 -0.650076 - 33 1 0 2.072919 7.154226 0.008798 - 34 8 0 1.580607 -5.055303 -0.764653 - 35 1 0 1.637469 -5.123813 0.219851 - 36 1 0 2.493013 -5.148351 -1.095089 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.983539 0.000000 - 3 H 0.967600 1.575125 0.000000 - 4 O 3.484398 3.815849 2.543567 0.000000 - 5 H 3.357153 3.437351 2.517046 0.975279 0.000000 - 6 H 4.456491 4.758575 3.517021 0.973560 1.531501 - 7 O 3.949939 3.421706 3.511282 3.240729 2.326056 - 8 H 4.232647 3.617123 3.918240 3.750831 2.779217 - 9 H 4.697267 4.282569 4.118209 3.213424 2.360408 - 10 O 8.588379 8.688996 7.848351 5.691319 5.637027 - 11 H 8.628106 8.692368 7.965698 6.016263 5.882028 - 12 H 9.049367 9.240971 8.285980 6.077016 6.164080 - 13 O 7.083631 7.409875 6.118544 3.660256 4.162688 - 14 H 6.789309 7.042698 5.844865 3.307181 3.656257 - 15 H 7.636065 8.041397 6.677172 4.238543 4.833808 - 16 O 6.363049 6.434833 5.513849 3.147197 3.056583 - 17 H 6.742531 6.853947 5.932735 3.643044 3.598010 - 18 H 7.111924 7.090453 6.280663 3.976122 3.770318 - 19 O 2.716464 1.750588 3.261952 5.126779 4.498991 - 20 H 3.314882 2.351746 3.706126 5.183242 4.424278 - 21 H 3.144972 2.228719 3.584353 5.346555 4.725208 - 22 O 3.772218 4.647402 3.124338 2.932774 3.770331 - 23 H 3.405161 4.160588 2.590940 1.963560 2.818736 - 24 H 4.058375 4.932920 3.437458 3.390367 4.235079 - 25 O 3.951762 4.124681 4.857096 7.369299 7.304539 - 26 H 3.690279 3.647568 4.648700 7.165224 6.974831 - 27 H 4.893273 5.002570 5.802726 8.325358 8.246639 - 28 O 2.848283 3.697472 3.264783 5.283531 5.591849 - 29 H 1.923118 2.729600 2.485096 4.754831 4.925665 - 30 H 2.998448 3.946583 3.147748 4.767767 5.203059 - 31 O 3.951631 3.448549 4.874607 7.233660 6.803739 - 32 H 3.437629 2.759332 4.286059 6.513570 6.005078 - 33 H 4.751291 4.211545 5.657974 7.929658 7.446516 - 34 O 8.863932 8.773308 8.070060 5.816157 5.560662 - 35 H 8.934110 8.893002 8.157538 5.909639 5.700696 - 36 H 9.273034 9.085628 8.531786 6.423341 6.043209 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.649156 0.000000 - 8 H 4.137329 0.973725 0.000000 - 9 H 3.361527 0.970324 1.538197 0.000000 - 10 O 4.972260 6.764371 6.599607 6.190491 0.000000 - 11 H 5.412404 6.909811 6.616098 6.430081 0.971267 - 12 H 5.317408 7.509307 7.402278 6.943686 0.974223 - 13 O 2.754607 5.763095 6.313743 5.115147 4.831415 - 14 H 2.338652 5.209440 5.647143 4.539969 3.976969 - 15 H 3.339294 6.598464 7.099463 5.983009 4.771252 - 16 O 2.352691 4.249463 4.428837 3.579485 3.027996 - 17 H 2.891641 4.901381 4.934394 4.319774 2.145438 - 18 H 3.202745 4.514809 4.662039 3.710512 3.040212 - 19 O 5.981641 3.498015 3.450453 4.466676 9.463494 - 20 H 5.952181 3.128288 2.844982 4.081910 8.993738 - 21 H 6.173599 3.475236 3.608200 4.404334 9.872224 - 22 O 3.390837 5.845035 6.332581 6.032302 7.534614 - 23 H 2.475699 4.932527 5.442480 5.074008 6.889787 - 24 H 3.832715 6.166562 6.763400 6.342880 8.238736 - 25 O 8.334854 7.518257 7.638259 8.396651 12.257648 - 26 H 8.133806 6.956084 6.992546 7.872395 11.895205 - 27 H 9.292882 8.352481 8.459304 9.248353 13.214266 - 28 O 6.154339 6.730296 7.032618 7.381975 10.242191 - 29 H 5.681678 5.856820 6.138976 6.558862 9.811917 - 30 H 5.566586 6.643668 6.963231 7.199464 9.561518 - 31 O 8.170419 6.225203 6.103660 7.191062 11.610935 - 32 H 7.425761 5.281890 5.138402 6.250660 10.808186 - 33 H 8.843991 6.766679 6.523338 7.733557 11.985547 - 34 O 5.037881 5.970350 5.961560 5.123842 2.845240 - 35 H 5.133514 6.327293 6.232676 5.563902 1.929317 - 36 H 5.723098 6.107983 6.003011 5.267300 3.435798 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.556787 0.000000 - 13 O 5.648889 4.882454 0.000000 - 14 H 4.758222 4.150165 0.989199 0.000000 - 15 H 5.612933 4.627421 0.970154 1.565296 0.000000 - 16 O 3.606692 3.576976 2.739134 1.764661 3.253300 - 17 H 2.691640 2.691134 3.248851 2.276436 3.511971 - 18 H 3.678669 3.680191 3.091961 2.189325 3.643056 - 19 O 9.391356 10.138047 8.567679 8.116713 9.287171 - 20 H 8.872264 9.725337 8.509382 7.966762 9.242664 - 21 H 9.874512 10.559538 8.615693 8.230462 9.391838 - 22 O 7.824052 7.605029 5.097199 5.151071 5.245695 - 23 H 7.199840 7.052166 4.452260 4.415787 4.737394 - 24 H 8.596708 8.302050 5.266750 5.475692 5.445493 - 25 O 12.162893 12.672817 10.882900 10.665349 11.353151 - 26 H 11.762688 12.372290 10.761989 10.470789 11.280538 - 27 H 13.105053 13.636131 11.827890 11.621997 12.304296 - 28 O 10.280454 10.483465 8.459294 8.362954 8.769483 - 29 H 9.837559 10.134753 8.132697 7.967919 8.532075 - 30 H 9.628935 9.740471 7.769023 7.691183 8.007020 - 31 O 11.425988 12.209078 10.852843 10.447852 11.468450 - 32 H 10.640554 11.440700 10.099172 9.660961 10.748124 - 33 H 11.730564 12.607454 11.554927 11.094237 12.164454 - 34 O 3.485365 3.503778 4.404223 3.628128 4.754963 - 35 H 2.555613 2.616238 4.629866 3.793318 4.828260 - 36 H 3.888123 4.179522 5.289373 4.510468 5.697776 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979704 0.000000 - 18 H 0.986750 1.531167 0.000000 - 19 O 7.271435 7.719836 7.761664 0.000000 - 20 H 6.942009 7.355044 7.358730 0.972837 0.000000 - 21 H 7.485723 8.037051 7.911007 0.973724 1.549227 - 22 O 5.589024 5.815678 6.517920 6.375917 6.782829 - 23 H 4.740540 5.047928 5.649881 5.823179 6.145977 - 24 H 6.106529 6.439630 6.984408 6.643695 7.137369 - 25 O 10.275211 10.568443 11.039461 4.574274 5.408028 - 26 H 9.936506 10.231381 10.655825 3.810843 4.595770 - 27 H 11.230329 11.530703 11.982315 5.255275 6.083695 - 28 O 8.310114 8.546762 9.193445 5.165718 5.898749 - 29 H 7.778700 8.061733 8.621115 4.196541 4.930177 - 30 H 7.724838 7.912638 8.642922 5.567559 6.209191 - 31 O 9.670812 9.993398 10.270177 2.763525 3.368447 - 32 H 8.826198 9.173903 9.386794 1.818781 2.388159 - 33 H 10.205865 10.476634 10.780743 3.347630 3.742697 - 34 O 2.724978 2.732906 1.851556 9.274127 8.754102 - 35 H 2.791121 2.444508 2.174445 9.462739 8.934419 - 36 H 3.449226 3.479654 2.547570 9.410723 8.813386 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.676360 0.000000 - 23 H 6.093589 0.975049 0.000000 - 24 H 6.822472 0.970748 1.543017 0.000000 - 25 O 4.941219 6.592178 6.713914 6.668886 0.000000 - 26 H 4.241677 6.777748 6.767517 6.933765 0.982348 - 27 H 5.557798 7.508983 7.658428 7.542489 0.973606 - 28 O 5.575475 3.657607 4.034706 3.752405 3.135980 - 29 H 4.618316 3.698122 3.834814 3.858636 2.903193 - 30 H 6.003552 2.822708 3.317170 3.019615 4.073783 - 31 O 3.226014 7.568723 7.330782 7.806073 2.799307 - 32 H 2.377093 7.173051 6.823374 7.444386 3.411087 - 33 H 3.864231 8.345301 8.099666 8.642552 3.434457 - 34 O 9.423905 8.294501 7.457026 8.780815 12.758319 - 35 H 9.708265 8.227104 7.442051 8.796531 12.774465 - 36 H 9.543334 9.032897 8.163667 9.526998 13.121652 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.538000 0.000000 - 28 O 3.595758 3.980851 0.000000 - 29 H 3.118676 3.842227 0.976187 0.000000 - 30 H 4.463321 4.932668 0.970671 1.534338 0.000000 - 31 O 1.829387 3.124102 4.969207 4.239627 5.704797 - 32 H 2.474912 3.906321 5.013678 4.164195 5.638659 - 33 H 2.483067 3.604902 5.734651 5.042892 6.450902 - 34 O 12.322292 13.693951 10.987832 10.406881 10.429327 - 35 H 12.349343 13.719843 10.934795 10.394460 10.334798 - 36 H 12.624030 14.038114 11.539330 10.903389 11.034747 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980970 0.000000 - 33 H 0.965329 1.565695 0.000000 - 34 O 11.809745 10.899483 12.243905 0.000000 - 35 H 11.886168 11.002265 12.287570 0.988522 0.000000 - 36 H 11.976883 11.043217 12.359145 0.974849 1.568957 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 4.09D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.484123 -0.229534 0.133862 - 2 1 0 2.546192 0.739783 0.288527 - 3 1 0 1.592345 -0.510095 0.383394 - 4 8 0 -0.928959 -0.820416 0.511703 - 5 1 0 -0.835686 0.148989 0.459537 - 6 1 0 -1.891630 -0.955182 0.565761 - 7 8 0 -0.352127 2.280882 1.254358 - 8 1 0 -0.357815 2.886622 0.492001 - 9 1 0 -1.283308 2.210736 1.518008 - 10 8 0 -5.720538 0.294440 -2.349934 - 11 1 0 -5.429239 0.728934 -3.168298 - 12 1 0 -6.130684 -0.547466 -2.618422 - 13 8 0 -4.213095 -1.980559 1.636864 - 14 1 0 -4.175704 -1.246236 0.975135 - 15 1 0 -4.656414 -2.720014 1.192036 - 16 8 0 -3.862542 0.216987 0.039754 - 17 1 0 -4.175050 0.075914 -0.877992 - 18 1 0 -4.542749 0.834176 0.400409 - 19 8 0 3.058431 2.401998 0.486547 - 20 1 0 2.458408 3.085241 0.140767 - 21 1 0 3.106571 2.559957 1.446167 - 22 8 0 0.414196 -3.381121 0.021921 - 23 1 0 -0.013247 -2.540367 0.269200 - 24 1 0 0.673417 -3.787303 0.864639 - 25 8 0 6.365590 -0.596583 -0.511048 - 26 1 0 6.050409 0.325487 -0.635368 - 27 1 0 7.333459 -0.504242 -0.459934 - 28 8 0 3.940024 -2.584137 -0.536150 - 29 1 0 3.675263 -1.670406 -0.317199 - 30 1 0 3.103780 -3.024708 -0.757045 - 31 8 0 5.605912 2.097511 -0.540439 - 32 1 0 4.690064 2.368245 -0.316322 - 33 1 0 5.950610 2.749797 -1.162987 - 34 8 0 -6.177623 1.652690 0.108036 - 35 1 0 -6.253818 1.361357 -0.833502 - 36 1 0 -6.342284 2.613532 0.107697 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5227388 0.1276313 0.1120612 - Leave Link 202 at Mon Mar 18 18:05:13 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 789.2608848102 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3476 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.80D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 179 - GePol: Fraction of low-weight points (<1% of avg) = 5.15% - GePol: Cavity surface area = 441.033 Ang**2 - GePol: Cavity volume = 382.887 Ang**3 - Leave Link 301 at Mon Mar 18 18:05:13 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.20D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:05:13 2024, MaxMem= 13421772800 cpu: 10.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:05:13 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999896 -0.014343 0.001201 0.000279 Ang= -1.65 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.432550680029 - Leave Link 401 at Mon Mar 18 18:05:14 2024, MaxMem= 13421772800 cpu: 23.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36247728. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1899. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2956 1012. - Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1899. - Iteration 1 A^-1*A deviation from orthogonality is 1.29D-12 for 2905 2750. - E= -917.207324518503 - DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.207324518503 IErMin= 1 ErrMin= 3.23D-03 - ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-03 BMatP= 7.36D-03 - IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - GapD= 0.559 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.68D-04 MaxDP=1.98D-02 OVMax= 2.99D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.68D-04 CP: 9.99D-01 - E= -917.219019456568 Delta-E= -0.011694938064 Rises=F Damp=F - DIIS: error= 4.11D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.219019456568 IErMin= 2 ErrMin= 4.11D-04 - ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 7.36D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 - Coeff-Com: -0.353D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.352D-01 0.104D+01 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=8.88D-05 MaxDP=3.70D-03 DE=-1.17D-02 OVMax= 5.09D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.79D-05 CP: 9.99D-01 1.09D+00 - E= -917.219022033362 Delta-E= -0.000002576794 Rises=F Damp=F - DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.219022033362 IErMin= 2 ErrMin= 4.11D-04 - ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 1.46D-04 - IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 - Coeff-Com: -0.408D-01 0.615D+00 0.425D+00 - Coeff-En: 0.000D+00 0.495D+00 0.505D+00 - Coeff: -0.120D-01 0.531D+00 0.481D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.22D-05 MaxDP=2.59D-03 DE=-2.58D-06 OVMax= 2.93D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.99D-05 CP: 9.99D-01 1.10D+00 6.21D-01 - E= -917.219193886976 Delta-E= -0.000171853614 Rises=F Damp=F - DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.219193886976 IErMin= 4 ErrMin= 1.54D-04 - ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.46D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 - Coeff-Com: -0.119D-01 0.107D+00 0.246D+00 0.659D+00 - Coeff-En: 0.000D+00 0.000D+00 0.327D-01 0.967D+00 - Coeff: -0.119D-01 0.107D+00 0.246D+00 0.659D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.03D-05 MaxDP=6.27D-04 DE=-1.72D-04 OVMax= 6.98D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.41D-06 CP: 9.99D-01 1.10D+00 7.24D-01 8.50D-01 - E= -917.219208210895 Delta-E= -0.000014323919 Rises=F Damp=F - DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.219208210895 IErMin= 5 ErrMin= 1.73D-05 - ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 1.99D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-02 0.102D-01 0.670D-01 0.228D+00 0.697D+00 - Coeff: -0.224D-02 0.102D-01 0.670D-01 0.228D+00 0.697D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.72D-06 MaxDP=7.26D-05 DE=-1.43D-05 OVMax= 7.95D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.46D-06 CP: 9.99D-01 1.10D+00 7.30D-01 8.68D-01 8.87D-01 - E= -917.219208292911 Delta-E= -0.000000082015 Rises=F Damp=F - DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.219208292911 IErMin= 6 ErrMin= 1.25D-05 - ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.496D-03-0.986D-02 0.191D-02 0.330D-01 0.435D+00 0.539D+00 - Coeff: 0.496D-03-0.986D-02 0.191D-02 0.330D-01 0.435D+00 0.539D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=7.33D-07 MaxDP=3.24D-05 DE=-8.20D-08 OVMax= 3.62D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.17D-07 CP: 9.99D-01 1.10D+00 7.32D-01 8.74D-01 9.30D-01 - CP: 5.80D-01 - E= -917.219208366426 Delta-E= -0.000000073516 Rises=F Damp=F - DIIS: error= 5.76D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.219208366426 IErMin= 7 ErrMin= 5.76D-07 - ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-03-0.294D-02-0.525D-03 0.604D-02 0.109D+00 0.145D+00 - Coeff-Com: 0.743D+00 - Coeff: 0.166D-03-0.294D-02-0.525D-03 0.604D-02 0.109D+00 0.145D+00 - Coeff: 0.743D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=6.67D-08 MaxDP=3.63D-06 DE=-7.35D-08 OVMax= 3.65D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.24D-08 CP: 9.99D-01 1.10D+00 7.32D-01 8.74D-01 9.33D-01 - CP: 5.89D-01 9.92D-01 - E= -917.219208366541 Delta-E= -0.000000000115 Rises=F Damp=F - DIIS: error= 5.83D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.219208366541 IErMin= 7 ErrMin= 5.76D-07 - ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.418D-04-0.637D-03-0.536D-03-0.105D-03 0.154D-01 0.248D-01 - Coeff-Com: 0.449D+00 0.512D+00 - Coeff: 0.418D-04-0.637D-03-0.536D-03-0.105D-03 0.154D-01 0.248D-01 - Coeff: 0.449D+00 0.512D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=3.05D-08 MaxDP=1.75D-06 DE=-1.15D-10 OVMax= 1.78D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.84D-08 CP: 9.99D-01 1.10D+00 7.32D-01 8.74D-01 9.34D-01 - CP: 5.90D-01 1.04D+00 6.57D-01 - E= -917.219208366641 Delta-E= -0.000000000099 Rises=F Damp=F - DIIS: error= 7.43D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.219208366641 IErMin= 9 ErrMin= 7.43D-08 - ErrMax= 7.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.57D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.475D-05 0.123D-03-0.916D-04-0.613D-03-0.677D-02-0.795D-02 - Coeff-Com: 0.562D-01 0.146D+00 0.813D+00 - Coeff: -0.475D-05 0.123D-03-0.916D-04-0.613D-03-0.677D-02-0.795D-02 - Coeff: 0.562D-01 0.146D+00 0.813D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=5.54D-09 MaxDP=2.32D-07 DE=-9.95D-11 OVMax= 4.07D-07 - - Error on total polarization charges = 0.01811 - SCF Done: E(RB3LYP) = -917.219208367 A.U. after 9 cycles - NFock= 9 Conv=0.55D-08 -V/T= 2.0094 - KE= 9.086385306696D+02 PE=-3.742768780661D+03 EE= 1.127650156815D+03 - Leave Link 502 at Mon Mar 18 18:05:29 2024, MaxMem= 13421772800 cpu: 360.1 elap: 14.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 260 - Leave Link 701 at Mon Mar 18 18:05:30 2024, MaxMem= 13421772800 cpu: 38.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:05:30 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:05:32 2024, MaxMem= 13421772800 cpu: 52.5 elap: 1.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.67246891D+00 6.34860848D+00-2.20077588D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001009512 0.001783132 0.002037592 - 2 1 -0.003134506 -0.000792847 0.001959434 - 3 1 0.000052393 -0.002357477 -0.001096276 - 4 8 0.001397116 -0.000625075 0.000092256 - 5 1 -0.000633839 0.002948644 -0.001410101 - 6 1 -0.000197788 -0.000374140 -0.000009919 - 7 8 -0.000316346 -0.000887077 0.005957066 - 8 1 -0.002132699 -0.001230535 -0.001543501 - 9 1 0.001406719 -0.000509513 -0.002739427 - 10 8 -0.002141126 0.001224983 -0.001487309 - 11 1 -0.000905020 -0.000920094 0.001037414 - 12 1 0.003010404 0.001102419 -0.000998635 - 13 8 0.000186534 0.000296764 0.001729370 - 14 1 -0.003094738 -0.000778074 -0.002159396 - 15 1 0.000379685 0.000512978 -0.000448087 - 16 8 0.000853234 0.000029936 0.001930070 - 17 1 -0.000427833 0.000759247 -0.002127579 - 18 1 0.000174947 0.001211423 0.003271159 - 19 8 0.005619089 -0.001531688 -0.003778238 - 20 1 -0.001457532 0.000597649 -0.000520842 - 21 1 0.000889095 0.000486444 0.000902512 - 22 8 -0.002119226 0.001884335 -0.000590932 - 23 1 0.003596596 -0.001318165 -0.000329104 - 24 1 0.000359339 -0.000018631 0.000955917 - 25 8 0.002583985 0.006687220 0.000553420 - 26 1 -0.000511054 -0.000826592 -0.001999973 - 27 1 -0.001299716 -0.003471605 0.000282544 - 28 8 -0.004289799 -0.001112395 0.003511233 - 29 1 0.001621580 -0.001189495 -0.001547211 - 30 1 0.000050699 -0.001670141 -0.001334955 - 31 8 -0.000914102 0.000895517 -0.000749316 - 32 1 -0.002279098 0.000508562 -0.000732408 - 33 1 0.003473462 0.001099836 0.001985152 - 34 8 0.006179032 -0.002567681 0.005382575 - 35 1 -0.000587832 -0.000308725 -0.007336825 - 36 1 -0.004382141 0.000460862 0.001352319 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007336825 RMS 0.002205885 - Leave Link 716 at Mon Mar 18 18:05:32 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007882153 RMS 0.001548740 - Search for a local minimum. - Step number 24 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15487D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 23 24 - DE= -3.70D-03 DEPred=-3.11D-03 R= 1.19D+00 - TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 2.1213D+00 1.3523D+00 - Trust test= 1.19D+00 RLast= 4.51D-01 DXMaxT set to 1.35D+00 - ITU= 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 - ITU= 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00010 0.00031 0.00201 0.00292 0.00347 - Eigenvalues --- 0.00385 0.00397 0.00465 0.00520 0.00590 - Eigenvalues --- 0.00646 0.00761 0.00787 0.00842 0.00856 - Eigenvalues --- 0.00910 0.00946 0.01087 0.01181 0.01190 - Eigenvalues --- 0.01287 0.01405 0.01426 0.01435 0.01520 - Eigenvalues --- 0.01552 0.01591 0.01922 0.02253 0.02564 - Eigenvalues --- 0.03234 0.03373 0.04175 0.04625 0.04909 - Eigenvalues --- 0.05050 0.05408 0.05514 0.05689 0.05874 - Eigenvalues --- 0.06585 0.06738 0.07062 0.07091 0.07418 - Eigenvalues --- 0.07478 0.08226 0.08556 0.09253 0.09644 - Eigenvalues --- 0.09836 0.10192 0.10791 0.11443 0.12012 - Eigenvalues --- 0.12821 0.13199 0.13952 0.14304 0.14456 - Eigenvalues --- 0.14913 0.15454 0.15592 0.15994 0.16039 - Eigenvalues --- 0.16139 0.16224 0.16437 0.16876 0.17129 - Eigenvalues --- 0.18125 0.18693 0.18999 0.19480 0.22646 - Eigenvalues --- 0.24290 0.38467 0.40677 0.42524 0.44254 - Eigenvalues --- 0.45311 0.48137 0.50047 0.50489 0.51499 - Eigenvalues --- 0.51631 0.52632 0.53110 0.53147 0.53320 - Eigenvalues --- 0.53373 0.53376 0.53383 0.53386 0.53405 - Eigenvalues --- 0.53692 0.54071 0.54598 0.60433 0.62130 - Eigenvalues --- 0.64723 0.88716 - RFO step: Lambda=-2.89535855D-03 EMin= 9.79136630D-05 - Quartic linear search produced a step of 0.02675. - Iteration 1 RMS(Cart)= 0.06041762 RMS(Int)= 0.00214285 - Iteration 2 RMS(Cart)= 0.00198868 RMS(Int)= 0.00024709 - Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00024700 - Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024700 - ITry= 1 IFail=0 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85862 0.00251 -0.00021 -0.00128 -0.00149 1.85713 - R2 1.82850 -0.00043 0.00008 -0.00559 -0.00546 1.82304 - R3 3.63417 0.00008 0.00085 -0.01303 -0.01218 3.62198 - R4 3.30813 0.00594 0.00258 0.08149 0.08409 3.39222 - R5 4.80665 -0.00136 0.00104 -0.01826 -0.01699 4.78965 - R6 4.89617 -0.00189 0.00048 -0.03783 -0.03744 4.85873 - R7 1.84301 -0.00162 0.00001 -0.00136 -0.00136 1.84165 - R8 1.83976 -0.00060 0.00002 -0.00279 -0.00278 1.83699 - R9 3.71059 -0.00072 0.00061 -0.00755 -0.00707 3.70352 - R10 4.46052 -0.00190 0.00031 -0.02544 -0.02512 4.43540 - R11 4.41941 -0.00048 0.00087 -0.01279 -0.01196 4.40745 - R12 4.44594 -0.00061 0.00109 -0.01042 -0.00931 4.43663 - R13 1.84007 -0.00257 -0.00020 -0.00419 -0.00435 1.83572 - R14 1.83365 0.00054 -0.00024 0.00313 0.00284 1.83649 - R15 6.61029 0.00100 0.00065 -0.00646 -0.00590 6.60439 - R16 5.37624 0.00084 0.00025 -0.00005 0.00024 5.37648 - R17 1.83543 -0.00028 -0.00017 0.00007 -0.00011 1.83532 - R18 1.84101 -0.00200 -0.00004 -0.00386 -0.00363 1.83739 - R19 4.05429 -0.00071 0.00130 -0.01325 -0.01192 4.04237 - R20 3.64588 0.00050 0.00076 -0.00229 -0.00116 3.64472 - R21 4.94397 -0.00117 0.00076 -0.04724 -0.04680 4.89717 - R22 1.86931 -0.00111 0.00002 -0.00118 -0.00114 1.86817 - R23 1.83332 -0.00076 0.00002 -0.00162 -0.00160 1.83172 - R24 4.13723 0.00203 0.00116 0.03706 0.03823 4.17545 - R25 1.85137 -0.00305 -0.00022 -0.00534 -0.00559 1.84578 - R26 1.86469 -0.00049 -0.00002 -0.00314 -0.00325 1.86144 - R27 4.10911 0.00106 0.00251 0.04492 0.04738 4.15649 - R28 1.83840 -0.00106 0.00002 -0.00196 -0.00197 1.83643 - R29 1.84007 -0.00095 -0.00007 -0.00187 -0.00166 1.83841 - R30 3.43700 0.00202 0.00179 0.04447 0.04649 3.48349 - R31 4.49205 0.00033 0.00103 -0.00609 -0.00536 4.48669 - R32 1.84258 0.00224 -0.00011 0.00469 0.00458 1.84716 - R33 1.83445 -0.00090 -0.00002 -0.00178 -0.00181 1.83264 - R34 1.85637 0.00013 -0.00021 -0.00236 -0.00256 1.85381 - R35 1.83985 -0.00347 0.00002 -0.01252 -0.01250 1.82735 - R36 5.92614 0.00200 0.00077 -0.01122 -0.01074 5.91540 - R37 5.48624 0.00080 0.00062 -0.02373 -0.02287 5.46337 - R38 1.84473 0.00292 -0.00007 0.00467 0.00484 1.84956 - R39 1.83430 0.00097 -0.00019 0.00249 0.00230 1.83660 - R40 1.85377 0.00156 -0.00004 0.00487 0.00483 1.85859 - R41 1.82421 0.00407 0.00001 0.00631 0.00632 1.83052 - R42 1.86804 -0.00696 -0.00025 -0.01333 -0.01358 1.85446 - R43 1.84220 -0.00460 -0.00020 -0.00946 -0.00966 1.83253 - A1 1.87903 0.00093 -0.00032 -0.00698 -0.00728 1.87175 - A2 2.39823 0.00701 -0.00109 0.01963 0.01844 2.41667 - A3 1.99773 -0.00788 0.00148 -0.00996 -0.00865 1.98909 - A4 2.90457 0.00456 -0.00067 0.01500 0.01429 2.91887 - A5 2.86487 0.00155 0.00058 -0.00107 -0.00061 2.86427 - A6 2.47669 -0.00111 -0.00040 -0.01514 -0.01564 2.46105 - A7 1.35025 0.00025 -0.00051 -0.00209 -0.00245 1.34780 - A8 3.12423 -0.00090 0.00032 -0.00837 -0.00817 3.11606 - A9 1.80815 0.00062 0.00018 0.01019 0.01033 1.81848 - A10 1.92489 -0.00063 0.00047 -0.00101 -0.00047 1.92443 - A11 2.54293 -0.00131 0.00012 -0.00039 -0.00062 2.54231 - A12 3.02057 -0.00007 -0.00022 -0.00646 -0.00679 3.01378 - A13 2.41430 -0.00057 -0.00024 -0.01037 -0.01056 2.40374 - A14 0.77126 0.00061 0.00035 0.01345 0.01384 0.78510 - A15 1.82564 -0.00049 0.00013 0.00035 0.00037 1.82602 - A16 1.38198 0.00005 -0.00024 0.00321 0.00289 1.38487 - A17 3.07540 0.00044 0.00011 -0.00370 -0.00344 3.07196 - A18 1.70551 0.00016 0.00028 -0.00227 -0.00188 1.70363 - A19 1.32772 -0.00004 0.00047 -0.01001 -0.00967 1.31805 - A20 1.85527 -0.00147 -0.00038 -0.00771 -0.00820 1.84706 - A21 1.99061 -0.00002 0.00048 0.01494 0.01483 2.00544 - A22 2.09182 0.00031 0.00026 0.01914 0.01906 2.11088 - A23 1.98704 0.00127 -0.00020 0.00725 0.00699 1.99403 - A24 1.28303 0.00114 -0.00003 0.02219 0.02207 1.30510 - A25 1.85080 -0.00007 -0.00005 0.00068 0.00063 1.85143 - A26 1.81976 -0.00008 0.00037 0.00096 0.00135 1.82111 - A27 1.57032 -0.00062 -0.00013 -0.00996 -0.01007 1.56025 - A28 2.63558 0.00117 -0.00014 0.01768 0.01752 2.65310 - A29 1.98768 -0.00021 0.00041 0.00122 0.00170 1.98938 - A30 2.51051 0.00026 0.00001 -0.00128 -0.00128 2.50923 - A31 1.78499 -0.00005 -0.00042 0.00006 -0.00047 1.78452 - A32 2.60178 -0.00006 0.00076 -0.00678 -0.00596 2.59582 - A33 0.90970 0.00010 0.00062 0.00691 0.00747 0.91717 - A34 2.10746 0.00082 0.00053 0.01193 0.01231 2.11977 - A35 2.07908 0.00098 -0.00000 0.00908 0.00892 2.08800 - A36 1.27308 0.00101 -0.00073 0.00770 0.00662 1.27970 - A37 2.03329 0.00047 -0.00041 0.00819 0.00757 2.04087 - A38 1.85457 0.00024 0.00021 0.01047 0.01063 1.86519 - A39 1.76700 -0.00074 0.00023 0.01103 0.01080 1.77780 - A40 1.04833 -0.00071 0.00000 0.00006 0.00024 1.04857 - A41 1.40757 0.00046 0.00059 0.01191 0.01242 1.42000 - A42 2.89986 0.00021 -0.00015 0.02415 0.02383 2.92369 - A43 1.84092 -0.00006 0.00002 0.00006 -0.00001 1.84091 - A44 1.99264 0.00070 0.00036 0.00424 0.00488 1.99753 - A45 2.11487 0.00058 -0.00008 0.00056 0.00028 2.11515 - A46 1.83143 0.00088 0.00005 0.00428 0.00433 1.83576 - A47 1.99895 -0.00017 0.00001 -0.01023 -0.00952 1.98943 - A48 1.80963 0.00066 -0.00032 0.01494 0.01428 1.82392 - A49 1.92381 0.00003 0.00007 0.00091 -0.00016 1.92365 - A50 1.62914 -0.00077 -0.00011 -0.01322 -0.01254 1.61660 - A51 2.54890 -0.00061 0.00032 -0.01386 -0.01331 2.53558 - A52 2.83310 -0.00007 0.00035 -0.00250 -0.00264 2.83046 - A53 2.84329 0.00093 -0.00016 0.00953 0.00896 2.85225 - A54 1.81546 0.00022 -0.00030 -0.00930 -0.00898 1.80647 - A55 1.88862 0.00347 -0.00107 -0.00219 -0.00308 1.88554 - A56 2.74374 -0.00353 0.00095 -0.00341 -0.00228 2.74146 - A57 1.86944 -0.00089 -0.00043 -0.00415 -0.00458 1.86486 - A58 2.80390 0.00362 0.00058 0.01325 0.01394 2.81784 - A59 2.52107 0.00297 0.00043 -0.00005 0.00061 2.52168 - A60 1.85160 0.00040 0.00002 0.00344 0.00346 1.85507 - A61 1.66538 -0.00199 -0.00033 -0.02440 -0.02460 1.64078 - A62 2.66882 0.00033 0.00067 0.00401 0.00478 2.67360 - A63 1.74490 -0.00129 -0.00045 -0.01026 -0.01063 1.73427 - A64 2.60846 0.00101 0.00034 0.00525 0.00537 2.61383 - A65 1.01256 0.00231 0.00103 0.02915 0.03015 1.04271 - A66 3.73304 -0.00000 0.00065 0.00917 0.00987 3.74291 - A67 3.15634 0.00002 -0.00010 0.00310 0.00080 3.15714 - A68 2.98837 -0.00083 0.00037 -0.03092 -0.03045 2.95792 - A69 2.97613 0.00135 -0.00035 0.05076 0.05048 3.02661 - D1 2.98308 0.00181 0.00118 0.01823 0.01928 3.00236 - D2 -0.00643 0.00216 0.00045 -0.00492 -0.00474 -0.01117 - D3 1.10479 -0.00030 -0.00049 -0.02202 -0.02251 1.08228 - D4 2.97297 -0.00057 -0.00064 -0.07227 -0.07285 2.90012 - D5 -2.14968 0.00071 -0.00019 -0.00196 -0.00244 -2.15211 - D6 -0.28149 0.00044 -0.00034 -0.05221 -0.05278 -0.33428 - D7 0.03051 0.00210 -0.00354 -0.02031 -0.02374 0.00677 - D8 -3.09674 0.00034 -0.00229 -0.02046 -0.02275 -3.11949 - D9 -2.95182 0.00184 -0.00417 -0.04495 -0.04912 -3.00094 - D10 0.20412 0.00008 -0.00292 -0.04509 -0.04813 0.15599 - D11 -3.07649 0.00062 0.00056 -0.00041 0.00020 -3.07629 - D12 2.46339 0.00107 0.00093 -0.00059 0.00027 2.46366 - D13 -1.77551 0.00143 0.00086 0.01168 0.01245 -1.76305 - D14 0.29149 0.00046 0.00054 -0.01888 -0.01867 0.27282 - D15 -0.83106 -0.00107 -0.00120 -0.01488 -0.01628 -0.84734 - D16 2.56487 -0.00085 0.00160 -0.01479 -0.01327 2.55160 - D17 0.23269 -0.00104 -0.00103 0.05070 0.04927 0.28196 - D18 -2.11512 -0.00067 0.00059 -0.04948 -0.04872 -2.16384 - D19 1.02198 -0.00091 0.00059 -0.05166 -0.05093 0.97105 - D20 1.37459 -0.00052 -0.00252 -0.01633 -0.01890 1.35569 - D21 -3.02789 -0.00031 -0.00227 -0.01157 -0.01387 -3.04176 - D22 -1.51164 -0.00025 0.00029 -0.01572 -0.01535 -1.52700 - D23 0.36906 -0.00004 0.00054 -0.01096 -0.01032 0.35873 - D24 1.78317 0.00058 -0.00007 0.01520 0.01510 1.79827 - D25 -2.61931 0.00079 0.00018 0.01996 0.02013 -2.59918 - D26 -1.61723 0.00049 -0.00019 0.00783 0.00779 -1.60943 - D27 1.70184 -0.00020 0.00104 -0.03102 -0.03025 1.67160 - D28 2.33124 0.00117 0.00056 0.06625 0.06698 2.39822 - D29 -0.95773 -0.00052 0.00058 -0.00399 -0.00341 -0.96114 - D30 1.73835 0.00043 0.00054 0.01117 0.01170 1.75005 - D31 -2.95992 -0.00065 0.00019 -0.01205 -0.01185 -2.97177 - D32 -0.26384 0.00030 0.00015 0.00311 0.00326 -0.26057 - D33 1.53932 -0.00018 -0.00062 -0.02059 -0.02120 1.51812 - D34 -1.60201 -0.00005 -0.00107 -0.00695 -0.00798 -1.60999 - D35 -1.76797 -0.00016 -0.00086 -0.02690 -0.02780 -1.79577 - D36 1.37388 -0.00003 -0.00131 -0.01326 -0.01457 1.35931 - D37 3.04749 0.00018 -0.00006 -0.00004 -0.00018 3.04731 - D38 -0.08931 0.00015 -0.00005 0.00215 0.00210 -0.08721 - D39 1.84471 -0.00123 -0.00120 -0.00032 -0.00132 1.84340 - D40 -1.36813 -0.00124 -0.00139 -0.02896 -0.03019 -1.39831 - D41 -2.06494 -0.00047 -0.00000 -0.01093 -0.01085 -2.07579 - D42 0.30286 -0.00017 0.00018 -0.00710 -0.00694 0.29592 - D43 2.29272 -0.00026 -0.00022 -0.01544 -0.01573 2.27699 - D44 -0.89768 0.00024 -0.00191 0.02555 0.02372 -0.87396 - D45 1.14685 -0.00046 0.00019 0.01724 0.01753 1.16437 - D46 -2.76855 -0.00016 0.00037 0.02107 0.02144 -2.74711 - D47 -0.77868 -0.00025 -0.00003 0.01273 0.01264 -0.76604 - D48 2.31410 0.00025 -0.00172 0.05372 0.05210 2.36620 - D49 0.37702 -0.00023 0.00023 -0.00911 -0.00892 0.36810 - D50 2.20889 0.00071 0.00066 0.01475 0.01566 2.22455 - D51 -1.94095 -0.00028 0.00036 0.02213 0.02230 -1.91865 - D52 0.18653 -0.00004 0.00044 -0.01246 -0.01213 0.17441 - D53 -1.93006 -0.00053 -0.00063 -0.01724 -0.01813 -1.94819 - D54 -2.11478 -0.00051 -0.00109 -0.02694 -0.02822 -2.14300 - D55 -0.03329 -0.00002 -0.00012 0.00903 0.00885 -0.02445 - D56 -0.21802 -0.00000 -0.00058 -0.00068 -0.00125 -0.21926 - D57 -2.00613 0.00002 -0.00001 0.01051 0.01054 -1.99559 - D58 2.23074 0.00025 -0.00033 0.01080 0.01042 2.24116 - D59 0.58128 -0.00029 -0.00027 -0.00245 -0.00278 0.57851 - D60 2.40960 0.00053 -0.00038 0.00476 0.00437 2.41397 - D61 2.68437 -0.00053 0.00018 -0.00230 -0.00218 2.68219 - D62 -1.77050 0.00029 0.00006 0.00491 0.00497 -1.76553 - D63 2.93819 0.00038 -0.00049 0.00702 0.00660 2.94479 - D64 -0.20356 0.00030 -0.00022 -0.00122 -0.00140 -0.20496 - D65 -1.18127 0.00013 0.00113 0.01471 0.01585 -1.16542 - D66 -3.06529 -0.00035 0.00022 0.00257 0.00282 -3.06246 - D67 1.96056 0.00025 0.00071 0.02748 0.02821 1.98878 - D68 0.07655 -0.00023 -0.00020 0.01534 0.01519 0.09174 - D69 -1.06600 -0.00048 -0.00060 -0.03706 -0.03767 -1.10366 - D70 -0.76488 -0.00101 -0.00066 -0.03012 -0.03097 -0.79585 - D71 1.97683 -0.00026 -0.00067 -0.03962 -0.04017 1.93666 - D72 -0.00313 0.00026 0.00030 -0.02172 -0.02141 -0.02454 - D73 0.29798 -0.00027 0.00024 -0.01478 -0.01471 0.28327 - D74 3.03969 0.00048 0.00023 -0.02429 -0.02391 3.01578 - D75 0.72540 0.00047 -0.00074 0.00566 0.00484 0.73024 - D76 -0.11746 0.00020 -0.00004 0.00284 0.00282 -0.11464 - D77 -1.32639 -0.00005 -0.00078 -0.01220 -0.01297 -1.33936 - D78 2.77702 0.00038 -0.00045 0.03026 0.02951 2.80653 - D79 -0.91308 -0.00026 -0.00055 -0.03323 -0.03371 -0.94680 - D80 -2.02470 -0.00121 0.00146 -0.07395 -0.07256 -2.09726 - D81 -3.11225 -0.00072 -0.00042 -0.05349 -0.05374 3.11719 - D82 1.59030 -0.00051 -0.00002 -0.01838 -0.01855 1.57175 - D83 0.70723 0.00088 0.00082 0.03405 0.03483 0.74207 - D84 -2.37829 -0.00201 -0.00060 -0.03268 -0.03338 -2.41166 - D85 -0.35086 0.00297 0.00231 0.11147 0.11388 -0.23698 - D86 2.52082 0.00094 0.00115 0.10385 0.10509 2.62591 - D87 0.25789 0.00043 -0.00120 -0.02160 -0.02285 0.23504 - D88 -3.03566 -0.00174 -0.00003 -0.03256 -0.03222 -3.06788 - D89 -2.43359 0.00065 0.00019 -0.03306 -0.03324 -2.46684 - D90 2.47825 -0.00027 0.00021 -0.01340 -0.01329 2.46496 - D91 3.11574 0.00023 0.00053 0.01681 0.01734 3.13308 - D92 2.26097 0.00003 -0.00021 -0.02136 -0.02147 2.23949 - Item Value Threshold Converged? - Maximum Force 0.007882 0.000450 NO - RMS Force 0.001549 0.000300 NO - Maximum Displacement 0.272674 0.001800 NO - RMS Displacement 0.061047 0.001200 NO - Predicted change in Energy=-1.647060D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:05:33 2024, MaxMem= 13421772800 cpu: 5.3 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.925023 3.439257 -0.192995 - 2 1 0 -0.060769 3.556090 -0.646001 - 3 1 0 -1.195244 2.522561 -0.324571 - 4 8 0 -1.315066 -0.009156 -0.313229 - 5 1 0 -0.400143 0.162022 -0.601983 - 6 1 0 -1.385760 -0.978657 -0.307634 - 7 8 0 1.305436 0.726115 -2.046080 - 8 1 0 2.124003 0.771933 -1.525015 - 9 1 0 1.208740 -0.214887 -2.268831 - 10 8 0 1.189838 -4.549999 1.983869 - 11 1 0 1.861557 -4.198015 2.590622 - 12 1 0 0.554790 -5.030903 2.541379 - 13 8 0 -2.550722 -3.390227 -0.929371 - 14 1 0 -1.631844 -3.281770 -0.581202 - 15 1 0 -3.044182 -3.863099 -0.242025 - 16 8 0 0.061157 -2.825443 -0.219223 - 17 1 0 0.299014 -3.100406 0.687338 - 18 1 0 0.561476 -3.469975 -0.771078 - 19 8 0 1.460688 4.154783 -1.386991 - 20 1 0 2.252509 3.602976 -1.273346 - 21 1 0 1.309458 4.197214 -2.347075 - 22 8 0 -3.618505 1.177551 1.064020 - 23 1 0 -2.880889 0.790529 0.552559 - 24 1 0 -4.309949 1.364994 0.410365 - 25 8 0 -1.340869 7.265736 0.612007 - 26 1 0 -0.434256 7.008854 0.339228 - 27 1 0 -1.336501 8.232395 0.587071 - 28 8 0 -3.062672 4.714472 1.182275 - 29 1 0 -2.238318 4.518638 0.692343 - 30 1 0 -3.360350 3.839985 1.484308 - 31 8 0 1.378124 6.765199 -0.396070 - 32 1 0 1.596922 5.843543 -0.660643 - 33 1 0 2.169759 7.131918 0.024830 - 34 8 0 1.579689 -5.078969 -0.778287 - 35 1 0 1.661035 -5.109306 0.199200 - 36 1 0 2.479406 -5.167973 -1.128964 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.982751 0.000000 - 3 H 0.964709 1.567971 0.000000 - 4 O 3.472483 3.794071 2.534576 0.000000 - 5 H 3.344105 3.411277 2.506250 0.974558 0.000000 - 6 H 4.443353 4.736457 3.506439 0.972091 1.535979 - 7 O 3.971147 3.440275 3.527635 3.226519 2.304912 - 8 H 4.264440 3.646563 3.939944 3.729037 2.755956 - 9 H 4.713259 4.297150 4.129517 3.199422 2.347115 - 10 O 8.546320 8.613299 7.812721 5.671901 5.605159 - 11 H 8.593106 8.619583 7.937791 6.005816 5.858151 - 12 H 9.022763 9.180128 8.266263 6.071498 6.144842 - 13 O 7.058824 7.384543 6.096242 3.652139 4.165410 - 14 H 6.769232 7.016325 5.826383 3.298812 3.657489 - 15 H 7.603792 8.006767 6.648462 4.224665 4.829297 - 16 O 6.341901 6.396950 5.494614 3.135969 3.047006 - 17 H 6.711218 6.798249 5.905466 3.627977 3.576955 - 18 H 7.090934 7.054674 6.260664 3.963370 3.760944 - 19 O 2.762104 1.795084 3.293457 5.118218 4.474491 - 20 H 3.360160 2.397293 3.735568 5.166906 4.396301 - 21 H 3.194911 2.276447 3.628844 5.358936 4.717081 - 22 O 3.735003 4.608591 3.099908 2.934437 3.763604 - 23 H 3.375948 4.127706 2.571127 1.959819 2.807506 - 24 H 4.015512 4.896156 3.403158 3.373603 4.214092 - 25 O 3.932290 4.121010 4.836951 7.333538 7.267840 - 26 H 3.642270 3.609951 4.598538 7.103097 6.911306 - 27 H 4.873601 5.001579 5.783878 8.290607 8.211062 - 28 O 2.843780 3.700793 3.249976 5.253886 5.567535 - 29 H 1.916672 2.731187 2.471121 4.729110 4.902476 - 30 H 2.984082 3.937772 3.113733 4.714893 5.161671 - 31 O 4.050631 3.525799 4.962591 7.290543 6.841534 - 32 H 3.515607 2.824995 4.351788 6.546332 6.022574 - 33 H 4.822952 4.267530 5.717648 7.953190 7.454982 - 34 O 8.898107 8.790497 8.104898 5.856525 5.605247 - 35 H 8.939767 8.875137 8.165663 5.927165 5.716401 - 36 H 9.303257 9.099177 8.561216 6.455760 6.080984 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.629184 0.000000 - 8 H 4.106704 0.971421 0.000000 - 9 H 3.340819 0.971829 1.537785 0.000000 - 10 O 4.963786 6.640123 6.442662 6.072809 0.000000 - 11 H 5.413799 6.786407 6.458152 6.317101 0.971210 - 12 H 5.320085 7.399426 7.257471 6.838112 0.972302 - 13 O 2.749429 5.749892 6.287401 5.100048 4.880965 - 14 H 2.332322 5.180408 5.606218 4.508080 4.018691 - 15 H 3.327864 6.575308 7.059725 5.958586 4.832532 - 16 O 2.347766 4.183204 4.347590 3.511815 3.016890 - 17 H 2.886217 4.809025 4.818724 4.229984 2.139131 - 18 H 3.195805 4.448177 4.582979 3.641128 3.025066 - 19 O 5.968206 3.494891 3.450031 4.464878 9.338591 - 20 H 5.929668 3.125763 2.845111 4.081240 8.843626 - 21 H 6.181679 3.484127 3.615496 4.413943 9.761409 - 22 O 3.393496 5.841379 6.312212 6.029019 7.534661 - 23 H 2.470903 4.927717 5.419004 5.069139 6.865909 - 24 H 3.815639 6.162372 6.744861 6.334828 8.228652 - 25 O 8.295648 7.538900 7.664312 8.411865 12.161336 - 26 H 8.069951 6.941832 6.994231 7.853906 11.787688 - 27 H 9.254534 8.381978 8.490847 9.273133 13.104314 - 28 O 6.119116 6.738667 7.055114 7.379274 10.225303 - 29 H 5.652173 5.868593 6.163142 6.561785 9.780617 - 30 H 5.507211 6.627925 6.967574 7.169702 9.557489 - 31 O 8.222785 6.260859 6.144110 7.228937 11.564310 - 32 H 7.454088 5.309659 5.171671 6.280249 10.732422 - 33 H 8.861923 6.787491 6.546261 7.756287 11.885507 - 34 O 5.082121 5.948236 5.923422 5.100845 2.839243 - 35 H 5.157722 6.262577 6.146237 5.500099 1.928702 - 36 H 5.758860 6.079439 5.963695 5.238984 3.425582 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.550409 0.000000 - 13 O 5.701848 4.937825 0.000000 - 14 H 4.806643 4.194203 0.988595 0.000000 - 15 H 5.674710 4.697201 0.969307 1.564507 0.000000 - 16 O 3.608409 3.567723 2.764996 1.790396 3.274200 - 17 H 2.696067 2.688811 3.289184 2.317390 3.552798 - 18 H 3.677129 3.661818 3.117240 2.209553 3.665407 - 19 O 9.260202 10.031429 8.557336 8.094157 9.267753 - 20 H 8.714273 9.590529 8.490832 7.935175 9.211995 - 21 H 9.755282 10.470178 8.630187 8.228290 9.399684 - 22 O 7.826768 7.625213 5.096897 5.151613 5.238679 - 23 H 7.178444 7.046160 4.447904 4.407851 4.723800 - 24 H 8.589998 8.313507 5.244225 5.454160 5.418555 - 25 O 12.065987 12.590605 10.834627 10.618772 11.290776 - 26 H 11.659049 12.279390 10.687827 10.400882 11.195934 - 27 H 12.990646 13.539253 11.783856 11.577050 12.243552 - 28 O 10.279294 10.483583 8.390905 8.312461 8.695039 - 29 H 9.817967 10.119986 8.079461 7.926922 8.472071 - 30 H 9.648921 9.753890 7.665331 7.614030 7.900487 - 31 O 11.373043 12.184191 10.901968 10.489794 11.512656 - 32 H 10.558108 11.383873 10.126089 9.680010 10.767265 - 33 H 11.620915 12.524990 11.571904 11.102449 12.171557 - 34 O 3.493576 3.474610 4.464859 3.685473 4.811039 - 35 H 2.567013 2.591471 4.686982 3.846032 4.887410 - 36 H 3.893312 4.146608 5.338765 4.556335 5.744509 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.976746 0.000000 - 18 H 0.985030 1.527234 0.000000 - 19 O 7.214286 7.634796 7.702264 0.000000 - 20 H 6.872974 7.252294 7.289616 0.971796 0.000000 - 21 H 7.443367 7.967679 7.863143 0.972847 1.547694 - 22 O 5.586643 5.812896 6.514546 6.377269 6.768661 - 23 H 4.725097 5.026861 5.635050 5.824890 6.131522 - 24 H 6.087915 6.423321 6.964446 6.656850 7.135076 - 25 O 10.221963 10.495323 10.990329 4.639262 5.466511 - 26 H 9.862590 10.141795 10.584428 3.836191 4.628078 - 27 H 11.174943 11.450649 11.932826 5.324294 6.146029 - 28 O 8.280871 8.521632 9.161616 5.232128 5.959585 - 29 H 7.749456 8.030437 8.590598 4.258951 4.986973 - 30 H 7.683532 7.886389 8.596685 5.620130 6.258196 - 31 O 9.682257 9.983408 10.274548 2.793388 3.396148 - 32 H 8.815030 9.137607 9.371551 1.843381 2.413575 - 33 H 10.181100 10.423007 10.752683 3.370365 3.761056 - 34 O 2.774323 2.775409 1.904120 9.254558 8.722037 - 35 H 2.819701 2.475693 2.199517 9.401036 8.855625 - 36 H 3.487550 3.511111 2.586453 9.381799 8.775072 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.711091 0.000000 - 23 H 6.129631 0.977473 0.000000 - 24 H 6.870420 0.969791 1.546752 0.000000 - 25 O 5.019585 6.515976 6.656088 6.608696 0.000000 - 26 H 4.261699 6.683476 6.685737 6.846839 0.980992 - 27 H 5.647389 7.430064 7.600506 7.485574 0.966990 - 28 O 5.642640 3.582282 3.978305 3.656576 3.130297 - 29 H 4.682743 3.633995 3.785661 3.783733 2.891093 - 30 H 6.050968 2.707737 3.224472 2.860188 4.071239 - 31 O 3.225785 7.636751 7.398363 7.884588 2.942733 - 32 H 2.374256 7.207401 6.859709 7.489699 3.503268 - 33 H 3.870212 8.368895 8.124085 8.682895 3.561908 - 34 O 9.411784 8.340225 7.491256 8.810527 12.761439 - 35 H 9.654969 8.255060 7.453991 8.809869 12.740624 - 36 H 9.516265 9.069696 8.189264 9.546965 13.123362 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.540301 0.000000 - 28 O 3.589357 3.963549 0.000000 - 29 H 3.095239 3.823133 0.978746 0.000000 - 30 H 4.462618 4.918767 0.971886 1.531905 0.000000 - 31 O 1.970977 3.238583 5.139779 4.394352 5.877570 - 32 H 2.546247 3.983513 5.136435 4.277267 5.761042 - 33 H 2.625811 3.717663 5.878950 5.167780 6.599167 - 34 O 12.305294 13.695283 11.013937 10.433311 10.443709 - 35 H 12.298766 13.679790 10.944700 10.399300 10.341934 - 36 H 12.606353 14.038369 11.563701 10.927238 11.048767 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.983525 0.000000 - 33 H 0.968672 1.567777 0.000000 - 34 O 11.852048 10.923159 12.251487 0.000000 - 35 H 11.892782 10.986735 12.253031 0.981336 0.000000 - 36 H 12.006272 11.056745 12.357769 0.969736 1.561152 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.64D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.486905 -0.257040 0.166104 - 2 1 0 2.532995 0.714191 0.308886 - 3 1 0 1.595767 -0.539187 0.404700 - 4 8 0 -0.917526 -0.851161 0.505230 - 5 1 0 -0.821717 0.118197 0.474737 - 6 1 0 -1.877933 -0.994403 0.550636 - 7 8 0 -0.397451 2.240761 1.266783 - 8 1 0 -0.419995 2.844536 0.506121 - 9 1 0 -1.326936 2.150003 1.535617 - 10 8 0 -5.652859 0.405074 -2.352908 - 11 1 0 -5.358338 0.866136 -3.155359 - 12 1 0 -6.080815 -0.412631 -2.658823 - 13 8 0 -4.184454 -2.074031 1.586844 - 14 1 0 -4.152537 -1.314344 0.955039 - 15 1 0 -4.616270 -2.800294 1.111836 - 16 8 0 -3.837637 0.196677 0.047751 - 17 1 0 -4.132742 0.102602 -0.878583 - 18 1 0 -4.520226 0.798782 0.424350 - 19 8 0 3.005723 2.435810 0.495661 - 20 1 0 2.390458 3.101673 0.145716 - 21 1 0 3.062047 2.611039 1.450938 - 22 8 0 0.452365 -3.379706 -0.078533 - 23 1 0 0.006824 -2.547485 0.175151 - 24 1 0 0.697141 -3.802348 0.759293 - 25 8 0 6.333282 -0.616873 -0.567934 - 26 1 0 6.003139 0.306387 -0.598608 - 27 1 0 7.296344 -0.529978 -0.573349 - 28 8 0 3.931369 -2.621978 -0.472393 - 29 1 0 3.669196 -1.700366 -0.272793 - 30 1 0 3.083834 -3.068704 -0.635747 - 31 8 0 5.612433 2.235089 -0.488102 - 32 1 0 4.676343 2.456623 -0.283217 - 33 1 0 5.912084 2.871070 -1.154483 - 34 8 0 -6.207517 1.635811 0.144880 - 35 1 0 -6.246068 1.390005 -0.804390 - 36 1 0 -6.369655 2.591042 0.185273 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5124174 0.1286491 0.1122225 - Leave Link 202 at Mon Mar 18 18:05:33 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 787.9223390540 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3501 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.11D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 201 - GePol: Fraction of low-weight points (<1% of avg) = 5.74% - GePol: Cavity surface area = 441.485 Ang**2 - GePol: Cavity volume = 383.175 Ang**3 - Leave Link 301 at Mon Mar 18 18:05:33 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.45D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:05:33 2024, MaxMem= 13421772800 cpu: 9.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:05:33 2024, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999952 -0.009591 0.000797 -0.001634 Ang= -1.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.433881445825 - Leave Link 401 at Mon Mar 18 18:05:34 2024, MaxMem= 13421772800 cpu: 23.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36771003. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2101. - Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2811 1125. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2101. - Iteration 1 A^-1*A deviation from orthogonality is 1.84D-13 for 3050 2937. - E= -917.216193284617 - DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.216193284617 IErMin= 1 ErrMin= 2.82D-03 - ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 2.89D-03 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.558 Goal= None Shift= 0.000 - GapD= 0.558 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.08D-04 MaxDP=1.37D-02 OVMax= 2.15D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.08D-04 CP: 9.99D-01 - E= -917.220769776128 Delta-E= -0.004576491511 Rises=F Damp=F - DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.220769776128 IErMin= 2 ErrMin= 3.42D-04 - ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 2.89D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 - Coeff-Com: -0.248D-01 0.102D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.248D-01 0.102D+01 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=6.31D-05 MaxDP=3.14D-03 DE=-4.58D-03 OVMax= 3.82D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.83D-05 CP: 9.99D-01 1.08D+00 - E= -917.220739793481 Delta-E= 0.000029982647 Rises=F Damp=F - DIIS: error= 4.81D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.220769776128 IErMin= 2 ErrMin= 3.42D-04 - ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 8.21D-05 - IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 - Coeff-Com: -0.423D-01 0.629D+00 0.414D+00 - Coeff-En: 0.000D+00 0.580D+00 0.420D+00 - Coeff: -0.133D-01 0.596D+00 0.418D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=2.94D-05 MaxDP=1.82D-03 DE= 3.00D-05 OVMax= 2.23D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.93D-05 CP: 9.99D-01 1.09D+00 6.27D-01 - E= -917.220860019510 Delta-E= -0.000120226030 Rises=F Damp=F - DIIS: error= 6.04D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.220860019510 IErMin= 4 ErrMin= 6.04D-05 - ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 8.21D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.991D-02 0.811D-01 0.130D+00 0.798D+00 - Coeff: -0.991D-02 0.811D-01 0.130D+00 0.798D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=4.66D-06 MaxDP=2.52D-04 DE=-1.20D-04 OVMax= 2.89D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.54D-06 CP: 9.99D-01 1.10D+00 6.89D-01 9.97D-01 - E= -917.220861520272 Delta-E= -0.000001500761 Rises=F Damp=F - DIIS: error= 1.58D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.220861520272 IErMin= 5 ErrMin= 1.58D-05 - ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.00D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.201D-02 0.339D-02 0.338D-01 0.329D+00 0.635D+00 - Coeff: -0.201D-02 0.339D-02 0.338D-01 0.329D+00 0.635D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.16D-06 MaxDP=4.83D-05 DE=-1.50D-06 OVMax= 6.25D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 9.20D-07 CP: 9.99D-01 1.10D+00 6.94D-01 1.02D+00 8.17D-01 - E= -917.220861583536 Delta-E= -0.000000063265 Rises=F Damp=F - DIIS: error= 8.78D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.220861583536 IErMin= 6 ErrMin= 8.78D-06 - ErrMax= 8.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 1.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.518D-03-0.112D-01-0.262D-02 0.506D-01 0.371D+00 0.592D+00 - Coeff: 0.518D-03-0.112D-01-0.262D-02 0.506D-01 0.371D+00 0.592D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=4.39D-07 MaxDP=1.87D-05 DE=-6.33D-08 OVMax= 2.19D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.36D-07 CP: 9.99D-01 1.10D+00 6.96D-01 1.03D+00 8.73D-01 - CP: 6.39D-01 - E= -917.220861607469 Delta-E= -0.000000023933 Rises=F Damp=F - DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.220861607469 IErMin= 7 ErrMin= 2.86D-07 - ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-11 BMatP= 3.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.145D-03-0.268D-02-0.101D-02 0.772D-02 0.762D-01 0.132D+00 - Coeff-Com: 0.788D+00 - Coeff: 0.145D-03-0.268D-02-0.101D-02 0.772D-02 0.762D-01 0.132D+00 - Coeff: 0.788D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=3.77D-08 MaxDP=1.45D-06 DE=-2.39D-08 OVMax= 2.10D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.41D-08 CP: 9.99D-01 1.10D+00 6.96D-01 1.03D+00 8.77D-01 - CP: 6.49D-01 9.99D-01 - E= -917.220861607502 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 2.75D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.220861607502 IErMin= 8 ErrMin= 2.75D-07 - ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 7.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.403D-04-0.619D-03-0.367D-03 0.147D-03 0.124D-01 0.258D-01 - Coeff-Com: 0.469D+00 0.494D+00 - Coeff: 0.403D-04-0.619D-03-0.367D-03 0.147D-03 0.124D-01 0.258D-01 - Coeff: 0.469D+00 0.494D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.75D-08 MaxDP=8.11D-07 DE=-3.34D-11 OVMax= 9.70D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.03D-08 CP: 9.99D-01 1.10D+00 6.96D-01 1.03D+00 8.77D-01 - CP: 6.50D-01 1.04D+00 6.23D-01 - E= -917.220861607539 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.220861607539 IErMin= 9 ErrMin= 4.20D-08 - ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 5.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.364D-05 0.110D-03-0.383D-05-0.887D-03-0.501D-02-0.728D-02 - Coeff-Com: 0.670D-01 0.170D+00 0.776D+00 - Coeff: -0.364D-05 0.110D-03-0.383D-05-0.887D-03-0.501D-02-0.728D-02 - Coeff: 0.670D-01 0.170D+00 0.776D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=3.55D-09 MaxDP=1.23D-07 DE=-3.64D-11 OVMax= 1.87D-07 - - Error on total polarization charges = 0.01857 - SCF Done: E(RB3LYP) = -917.220861608 A.U. after 9 cycles - NFock= 9 Conv=0.36D-08 -V/T= 2.0094 - KE= 9.086360298570D+02 PE=-3.739951386548D+03 EE= 1.126172156029D+03 - Leave Link 502 at Mon Mar 18 18:05:49 2024, MaxMem= 13421772800 cpu: 363.4 elap: 14.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 259 - Leave Link 701 at Mon Mar 18 18:05:50 2024, MaxMem= 13421772800 cpu: 38.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:05:50 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:05:52 2024, MaxMem= 13421772800 cpu: 54.4 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.73867152D+00 6.31435811D+00-2.17990001D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001294746 0.004574464 0.001352915 - 2 1 -0.002337853 -0.000081763 0.001479260 - 3 1 -0.001108191 -0.005231796 -0.001228485 - 4 8 -0.000170948 0.001499683 0.000704261 - 5 1 0.000226693 0.002058830 -0.001587639 - 6 1 0.000524768 -0.001441898 -0.000312629 - 7 8 -0.002606507 -0.002479295 0.004480602 - 8 1 -0.000356052 -0.001104036 -0.000486625 - 9 1 0.001660323 0.000840493 -0.002390582 - 10 8 -0.001083073 0.001766298 -0.001323837 - 11 1 -0.000307546 -0.000569751 0.000561339 - 12 1 0.001190878 0.000129165 -0.000416735 - 13 8 0.001610776 0.001022541 0.001025919 - 14 1 -0.003298495 -0.000993949 -0.001606010 - 15 1 0.000164764 0.000092014 0.000225985 - 16 8 0.000521501 0.000056348 -0.000902460 - 17 1 -0.000209765 -0.000210712 0.000534252 - 18 1 0.000246805 0.000518151 0.002464455 - 19 8 0.003308639 -0.000462439 -0.001893781 - 20 1 -0.000685296 0.000269344 -0.000319527 - 21 1 0.000572494 0.000084809 0.000317867 - 22 8 0.000068437 0.001565666 -0.000384935 - 23 1 0.001710000 -0.000406885 0.000171724 - 24 1 -0.000056777 -0.000354706 -0.000031881 - 25 8 0.003678863 -0.002202539 -0.001062370 - 26 1 0.000457934 0.001555172 -0.000894718 - 27 1 0.000078077 0.002618451 -0.000356504 - 28 8 -0.002462954 -0.002897779 0.002694681 - 29 1 -0.000186663 0.000150214 -0.000348535 - 30 1 0.000110255 -0.001087569 -0.000993195 - 31 8 -0.001543080 -0.000739114 0.000014244 - 32 1 -0.002059698 0.002786564 0.000035858 - 33 1 0.000561388 -0.000397563 0.000894584 - 34 8 0.000482904 -0.000178265 0.001032069 - 35 1 -0.000045973 -0.000715108 -0.001342631 - 36 1 0.000048628 -0.000033042 -0.000106938 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005231796 RMS 0.001518607 - Leave Link 716 at Mon Mar 18 18:05:52 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006697374 RMS 0.001049788 - Search for a local minimum. - Step number 25 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10498D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 24 25 - DE= -1.65D-03 DEPred=-1.65D-03 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 2.2744D+00 1.0280D+00 - Trust test= 1.00D+00 RLast= 3.43D-01 DXMaxT set to 1.35D+00 - ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 - ITU= 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00011 0.00031 0.00128 0.00229 0.00322 - Eigenvalues --- 0.00378 0.00391 0.00459 0.00559 0.00584 - Eigenvalues --- 0.00654 0.00708 0.00779 0.00837 0.00869 - Eigenvalues --- 0.00911 0.00931 0.01068 0.01174 0.01185 - Eigenvalues --- 0.01285 0.01389 0.01424 0.01458 0.01479 - Eigenvalues --- 0.01551 0.01588 0.01881 0.02266 0.02555 - Eigenvalues --- 0.03023 0.03381 0.04173 0.04683 0.04807 - Eigenvalues --- 0.05069 0.05249 0.05425 0.05703 0.05846 - Eigenvalues --- 0.06467 0.06758 0.07036 0.07152 0.07359 - Eigenvalues --- 0.07506 0.08161 0.08720 0.09201 0.09541 - Eigenvalues --- 0.09764 0.10043 0.10757 0.11544 0.11752 - Eigenvalues --- 0.13006 0.13194 0.14010 0.14081 0.14413 - Eigenvalues --- 0.14930 0.15459 0.15637 0.15990 0.16041 - Eigenvalues --- 0.16120 0.16237 0.16425 0.16880 0.17128 - Eigenvalues --- 0.18149 0.18666 0.18986 0.19384 0.22221 - Eigenvalues --- 0.24246 0.39318 0.41040 0.42377 0.43761 - Eigenvalues --- 0.45733 0.48047 0.50035 0.50410 0.51534 - Eigenvalues --- 0.51650 0.52468 0.53159 0.53302 0.53353 - Eigenvalues --- 0.53364 0.53378 0.53384 0.53386 0.53440 - Eigenvalues --- 0.53696 0.54029 0.54714 0.60518 0.62733 - Eigenvalues --- 0.68581 1.03072 - RFO step: Lambda=-3.01547685D-03 EMin= 1.08615307D-04 - Quartic linear search produced a step of 0.25312. - Iteration 1 RMS(Cart)= 0.07910376 RMS(Int)= 0.01135317 - Iteration 2 RMS(Cart)= 0.01022771 RMS(Int)= 0.00124517 - Iteration 3 RMS(Cart)= 0.00068496 RMS(Int)= 0.00097426 - Iteration 4 RMS(Cart)= 0.00001224 RMS(Int)= 0.00097420 - Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00097420 - ITry= 1 IFail=0 DXMaxC= 4.83D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85713 -0.00426 -0.00038 -0.00415 -0.00479 1.85234 - R2 1.82304 0.00217 -0.00138 0.00277 0.00205 1.82509 - R3 3.62198 -0.00262 -0.00308 -0.07424 -0.07733 3.54466 - R4 3.39222 -0.00153 0.02128 0.02128 0.04246 3.43467 - R5 4.78965 -0.00162 -0.00430 -0.02544 -0.02767 4.76198 - R6 4.85873 -0.00218 -0.00948 -0.03159 -0.04195 4.81678 - R7 1.84165 0.00113 -0.00034 0.00115 0.00101 1.84265 - R8 1.83699 0.00057 -0.00070 0.00133 0.00062 1.83761 - R9 3.70352 -0.00022 -0.00179 -0.02320 -0.02554 3.67798 - R10 4.43540 0.00007 -0.00636 0.00254 -0.00333 4.43208 - R11 4.40745 -0.00055 -0.00303 -0.01037 -0.01400 4.39345 - R12 4.43663 -0.00047 -0.00236 -0.02946 -0.03111 4.40552 - R13 1.83572 -0.00076 -0.00110 -0.00247 -0.00345 1.83227 - R14 1.83649 -0.00106 0.00072 -0.00008 -0.00011 1.83639 - R15 6.60439 0.00094 -0.00149 0.06236 0.06018 6.66457 - R16 5.37648 0.00084 0.00006 0.07837 0.07837 5.45485 - R17 1.83532 -0.00008 -0.00003 0.00014 0.00011 1.83543 - R18 1.83739 -0.00055 -0.00092 0.00016 0.00061 1.83800 - R19 4.04237 -0.00098 -0.00302 -0.04307 -0.04590 3.99647 - R20 3.64472 0.00032 -0.00029 -0.02152 -0.02081 3.62391 - R21 4.89717 -0.00059 -0.01185 -0.06415 -0.07726 4.81991 - R22 1.86817 -0.00221 -0.00029 -0.00023 -0.00049 1.86769 - R23 1.83172 0.00001 -0.00041 -0.00069 -0.00109 1.83063 - R24 4.17545 0.00113 0.00968 0.04897 0.05831 4.23376 - R25 1.84578 -0.00043 -0.00141 -0.00121 -0.00253 1.84325 - R26 1.86144 -0.00074 -0.00082 -0.00099 -0.00142 1.86002 - R27 4.15649 0.00006 0.01199 -0.02294 -0.01113 4.14535 - R28 1.83643 -0.00014 -0.00050 -0.00143 -0.00218 1.83425 - R29 1.83841 -0.00066 -0.00042 -0.00104 -0.00106 1.83735 - R30 3.48349 0.00110 0.01177 0.01295 0.02496 3.50845 - R31 4.48669 0.00056 -0.00136 0.02512 0.02341 4.51010 - R32 1.84716 0.00024 0.00116 0.00328 0.00444 1.85159 - R33 1.83264 0.00001 -0.00046 -0.00064 -0.00110 1.83154 - R34 1.85381 0.00026 -0.00065 0.00329 0.00264 1.85644 - R35 1.82735 0.00262 -0.00316 0.00137 -0.00179 1.82555 - R36 5.91540 0.00521 -0.00272 0.04367 0.03964 5.95505 - R37 5.46337 -0.00148 -0.00579 0.01389 0.00932 5.47270 - R38 1.84956 -0.00070 0.00122 0.00312 0.00495 1.85451 - R39 1.83660 0.00064 0.00058 0.00429 0.00487 1.84147 - R40 1.85859 -0.00059 0.00122 0.00148 0.00270 1.86130 - R41 1.83052 0.00070 0.00160 0.00423 0.00583 1.83636 - R42 1.85446 -0.00098 -0.00344 -0.00411 -0.00754 1.84691 - R43 1.83253 0.00009 -0.00245 -0.00274 -0.00518 1.82735 - A1 1.87175 -0.00126 -0.00184 -0.00228 -0.00429 1.86746 - A2 2.41667 -0.00319 0.00467 0.02444 0.02747 2.44414 - A3 1.98909 0.00448 -0.00219 -0.01387 -0.01778 1.97131 - A4 2.91887 -0.00184 0.00362 0.03260 0.03647 2.95533 - A5 2.86427 -0.00032 -0.00015 -0.00866 -0.00855 2.85571 - A6 2.46105 -0.00018 -0.00396 -0.01158 -0.01644 2.44461 - A7 1.34780 0.00033 -0.00062 0.00004 0.00123 1.34903 - A8 3.11606 -0.00040 -0.00207 -0.00777 -0.01064 3.10542 - A9 1.81848 0.00005 0.00261 0.00765 0.00929 1.82777 - A10 1.92443 -0.00008 -0.00012 -0.00529 -0.00519 1.91924 - A11 2.54231 0.00039 -0.00016 0.00596 0.00215 2.54445 - A12 3.01378 -0.00012 -0.00172 0.00631 0.00458 3.01836 - A13 2.40374 -0.00033 -0.00267 0.00033 -0.00272 2.40102 - A14 0.78510 0.00039 0.00350 0.00144 0.00517 0.79026 - A15 1.82602 0.00040 0.00009 0.00606 0.00552 1.83153 - A16 1.38487 0.00042 0.00073 0.01453 0.01510 1.39997 - A17 3.07196 -0.00083 -0.00087 -0.02110 -0.02152 3.05044 - A18 1.70363 -0.00043 -0.00048 -0.01554 -0.01582 1.68780 - A19 1.31805 -0.00083 -0.00245 -0.04113 -0.04387 1.27418 - A20 1.84706 -0.00065 -0.00208 -0.00547 -0.00816 1.83890 - A21 2.00544 0.00007 0.00375 -0.00044 0.00289 2.00832 - A22 2.11088 0.00016 0.00482 -0.00375 0.00054 2.11142 - A23 1.99403 0.00084 0.00177 0.04291 0.04413 2.03816 - A24 1.30510 0.00060 0.00559 0.02739 0.03293 1.33802 - A25 1.85143 -0.00046 0.00016 -0.00121 -0.00105 1.85038 - A26 1.82111 -0.00016 0.00034 -0.02532 -0.02373 1.79739 - A27 1.56025 -0.00042 -0.00255 -0.01186 -0.01406 1.54619 - A28 2.65310 0.00096 0.00443 0.04781 0.05192 2.70501 - A29 1.98938 -0.00034 0.00043 -0.02015 -0.01966 1.96972 - A30 2.50923 0.00028 -0.00032 0.02440 0.02350 2.53274 - A31 1.78452 0.00006 -0.00012 -0.00455 -0.00466 1.77985 - A32 2.59582 -0.00044 -0.00151 -0.02398 -0.02547 2.57035 - A33 0.91717 0.00003 0.00189 -0.02947 -0.02714 0.89004 - A34 2.11977 0.00053 0.00312 0.00864 0.01214 2.13191 - A35 2.08800 0.00072 0.00226 0.02772 0.02973 2.11773 - A36 1.27970 0.00047 0.00168 0.03517 0.03605 1.31575 - A37 2.04087 -0.00042 0.00192 -0.00452 -0.00406 2.03681 - A38 1.86519 0.00099 0.00269 0.03611 0.03930 1.90450 - A39 1.77780 -0.00103 0.00273 -0.07291 -0.06898 1.70883 - A40 1.04857 -0.00067 0.00006 -0.00711 -0.00658 1.04198 - A41 1.42000 0.00064 0.00314 -0.00630 -0.00350 1.41649 - A42 2.92369 -0.00064 0.00603 -0.00445 0.00002 2.92372 - A43 1.84091 -0.00003 -0.00000 0.00051 0.00033 1.84124 - A44 1.99753 0.00054 0.00124 0.03251 0.03352 2.03105 - A45 2.11515 0.00068 0.00007 0.00864 0.00814 2.12329 - A46 1.83576 -0.00025 0.00110 0.00104 0.00214 1.83790 - A47 1.98943 -0.00003 -0.00241 -0.01250 -0.01100 1.97843 - A48 1.82392 -0.00098 0.00362 0.01047 0.01358 1.83749 - A49 1.92365 0.00082 -0.00004 0.01387 0.01136 1.93500 - A50 1.61660 0.00122 -0.00317 0.00581 0.00458 1.62119 - A51 2.53558 0.00015 -0.00337 -0.02473 -0.02702 2.50856 - A52 2.83046 -0.00031 -0.00067 -0.01350 -0.01581 2.81465 - A53 2.85225 -0.00084 0.00227 0.02792 0.02853 2.88078 - A54 1.80647 0.00258 -0.00227 -0.00039 0.00030 1.80678 - A55 1.88554 -0.00670 -0.00078 -0.00884 -0.00883 1.87671 - A56 2.74146 0.00265 -0.00058 -0.00834 -0.00812 2.73334 - A57 1.86486 -0.00086 -0.00116 -0.00569 -0.00685 1.85801 - A58 2.81784 0.00018 0.00353 0.01531 0.01854 2.83638 - A59 2.52168 0.00029 0.00015 0.00273 0.00361 2.52529 - A60 1.85507 0.00013 0.00088 0.00271 0.00359 1.85866 - A61 1.64078 -0.00093 -0.00623 -0.02431 -0.03048 1.61030 - A62 2.67360 -0.00022 0.00121 -0.02675 -0.02535 2.64825 - A63 1.73427 -0.00047 -0.00269 0.00353 0.00084 1.73511 - A64 2.61383 0.00025 0.00136 -0.00090 0.00101 2.61484 - A65 1.04271 0.00068 0.00763 -0.00347 0.00429 1.04700 - A66 3.74291 -0.00003 0.00250 0.00235 0.00410 3.74700 - A67 3.15714 -0.00002 0.00020 0.00328 -0.00411 3.15303 - A68 2.95792 -0.00023 -0.00771 -0.06610 -0.07305 2.88486 - A69 3.02661 0.00039 0.01278 0.05664 0.06852 3.09513 - D1 3.00236 -0.00024 0.00488 0.01602 0.02154 3.02390 - D2 -0.01117 -0.00098 -0.00120 -0.07528 -0.07750 -0.08867 - D3 1.08228 0.00003 -0.00570 -0.01426 -0.01997 1.06231 - D4 2.90012 -0.00020 -0.01844 -0.07969 -0.09784 2.80228 - D5 -2.15211 0.00005 -0.00062 0.05487 0.05259 -2.09952 - D6 -0.33428 -0.00018 -0.01336 -0.01055 -0.02528 -0.35955 - D7 0.00677 0.00066 -0.00601 0.05836 0.05278 0.05955 - D8 -3.11949 0.00071 -0.00576 0.05727 0.05218 -3.06731 - D9 -3.00094 0.00021 -0.01243 -0.03786 -0.05096 -3.05190 - D10 0.15599 0.00026 -0.01218 -0.03896 -0.05156 0.10443 - D11 -3.07629 -0.00074 0.00005 -0.05787 -0.05796 -3.13425 - D12 2.46366 -0.00067 0.00007 -0.08957 -0.08927 2.37440 - D13 -1.76305 -0.00023 0.00315 -0.06517 -0.06186 -1.82491 - D14 0.27282 -0.00030 -0.00473 -0.07200 -0.07795 0.19486 - D15 -0.84734 0.00031 -0.00412 0.01549 0.00996 -0.83737 - D16 2.55160 0.00015 -0.00336 -0.01217 -0.01612 2.53548 - D17 0.28196 0.00072 0.01247 0.06730 0.07846 0.36042 - D18 -2.16384 -0.00067 -0.01233 -0.14623 -0.15826 -2.32210 - D19 0.97105 -0.00077 -0.01289 -0.14758 -0.16013 0.81092 - D20 1.35569 0.00001 -0.00478 0.00345 -0.00170 1.35399 - D21 -3.04176 0.00016 -0.00351 0.04205 0.03834 -3.00342 - D22 -1.52700 -0.00013 -0.00389 -0.02387 -0.02731 -1.55431 - D23 0.35873 0.00002 -0.00261 0.01473 0.01273 0.37147 - D24 1.79827 0.00010 0.00382 0.04223 0.04574 1.84401 - D25 -2.59918 0.00025 0.00510 0.08084 0.08579 -2.51340 - D26 -1.60943 0.00048 0.00197 0.04503 0.04762 -1.56181 - D27 1.67160 -0.00018 -0.00766 -0.08881 -0.09692 1.57468 - D28 2.39822 0.00053 0.01695 0.12882 0.14592 2.54414 - D29 -0.96114 -0.00034 -0.00086 0.00410 0.00283 -0.95832 - D30 1.75005 0.00045 0.00296 0.03916 0.04237 1.79242 - D31 -2.97177 -0.00051 -0.00300 -0.02646 -0.02997 -3.00175 - D32 -0.26057 0.00027 0.00083 0.00860 0.00957 -0.25101 - D33 1.51812 0.00007 -0.00537 0.01011 0.00503 1.52315 - D34 -1.60999 0.00018 -0.00202 0.05035 0.04847 -1.56151 - D35 -1.79577 -0.00002 -0.00704 0.02110 0.01440 -1.78137 - D36 1.35931 0.00009 -0.00369 0.06134 0.05784 1.41714 - D37 3.04731 -0.00007 -0.00005 -0.00447 -0.00606 3.04125 - D38 -0.08721 0.00003 0.00053 0.00184 0.00224 -0.08497 - D39 1.84340 0.00033 -0.00033 0.00776 0.00949 1.85288 - D40 -1.39831 0.00011 -0.00764 -0.05171 -0.05757 -1.45588 - D41 -2.07579 0.00059 -0.00275 0.03978 0.03784 -2.03795 - D42 0.29592 0.00009 -0.00176 0.00015 -0.00136 0.29456 - D43 2.27699 -0.00011 -0.00398 0.00810 0.00429 2.28128 - D44 -0.87396 -0.00093 0.00600 -0.14609 -0.13989 -1.01385 - D45 1.16437 0.00079 0.00444 0.09790 0.10315 1.26752 - D46 -2.74711 0.00029 0.00543 0.05826 0.06395 -2.68315 - D47 -0.76604 0.00009 0.00320 0.06621 0.06960 -0.69644 - D48 2.36620 -0.00073 0.01319 -0.08798 -0.07458 2.29162 - D49 0.36810 0.00013 -0.00226 -0.00110 -0.00306 0.36504 - D50 2.22455 0.00028 0.00396 -0.02351 -0.01949 2.20506 - D51 -1.91865 0.00015 0.00565 0.00459 0.01010 -1.90854 - D52 0.17441 -0.00012 -0.00307 -0.02986 -0.03289 0.14151 - D53 -1.94819 -0.00045 -0.00459 -0.00752 -0.01195 -1.96015 - D54 -2.14300 -0.00023 -0.00714 0.00817 0.00084 -2.14217 - D55 -0.02445 -0.00006 0.00224 0.00698 0.00934 -0.01511 - D56 -0.21926 0.00017 -0.00032 0.02267 0.02213 -0.19713 - D57 -1.99559 0.00001 0.00267 0.01131 0.01391 -1.98168 - D58 2.24116 0.00020 0.00264 0.03747 0.04018 2.28134 - D59 0.57851 -0.00023 -0.00070 -0.00938 -0.01055 0.56796 - D60 2.41397 0.00040 0.00111 0.00950 0.01006 2.42403 - D61 2.68219 -0.00048 -0.00055 -0.04342 -0.04423 2.63796 - D62 -1.76553 0.00015 0.00126 -0.02454 -0.02362 -1.78915 - D63 2.94479 0.00034 0.00167 0.05078 0.05155 2.99634 - D64 -0.20496 0.00028 -0.00035 0.02673 0.02643 -0.17852 - D65 -1.16542 0.00001 0.00401 -0.05383 -0.05042 -1.21584 - D66 -3.06246 -0.00025 0.00071 -0.03797 -0.03785 -3.10032 - D67 1.98878 0.00011 0.00714 -0.01611 -0.00940 1.97937 - D68 0.09174 -0.00014 0.00384 -0.00025 0.00316 0.09490 - D69 -1.10366 -0.00031 -0.00953 0.01278 0.00294 -1.10072 - D70 -0.79585 -0.00044 -0.00784 0.01720 0.00840 -0.78744 - D71 1.93666 -0.00020 -0.01017 0.01527 0.00505 1.94171 - D72 -0.02454 0.00017 -0.00542 -0.00948 -0.01477 -0.03931 - D73 0.28327 0.00004 -0.00372 -0.00506 -0.00931 0.27397 - D74 3.01578 0.00028 -0.00605 -0.00699 -0.01266 3.00312 - D75 0.73024 0.00047 0.00122 0.05620 0.05743 0.78767 - D76 -0.11464 -0.00003 0.00071 0.00086 0.00150 -0.11314 - D77 -1.33936 -0.00052 -0.00328 0.01271 0.00950 -1.32987 - D78 2.80653 -0.00083 0.00747 -0.02084 -0.01324 2.79329 - D79 -0.94680 -0.00076 -0.00853 -0.08370 -0.09319 -1.03999 - D80 -2.09726 0.00072 -0.01837 0.08779 0.06996 -2.02730 - D81 3.11719 0.00018 -0.01360 -0.04460 -0.05764 3.05956 - D82 1.57175 0.00012 -0.00470 0.01660 0.01128 1.58303 - D83 0.74207 0.00001 0.00882 -0.00173 0.00616 0.74822 - D84 -2.41166 -0.00140 -0.00845 -0.05969 -0.06786 -2.47953 - D85 -0.23698 0.00136 0.02882 0.12943 0.15928 -0.07770 - D86 2.62591 0.00066 0.02660 0.16753 0.19408 2.82000 - D87 0.23504 0.00056 -0.00578 -0.04568 -0.05081 0.18423 - D88 -3.06788 -0.00062 -0.00815 -0.07914 -0.08687 3.12844 - D89 -2.46684 -0.00073 -0.00841 -0.11435 -0.12319 -2.59003 - D90 2.46496 -0.00018 -0.00336 -0.01073 -0.01357 2.45139 - D91 3.13308 0.00008 0.00439 0.00955 0.01316 -3.13694 - D92 2.23949 0.00015 -0.00544 0.00665 0.00147 2.24096 - Item Value Threshold Converged? - Maximum Force 0.006697 0.000450 NO - RMS Force 0.001050 0.000300 NO - Maximum Displacement 0.483000 0.001800 NO - RMS Displacement 0.088700 0.001200 NO - Predicted change in Energy=-2.009351D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:05:53 2024, MaxMem= 13421772800 cpu: 2.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.950605 3.459532 -0.253841 - 2 1 0 -0.081789 3.567959 -0.694554 - 3 1 0 -1.222375 2.542421 -0.387283 - 4 8 0 -1.324756 0.024612 -0.372490 - 5 1 0 -0.408772 0.200353 -0.656901 - 6 1 0 -1.399286 -0.944912 -0.364290 - 7 8 0 1.374022 0.614447 -1.984642 - 8 1 0 2.155843 0.665302 -1.413424 - 9 1 0 1.279452 -0.329242 -2.196421 - 10 8 0 1.140728 -4.454406 1.961860 - 11 1 0 1.787017 -4.088360 2.587705 - 12 1 0 0.542019 -5.000553 2.499700 - 13 8 0 -2.585525 -3.325575 -0.947180 - 14 1 0 -1.657115 -3.241418 -0.618878 - 15 1 0 -3.077690 -3.775875 -0.244731 - 16 8 0 0.033660 -2.779880 -0.243803 - 17 1 0 0.240448 -3.039528 0.673388 - 18 1 0 0.571498 -3.419798 -0.763459 - 19 8 0 1.490847 4.096425 -1.436868 - 20 1 0 2.267845 3.545139 -1.251107 - 21 1 0 1.400618 4.100394 -2.404951 - 22 8 0 -3.548428 1.210440 1.113581 - 23 1 0 -2.817813 0.814082 0.594783 - 24 1 0 -4.267542 1.348403 0.478596 - 25 8 0 -1.285935 7.207783 0.753895 - 26 1 0 -0.442993 6.983612 0.301921 - 27 1 0 -1.279237 8.169713 0.842663 - 28 8 0 -3.029983 4.625197 1.221954 - 29 1 0 -2.213039 4.464646 0.702430 - 30 1 0 -3.345611 3.727820 1.433307 - 31 8 0 1.286468 6.757921 -0.553675 - 32 1 0 1.525000 5.824729 -0.759573 - 33 1 0 1.986991 7.099462 0.026783 - 34 8 0 1.617643 -5.009795 -0.758126 - 35 1 0 1.678888 -5.039892 0.216833 - 36 1 0 2.522048 -5.083179 -1.092405 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980217 0.000000 - 3 H 0.965794 1.564314 0.000000 - 4 O 3.457274 3.768819 2.519933 0.000000 - 5 H 3.328406 3.383652 2.493978 0.975090 0.000000 - 6 H 4.428616 4.712841 3.491893 0.972419 1.542197 - 7 O 4.061289 3.536516 3.606926 3.198491 2.261133 - 8 H 4.336170 3.734861 3.998612 3.688983 2.713992 - 9 H 4.806411 4.392808 4.216464 3.199037 2.345355 - 10 O 8.480178 8.538701 7.749730 5.620445 5.561083 - 11 H 8.517020 8.537264 7.866018 5.946631 5.808788 - 12 H 9.021250 9.165794 8.267056 6.081661 6.157723 - 13 O 7.013655 7.338482 6.050210 3.625405 4.153876 - 14 H 6.747973 6.989635 5.804777 3.292130 3.661365 - 15 H 7.541597 7.944159 6.586606 4.187219 4.806599 - 16 O 6.316577 6.364870 5.470384 3.118819 3.041083 - 17 H 6.672042 6.755293 5.867115 3.596204 3.562020 - 18 H 7.064113 7.018567 6.237592 3.951278 3.752037 - 19 O 2.786732 1.817551 3.298201 5.063613 4.404121 - 20 H 3.370502 2.414757 3.732729 5.106159 4.324922 - 21 H 3.250574 2.325183 3.657644 5.307595 4.641109 - 22 O 3.698235 4.565614 3.072017 2.925629 3.743303 - 23 H 3.347392 4.090483 2.548928 1.946303 2.783317 - 24 H 3.999424 4.880905 3.383558 3.337178 4.182998 - 25 O 3.895813 4.098327 4.803324 7.271051 7.201654 - 26 H 3.603565 3.576327 4.561427 7.046986 6.850775 - 27 H 4.847280 4.997305 5.760418 8.235371 8.155802 - 28 O 2.803668 3.671866 3.192968 5.159014 5.475407 - 29 H 1.875753 2.701451 2.421536 4.653859 4.825697 - 30 H 2.941853 3.899471 3.037737 4.588954 5.043512 - 31 O 3.996719 3.473878 4.908403 7.224179 6.773934 - 32 H 3.461003 2.771103 4.296535 6.473971 5.948413 - 33 H 4.685863 4.155923 5.589106 7.821802 7.335177 - 34 O 8.864520 8.744711 8.077079 5.843945 5.591266 - 35 H 8.909320 8.833216 8.140870 5.917634 5.708057 - 36 H 9.259613 9.043254 8.524534 6.434727 6.057647 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.570487 0.000000 - 8 H 4.041338 0.969598 0.000000 - 9 H 3.303239 0.971773 1.539566 0.000000 - 10 O 4.917235 6.428264 6.215659 5.858969 0.000000 - 11 H 5.361722 6.572162 6.224337 6.105444 0.971268 - 12 H 5.330978 7.233932 7.072402 6.664720 0.972625 - 13 O 2.722955 5.681383 6.214906 5.047440 4.860220 - 14 H 2.324915 5.091247 5.516558 4.426379 3.994931 - 15 H 3.293279 6.489989 6.962741 5.888383 4.808794 - 16 O 2.331301 4.043334 4.212001 3.371993 2.982379 - 17 H 2.855332 4.658502 4.663613 4.081786 2.114839 - 18 H 3.188791 4.290742 4.429520 3.479384 2.970151 - 19 O 5.909177 3.526737 3.495050 4.495347 9.208184 - 20 H 5.864712 3.150548 2.886581 4.108695 8.694037 - 21 H 6.120365 3.511295 3.654223 4.436197 9.608392 - 22 O 3.383556 5.846768 6.262717 6.052698 7.402583 - 23 H 2.454811 4.925928 5.365844 5.087788 6.730223 - 24 H 3.767843 6.199473 6.730990 6.382738 8.069823 - 25 O 8.229800 7.618860 7.703710 8.490719 11.973075 - 26 H 8.013727 7.006867 7.043962 7.917473 11.665841 - 27 H 9.194973 8.492083 8.556043 9.381640 12.902605 - 28 O 6.016764 6.764882 7.036957 7.402904 10.019056 - 29 H 5.573455 5.908587 6.164331 6.601681 9.611629 - 30 H 5.371588 6.606844 6.910056 7.143240 9.346412 - 31 O 8.159827 6.308534 6.214095 7.275063 11.491972 - 32 H 7.384831 5.354496 5.238814 6.324254 10.640230 - 33 H 8.736805 6.817403 6.595538 7.786457 11.745321 - 34 O 5.077425 5.761579 5.738102 4.908222 2.816776 - 35 H 5.155747 6.075442 5.952686 5.307878 1.917689 - 36 H 5.747371 5.880221 5.769073 5.036150 3.410563 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.545917 0.000000 - 13 O 5.674185 4.946521 0.000000 - 14 H 4.781373 4.201937 0.988337 0.000000 - 15 H 5.637882 4.704682 0.968727 1.563222 0.000000 - 16 O 3.578242 3.566037 2.766343 1.792323 3.266881 - 17 H 2.675170 2.696661 3.270197 2.304660 3.520680 - 18 H 3.626949 3.625998 3.163768 2.240411 3.703032 - 19 O 9.125547 9.957502 8.481903 8.026376 9.179642 - 20 H 8.557919 9.490831 8.417498 7.865264 9.120569 - 21 H 9.598521 10.374007 8.553330 8.151196 9.314366 - 22 O 7.662720 7.565019 5.074381 5.137851 5.189406 - 23 H 7.014993 6.980484 4.423615 4.389450 4.673331 - 24 H 8.406213 8.217419 5.167987 5.393073 5.310101 - 25 O 11.849418 12.467265 10.748684 10.545524 11.173557 - 26 H 11.523295 12.223776 10.603303 10.337950 11.090853 - 27 H 12.755682 13.398457 11.706903 11.510552 12.129053 - 28 O 10.049618 10.346346 8.253330 8.194941 8.528273 - 29 H 9.628532 10.020505 7.971669 7.838261 8.339720 - 30 H 9.421739 9.614330 7.482969 7.458737 7.693701 - 31 O 11.303124 12.171236 10.808518 10.423805 11.406234 - 32 H 10.466243 11.347944 10.032929 9.609405 10.659335 - 33 H 11.478923 12.434373 11.425319 10.983178 11.999903 - 34 O 3.474524 3.430813 4.531993 3.724324 4.881832 - 35 H 2.556979 2.550588 4.741206 3.880959 4.943260 - 36 H 3.882416 4.102507 5.403477 4.591484 5.812458 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.975406 0.000000 - 18 H 0.984280 1.522736 0.000000 - 19 O 7.129542 7.545761 7.602124 0.000000 - 20 H 6.783223 7.153451 7.185106 0.970644 0.000000 - 21 H 7.340117 7.861339 7.741785 0.972286 1.546527 - 22 O 5.531410 5.710655 6.475814 6.342554 6.698626 - 23 H 4.663763 4.920310 5.590884 5.784975 6.060519 - 24 H 6.005408 6.293954 6.906139 6.661806 7.108361 - 25 O 10.123741 10.360681 10.894856 4.710680 5.483096 - 26 H 9.790342 10.053279 10.506911 3.885740 4.645819 - 27 H 11.081412 11.313054 11.845742 5.427826 6.192927 - 28 O 8.146749 8.351326 9.035180 5.271322 5.945547 - 29 H 7.643702 7.895130 8.489225 4.293129 4.973944 - 30 H 7.522123 7.696382 8.441443 5.636053 6.224976 - 31 O 9.624718 9.929242 10.204957 2.811647 3.430958 - 32 H 8.748109 9.070750 9.293571 1.856591 2.447438 - 33 H 10.074231 10.308620 10.643446 3.377376 3.787492 - 34 O 2.783173 2.797829 1.903297 9.132361 8.593759 - 35 H 2.833128 2.505795 2.193625 9.286678 8.729518 - 36 H 3.495338 3.535567 2.584509 9.243764 8.633521 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.724951 0.000000 - 23 H 6.131347 0.979821 0.000000 - 24 H 6.929382 0.969208 1.549423 0.000000 - 25 O 5.181866 6.419998 6.576578 6.580129 0.000000 - 26 H 4.363371 6.605455 6.617299 6.812780 0.982387 - 27 H 5.855594 7.324897 7.518908 7.456056 0.966041 - 28 O 5.749790 3.455589 3.868198 3.580713 3.151275 - 29 H 4.779855 3.541492 3.701886 3.739258 2.896026 - 30 H 6.115368 2.545695 3.077590 2.724528 4.100488 - 31 O 3.240787 7.545231 7.313911 7.821476 2.920509 - 32 H 2.386644 7.109152 6.767635 7.424560 3.479192 - 33 H 3.905327 8.154911 7.931883 8.508701 3.354470 - 34 O 9.260383 8.299572 7.444540 8.751661 12.648564 - 35 H 9.512940 8.197295 7.391358 8.731487 12.612857 - 36 H 9.344432 9.018131 8.132552 9.483239 12.999127 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.548722 0.000000 - 28 O 3.619545 3.971469 0.000000 - 29 H 3.104619 3.823503 0.981366 0.000000 - 30 H 4.506152 4.934488 0.974462 1.536168 0.000000 - 31 O 1.942683 3.244343 5.131581 4.368462 5.880966 - 32 H 2.518486 3.991222 5.110107 4.237949 5.738344 - 33 H 2.448253 3.532611 5.720179 5.003899 6.463971 - 34 O 12.215226 13.588741 10.879072 10.323391 10.285047 - 35 H 12.209598 13.551230 10.798041 10.281982 10.178319 - 36 H 12.503723 13.922407 11.420765 10.807565 10.883122 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.984956 0.000000 - 33 H 0.971759 1.567398 0.000000 - 34 O 11.774150 10.834921 12.140289 0.000000 - 35 H 11.829458 10.909494 12.144751 0.977344 0.000000 - 36 H 11.917573 10.958437 12.245637 0.966994 1.557850 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.89D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.507437 -0.255304 0.237937 - 2 1 0 2.542840 0.718048 0.348202 - 3 1 0 1.616066 -0.534958 0.482905 - 4 8 0 -0.884456 -0.833062 0.575578 - 5 1 0 -0.785803 0.135490 0.521033 - 6 1 0 -1.844397 -0.981536 0.621040 - 7 8 0 -0.522486 2.294528 1.139048 - 8 1 0 -0.536568 2.831378 0.331759 - 9 1 0 -1.455152 2.205577 1.397049 - 10 8 0 -5.551796 0.311688 -2.339021 - 11 1 0 -5.240459 0.727614 -3.159652 - 12 1 0 -6.045835 -0.477133 -2.621308 - 13 8 0 -4.118347 -2.074920 1.644830 - 14 1 0 -4.111607 -1.314257 1.013834 - 15 1 0 -4.525643 -2.813682 1.168624 - 16 8 0 -3.792270 0.172395 0.064986 - 17 1 0 -4.067661 0.027507 -0.859450 - 18 1 0 -4.475092 0.805084 0.384776 - 19 8 0 2.938007 2.486729 0.486417 - 20 1 0 2.324034 3.105466 0.059392 - 21 1 0 2.948866 2.738175 1.425565 - 22 8 0 0.483411 -3.333724 -0.083921 - 23 1 0 0.027246 -2.502048 0.161595 - 24 1 0 0.680393 -3.775066 0.756187 - 25 8 0 6.271229 -0.624289 -0.697517 - 26 1 0 5.977339 0.302719 -0.558348 - 27 1 0 7.229315 -0.573420 -0.810296 - 28 8 0 3.843186 -2.619104 -0.461189 - 29 1 0 3.614817 -1.688004 -0.251476 - 30 1 0 2.975352 -3.057693 -0.525061 - 31 8 0 5.607835 2.198160 -0.346713 - 32 1 0 4.657888 2.419362 -0.209572 - 33 1 0 5.890206 2.678589 -1.142808 - 34 8 0 -6.146699 1.656549 0.063409 - 35 1 0 -6.181177 1.373581 -0.871439 - 36 1 0 -6.295372 2.612039 0.066685 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5137546 0.1314100 0.1143141 - Leave Link 202 at Mon Mar 18 18:05:53 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 792.2642546055 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3469 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.13D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 181 - GePol: Fraction of low-weight points (<1% of avg) = 5.22% - GePol: Cavity surface area = 438.593 Ang**2 - GePol: Cavity volume = 381.569 Ang**3 - Leave Link 301 at Mon Mar 18 18:05:53 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.39D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:05:53 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:05:53 2024, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999974 0.007025 0.001029 -0.001312 Ang= 0.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.434987990242 - Leave Link 401 at Mon Mar 18 18:05:54 2024, MaxMem= 13421772800 cpu: 24.0 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36101883. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 711. - Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2048 876. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. - Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 2102 2025. - E= -917.207142478819 - DIIS: error= 5.74D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.207142478819 IErMin= 1 ErrMin= 5.74D-03 - ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02 - IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.556 Goal= None Shift= 0.000 - GapD= 0.556 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.38D-04 MaxDP=3.30D-02 OVMax= 4.69D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.38D-04 CP: 9.99D-01 - E= -917.223016540615 Delta-E= -0.015874061796 Rises=F Damp=F - DIIS: error= 6.32D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.223016540615 IErMin= 2 ErrMin= 6.32D-04 - ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 1.01D-02 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 - Coeff-Com: -0.311D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.309D-01 0.103D+01 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.15D-04 MaxDP=6.84D-03 DE=-1.59D-02 OVMax= 8.51D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.05D-04 CP: 9.99D-01 1.09D+00 - E= -917.222956060260 Delta-E= 0.000060480355 Rises=F Damp=F - DIIS: error= 9.16D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.223016540615 IErMin= 2 ErrMin= 6.32D-04 - ErrMax= 9.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 2.53D-04 - IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 - Coeff-Com: -0.443D-01 0.628D+00 0.416D+00 - Coeff-En: 0.000D+00 0.555D+00 0.445D+00 - Coeff: -0.110D-01 0.573D+00 0.438D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=5.26D-05 MaxDP=4.12D-03 DE= 6.05D-05 OVMax= 4.65D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.60D-05 CP: 9.99D-01 1.10D+00 6.39D-01 - E= -917.223310285156 Delta-E= -0.000354224896 Rises=F Damp=F - DIIS: error= 1.36D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.223310285156 IErMin= 4 ErrMin= 1.36D-04 - ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.53D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 - Coeff-Com: -0.937D-02 0.628D-01 0.156D+00 0.791D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.936D-02 0.627D-01 0.155D+00 0.791D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=9.58D-06 MaxDP=6.18D-04 DE=-3.54D-04 OVMax= 6.94D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.29D-06 CP: 9.99D-01 1.10D+00 7.15D-01 9.63D-01 - E= -917.223318789631 Delta-E= -0.000008504475 Rises=F Damp=F - DIIS: error= 1.81D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.223318789631 IErMin= 5 ErrMin= 1.81D-05 - ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 1.15D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-02-0.835D-02 0.379D-01 0.303D+00 0.669D+00 - Coeff: -0.115D-02-0.835D-02 0.379D-01 0.303D+00 0.669D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.00D-06 MaxDP=1.19D-04 DE=-8.50D-06 OVMax= 1.25D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.53D-06 CP: 9.99D-01 1.10D+00 7.20D-01 9.83D-01 8.03D-01 - E= -917.223318920858 Delta-E= -0.000000131227 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.223318920858 IErMin= 6 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.75D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.635D-03-0.129D-01 0.759D-03 0.656D-01 0.414D+00 0.532D+00 - Coeff: 0.635D-03-0.129D-01 0.759D-03 0.656D-01 0.414D+00 0.532D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=7.55D-07 MaxDP=4.86D-05 DE=-1.31D-07 OVMax= 5.56D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.56D-07 CP: 9.99D-01 1.11D+00 7.22D-01 9.88D-01 8.62D-01 - CP: 6.03D-01 - E= -917.223319001554 Delta-E= -0.000000080696 Rises=F Damp=F - DIIS: error= 8.58D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.223319001554 IErMin= 7 ErrMin= 8.58D-07 - ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 1.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-03-0.328D-02-0.282D-03 0.136D-01 0.986D-01 0.132D+00 - Coeff-Com: 0.759D+00 - Coeff: 0.180D-03-0.328D-02-0.282D-03 0.136D-01 0.986D-01 0.132D+00 - Coeff: 0.759D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=6.96D-08 MaxDP=3.94D-06 DE=-8.07D-08 OVMax= 5.17D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.42D-08 CP: 9.99D-01 1.11D+00 7.22D-01 9.89D-01 8.66D-01 - CP: 6.11D-01 1.00D+00 - E= -917.223319001644 Delta-E= -0.000000000090 Rises=F Damp=F - DIIS: error= 8.21D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.223319001644 IErMin= 8 ErrMin= 8.21D-07 - ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 2.53D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.263D-04-0.330D-03-0.272D-03-0.181D-03 0.631D-02 0.109D-01 - Coeff-Com: 0.460D+00 0.523D+00 - Coeff: 0.263D-04-0.330D-03-0.272D-03-0.181D-03 0.631D-02 0.109D-01 - Coeff: 0.460D+00 0.523D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.22D-08 MaxDP=1.71D-06 DE=-9.02D-11 OVMax= 2.00D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.73D-08 CP: 9.99D-01 1.11D+00 7.22D-01 9.89D-01 8.67D-01 - CP: 6.13D-01 1.05D+00 6.36D-01 - E= -917.223319001771 Delta-E= -0.000000000127 Rises=F Damp=F - DIIS: error= 7.01D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.223319001771 IErMin= 9 ErrMin= 7.01D-08 - ErrMax= 7.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 1.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.717D-05 0.178D-03-0.767D-04-0.134D-02-0.710D-02-0.869D-02 - Coeff-Com: 0.758D-01 0.165D+00 0.776D+00 - Coeff: -0.717D-05 0.178D-03-0.767D-04-0.134D-02-0.710D-02-0.869D-02 - Coeff: 0.758D-01 0.165D+00 0.776D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=6.24D-09 MaxDP=2.90D-07 DE=-1.27D-10 OVMax= 4.39D-07 - - Error on total polarization charges = 0.01882 - SCF Done: E(RB3LYP) = -917.223319002 A.U. after 9 cycles - NFock= 9 Conv=0.62D-08 -V/T= 2.0094 - KE= 9.086464089767D+02 PE=-3.748578350144D+03 EE= 1.130444367560D+03 - Leave Link 502 at Mon Mar 18 18:06:09 2024, MaxMem= 13421772800 cpu: 360.8 elap: 14.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 257 - Leave Link 701 at Mon Mar 18 18:06:10 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:06:10 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:06:12 2024, MaxMem= 13421772800 cpu: 53.5 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.86075445D+00 6.10066472D+00-2.42908194D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000815468 0.002919675 0.000924602 - 2 1 -0.000277119 0.000266498 0.000152946 - 3 1 -0.001094677 -0.004354525 -0.001005048 - 4 8 -0.001031707 0.002409178 0.001093555 - 5 1 0.000691907 0.000762870 -0.001658651 - 6 1 0.001320441 -0.001087099 -0.000671706 - 7 8 -0.004875144 -0.001837947 0.003198565 - 8 1 0.001182016 -0.001364760 0.000584149 - 9 1 0.002020517 0.000510551 -0.001724747 - 10 8 -0.001165583 0.000894680 0.000397177 - 11 1 0.000207082 -0.000236746 0.000146582 - 12 1 0.000706027 0.000352883 -0.000814629 - 13 8 0.001910864 0.001077862 0.000481146 - 14 1 -0.003019187 -0.000606857 -0.001506636 - 15 1 -0.000195350 -0.000216837 0.000593455 - 16 8 0.000538291 0.000483882 -0.001495614 - 17 1 0.000059384 -0.000424578 0.001855337 - 18 1 -0.000038737 0.000015413 0.001235276 - 19 8 0.001726693 0.000441005 -0.001023856 - 20 1 0.000150462 -0.000077547 -0.000091755 - 21 1 0.000189910 -0.000037736 0.000081316 - 22 8 0.001634223 0.001522202 -0.000292370 - 23 1 0.000207273 0.000348582 0.000460127 - 24 1 -0.000379447 -0.000683885 -0.000671947 - 25 8 0.002675074 -0.003696679 -0.000948637 - 26 1 0.000344580 0.001958405 -0.000013048 - 27 1 0.000734756 0.003308836 -0.000403770 - 28 8 -0.002353814 -0.004289130 0.001047087 - 29 1 -0.002324279 0.000534583 0.001375348 - 30 1 0.001385106 0.000248262 -0.001200936 - 31 8 0.000895215 -0.000898532 0.001744071 - 32 1 -0.002265456 0.003612849 0.000052263 - 33 1 -0.000892757 -0.001427272 -0.001083974 - 34 8 -0.002333410 0.000160024 -0.002084060 - 35 1 0.000352561 -0.000337455 0.002198103 - 36 1 0.002498819 -0.000250654 -0.000929719 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004875144 RMS 0.001542275 - Leave Link 716 at Mon Mar 18 18:06:12 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004997242 RMS 0.000910943 - Search for a local minimum. - Step number 26 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .91094D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 25 26 - DE= -2.46D-03 DEPred=-2.01D-03 R= 1.22D+00 - TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 2.2744D+00 1.9376D+00 - Trust test= 1.22D+00 RLast= 6.46D-01 DXMaxT set to 1.94D+00 - ITU= 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 - ITU= 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00019 0.00028 0.00050 0.00148 0.00309 - Eigenvalues --- 0.00357 0.00387 0.00443 0.00472 0.00580 - Eigenvalues --- 0.00622 0.00689 0.00765 0.00828 0.00889 - Eigenvalues --- 0.00909 0.00929 0.01027 0.01120 0.01188 - Eigenvalues --- 0.01286 0.01353 0.01412 0.01426 0.01468 - Eigenvalues --- 0.01548 0.01620 0.01859 0.02248 0.02605 - Eigenvalues --- 0.02986 0.03415 0.04167 0.04520 0.04748 - Eigenvalues --- 0.04990 0.05366 0.05493 0.05787 0.05874 - Eigenvalues --- 0.06201 0.06668 0.06961 0.07117 0.07199 - Eigenvalues --- 0.07434 0.08042 0.08482 0.09082 0.09601 - Eigenvalues --- 0.09836 0.09949 0.10825 0.11698 0.11810 - Eigenvalues --- 0.13149 0.13784 0.14021 0.14239 0.14388 - Eigenvalues --- 0.15030 0.15438 0.15720 0.15983 0.16043 - Eigenvalues --- 0.16117 0.16287 0.16420 0.17003 0.17182 - Eigenvalues --- 0.18218 0.18631 0.19031 0.19206 0.22033 - Eigenvalues --- 0.24244 0.40249 0.41948 0.42357 0.43648 - Eigenvalues --- 0.45929 0.48100 0.49980 0.50618 0.51604 - Eigenvalues --- 0.51844 0.52711 0.53186 0.53319 0.53334 - Eigenvalues --- 0.53371 0.53378 0.53386 0.53464 0.53613 - Eigenvalues --- 0.53668 0.53994 0.54696 0.60526 0.63029 - Eigenvalues --- 0.69746 0.99431 - RFO step: Lambda=-2.63045004D-03 EMin= 1.94188471D-04 - Quartic linear search produced a step of 1.47702. - Iteration 1 RMS(Cart)= 0.03050507 RMS(Int)= 0.07643205 - Iteration 2 RMS(Cart)= 0.01923364 RMS(Int)= 0.06874491 - Iteration 3 RMS(Cart)= 0.01159533 RMS(Int)= 0.22899386 - Iteration 4 RMS(Cart)= 0.14692957 RMS(Int)= 0.21647693 - Iteration 5 RMS(Cart)= 0.01904274 RMS(Int)= 0.20235952 - Iteration 6 RMS(Cart)= 0.00384398 RMS(Int)= 0.18873920 - Iteration 7 RMS(Cart)= 0.00440741 RMS(Int)= 0.17539633 - Iteration 8 RMS(Cart)= 0.00499830 RMS(Int)= 0.16236914 - Iteration 9 RMS(Cart)= 0.00531200 RMS(Int)= 0.14961676 - Iteration 10 RMS(Cart)= 0.00531534 RMS(Int)= 0.13710405 - Iteration 11 RMS(Cart)= 0.00502676 RMS(Int)= 0.12482350 - Iteration 12 RMS(Cart)= 0.00446713 RMS(Int)= 0.11287437 - Iteration 13 RMS(Cart)= 0.00366888 RMS(Int)= 0.10176503 - Iteration 14 RMS(Cart)= 0.00263612 RMS(Int)= 0.09318110 - Iteration 15 RMS(Cart)= 0.00134924 RMS(Int)= 0.08919170 - Iteration 16 RMS(Cart)= 0.00063884 RMS(Int)= 0.08746305 - Iteration 17 RMS(Cart)= 0.00048113 RMS(Int)= 0.08617560 - Iteration 18 RMS(Cart)= 0.00042682 RMS(Int)= 0.08502969 - Iteration 19 RMS(Cart)= 0.00040115 RMS(Int)= 0.08394506 - Iteration 20 RMS(Cart)= 0.00038712 RMS(Int)= 0.08288910 - Iteration 21 RMS(Cart)= 0.00037906 RMS(Int)= 0.08184430 - Iteration 22 RMS(Cart)= 0.00037462 RMS(Int)= 0.08079859 - Iteration 23 RMS(Cart)= 0.00037269 RMS(Int)= 0.07974124 - Iteration 24 RMS(Cart)= 0.00037274 RMS(Int)= 0.07865967 - Iteration 25 RMS(Cart)= 0.00037459 RMS(Int)= 0.07753497 - Iteration 26 RMS(Cart)= 0.00037837 RMS(Int)= 0.07633080 - Iteration 27 RMS(Cart)= 0.00038474 RMS(Int)= 0.07495186 - Iteration 28 RMS(Cart)= 0.00039596 RMS(Int)= 0.07292804 - Iteration 29 RMS(Cart)= 0.00042396 RMS(Int)= 0.14606460 - Iteration 30 RMS(Cart)= 0.00523271 RMS(Int)= 0.14569335 - Iteration 31 RMS(Cart)= 0.00252794 RMS(Int)= 0.13233409 - Iteration 32 RMS(Cart)= 0.00087576 RMS(Int)= 0.12960544 - Iteration 33 RMS(Cart)= 0.00046095 RMS(Int)= 0.12820841 - Iteration 34 RMS(Cart)= 0.00038362 RMS(Int)= 0.12702753 - Iteration 35 RMS(Cart)= 0.00035108 RMS(Int)= 0.12592470 - Iteration 36 RMS(Cart)= 0.00033300 RMS(Int)= 0.12485556 - Iteration 37 RMS(Cart)= 0.00032156 RMS(Int)= 0.12379881 - Iteration 38 RMS(Cart)= 0.00031390 RMS(Int)= 0.12274051 - Iteration 39 RMS(Cart)= 0.00030876 RMS(Int)= 0.12166826 - Iteration 40 RMS(Cart)= 0.00030556 RMS(Int)= 0.12056705 - Iteration 41 RMS(Cart)= 0.00030408 RMS(Int)= 0.11941285 - Iteration 42 RMS(Cart)= 0.00030442 RMS(Int)= 0.11815507 - Iteration 43 RMS(Cart)= 0.00030739 RMS(Int)= 0.11663635 - Iteration 44 RMS(Cart)= 0.00031553 RMS(Int)= 0.11343606 - Iteration 45 RMS(Cart)= 0.00035498 RMS(Int)= 0.10746736 - Iteration 46 RMS(Cart)= 0.00508663 RMS(Int)= 0.10677122 - Iteration 47 RMS(Cart)= 0.00213971 RMS(Int)= 0.09388457 - Iteration 48 RMS(Cart)= 0.00128957 RMS(Int)= 0.08873921 - Iteration 49 RMS(Cart)= 0.00047176 RMS(Int)= 0.08722673 - Iteration 50 RMS(Cart)= 0.00038346 RMS(Int)= 0.08602009 - Iteration 51 RMS(Cart)= 0.00035391 RMS(Int)= 0.08491179 - Iteration 52 RMS(Cart)= 0.00034084 RMS(Int)= 0.08384502 - Iteration 53 RMS(Cart)= 0.00033481 RMS(Int)= 0.08279491 - Iteration 54 RMS(Cart)= 0.00033260 RMS(Int)= 0.08174651 - Iteration 55 RMS(Cart)= 0.00033287 RMS(Int)= 0.08068759 - Iteration 56 RMS(Cart)= 0.00033502 RMS(Int)= 0.07960457 - Iteration 57 RMS(Cart)= 0.00033888 RMS(Int)= 0.07847732 - Iteration 58 RMS(Cart)= 0.00034460 RMS(Int)= 0.07726685 - Iteration 59 RMS(Cart)= 0.00035291 RMS(Int)= 0.07586787 - Iteration 60 RMS(Cart)= 0.00036636 RMS(Int)= 0.07370693 - Iteration 61 RMS(Cart)= 0.00039950 RMS(Int)= 0.14618085 - Iteration 62 RMS(Cart)= 0.00520104 RMS(Int)= 0.14574761 - Iteration 63 RMS(Cart)= 0.00254692 RMS(Int)= 0.13235854 - Iteration 64 RMS(Cart)= 0.00088248 RMS(Int)= 0.12961462 - Iteration 65 RMS(Cart)= 0.00046289 RMS(Int)= 0.12821470 - Iteration 66 RMS(Cart)= 0.00038476 RMS(Int)= 0.12703274 - Iteration 67 RMS(Cart)= 0.00035193 RMS(Int)= 0.12592942 - Iteration 68 RMS(Cart)= 0.00033370 RMS(Int)= 0.12486007 - Iteration 69 RMS(Cart)= 0.00032217 RMS(Int)= 0.12380331 - Iteration 70 RMS(Cart)= 0.00031443 RMS(Int)= 0.12274517 - Iteration 71 RMS(Cart)= 0.00030924 RMS(Int)= 0.12167328 - Iteration 72 RMS(Cart)= 0.00030598 RMS(Int)= 0.12057272 - Iteration 73 RMS(Cart)= 0.00030445 RMS(Int)= 0.11941973 - Iteration 74 RMS(Cart)= 0.00030474 RMS(Int)= 0.11816453 - Iteration 75 RMS(Cart)= 0.00030764 RMS(Int)= 0.11665366 - Iteration 76 RMS(Cart)= 0.00031561 RMS(Int)= 0.11355831 - Iteration 77 RMS(Cart)= 0.00035304 RMS(Int)= 0.10730632 - Iteration 78 RMS(Cart)= 0.00504899 RMS(Int)= 0.10662577 - Iteration 79 RMS(Cart)= 0.00212351 RMS(Int)= 0.09373910 - Iteration 80 RMS(Cart)= 0.00126393 RMS(Int)= 0.08870777 - Iteration 81 RMS(Cart)= 0.00046732 RMS(Int)= 0.08720613 - Iteration 82 RMS(Cart)= 0.00038150 RMS(Int)= 0.08600264 - Iteration 83 RMS(Cart)= 0.00035262 RMS(Int)= 0.08489567 - Iteration 84 RMS(Cart)= 0.00033986 RMS(Int)= 0.08382947 - Iteration 85 RMS(Cart)= 0.00033400 RMS(Int)= 0.08277951 - Iteration 86 RMS(Cart)= 0.00033191 RMS(Int)= 0.08173091 - Iteration 87 RMS(Cart)= 0.00033228 RMS(Int)= 0.08067145 - Iteration 88 RMS(Cart)= 0.00033452 RMS(Int)= 0.07958740 - Iteration 89 RMS(Cart)= 0.00033845 RMS(Int)= 0.07845830 - Iteration 90 RMS(Cart)= 0.00034427 RMS(Int)= 0.07724413 - Iteration 91 RMS(Cart)= 0.00035271 RMS(Int)= 0.07583535 - Iteration 92 RMS(Cart)= 0.00036644 RMS(Int)= 0.07361060 - Iteration 93 RMS(Cart)= 0.00040142 RMS(Int)= 0.14650348 - Iteration 94 RMS(Cart)= 0.00531088 RMS(Int)= 0.14604129 - Iteration 95 RMS(Cart)= 0.00259601 RMS(Int)= 0.13266326 - Iteration 96 RMS(Cart)= 0.00095020 RMS(Int)= 0.12969709 - Iteration 97 RMS(Cart)= 0.00047163 RMS(Int)= 0.12827570 - Iteration 98 RMS(Cart)= 0.00038851 RMS(Int)= 0.12708688 - Iteration 99 RMS(Cart)= 0.00035428 RMS(Int)= 0.12598062 - Iteration100 RMS(Cart)= 0.00033544 RMS(Int)= 0.12491002 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 1.37D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02883905 RMS(Int)= 0.07457413 - Iteration 2 RMS(Cart)= 0.01838242 RMS(Int)= 0.06703928 - Iteration 3 RMS(Cart)= 0.01238583 RMS(Int)= 0.22546542 - Iteration 4 RMS(Cart)= 0.13990267 RMS(Int)= 0.21362968 - Iteration 5 RMS(Cart)= 0.01653844 RMS(Int)= 0.19959808 - Iteration 6 RMS(Cart)= 0.00369707 RMS(Int)= 0.18593319 - Iteration 7 RMS(Cart)= 0.00426843 RMS(Int)= 0.17256243 - Iteration 8 RMS(Cart)= 0.00480283 RMS(Int)= 0.15947142 - Iteration 9 RMS(Cart)= 0.00506314 RMS(Int)= 0.14662744 - Iteration 10 RMS(Cart)= 0.00502421 RMS(Int)= 0.13400709 - Iteration 11 RMS(Cart)= 0.00469747 RMS(Int)= 0.12162747 - Iteration 12 RMS(Cart)= 0.00410139 RMS(Int)= 0.10966118 - Iteration 13 RMS(Cart)= 0.00327538 RMS(Int)= 0.09883805 - Iteration 14 RMS(Cart)= 0.00221810 RMS(Int)= 0.09120456 - Iteration 15 RMS(Cart)= 0.00103275 RMS(Int)= 0.08805819 - Iteration 16 RMS(Cart)= 0.00055368 RMS(Int)= 0.08647109 - Iteration 17 RMS(Cart)= 0.00044052 RMS(Int)= 0.08521577 - Iteration 18 RMS(Cart)= 0.00039753 RMS(Int)= 0.08407806 - Iteration 19 RMS(Cart)= 0.00037620 RMS(Int)= 0.08299346 - Iteration 20 RMS(Cart)= 0.00036425 RMS(Int)= 0.08193383 - Iteration 21 RMS(Cart)= 0.00035733 RMS(Int)= 0.08088322 - Iteration 22 RMS(Cart)= 0.00035356 RMS(Int)= 0.07983002 - Iteration 23 RMS(Cart)= 0.00035202 RMS(Int)= 0.07876327 - Iteration 24 RMS(Cart)= 0.00035231 RMS(Int)= 0.07766936 - Iteration 25 RMS(Cart)= 0.00035430 RMS(Int)= 0.07652674 - Iteration 26 RMS(Cart)= 0.00035820 RMS(Int)= 0.07529141 - Iteration 27 RMS(Cart)= 0.00036484 RMS(Int)= 0.07383610 - Iteration 28 RMS(Cart)= 0.00037710 RMS(Int)= 0.07130943 - Iteration 29 RMS(Cart)= 0.00041560 RMS(Int)= 0.14918402 - Iteration 30 RMS(Cart)= 0.00575021 RMS(Int)= 0.14861625 - Iteration 31 RMS(Cart)= 0.00265825 RMS(Int)= 0.13522995 - Iteration 32 RMS(Cart)= 0.00133820 RMS(Int)= 0.13071253 - Iteration 33 RMS(Cart)= 0.00050657 RMS(Int)= 0.12913627 - Iteration 34 RMS(Cart)= 0.00039372 RMS(Int)= 0.12789539 - Iteration 35 RMS(Cart)= 0.00035194 RMS(Int)= 0.12676329 - Iteration 36 RMS(Cart)= 0.00032989 RMS(Int)= 0.12567808 - Iteration 37 RMS(Cart)= 0.00031619 RMS(Int)= 0.12461305 - Iteration 38 RMS(Cart)= 0.00030694 RMS(Int)= 0.12355255 - Iteration 39 RMS(Cart)= 0.00030051 RMS(Int)= 0.12248428 - Iteration 40 RMS(Cart)= 0.00029611 RMS(Int)= 0.12139515 - Iteration 41 RMS(Cart)= 0.00029342 RMS(Int)= 0.12026667 - Iteration 42 RMS(Cart)= 0.00029237 RMS(Int)= 0.11906480 - Iteration 43 RMS(Cart)= 0.00029337 RMS(Int)= 0.11770396 - Iteration 44 RMS(Cart)= 0.00029759 RMS(Int)= 0.11580306 - Iteration 45 RMS(Cart)= 0.00031145 RMS(Int)= 0.10053791 - Iteration 46 RMS(Cart)= 0.00326136 RMS(Int)= 0.10027406 - Iteration 47 RMS(Cart)= 0.00132376 RMS(Int)= 0.08725185 - Iteration 48 RMS(Cart)= 0.00035143 RMS(Int)= 0.08596153 - Iteration 49 RMS(Cart)= 0.00031493 RMS(Int)= 0.08482178 - Iteration 50 RMS(Cart)= 0.00030134 RMS(Int)= 0.08373848 - Iteration 51 RMS(Cart)= 0.00029589 RMS(Int)= 0.08267798 - Iteration 52 RMS(Cart)= 0.00029442 RMS(Int)= 0.08162232 - Iteration 53 RMS(Cart)= 0.00029540 RMS(Int)= 0.08055794 - Iteration 54 RMS(Cart)= 0.00029817 RMS(Int)= 0.07947052 - Iteration 55 RMS(Cart)= 0.00030252 RMS(Int)= 0.07833933 - Iteration 56 RMS(Cart)= 0.00030860 RMS(Int)= 0.07712435 - Iteration 57 RMS(Cart)= 0.00031712 RMS(Int)= 0.07571656 - Iteration 58 RMS(Cart)= 0.00033055 RMS(Int)= 0.07350092 - Iteration 59 RMS(Cart)= 0.00036375 RMS(Int)= 0.14641861 - Iteration 60 RMS(Cart)= 0.00478172 RMS(Int)= 0.14597416 - Iteration 61 RMS(Cart)= 0.00226229 RMS(Int)= 0.13250510 - Iteration 62 RMS(Cart)= 0.00075292 RMS(Int)= 0.13003494 - Iteration 63 RMS(Cart)= 0.00042833 RMS(Int)= 0.12865551 - Iteration 64 RMS(Cart)= 0.00036053 RMS(Int)= 0.12747552 - Iteration 65 RMS(Cart)= 0.00033101 RMS(Int)= 0.12636966 - Iteration 66 RMS(Cart)= 0.00031430 RMS(Int)= 0.12529613 - Iteration 67 RMS(Cart)= 0.00030358 RMS(Int)= 0.12423435 - Iteration 68 RMS(Cart)= 0.00029632 RMS(Int)= 0.12317053 - Iteration 69 RMS(Cart)= 0.00029138 RMS(Int)= 0.12209208 - Iteration 70 RMS(Cart)= 0.00028824 RMS(Int)= 0.12098338 - Iteration 71 RMS(Cart)= 0.00028673 RMS(Int)= 0.11981884 - Iteration 72 RMS(Cart)= 0.00028696 RMS(Int)= 0.11854293 - Iteration 73 RMS(Cart)= 0.00028984 RMS(Int)= 0.11697294 - Iteration 74 RMS(Cart)= 0.00029811 RMS(Int)= 0.11291309 - Iteration 75 RMS(Cart)= 0.00034981 RMS(Int)= 0.10801431 - Iteration 76 RMS(Cart)= 0.00506668 RMS(Int)= 0.10723918 - Iteration 77 RMS(Cart)= 0.00207566 RMS(Int)= 0.09425553 - Iteration 78 RMS(Cart)= 0.00137958 RMS(Int)= 0.08832483 - Iteration 79 RMS(Cart)= 0.00048252 RMS(Int)= 0.08670323 - Iteration 80 RMS(Cart)= 0.00037807 RMS(Int)= 0.08545999 - Iteration 81 RMS(Cart)= 0.00034465 RMS(Int)= 0.08433223 - Iteration 82 RMS(Cart)= 0.00032984 RMS(Int)= 0.08325322 - Iteration 83 RMS(Cart)= 0.00032268 RMS(Int)= 0.08219512 - Iteration 84 RMS(Cart)= 0.00031956 RMS(Int)= 0.08114196 - Iteration 85 RMS(Cart)= 0.00031899 RMS(Int)= 0.08008141 - Iteration 86 RMS(Cart)= 0.00032030 RMS(Int)= 0.07900060 - Iteration 87 RMS(Cart)= 0.00032324 RMS(Int)= 0.07788153 - Iteration 88 RMS(Cart)= 0.00032788 RMS(Int)= 0.07669141 - Iteration 89 RMS(Cart)= 0.00033475 RMS(Int)= 0.07534924 - Iteration 90 RMS(Cart)= 0.00034562 RMS(Int)= 0.07350705 - Iteration 91 RMS(Cart)= 0.00036876 RMS(Int)= 0.14080520 - Iteration 92 RMS(Cart)= 0.00292839 RMS(Int)= 0.14056822 - Iteration 93 RMS(Cart)= 0.00140938 RMS(Int)= 0.12696772 - Iteration 94 RMS(Cart)= 0.00031346 RMS(Int)= 0.12588422 - Iteration 95 RMS(Cart)= 0.00030063 RMS(Int)= 0.12481926 - Iteration 96 RMS(Cart)= 0.00029210 RMS(Int)= 0.12375678 - Iteration 97 RMS(Cart)= 0.00028634 RMS(Int)= 0.12268380 - Iteration 98 RMS(Cart)= 0.00028257 RMS(Int)= 0.12158579 - Iteration 99 RMS(Cart)= 0.00028053 RMS(Int)= 0.12044081 - Iteration100 RMS(Cart)= 0.00028024 RMS(Int)= 0.11920518 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02700491 RMS(Int)= 0.07274951 - Iteration 2 RMS(Cart)= 0.01754093 RMS(Int)= 0.06540175 - Iteration 3 RMS(Cart)= 0.01237548 RMS(Int)= 0.22175067 - Iteration 4 RMS(Cart)= 0.13397961 RMS(Int)= 0.21056786 - Iteration 5 RMS(Cart)= 0.01450926 RMS(Int)= 0.19659435 - Iteration 6 RMS(Cart)= 0.00355932 RMS(Int)= 0.18292354 - Iteration 7 RMS(Cart)= 0.00411938 RMS(Int)= 0.16952054 - Iteration 8 RMS(Cart)= 0.00459480 RMS(Int)= 0.15636468 - Iteration 9 RMS(Cart)= 0.00480127 RMS(Int)= 0.14343155 - Iteration 10 RMS(Cart)= 0.00471826 RMS(Int)= 0.13071149 - Iteration 11 RMS(Cart)= 0.00435128 RMS(Int)= 0.11825459 - Iteration 12 RMS(Cart)= 0.00372070 RMS(Int)= 0.10633355 - Iteration 13 RMS(Cart)= 0.00287507 RMS(Int)= 0.09595733 - Iteration 14 RMS(Cart)= 0.00180948 RMS(Int)= 0.08942604 - Iteration 15 RMS(Cart)= 0.00079589 RMS(Int)= 0.08689988 - Iteration 16 RMS(Cart)= 0.00048591 RMS(Int)= 0.08541626 - Iteration 17 RMS(Cart)= 0.00040342 RMS(Int)= 0.08418733 - Iteration 18 RMS(Cart)= 0.00036927 RMS(Int)= 0.08305670 - Iteration 19 RMS(Cart)= 0.00035160 RMS(Int)= 0.08197201 - Iteration 20 RMS(Cart)= 0.00034151 RMS(Int)= 0.08090885 - Iteration 21 RMS(Cart)= 0.00033563 RMS(Int)= 0.07985257 - Iteration 22 RMS(Cart)= 0.00033247 RMS(Int)= 0.07879188 - Iteration 23 RMS(Cart)= 0.00033132 RMS(Int)= 0.07771541 - Iteration 24 RMS(Cart)= 0.00033183 RMS(Int)= 0.07660827 - Iteration 25 RMS(Cart)= 0.00033397 RMS(Int)= 0.07544546 - Iteration 26 RMS(Cart)= 0.00033803 RMS(Int)= 0.07417236 - Iteration 27 RMS(Cart)= 0.00034501 RMS(Int)= 0.07261067 - Iteration 28 RMS(Cart)= 0.00035882 RMS(Int)= 0.06871226 - Iteration 29 RMS(Cart)= 0.00042720 RMS(Int)= 0.15222891 - Iteration 30 RMS(Cart)= 0.00611998 RMS(Int)= 0.15146175 - Iteration 31 RMS(Cart)= 0.00269001 RMS(Int)= 0.13806306 - Iteration 32 RMS(Cart)= 0.00169509 RMS(Int)= 0.13196313 - Iteration 33 RMS(Cart)= 0.00056915 RMS(Int)= 0.13013126 - Iteration 34 RMS(Cart)= 0.00040470 RMS(Int)= 0.12881759 - Iteration 35 RMS(Cart)= 0.00035177 RMS(Int)= 0.12765180 - Iteration 36 RMS(Cart)= 0.00032545 RMS(Int)= 0.12654794 - Iteration 37 RMS(Cart)= 0.00030947 RMS(Int)= 0.12547240 - Iteration 38 RMS(Cart)= 0.00029871 RMS(Int)= 0.12440714 - Iteration 39 RMS(Cart)= 0.00029110 RMS(Int)= 0.12333937 - Iteration 40 RMS(Cart)= 0.00028566 RMS(Int)= 0.12225693 - Iteration 41 RMS(Cart)= 0.00028195 RMS(Int)= 0.12114445 - Iteration 42 RMS(Cart)= 0.00027979 RMS(Int)= 0.11997655 - Iteration 43 RMS(Cart)= 0.00027937 RMS(Int)= 0.11869796 - Iteration 44 RMS(Cart)= 0.00028148 RMS(Int)= 0.11712757 - Iteration 45 RMS(Cart)= 0.00028834 RMS(Int)= 0.11315815 - Iteration 46 RMS(Cart)= 0.00033507 RMS(Int)= 0.10760544 - Iteration 47 RMS(Cart)= 0.00484444 RMS(Int)= 0.10684033 - Iteration 48 RMS(Cart)= 0.00192926 RMS(Int)= 0.09376710 - Iteration 49 RMS(Cart)= 0.00132646 RMS(Int)= 0.08766796 - Iteration 50 RMS(Cart)= 0.00046512 RMS(Int)= 0.08600319 - Iteration 51 RMS(Cart)= 0.00036059 RMS(Int)= 0.08474222 - Iteration 52 RMS(Cart)= 0.00032749 RMS(Int)= 0.08360305 - Iteration 53 RMS(Cart)= 0.00031280 RMS(Int)= 0.08251549 - Iteration 54 RMS(Cart)= 0.00030560 RMS(Int)= 0.08145059 - Iteration 55 RMS(Cart)= 0.00030233 RMS(Int)= 0.08039196 - Iteration 56 RMS(Cart)= 0.00030152 RMS(Int)= 0.07932715 - Iteration 57 RMS(Cart)= 0.00030250 RMS(Int)= 0.07824334 - Iteration 58 RMS(Cart)= 0.00030503 RMS(Int)= 0.07712289 - Iteration 59 RMS(Cart)= 0.00030915 RMS(Int)= 0.07593414 - Iteration 60 RMS(Cart)= 0.00031533 RMS(Int)= 0.07460024 - Iteration 61 RMS(Cart)= 0.00032502 RMS(Int)= 0.07280563 - Iteration 62 RMS(Cart)= 0.00034552 RMS(Int)= 0.13441889 - Iteration 63 RMS(Cart)= 0.00104360 RMS(Int)= 0.13392239 - Iteration 64 RMS(Cart)= 0.00026438 RMS(Int)= 0.12066529 - Iteration 65 RMS(Cart)= 0.00023768 RMS(Int)= 0.11881492 - Iteration 66 RMS(Cart)= 0.00025127 RMS(Int)= 0.09606966 - Iteration 67 RMS(Cart)= 0.00203709 RMS(Int)= 0.09583674 - Iteration 68 RMS(Cart)= 0.00080784 RMS(Int)= 0.08246647 - Iteration 69 RMS(Cart)= 0.00027469 RMS(Int)= 0.08140472 - Iteration 70 RMS(Cart)= 0.00027466 RMS(Int)= 0.08034008 - Iteration 71 RMS(Cart)= 0.00027654 RMS(Int)= 0.07925873 - Iteration 72 RMS(Cart)= 0.00027999 RMS(Int)= 0.07814288 - Iteration 73 RMS(Cart)= 0.00028501 RMS(Int)= 0.07696176 - Iteration 74 RMS(Cart)= 0.00029201 RMS(Int)= 0.07564255 - Iteration 75 RMS(Cart)= 0.00030237 RMS(Int)= 0.07389792 - Iteration 76 RMS(Cart)= 0.00032271 RMS(Int)= 0.08446605 - Iteration 77 RMS(Cart)= 0.00082964 RMS(Int)= 0.13663847 - Iteration 78 RMS(Cart)= 0.01193950 RMS(Int)= 0.13558250 - Iteration 79 RMS(Cart)= 0.00354325 RMS(Int)= 0.12294656 - Iteration 80 RMS(Cart)= 0.00380112 RMS(Int)= 0.11058278 - Iteration 81 RMS(Cart)= 0.00315624 RMS(Int)= 0.09934797 - Iteration 82 RMS(Cart)= 0.00220248 RMS(Int)= 0.09111613 - Iteration 83 RMS(Cart)= 0.00107023 RMS(Int)= 0.08755399 - Iteration 84 RMS(Cart)= 0.00054145 RMS(Int)= 0.08588220 - Iteration 85 RMS(Cart)= 0.00042043 RMS(Int)= 0.08459574 - Iteration 86 RMS(Cart)= 0.00037630 RMS(Int)= 0.08344059 - Iteration 87 RMS(Cart)= 0.00035482 RMS(Int)= 0.08234415 - Iteration 88 RMS(Cart)= 0.00034287 RMS(Int)= 0.08127576 - Iteration 89 RMS(Cart)= 0.00033593 RMS(Int)= 0.08021849 - Iteration 90 RMS(Cart)= 0.00033208 RMS(Int)= 0.07916034 - Iteration 91 RMS(Cart)= 0.00033040 RMS(Int)= 0.07809027 - Iteration 92 RMS(Cart)= 0.00033046 RMS(Int)= 0.07699496 - Iteration 93 RMS(Cart)= 0.00033213 RMS(Int)= 0.07585377 - Iteration 94 RMS(Cart)= 0.00033557 RMS(Int)= 0.07462547 - Iteration 95 RMS(Cart)= 0.00034148 RMS(Int)= 0.07319521 - Iteration 96 RMS(Cart)= 0.00035229 RMS(Int)= 0.07088225 - Iteration 97 RMS(Cart)= 0.00038346 RMS(Int)= 0.14908279 - Iteration 98 RMS(Cart)= 0.00517693 RMS(Int)= 0.14859619 - Iteration 99 RMS(Cart)= 0.00231262 RMS(Int)= 0.13511572 - Iteration100 RMS(Cart)= 0.00110619 RMS(Int)= 0.13116469 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02524517 RMS(Int)= 0.07094529 - Iteration 2 RMS(Cart)= 0.01669619 RMS(Int)= 0.06379365 - Iteration 3 RMS(Cart)= 0.01209881 RMS(Int)= 0.05862507 - Iteration 4 RMS(Cart)= 0.00548396 RMS(Int)= 0.22318196 - Iteration 5 RMS(Cart)= 0.12296718 RMS(Int)= 0.21866453 - Iteration 6 RMS(Cart)= 0.01100899 RMS(Int)= 0.20568084 - Iteration 7 RMS(Cart)= 0.00391720 RMS(Int)= 0.19256579 - Iteration 8 RMS(Cart)= 0.00459985 RMS(Int)= 0.17970115 - Iteration 9 RMS(Cart)= 0.00486955 RMS(Int)= 0.16710960 - Iteration 10 RMS(Cart)= 0.00461400 RMS(Int)= 0.15498631 - Iteration 11 RMS(Cart)= 0.00380711 RMS(Int)= 0.14403125 - Iteration 12 RMS(Cart)= 0.00252757 RMS(Int)= 0.13602430 - Iteration 13 RMS(Cart)= 0.00116824 RMS(Int)= 0.13235793 - Iteration 14 RMS(Cart)= 0.00056669 RMS(Int)= 0.13061029 - Iteration 15 RMS(Cart)= 0.00042161 RMS(Int)= 0.12928580 - Iteration 16 RMS(Cart)= 0.00036631 RMS(Int)= 0.12810562 - Iteration 17 RMS(Cart)= 0.00033707 RMS(Int)= 0.12699025 - Iteration 18 RMS(Cart)= 0.00031865 RMS(Int)= 0.12590657 - Iteration 19 RMS(Cart)= 0.00030584 RMS(Int)= 0.12483656 - Iteration 20 RMS(Cart)= 0.00029642 RMS(Int)= 0.12376779 - Iteration 21 RMS(Cart)= 0.00028933 RMS(Int)= 0.12268911 - Iteration 22 RMS(Cart)= 0.00028402 RMS(Int)= 0.12158753 - Iteration 23 RMS(Cart)= 0.00028033 RMS(Int)= 0.12044336 - Iteration 24 RMS(Cart)= 0.00027812 RMS(Int)= 0.11921873 - Iteration 25 RMS(Cart)= 0.00027782 RMS(Int)= 0.11781287 - Iteration 26 RMS(Cart)= 0.00028070 RMS(Int)= 0.11570881 - Iteration 27 RMS(Cart)= 0.00029474 RMS(Int)= 0.10309639 - Iteration 28 RMS(Cart)= 0.00383981 RMS(Int)= 0.10271554 - Iteration 29 RMS(Cart)= 0.00146478 RMS(Int)= 0.08962321 - Iteration 30 RMS(Cart)= 0.00074760 RMS(Int)= 0.08615449 - Iteration 31 RMS(Cart)= 0.00035437 RMS(Int)= 0.08472239 - Iteration 32 RMS(Cart)= 0.00030184 RMS(Int)= 0.08352493 - Iteration 33 RMS(Cart)= 0.00028311 RMS(Int)= 0.08240972 - Iteration 34 RMS(Cart)= 0.00027487 RMS(Int)= 0.08133008 - Iteration 35 RMS(Cart)= 0.00027137 RMS(Int)= 0.08026395 - Iteration 36 RMS(Cart)= 0.00027055 RMS(Int)= 0.07919695 - Iteration 37 RMS(Cart)= 0.00027155 RMS(Int)= 0.07811611 - Iteration 38 RMS(Cart)= 0.00027400 RMS(Int)= 0.07700545 - Iteration 39 RMS(Cart)= 0.00027787 RMS(Int)= 0.07583865 - Iteration 40 RMS(Cart)= 0.00028344 RMS(Int)= 0.07455797 - Iteration 41 RMS(Cart)= 0.00029171 RMS(Int)= 0.07296892 - Iteration 42 RMS(Cart)= 0.00030672 RMS(Int)= 0.06829745 - Iteration 43 RMS(Cart)= 0.00038873 RMS(Int)= 0.15257999 - Iteration 44 RMS(Cart)= 0.00559700 RMS(Int)= 0.15178419 - Iteration 45 RMS(Cart)= 0.00237943 RMS(Int)= 0.13830132 - Iteration 46 RMS(Cart)= 0.00150293 RMS(Int)= 0.13251776 - Iteration 47 RMS(Cart)= 0.00051425 RMS(Int)= 0.13074163 - Iteration 48 RMS(Cart)= 0.00037435 RMS(Int)= 0.12943590 - Iteration 49 RMS(Cart)= 0.00032741 RMS(Int)= 0.12826972 - Iteration 50 RMS(Cart)= 0.00030356 RMS(Int)= 0.12716291 - Iteration 51 RMS(Cart)= 0.00028889 RMS(Int)= 0.12608336 - Iteration 52 RMS(Cart)= 0.00027891 RMS(Int)= 0.12501349 - Iteration 53 RMS(Cart)= 0.00027178 RMS(Int)= 0.12394053 - Iteration 54 RMS(Cart)= 0.00026665 RMS(Int)= 0.12285208 - Iteration 55 RMS(Cart)= 0.00026311 RMS(Int)= 0.12173201 - Iteration 56 RMS(Cart)= 0.00026101 RMS(Int)= 0.12055302 - Iteration 57 RMS(Cart)= 0.00026071 RMS(Int)= 0.11925337 - Iteration 58 RMS(Cart)= 0.00026269 RMS(Int)= 0.11761789 - Iteration 59 RMS(Cart)= 0.00026985 RMS(Int)= 0.11162582 - Iteration 60 RMS(Cart)= 0.00034328 RMS(Int)= 0.10915203 - Iteration 61 RMS(Cart)= 0.00500918 RMS(Int)= 0.10829895 - Iteration 62 RMS(Cart)= 0.00194115 RMS(Int)= 0.09517694 - Iteration 63 RMS(Cart)= 0.00150712 RMS(Int)= 0.08765118 - Iteration 64 RMS(Cart)= 0.00053670 RMS(Int)= 0.08561833 - Iteration 65 RMS(Cart)= 0.00037022 RMS(Int)= 0.08426658 - Iteration 66 RMS(Cart)= 0.00032510 RMS(Int)= 0.08308737 - Iteration 67 RMS(Cart)= 0.00030592 RMS(Int)= 0.08197798 - Iteration 68 RMS(Cart)= 0.00029631 RMS(Int)= 0.08090066 - Iteration 69 RMS(Cart)= 0.00029140 RMS(Int)= 0.07983601 - Iteration 70 RMS(Cart)= 0.00028926 RMS(Int)= 0.07877083 - Iteration 71 RMS(Cart)= 0.00028905 RMS(Int)= 0.07769309 - Iteration 72 RMS(Cart)= 0.00029037 RMS(Int)= 0.07658817 - Iteration 73 RMS(Cart)= 0.00029314 RMS(Int)= 0.07543268 - Iteration 74 RMS(Cart)= 0.00029758 RMS(Int)= 0.07417776 - Iteration 75 RMS(Cart)= 0.00030451 RMS(Int)= 0.07267438 - Iteration 76 RMS(Cart)= 0.00031697 RMS(Int)= 0.06968227 - Iteration 77 RMS(Cart)= 0.00036163 RMS(Int)= 0.15084742 - Iteration 78 RMS(Cart)= 0.00509896 RMS(Int)= 0.15020433 - Iteration 79 RMS(Cart)= 0.00219040 RMS(Int)= 0.13668105 - Iteration 80 RMS(Cart)= 0.00120100 RMS(Int)= 0.13207258 - Iteration 81 RMS(Cart)= 0.00045551 RMS(Int)= 0.13046576 - Iteration 82 RMS(Cart)= 0.00035267 RMS(Int)= 0.12920592 - Iteration 83 RMS(Cart)= 0.00031446 RMS(Int)= 0.12805904 - Iteration 84 RMS(Cart)= 0.00029415 RMS(Int)= 0.12696141 - Iteration 85 RMS(Cart)= 0.00028137 RMS(Int)= 0.12588565 - Iteration 86 RMS(Cart)= 0.00027261 RMS(Int)= 0.12481578 - Iteration 87 RMS(Cart)= 0.00026638 RMS(Int)= 0.12373928 - Iteration 88 RMS(Cart)= 0.00026197 RMS(Int)= 0.12264293 - Iteration 89 RMS(Cart)= 0.00025907 RMS(Int)= 0.12150809 - Iteration 90 RMS(Cart)= 0.00025760 RMS(Int)= 0.12030053 - Iteration 91 RMS(Cart)= 0.00025810 RMS(Int)= 0.11893359 - Iteration 92 RMS(Cart)= 0.00026122 RMS(Int)= 0.11702123 - Iteration 93 RMS(Cart)= 0.00027295 RMS(Int)= 0.09925142 - Iteration 94 RMS(Cart)= 0.00290395 RMS(Int)= 0.09899505 - Iteration 95 RMS(Cart)= 0.00112350 RMS(Int)= 0.08581305 - Iteration 96 RMS(Cart)= 0.00031856 RMS(Int)= 0.08447755 - Iteration 97 RMS(Cart)= 0.00028233 RMS(Int)= 0.08331372 - Iteration 98 RMS(Cart)= 0.00026900 RMS(Int)= 0.08221364 - Iteration 99 RMS(Cart)= 0.00026349 RMS(Int)= 0.08114031 - Iteration100 RMS(Cart)= 0.00026173 RMS(Int)= 0.08007463 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02355932 RMS(Int)= 0.06916674 - Iteration 2 RMS(Cart)= 0.01587148 RMS(Int)= 0.06221058 - Iteration 3 RMS(Cart)= 0.01171399 RMS(Int)= 0.05695343 - Iteration 4 RMS(Cart)= 0.00859807 RMS(Int)= 0.22318096 - Iteration 5 RMS(Cart)= 0.11586234 RMS(Int)= 0.21392564 - Iteration 6 RMS(Cart)= 0.00947289 RMS(Int)= 0.19996223 - Iteration 7 RMS(Cart)= 0.00290459 RMS(Int)= 0.18624657 - Iteration 8 RMS(Cart)= 0.00340400 RMS(Int)= 0.17261981 - Iteration 9 RMS(Cart)= 0.00390118 RMS(Int)= 0.15919359 - Iteration 10 RMS(Cart)= 0.00418933 RMS(Int)= 0.14595683 - Iteration 11 RMS(Cart)= 0.00421521 RMS(Int)= 0.13290926 - Iteration 12 RMS(Cart)= 0.00396628 RMS(Int)= 0.12010007 - Iteration 13 RMS(Cart)= 0.00345028 RMS(Int)= 0.10775592 - Iteration 14 RMS(Cart)= 0.00271980 RMS(Int)= 0.09668486 - Iteration 15 RMS(Cart)= 0.00182148 RMS(Int)= 0.08894186 - Iteration 16 RMS(Cart)= 0.00086163 RMS(Int)= 0.08568795 - Iteration 17 RMS(Cart)= 0.00046403 RMS(Int)= 0.08404199 - Iteration 18 RMS(Cart)= 0.00036717 RMS(Int)= 0.08274922 - Iteration 19 RMS(Cart)= 0.00033020 RMS(Int)= 0.08158280 - Iteration 20 RMS(Cart)= 0.00031175 RMS(Int)= 0.08047442 - Iteration 21 RMS(Cart)= 0.00030130 RMS(Int)= 0.07939445 - Iteration 22 RMS(Cart)= 0.00029513 RMS(Int)= 0.07832619 - Iteration 23 RMS(Cart)= 0.00029163 RMS(Int)= 0.07725762 - Iteration 24 RMS(Cart)= 0.00029001 RMS(Int)= 0.07617754 - Iteration 25 RMS(Cart)= 0.00028992 RMS(Int)= 0.07507222 - Iteration 26 RMS(Cart)= 0.00029123 RMS(Int)= 0.07392012 - Iteration 27 RMS(Cart)= 0.00029413 RMS(Int)= 0.07267749 - Iteration 28 RMS(Cart)= 0.00029925 RMS(Int)= 0.07121888 - Iteration 29 RMS(Cart)= 0.00030892 RMS(Int)= 0.06872389 - Iteration 30 RMS(Cart)= 0.00033935 RMS(Int)= 0.15125566 - Iteration 31 RMS(Cart)= 0.00467564 RMS(Int)= 0.15072784 - Iteration 32 RMS(Cart)= 0.00192161 RMS(Int)= 0.13712947 - Iteration 33 RMS(Cart)= 0.00105467 RMS(Int)= 0.13279778 - Iteration 34 RMS(Cart)= 0.00041719 RMS(Int)= 0.13121176 - Iteration 35 RMS(Cart)= 0.00032669 RMS(Int)= 0.12995353 - Iteration 36 RMS(Cart)= 0.00029222 RMS(Int)= 0.12880439 - Iteration 37 RMS(Cart)= 0.00027365 RMS(Int)= 0.12770326 - Iteration 38 RMS(Cart)= 0.00026184 RMS(Int)= 0.12662348 - Iteration 39 RMS(Cart)= 0.00025368 RMS(Int)= 0.12554925 - Iteration 40 RMS(Cart)= 0.00024781 RMS(Int)= 0.12446797 - Iteration 41 RMS(Cart)= 0.00024362 RMS(Int)= 0.12336608 - Iteration 42 RMS(Cart)= 0.00024084 RMS(Int)= 0.12222408 - Iteration 43 RMS(Cart)= 0.00023945 RMS(Int)= 0.12100522 - Iteration 44 RMS(Cart)= 0.00023979 RMS(Int)= 0.11961397 - Iteration 45 RMS(Cart)= 0.00024285 RMS(Int)= 0.11758455 - Iteration 46 RMS(Cart)= 0.00025512 RMS(Int)= 0.10055501 - Iteration 47 RMS(Cart)= 0.00316308 RMS(Int)= 0.10023068 - Iteration 48 RMS(Cart)= 0.00119527 RMS(Int)= 0.08700170 - Iteration 49 RMS(Cart)= 0.00046414 RMS(Int)= 0.08481580 - Iteration 50 RMS(Cart)= 0.00030303 RMS(Int)= 0.08347775 - Iteration 51 RMS(Cart)= 0.00026931 RMS(Int)= 0.08230720 - Iteration 52 RMS(Cart)= 0.00025643 RMS(Int)= 0.08120077 - Iteration 53 RMS(Cart)= 0.00025086 RMS(Int)= 0.08012203 - Iteration 54 RMS(Cart)= 0.00024884 RMS(Int)= 0.07905196 - Iteration 55 RMS(Cart)= 0.00024894 RMS(Int)= 0.07797685 - Iteration 56 RMS(Cart)= 0.00025056 RMS(Int)= 0.07688287 - Iteration 57 RMS(Cart)= 0.00025348 RMS(Int)= 0.07575102 - Iteration 58 RMS(Cart)= 0.00025775 RMS(Int)= 0.07454649 - Iteration 59 RMS(Cart)= 0.00026386 RMS(Int)= 0.07318149 - Iteration 60 RMS(Cart)= 0.00027329 RMS(Int)= 0.07125518 - Iteration 61 RMS(Cart)= 0.00029401 RMS(Int)= 0.14570681 - Iteration 62 RMS(Cart)= 0.00314255 RMS(Int)= 0.14544110 - Iteration 63 RMS(Cart)= 0.00134201 RMS(Int)= 0.13173156 - Iteration 64 RMS(Cart)= 0.00032865 RMS(Int)= 0.13041816 - Iteration 65 RMS(Cart)= 0.00028692 RMS(Int)= 0.12925046 - Iteration 66 RMS(Cart)= 0.00026666 RMS(Int)= 0.12814176 - Iteration 67 RMS(Cart)= 0.00025446 RMS(Int)= 0.12705895 - Iteration 68 RMS(Cart)= 0.00024630 RMS(Int)= 0.12598403 - Iteration 69 RMS(Cart)= 0.00024059 RMS(Int)= 0.12490362 - Iteration 70 RMS(Cart)= 0.00023660 RMS(Int)= 0.12380398 - Iteration 71 RMS(Cart)= 0.00023401 RMS(Int)= 0.12266597 - Iteration 72 RMS(Cart)= 0.00023279 RMS(Int)= 0.12145443 - Iteration 73 RMS(Cart)= 0.00023323 RMS(Int)= 0.12008010 - Iteration 74 RMS(Cart)= 0.00023637 RMS(Int)= 0.11813203 - Iteration 75 RMS(Cart)= 0.00024776 RMS(Int)= 0.09892285 - Iteration 76 RMS(Cart)= 0.00279329 RMS(Int)= 0.09865069 - Iteration 77 RMS(Cart)= 0.00106411 RMS(Int)= 0.08541006 - Iteration 78 RMS(Cart)= 0.00032317 RMS(Int)= 0.08394281 - Iteration 79 RMS(Cart)= 0.00027243 RMS(Int)= 0.08273517 - Iteration 80 RMS(Cart)= 0.00025559 RMS(Int)= 0.08161367 - Iteration 81 RMS(Cart)= 0.00024859 RMS(Int)= 0.08052870 - Iteration 82 RMS(Cart)= 0.00024591 RMS(Int)= 0.07945737 - Iteration 83 RMS(Cart)= 0.00024566 RMS(Int)= 0.07838480 - Iteration 84 RMS(Cart)= 0.00024704 RMS(Int)= 0.07729746 - Iteration 85 RMS(Cart)= 0.00024975 RMS(Int)= 0.07617827 - Iteration 86 RMS(Cart)= 0.00025377 RMS(Int)= 0.07499832 - Iteration 87 RMS(Cart)= 0.00025943 RMS(Int)= 0.07369136 - Iteration 88 RMS(Cart)= 0.00026782 RMS(Int)= 0.07201356 - Iteration 89 RMS(Cart)= 0.00028370 RMS(Int)= 0.06133818 - Iteration 90 RMS(Cart)= 0.00048689 RMS(Int)= 0.15960974 - Iteration 91 RMS(Cart)= 0.00706421 RMS(Int)= 0.15869764 - Iteration 92 RMS(Cart)= 0.00268775 RMS(Int)= 0.14525011 - Iteration 93 RMS(Cart)= 0.00231442 RMS(Int)= 0.13622470 - Iteration 94 RMS(Cart)= 0.00094739 RMS(Int)= 0.13281941 - Iteration 95 RMS(Cart)= 0.00046255 RMS(Int)= 0.13119728 - Iteration 96 RMS(Cart)= 0.00035903 RMS(Int)= 0.12991505 - Iteration 97 RMS(Cart)= 0.00031781 RMS(Int)= 0.12875213 - Iteration 98 RMS(Cart)= 0.00029529 RMS(Int)= 0.12764339 - Iteration 99 RMS(Cart)= 0.00028081 RMS(Int)= 0.12656042 - Iteration100 RMS(Cart)= 0.00027063 RMS(Int)= 0.12548690 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02200811 RMS(Int)= 0.06739566 - Iteration 2 RMS(Cart)= 0.01506712 RMS(Int)= 0.06063643 - Iteration 3 RMS(Cart)= 0.01127871 RMS(Int)= 0.05548049 - Iteration 4 RMS(Cart)= 0.00871825 RMS(Int)= 0.21810737 - Iteration 5 RMS(Cart)= 0.11024049 RMS(Int)= 0.20951333 - Iteration 6 RMS(Cart)= 0.00867451 RMS(Int)= 0.19558821 - Iteration 7 RMS(Cart)= 0.00280071 RMS(Int)= 0.18180615 - Iteration 8 RMS(Cart)= 0.00328626 RMS(Int)= 0.16816674 - Iteration 9 RMS(Cart)= 0.00371335 RMS(Int)= 0.15470094 - Iteration 10 RMS(Cart)= 0.00392781 RMS(Int)= 0.14140517 - Iteration 11 RMS(Cart)= 0.00388754 RMS(Int)= 0.12829600 - Iteration 12 RMS(Cart)= 0.00357925 RMS(Int)= 0.11546788 - Iteration 13 RMS(Cart)= 0.00302117 RMS(Int)= 0.10328251 - Iteration 14 RMS(Cart)= 0.00228306 RMS(Int)= 0.09289811 - Iteration 15 RMS(Cart)= 0.00140065 RMS(Int)= 0.08659718 - Iteration 16 RMS(Cart)= 0.00062555 RMS(Int)= 0.08411505 - Iteration 17 RMS(Cart)= 0.00039329 RMS(Int)= 0.08261042 - Iteration 18 RMS(Cart)= 0.00032833 RMS(Int)= 0.08135803 - Iteration 19 RMS(Cart)= 0.00030080 RMS(Int)= 0.08020586 - Iteration 20 RMS(Cart)= 0.00028634 RMS(Int)= 0.07910175 - Iteration 21 RMS(Cart)= 0.00027796 RMS(Int)= 0.07802107 - Iteration 22 RMS(Cart)= 0.00027299 RMS(Int)= 0.07694895 - Iteration 23 RMS(Cart)= 0.00027024 RMS(Int)= 0.07587385 - Iteration 24 RMS(Cart)= 0.00026911 RMS(Int)= 0.07478413 - Iteration 25 RMS(Cart)= 0.00026934 RMS(Int)= 0.07366445 - Iteration 26 RMS(Cart)= 0.00027090 RMS(Int)= 0.07248890 - Iteration 27 RMS(Cart)= 0.00027403 RMS(Int)= 0.07120026 - Iteration 28 RMS(Cart)= 0.00027959 RMS(Int)= 0.06960690 - Iteration 29 RMS(Cart)= 0.00029094 RMS(Int)= 0.06513604 - Iteration 30 RMS(Cart)= 0.00035632 RMS(Int)= 0.15544911 - Iteration 31 RMS(Cart)= 0.00512854 RMS(Int)= 0.15467196 - Iteration 32 RMS(Cart)= 0.00198713 RMS(Int)= 0.14106709 - Iteration 33 RMS(Cart)= 0.00145427 RMS(Int)= 0.13461186 - Iteration 34 RMS(Cart)= 0.00049158 RMS(Int)= 0.13267215 - Iteration 35 RMS(Cart)= 0.00034118 RMS(Int)= 0.13131613 - Iteration 36 RMS(Cart)= 0.00029384 RMS(Int)= 0.13012310 - Iteration 37 RMS(Cart)= 0.00027037 RMS(Int)= 0.12899853 - Iteration 38 RMS(Cart)= 0.00025600 RMS(Int)= 0.12790621 - Iteration 39 RMS(Cart)= 0.00024617 RMS(Int)= 0.12682704 - Iteration 40 RMS(Cart)= 0.00023905 RMS(Int)= 0.12574779 - Iteration 41 RMS(Cart)= 0.00023377 RMS(Int)= 0.12465616 - Iteration 42 RMS(Cart)= 0.00022992 RMS(Int)= 0.12353695 - Iteration 43 RMS(Cart)= 0.00022747 RMS(Int)= 0.12236537 - Iteration 44 RMS(Cart)= 0.00022623 RMS(Int)= 0.12108893 - Iteration 45 RMS(Cart)= 0.00022695 RMS(Int)= 0.11954072 - Iteration 46 RMS(Cart)= 0.00023111 RMS(Int)= 0.11608395 - Iteration 47 RMS(Cart)= 0.00026072 RMS(Int)= 0.10419665 - Iteration 48 RMS(Cart)= 0.00375270 RMS(Int)= 0.10350565 - Iteration 49 RMS(Cart)= 0.00140614 RMS(Int)= 0.09012564 - Iteration 50 RMS(Cart)= 0.00095303 RMS(Int)= 0.08474819 - Iteration 51 RMS(Cart)= 0.00036040 RMS(Int)= 0.08312097 - Iteration 52 RMS(Cart)= 0.00028730 RMS(Int)= 0.08185330 - Iteration 53 RMS(Cart)= 0.00026298 RMS(Int)= 0.08070074 - Iteration 54 RMS(Cart)= 0.00025201 RMS(Int)= 0.07959839 - Iteration 55 RMS(Cart)= 0.00024663 RMS(Int)= 0.07851856 - Iteration 56 RMS(Cart)= 0.00024422 RMS(Int)= 0.07744511 - Iteration 57 RMS(Cart)= 0.00024371 RMS(Int)= 0.07636535 - Iteration 58 RMS(Cart)= 0.00024460 RMS(Int)= 0.07526577 - Iteration 59 RMS(Cart)= 0.00024673 RMS(Int)= 0.07412709 - Iteration 60 RMS(Cart)= 0.00025016 RMS(Int)= 0.07291324 - Iteration 61 RMS(Cart)= 0.00025535 RMS(Int)= 0.07153125 - Iteration 62 RMS(Cart)= 0.00026383 RMS(Int)= 0.06953535 - Iteration 63 RMS(Cart)= 0.00028368 RMS(Int)= 0.14831620 - Iteration 64 RMS(Cart)= 0.00333736 RMS(Int)= 0.14801400 - Iteration 65 RMS(Cart)= 0.00134904 RMS(Int)= 0.13428977 - Iteration 66 RMS(Cart)= 0.00041695 RMS(Int)= 0.13250829 - Iteration 67 RMS(Cart)= 0.00030297 RMS(Int)= 0.13120844 - Iteration 68 RMS(Cart)= 0.00026693 RMS(Int)= 0.13004213 - Iteration 69 RMS(Cart)= 0.00024879 RMS(Int)= 0.12893149 - Iteration 70 RMS(Cart)= 0.00023764 RMS(Int)= 0.12784553 - Iteration 71 RMS(Cart)= 0.00023007 RMS(Int)= 0.12676691 - Iteration 72 RMS(Cart)= 0.00022469 RMS(Int)= 0.12568237 - Iteration 73 RMS(Cart)= 0.00022087 RMS(Int)= 0.12457801 - Iteration 74 RMS(Cart)= 0.00021834 RMS(Int)= 0.12343412 - Iteration 75 RMS(Cart)= 0.00021701 RMS(Int)= 0.12221390 - Iteration 76 RMS(Cart)= 0.00021742 RMS(Int)= 0.12082112 - Iteration 77 RMS(Cart)= 0.00022025 RMS(Int)= 0.11878598 - Iteration 78 RMS(Cart)= 0.00023111 RMS(Int)= 0.09928102 - Iteration 79 RMS(Cart)= 0.00286448 RMS(Int)= 0.09896237 - Iteration 80 RMS(Cart)= 0.00106342 RMS(Int)= 0.08563990 - Iteration 81 RMS(Cart)= 0.00039615 RMS(Int)= 0.08364524 - Iteration 82 RMS(Cart)= 0.00027657 RMS(Int)= 0.08232517 - Iteration 83 RMS(Cart)= 0.00024846 RMS(Int)= 0.08115703 - Iteration 84 RMS(Cart)= 0.00023744 RMS(Int)= 0.08004890 - Iteration 85 RMS(Cart)= 0.00023268 RMS(Int)= 0.07896680 - Iteration 86 RMS(Cart)= 0.00023101 RMS(Int)= 0.07789245 - Iteration 87 RMS(Cart)= 0.00023124 RMS(Int)= 0.07681221 - Iteration 88 RMS(Cart)= 0.00023283 RMS(Int)= 0.07571194 - Iteration 89 RMS(Cart)= 0.00023562 RMS(Int)= 0.07457160 - Iteration 90 RMS(Cart)= 0.00023968 RMS(Int)= 0.07335344 - Iteration 91 RMS(Cart)= 0.00024551 RMS(Int)= 0.07195820 - Iteration 92 RMS(Cart)= 0.00025478 RMS(Int)= 0.06987954 - Iteration 93 RMS(Cart)= 0.00027657 RMS(Int)= 0.14875894 - Iteration 94 RMS(Cart)= 0.00344814 RMS(Int)= 0.14840879 - Iteration 95 RMS(Cart)= 0.00139113 RMS(Int)= 0.13469198 - Iteration 96 RMS(Cart)= 0.00046014 RMS(Int)= 0.13272239 - Iteration 97 RMS(Cart)= 0.00031268 RMS(Int)= 0.13138674 - Iteration 98 RMS(Cart)= 0.00027142 RMS(Int)= 0.13020702 - Iteration 99 RMS(Cart)= 0.00025155 RMS(Int)= 0.12909030 - Iteration100 RMS(Cart)= 0.00023959 RMS(Int)= 0.12800181 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02059344 RMS(Int)= 0.06563537 - Iteration 2 RMS(Cart)= 0.01429722 RMS(Int)= 0.05907063 - Iteration 3 RMS(Cart)= 0.01082626 RMS(Int)= 0.05401691 - Iteration 4 RMS(Cart)= 0.00845707 RMS(Int)= 0.04996745 - Iteration 5 RMS(Cart)= 0.00617050 RMS(Int)= 0.22206522 - Iteration 6 RMS(Cart)= 0.09948068 RMS(Int)= 0.21443159 - Iteration 7 RMS(Cart)= 0.00714999 RMS(Int)= 0.20050426 - Iteration 8 RMS(Cart)= 0.00238926 RMS(Int)= 0.18681484 - Iteration 9 RMS(Cart)= 0.00281435 RMS(Int)= 0.17304943 - Iteration 10 RMS(Cart)= 0.00326949 RMS(Int)= 0.15943468 - Iteration 11 RMS(Cart)= 0.00356756 RMS(Int)= 0.14597115 - Iteration 12 RMS(Cart)= 0.00363977 RMS(Int)= 0.13267039 - Iteration 13 RMS(Cart)= 0.00345800 RMS(Int)= 0.11959391 - Iteration 14 RMS(Cart)= 0.00302204 RMS(Int)= 0.10697531 - Iteration 15 RMS(Cart)= 0.00238663 RMS(Int)= 0.09558870 - Iteration 16 RMS(Cart)= 0.00162401 RMS(Int)= 0.08738168 - Iteration 17 RMS(Cart)= 0.00080242 RMS(Int)= 0.08374988 - Iteration 18 RMS(Cart)= 0.00041542 RMS(Int)= 0.08200441 - Iteration 19 RMS(Cart)= 0.00032105 RMS(Int)= 0.08067019 - Iteration 20 RMS(Cart)= 0.00028617 RMS(Int)= 0.07947880 - Iteration 21 RMS(Cart)= 0.00026904 RMS(Int)= 0.07835265 - Iteration 22 RMS(Cart)= 0.00025938 RMS(Int)= 0.07725907 - Iteration 23 RMS(Cart)= 0.00025365 RMS(Int)= 0.07618015 - Iteration 24 RMS(Cart)= 0.00025031 RMS(Int)= 0.07510338 - Iteration 25 RMS(Cart)= 0.00024865 RMS(Int)= 0.07401748 - Iteration 26 RMS(Cart)= 0.00024832 RMS(Int)= 0.07290911 - Iteration 27 RMS(Cart)= 0.00024919 RMS(Int)= 0.07175794 - Iteration 28 RMS(Cart)= 0.00025138 RMS(Int)= 0.07052405 - Iteration 29 RMS(Cart)= 0.00025536 RMS(Int)= 0.06909853 - Iteration 30 RMS(Cart)= 0.00026286 RMS(Int)= 0.06687506 - Iteration 31 RMS(Cart)= 0.00028394 RMS(Int)= 0.15225340 - Iteration 32 RMS(Cart)= 0.00375795 RMS(Int)= 0.15184032 - Iteration 33 RMS(Cart)= 0.00142152 RMS(Int)= 0.13811180 - Iteration 34 RMS(Cart)= 0.00074026 RMS(Int)= 0.13459114 - Iteration 35 RMS(Cart)= 0.00033798 RMS(Int)= 0.13306871 - Iteration 36 RMS(Cart)= 0.00027282 RMS(Int)= 0.13182246 - Iteration 37 RMS(Cart)= 0.00024632 RMS(Int)= 0.13067357 - Iteration 38 RMS(Cart)= 0.00023154 RMS(Int)= 0.12956838 - Iteration 39 RMS(Cart)= 0.00022192 RMS(Int)= 0.12848233 - Iteration 40 RMS(Cart)= 0.00021512 RMS(Int)= 0.12740019 - Iteration 41 RMS(Cart)= 0.00021017 RMS(Int)= 0.12630918 - Iteration 42 RMS(Cart)= 0.00020657 RMS(Int)= 0.12519467 - Iteration 43 RMS(Cart)= 0.00020404 RMS(Int)= 0.12403455 - Iteration 44 RMS(Cart)= 0.00020296 RMS(Int)= 0.12278377 - Iteration 45 RMS(Cart)= 0.00020330 RMS(Int)= 0.12131366 - Iteration 46 RMS(Cart)= 0.00020652 RMS(Int)= 0.11876026 - Iteration 47 RMS(Cart)= 0.00022266 RMS(Int)= 0.10092606 - Iteration 48 RMS(Cart)= 0.00310638 RMS(Int)= 0.10040283 - Iteration 49 RMS(Cart)= 0.00113664 RMS(Int)= 0.08694754 - Iteration 50 RMS(Cart)= 0.00064325 RMS(Int)= 0.08316887 - Iteration 51 RMS(Cart)= 0.00029693 RMS(Int)= 0.08166976 - Iteration 52 RMS(Cart)= 0.00024928 RMS(Int)= 0.08043690 - Iteration 53 RMS(Cart)= 0.00023232 RMS(Int)= 0.07929705 - Iteration 54 RMS(Cart)= 0.00022467 RMS(Int)= 0.07819850 - Iteration 55 RMS(Cart)= 0.00022116 RMS(Int)= 0.07711747 - Iteration 56 RMS(Cart)= 0.00021994 RMS(Int)= 0.07603896 - Iteration 57 RMS(Cart)= 0.00022024 RMS(Int)= 0.07495004 - Iteration 58 RMS(Cart)= 0.00022174 RMS(Int)= 0.07383550 - Iteration 59 RMS(Cart)= 0.00022434 RMS(Int)= 0.07267141 - Iteration 60 RMS(Cart)= 0.00022823 RMS(Int)= 0.07140786 - Iteration 61 RMS(Cart)= 0.00023406 RMS(Int)= 0.06989151 - Iteration 62 RMS(Cart)= 0.00024434 RMS(Int)= 0.06679092 - Iteration 63 RMS(Cart)= 0.00028152 RMS(Int)= 0.15338970 - Iteration 64 RMS(Cart)= 0.00397952 RMS(Int)= 0.15275342 - Iteration 65 RMS(Cart)= 0.00151128 RMS(Int)= 0.13904206 - Iteration 66 RMS(Cart)= 0.00088242 RMS(Int)= 0.13480963 - Iteration 67 RMS(Cart)= 0.00035779 RMS(Int)= 0.13321842 - Iteration 68 RMS(Cart)= 0.00028133 RMS(Int)= 0.13195078 - Iteration 69 RMS(Cart)= 0.00025174 RMS(Int)= 0.13079235 - Iteration 70 RMS(Cart)= 0.00023559 RMS(Int)= 0.12968253 - Iteration 71 RMS(Cart)= 0.00022520 RMS(Int)= 0.12859469 - Iteration 72 RMS(Cart)= 0.00021789 RMS(Int)= 0.12751292 - Iteration 73 RMS(Cart)= 0.00021255 RMS(Int)= 0.12642447 - Iteration 74 RMS(Cart)= 0.00020863 RMS(Int)= 0.12531548 - Iteration 75 RMS(Cart)= 0.00020581 RMS(Int)= 0.12416591 - Iteration 76 RMS(Cart)= 0.00020441 RMS(Int)= 0.12293704 - Iteration 77 RMS(Cart)= 0.00020433 RMS(Int)= 0.12152697 - Iteration 78 RMS(Cart)= 0.00020672 RMS(Int)= 0.11940571 - Iteration 79 RMS(Cart)= 0.00021720 RMS(Int)= 0.09915539 - Iteration 80 RMS(Cart)= 0.00282048 RMS(Int)= 0.09879593 - Iteration 81 RMS(Cart)= 0.00102388 RMS(Int)= 0.08539768 - Iteration 82 RMS(Cart)= 0.00046008 RMS(Int)= 0.08280804 - Iteration 83 RMS(Cart)= 0.00027151 RMS(Int)= 0.08140816 - Iteration 84 RMS(Cart)= 0.00023699 RMS(Int)= 0.08020848 - Iteration 85 RMS(Cart)= 0.00022406 RMS(Int)= 0.07908368 - Iteration 86 RMS(Cart)= 0.00021834 RMS(Int)= 0.07799210 - Iteration 87 RMS(Cart)= 0.00021599 RMS(Int)= 0.07691302 - Iteration 88 RMS(Cart)= 0.00021561 RMS(Int)= 0.07583227 - Iteration 89 RMS(Cart)= 0.00021659 RMS(Int)= 0.07473638 - Iteration 90 RMS(Cart)= 0.00021869 RMS(Int)= 0.07360789 - Iteration 91 RMS(Cart)= 0.00022191 RMS(Int)= 0.07241656 - Iteration 92 RMS(Cart)= 0.00022657 RMS(Int)= 0.07109157 - Iteration 93 RMS(Cart)= 0.00023365 RMS(Int)= 0.06936016 - Iteration 94 RMS(Cart)= 0.00024780 RMS(Int)= 0.03571120 - Iteration 95 RMS(Cart)= 0.00083497 RMS(Int)= 0.18537071 - Iteration 96 RMS(Cart)= 0.01213908 RMS(Int)= 0.18437939 - Iteration 97 RMS(Cart)= 0.00292229 RMS(Int)= 0.17094582 - Iteration 98 RMS(Cart)= 0.00361306 RMS(Int)= 0.15829948 - Iteration 99 RMS(Cart)= 0.00307103 RMS(Int)= 0.14701978 - Iteration100 RMS(Cart)= 0.00204140 RMS(Int)= 0.13890115 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01931844 RMS(Int)= 0.06388914 - Iteration 2 RMS(Cart)= 0.01357379 RMS(Int)= 0.05751328 - Iteration 3 RMS(Cart)= 0.01037110 RMS(Int)= 0.05256869 - Iteration 4 RMS(Cart)= 0.00808279 RMS(Int)= 0.04867139 - Iteration 5 RMS(Cart)= 0.00633752 RMS(Int)= 0.04594532 - Iteration 6 RMS(Cart)= 0.00116310 RMS(Int)= 0.21831279 - Iteration 7 RMS(Cart)= 0.09268201 RMS(Int)= 0.21589951 - Iteration 8 RMS(Cart)= 0.00637899 RMS(Int)= 0.20287503 - Iteration 9 RMS(Cart)= 0.00294811 RMS(Int)= 0.18942694 - Iteration 10 RMS(Cart)= 0.00340985 RMS(Int)= 0.17622127 - Iteration 11 RMS(Cart)= 0.00345828 RMS(Int)= 0.16343486 - Iteration 12 RMS(Cart)= 0.00304999 RMS(Int)= 0.15163457 - Iteration 13 RMS(Cart)= 0.00220726 RMS(Int)= 0.14230340 - Iteration 14 RMS(Cart)= 0.00114757 RMS(Int)= 0.13735227 - Iteration 15 RMS(Cart)= 0.00050093 RMS(Int)= 0.13525175 - Iteration 16 RMS(Cart)= 0.00033834 RMS(Int)= 0.13381135 - Iteration 17 RMS(Cart)= 0.00028378 RMS(Int)= 0.13257101 - Iteration 18 RMS(Cart)= 0.00025668 RMS(Int)= 0.13141662 - Iteration 19 RMS(Cart)= 0.00024003 RMS(Int)= 0.13030491 - Iteration 20 RMS(Cart)= 0.00022850 RMS(Int)= 0.12921404 - Iteration 21 RMS(Cart)= 0.00021995 RMS(Int)= 0.12813001 - Iteration 22 RMS(Cart)= 0.00021335 RMS(Int)= 0.12704130 - Iteration 23 RMS(Cart)= 0.00020821 RMS(Int)= 0.12593549 - Iteration 24 RMS(Cart)= 0.00020428 RMS(Int)= 0.12479526 - Iteration 25 RMS(Cart)= 0.00020148 RMS(Int)= 0.12358943 - Iteration 26 RMS(Cart)= 0.00019998 RMS(Int)= 0.12224321 - Iteration 27 RMS(Cart)= 0.00020042 RMS(Int)= 0.12045818 - Iteration 28 RMS(Cart)= 0.00020579 RMS(Int)= 0.05914851 - Iteration 29 RMS(Cart)= 0.00037646 RMS(Int)= 0.16145089 - Iteration 30 RMS(Cart)= 0.00537992 RMS(Int)= 0.16054095 - Iteration 31 RMS(Cart)= 0.00174954 RMS(Int)= 0.14685246 - Iteration 32 RMS(Cart)= 0.00162523 RMS(Int)= 0.13852790 - Iteration 33 RMS(Cart)= 0.00060241 RMS(Int)= 0.13577577 - Iteration 34 RMS(Cart)= 0.00033793 RMS(Int)= 0.13424683 - Iteration 35 RMS(Cart)= 0.00027356 RMS(Int)= 0.13298341 - Iteration 36 RMS(Cart)= 0.00024538 RMS(Int)= 0.13182117 - Iteration 37 RMS(Cart)= 0.00022910 RMS(Int)= 0.13070655 - Iteration 38 RMS(Cart)= 0.00021822 RMS(Int)= 0.12961459 - Iteration 39 RMS(Cart)= 0.00021034 RMS(Int)= 0.12853005 - Iteration 40 RMS(Cart)= 0.00020439 RMS(Int)= 0.12744074 - Iteration 41 RMS(Cart)= 0.00019985 RMS(Int)= 0.12633366 - Iteration 42 RMS(Cart)= 0.00019647 RMS(Int)= 0.12519063 - Iteration 43 RMS(Cart)= 0.00019419 RMS(Int)= 0.12397844 - Iteration 44 RMS(Cart)= 0.00019320 RMS(Int)= 0.12261527 - Iteration 45 RMS(Cart)= 0.00019428 RMS(Int)= 0.12075048 - Iteration 46 RMS(Cart)= 0.00020064 RMS(Int)= 0.09224931 - Iteration 47 RMS(Cart)= 0.00167331 RMS(Int)= 0.09204359 - Iteration 48 RMS(Cart)= 0.00057163 RMS(Int)= 0.07846108 - Iteration 49 RMS(Cart)= 0.00019543 RMS(Int)= 0.07735103 - Iteration 50 RMS(Cart)= 0.00019240 RMS(Int)= 0.07626352 - Iteration 51 RMS(Cart)= 0.00019166 RMS(Int)= 0.07518123 - Iteration 52 RMS(Cart)= 0.00019234 RMS(Int)= 0.07409031 - Iteration 53 RMS(Cart)= 0.00019411 RMS(Int)= 0.07297525 - Iteration 54 RMS(Cart)= 0.00019687 RMS(Int)= 0.07181232 - Iteration 55 RMS(Cart)= 0.00020075 RMS(Int)= 0.07055284 - Iteration 56 RMS(Cart)= 0.00020635 RMS(Int)= 0.06904989 - Iteration 57 RMS(Cart)= 0.00021584 RMS(Int)= 0.06610833 - Iteration 58 RMS(Cart)= 0.00024753 RMS(Int)= 0.15389151 - Iteration 59 RMS(Cart)= 0.00347911 RMS(Int)= 0.15328871 - Iteration 60 RMS(Cart)= 0.00126642 RMS(Int)= 0.13951751 - Iteration 61 RMS(Cart)= 0.00069167 RMS(Int)= 0.13592322 - Iteration 62 RMS(Cart)= 0.00031288 RMS(Int)= 0.13438770 - Iteration 63 RMS(Cart)= 0.00025193 RMS(Int)= 0.13313413 - Iteration 64 RMS(Cart)= 0.00022718 RMS(Int)= 0.13197981 - Iteration 65 RMS(Cart)= 0.00021333 RMS(Int)= 0.13087019 - Iteration 66 RMS(Cart)= 0.00020428 RMS(Int)= 0.12978044 - Iteration 67 RMS(Cart)= 0.00019785 RMS(Int)= 0.12869515 - Iteration 68 RMS(Cart)= 0.00019311 RMS(Int)= 0.12760147 - Iteration 69 RMS(Cart)= 0.00018961 RMS(Int)= 0.12648475 - Iteration 70 RMS(Cart)= 0.00018721 RMS(Int)= 0.12532267 - Iteration 71 RMS(Cart)= 0.00018588 RMS(Int)= 0.12407062 - Iteration 72 RMS(Cart)= 0.00018597 RMS(Int)= 0.12260019 - Iteration 73 RMS(Cart)= 0.00018867 RMS(Int)= 0.12005434 - Iteration 74 RMS(Cart)= 0.00020230 RMS(Int)= 0.09951702 - Iteration 75 RMS(Cart)= 0.00282927 RMS(Int)= 0.09900474 - Iteration 76 RMS(Cart)= 0.00101424 RMS(Int)= 0.08546711 - Iteration 77 RMS(Cart)= 0.00057410 RMS(Int)= 0.08178782 - Iteration 78 RMS(Cart)= 0.00027182 RMS(Int)= 0.08028323 - Iteration 79 RMS(Cart)= 0.00022859 RMS(Int)= 0.07904466 - Iteration 80 RMS(Cart)= 0.00021313 RMS(Int)= 0.07789973 - Iteration 81 RMS(Cart)= 0.00020615 RMS(Int)= 0.07679668 - Iteration 82 RMS(Cart)= 0.00020293 RMS(Int)= 0.07571164 - Iteration 83 RMS(Cart)= 0.00020181 RMS(Int)= 0.07462955 - Iteration 84 RMS(Cart)= 0.00020207 RMS(Int)= 0.07353744 - Iteration 85 RMS(Cart)= 0.00020341 RMS(Int)= 0.07242006 - Iteration 86 RMS(Cart)= 0.00020576 RMS(Int)= 0.07125342 - Iteration 87 RMS(Cart)= 0.00020928 RMS(Int)= 0.06998748 - Iteration 88 RMS(Cart)= 0.00021457 RMS(Int)= 0.06846850 - Iteration 89 RMS(Cart)= 0.00022391 RMS(Int)= 0.06535849 - Iteration 90 RMS(Cart)= 0.00025815 RMS(Int)= 0.15471567 - Iteration 91 RMS(Cart)= 0.00364769 RMS(Int)= 0.15408333 - Iteration 92 RMS(Cart)= 0.00132348 RMS(Int)= 0.14032152 - Iteration 93 RMS(Cart)= 0.00080410 RMS(Int)= 0.13611201 - Iteration 94 RMS(Cart)= 0.00032862 RMS(Int)= 0.13451699 - Iteration 95 RMS(Cart)= 0.00025870 RMS(Int)= 0.13324486 - Iteration 96 RMS(Cart)= 0.00023149 RMS(Int)= 0.13208222 - Iteration 97 RMS(Cart)= 0.00021656 RMS(Int)= 0.13096855 - Iteration 98 RMS(Cart)= 0.00020689 RMS(Int)= 0.12987717 - Iteration 99 RMS(Cart)= 0.00020005 RMS(Int)= 0.12879213 - Iteration100 RMS(Cart)= 0.00019499 RMS(Int)= 0.12770059 - New curvilinear step not converged. - ITry= 8 IFail=1 DXMaxC= 9.63D-01 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01818797 RMS(Int)= 0.06215997 - Iteration 2 RMS(Cart)= 0.01290763 RMS(Int)= 0.05596458 - Iteration 3 RMS(Cart)= 0.00990916 RMS(Int)= 0.05115109 - Iteration 4 RMS(Cart)= 0.00769401 RMS(Int)= 0.04739347 - Iteration 5 RMS(Cart)= 0.00616281 RMS(Int)= 0.04435696 - Iteration 6 RMS(Cart)= 0.00498284 RMS(Int)= 0.21741317 - Iteration 7 RMS(Cart)= 0.08595977 RMS(Int)= 0.21134727 - Iteration 8 RMS(Cart)= 0.00547003 RMS(Int)= 0.19742956 - Iteration 9 RMS(Cart)= 0.00196568 RMS(Int)= 0.18374273 - Iteration 10 RMS(Cart)= 0.00233949 RMS(Int)= 0.16989696 - Iteration 11 RMS(Cart)= 0.00272108 RMS(Int)= 0.15615697 - Iteration 12 RMS(Cart)= 0.00297265 RMS(Int)= 0.14253291 - Iteration 13 RMS(Cart)= 0.00302928 RMS(Int)= 0.12905150 - Iteration 14 RMS(Cart)= 0.00285767 RMS(Int)= 0.11580349 - Iteration 15 RMS(Cart)= 0.00246032 RMS(Int)= 0.10308667 - Iteration 16 RMS(Cart)= 0.00190508 RMS(Int)= 0.09180442 - Iteration 17 RMS(Cart)= 0.00126881 RMS(Int)= 0.08399332 - Iteration 18 RMS(Cart)= 0.00061863 RMS(Int)= 0.08062155 - Iteration 19 RMS(Cart)= 0.00033700 RMS(Int)= 0.07890500 - Iteration 20 RMS(Cart)= 0.00026519 RMS(Int)= 0.07756894 - Iteration 21 RMS(Cart)= 0.00023768 RMS(Int)= 0.07637036 - Iteration 22 RMS(Cart)= 0.00022394 RMS(Int)= 0.07523599 - Iteration 23 RMS(Cart)= 0.00021613 RMS(Int)= 0.07413422 - Iteration 24 RMS(Cart)= 0.00021146 RMS(Int)= 0.07304744 - Iteration 25 RMS(Cart)= 0.00020874 RMS(Int)= 0.07196317 - Iteration 26 RMS(Cart)= 0.00020738 RMS(Int)= 0.07087001 - Iteration 27 RMS(Cart)= 0.00020710 RMS(Int)= 0.06975436 - Iteration 28 RMS(Cart)= 0.00020781 RMS(Int)= 0.06859519 - Iteration 29 RMS(Cart)= 0.00020961 RMS(Int)= 0.06735075 - Iteration 30 RMS(Cart)= 0.00021292 RMS(Int)= 0.06590455 - Iteration 31 RMS(Cart)= 0.00021926 RMS(Int)= 0.06356202 - Iteration 32 RMS(Cart)= 0.00023827 RMS(Int)= 0.15567318 - Iteration 33 RMS(Cart)= 0.00322500 RMS(Int)= 0.15522764 - Iteration 34 RMS(Cart)= 0.00110684 RMS(Int)= 0.14141318 - Iteration 35 RMS(Cart)= 0.00066820 RMS(Int)= 0.13758028 - Iteration 36 RMS(Cart)= 0.00029087 RMS(Int)= 0.13601748 - Iteration 37 RMS(Cart)= 0.00023231 RMS(Int)= 0.13475233 - Iteration 38 RMS(Cart)= 0.00020883 RMS(Int)= 0.13359089 - Iteration 39 RMS(Cart)= 0.00019572 RMS(Int)= 0.13247622 - Iteration 40 RMS(Cart)= 0.00018714 RMS(Int)= 0.13138267 - Iteration 41 RMS(Cart)= 0.00018101 RMS(Int)= 0.13029459 - Iteration 42 RMS(Cart)= 0.00017644 RMS(Int)= 0.12919904 - Iteration 43 RMS(Cart)= 0.00017305 RMS(Int)= 0.12808148 - Iteration 44 RMS(Cart)= 0.00017059 RMS(Int)= 0.12692014 - Iteration 45 RMS(Cart)= 0.00016913 RMS(Int)= 0.12567186 - Iteration 46 RMS(Cart)= 0.00016892 RMS(Int)= 0.12421503 - Iteration 47 RMS(Cart)= 0.00017090 RMS(Int)= 0.12179149 - Iteration 48 RMS(Cart)= 0.00018177 RMS(Int)= 0.09751543 - Iteration 49 RMS(Cart)= 0.00251485 RMS(Int)= 0.09704518 - Iteration 50 RMS(Cart)= 0.00088216 RMS(Int)= 0.08343568 - Iteration 51 RMS(Cart)= 0.00048009 RMS(Int)= 0.08007914 - Iteration 52 RMS(Cart)= 0.00024286 RMS(Int)= 0.07858856 - Iteration 53 RMS(Cart)= 0.00020607 RMS(Int)= 0.07735095 - Iteration 54 RMS(Cart)= 0.00019273 RMS(Int)= 0.07620418 - Iteration 55 RMS(Cart)= 0.00018671 RMS(Int)= 0.07509838 - Iteration 56 RMS(Cart)= 0.00018397 RMS(Int)= 0.07401018 - Iteration 57 RMS(Cart)= 0.00018307 RMS(Int)= 0.07292464 - Iteration 58 RMS(Cart)= 0.00018340 RMS(Int)= 0.07182872 - Iteration 59 RMS(Cart)= 0.00018468 RMS(Int)= 0.07070680 - Iteration 60 RMS(Cart)= 0.00018688 RMS(Int)= 0.06953401 - Iteration 61 RMS(Cart)= 0.00019013 RMS(Int)= 0.06825754 - Iteration 62 RMS(Cart)= 0.00019505 RMS(Int)= 0.06671002 - Iteration 63 RMS(Cart)= 0.00020386 RMS(Int)= 0.06320479 - Iteration 64 RMS(Cart)= 0.00023988 RMS(Int)= 0.15689230 - Iteration 65 RMS(Cart)= 0.00342498 RMS(Int)= 0.15621603 - Iteration 66 RMS(Cart)= 0.00117968 RMS(Int)= 0.14241432 - Iteration 67 RMS(Cart)= 0.00079524 RMS(Int)= 0.13781685 - Iteration 68 RMS(Cart)= 0.00030969 RMS(Int)= 0.13617652 - Iteration 69 RMS(Cart)= 0.00024033 RMS(Int)= 0.13488739 - Iteration 70 RMS(Cart)= 0.00021391 RMS(Int)= 0.13371521 - Iteration 71 RMS(Cart)= 0.00019953 RMS(Int)= 0.13259523 - Iteration 72 RMS(Cart)= 0.00019022 RMS(Int)= 0.13149945 - Iteration 73 RMS(Cart)= 0.00018360 RMS(Int)= 0.13041145 - Iteration 74 RMS(Cart)= 0.00017867 RMS(Int)= 0.12931831 - Iteration 75 RMS(Cart)= 0.00017497 RMS(Int)= 0.12820622 - Iteration 76 RMS(Cart)= 0.00017224 RMS(Int)= 0.12705553 - Iteration 77 RMS(Cart)= 0.00017049 RMS(Int)= 0.12582935 - Iteration 78 RMS(Cart)= 0.00016992 RMS(Int)= 0.12443197 - Iteration 79 RMS(Cart)= 0.00017137 RMS(Int)= 0.12239503 - Iteration 80 RMS(Cart)= 0.00017870 RMS(Int)= 0.09532278 - Iteration 81 RMS(Cart)= 0.00221478 RMS(Int)= 0.09501978 - Iteration 82 RMS(Cart)= 0.00076744 RMS(Int)= 0.08146857 - Iteration 83 RMS(Cart)= 0.00030555 RMS(Int)= 0.07945041 - Iteration 84 RMS(Cart)= 0.00021516 RMS(Int)= 0.07810618 - Iteration 85 RMS(Cart)= 0.00019323 RMS(Int)= 0.07691929 - Iteration 86 RMS(Cart)= 0.00018455 RMS(Int)= 0.07579572 - Iteration 87 RMS(Cart)= 0.00018073 RMS(Int)= 0.07470059 - Iteration 88 RMS(Cart)= 0.00017930 RMS(Int)= 0.07361519 - Iteration 89 RMS(Cart)= 0.00017934 RMS(Int)= 0.07252576 - Iteration 90 RMS(Cart)= 0.00018041 RMS(Int)= 0.07141823 - Iteration 91 RMS(Cart)= 0.00018237 RMS(Int)= 0.07027300 - Iteration 92 RMS(Cart)= 0.00018529 RMS(Int)= 0.06905381 - Iteration 93 RMS(Cart)= 0.00018950 RMS(Int)= 0.06766745 - Iteration 94 RMS(Cart)= 0.00019615 RMS(Int)= 0.06566752 - Iteration 95 RMS(Cart)= 0.00021152 RMS(Int)= 0.15186980 - Iteration 96 RMS(Cart)= 0.00247366 RMS(Int)= 0.15158161 - Iteration 97 RMS(Cart)= 0.00087117 RMS(Int)= 0.13773074 - Iteration 98 RMS(Cart)= 0.00028627 RMS(Int)= 0.13613679 - Iteration 99 RMS(Cart)= 0.00022541 RMS(Int)= 0.13486987 - Iteration100 RMS(Cart)= 0.00020253 RMS(Int)= 0.13370956 - New curvilinear step not converged. - ITry= 9 IFail=1 DXMaxC= 9.02D-01 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01720952 RMS(Int)= 0.06045017 - Iteration 2 RMS(Cart)= 0.01230921 RMS(Int)= 0.05442405 - Iteration 3 RMS(Cart)= 0.00940269 RMS(Int)= 0.04978645 - Iteration 4 RMS(Cart)= 0.00733585 RMS(Int)= 0.04615827 - Iteration 5 RMS(Cart)= 0.00594247 RMS(Int)= 0.04320652 - Iteration 6 RMS(Cart)= 0.00492594 RMS(Int)= 0.04073792 - Iteration 7 RMS(Cart)= 0.00407004 RMS(Int)= 0.19241673 - Iteration 8 RMS(Cart)= 0.07880208 RMS(Int)= 0.18687335 - Iteration 9 RMS(Cart)= 0.00480971 RMS(Int)= 0.17305600 - Iteration 10 RMS(Cart)= 0.00232686 RMS(Int)= 0.15922844 - Iteration 11 RMS(Cart)= 0.00260632 RMS(Int)= 0.14549494 - Iteration 12 RMS(Cart)= 0.00272565 RMS(Int)= 0.13187845 - Iteration 13 RMS(Cart)= 0.00264136 RMS(Int)= 0.11844752 - Iteration 14 RMS(Cart)= 0.00234049 RMS(Int)= 0.10541761 - Iteration 15 RMS(Cart)= 0.00187149 RMS(Int)= 0.09344082 - Iteration 16 RMS(Cart)= 0.00132712 RMS(Int)= 0.08417669 - Iteration 17 RMS(Cart)= 0.00073275 RMS(Int)= 0.07948358 - Iteration 18 RMS(Cart)= 0.00035307 RMS(Int)= 0.07744934 - Iteration 19 RMS(Cart)= 0.00025406 RMS(Int)= 0.07601872 - Iteration 20 RMS(Cart)= 0.00022088 RMS(Int)= 0.07477797 - Iteration 21 RMS(Cart)= 0.00020543 RMS(Int)= 0.07362067 - Iteration 22 RMS(Cart)= 0.00019694 RMS(Int)= 0.07250547 - Iteration 23 RMS(Cart)= 0.00019191 RMS(Int)= 0.07141120 - Iteration 24 RMS(Cart)= 0.00018891 RMS(Int)= 0.07032408 - Iteration 25 RMS(Cart)= 0.00018728 RMS(Int)= 0.06923268 - Iteration 26 RMS(Cart)= 0.00018667 RMS(Int)= 0.06812460 - Iteration 27 RMS(Cart)= 0.00018697 RMS(Int)= 0.06698237 - Iteration 28 RMS(Cart)= 0.00018817 RMS(Int)= 0.06577450 - Iteration 29 RMS(Cart)= 0.00019053 RMS(Int)= 0.06442487 - Iteration 30 RMS(Cart)= 0.00019485 RMS(Int)= 0.06262546 - Iteration 31 RMS(Cart)= 0.00020497 RMS(Int)= 0.13609589 - Iteration 32 RMS(Cart)= 0.00005017 RMS(Int)= 0.08403900 - Iteration 33 RMS(Cart)= 0.00083352 RMS(Int)= 0.08338783 - Iteration 34 RMS(Cart)= 0.00019964 RMS(Int)= 0.06968347 - Iteration 35 RMS(Cart)= 0.00015453 RMS(Int)= 0.06851144 - Iteration 36 RMS(Cart)= 0.00015807 RMS(Int)= 0.06723584 - Iteration 37 RMS(Cart)= 0.00016306 RMS(Int)= 0.06568726 - Iteration 38 RMS(Cart)= 0.00017162 RMS(Int)= 0.06210165 - Iteration 39 RMS(Cart)= 0.00020550 RMS(Int)= 0.15792834 - Iteration 40 RMS(Cart)= 0.00293125 RMS(Int)= 0.15724991 - Iteration 41 RMS(Cart)= 0.00096293 RMS(Int)= 0.14340049 - Iteration 42 RMS(Cart)= 0.00060544 RMS(Int)= 0.13954193 - Iteration 43 RMS(Cart)= 0.00026352 RMS(Int)= 0.13797158 - Iteration 44 RMS(Cart)= 0.00021029 RMS(Int)= 0.13670212 - Iteration 45 RMS(Cart)= 0.00018897 RMS(Int)= 0.13553705 - Iteration 46 RMS(Cart)= 0.00017703 RMS(Int)= 0.13441918 - Iteration 47 RMS(Cart)= 0.00016916 RMS(Int)= 0.13332278 - Iteration 48 RMS(Cart)= 0.00016351 RMS(Int)= 0.13223211 - Iteration 49 RMS(Cart)= 0.00015926 RMS(Int)= 0.13113414 - Iteration 50 RMS(Cart)= 0.00015603 RMS(Int)= 0.13001425 - Iteration 51 RMS(Cart)= 0.00015367 RMS(Int)= 0.12885041 - Iteration 52 RMS(Cart)= 0.00015219 RMS(Int)= 0.12759885 - Iteration 53 RMS(Cart)= 0.00015182 RMS(Int)= 0.12613534 - Iteration 54 RMS(Cart)= 0.00015346 RMS(Int)= 0.12366531 - Iteration 55 RMS(Cart)= 0.00016340 RMS(Int)= 0.09563692 - Iteration 56 RMS(Cart)= 0.00226966 RMS(Int)= 0.09515621 - Iteration 57 RMS(Cart)= 0.00078063 RMS(Int)= 0.08145436 - Iteration 58 RMS(Cart)= 0.00043098 RMS(Int)= 0.07810112 - Iteration 59 RMS(Cart)= 0.00022020 RMS(Int)= 0.07659785 - Iteration 60 RMS(Cart)= 0.00018661 RMS(Int)= 0.07535258 - Iteration 61 RMS(Cart)= 0.00017443 RMS(Int)= 0.07420020 - Iteration 62 RMS(Cart)= 0.00016891 RMS(Int)= 0.07308998 - Iteration 63 RMS(Cart)= 0.00016638 RMS(Int)= 0.07199826 - Iteration 64 RMS(Cart)= 0.00016551 RMS(Int)= 0.07091000 - Iteration 65 RMS(Cart)= 0.00016575 RMS(Int)= 0.06981215 - Iteration 66 RMS(Cart)= 0.00016685 RMS(Int)= 0.06868932 - Iteration 67 RMS(Cart)= 0.00016875 RMS(Int)= 0.06751719 - Iteration 68 RMS(Cart)= 0.00017159 RMS(Int)= 0.06624481 - Iteration 69 RMS(Cart)= 0.00017587 RMS(Int)= 0.06471418 - Iteration 70 RMS(Cart)= 0.00018348 RMS(Int)= 0.06149169 - Iteration 71 RMS(Cart)= 0.00021255 RMS(Int)= 0.15843511 - Iteration 72 RMS(Cart)= 0.00301213 RMS(Int)= 0.15779729 - Iteration 73 RMS(Cart)= 0.00098619 RMS(Int)= 0.14395026 - Iteration 74 RMS(Cart)= 0.00066818 RMS(Int)= 0.13967033 - Iteration 75 RMS(Cart)= 0.00027235 RMS(Int)= 0.13806030 - Iteration 76 RMS(Cart)= 0.00021418 RMS(Int)= 0.13677784 - Iteration 77 RMS(Cart)= 0.00019144 RMS(Int)= 0.13560690 - Iteration 78 RMS(Cart)= 0.00017888 RMS(Int)= 0.13448613 - Iteration 79 RMS(Cart)= 0.00017066 RMS(Int)= 0.13338852 - Iteration 80 RMS(Cart)= 0.00016476 RMS(Int)= 0.13229790 - Iteration 81 RMS(Cart)= 0.00016034 RMS(Int)= 0.13120129 - Iteration 82 RMS(Cart)= 0.00015696 RMS(Int)= 0.13008447 - Iteration 83 RMS(Cart)= 0.00015446 RMS(Int)= 0.12892666 - Iteration 84 RMS(Cart)= 0.00015284 RMS(Int)= 0.12768776 - Iteration 85 RMS(Cart)= 0.00015230 RMS(Int)= 0.12625920 - Iteration 86 RMS(Cart)= 0.00015367 RMS(Int)= 0.12404138 - Iteration 87 RMS(Cart)= 0.00016153 RMS(Int)= 0.09467885 - Iteration 88 RMS(Cart)= 0.00215722 RMS(Int)= 0.09428944 - Iteration 89 RMS(Cart)= 0.00073698 RMS(Int)= 0.08062389 - Iteration 90 RMS(Cart)= 0.00036080 RMS(Int)= 0.07788228 - Iteration 91 RMS(Cart)= 0.00020951 RMS(Int)= 0.07643809 - Iteration 92 RMS(Cart)= 0.00018156 RMS(Int)= 0.07521275 - Iteration 93 RMS(Cart)= 0.00017110 RMS(Int)= 0.07406956 - Iteration 94 RMS(Cart)= 0.00016639 RMS(Int)= 0.07296377 - Iteration 95 RMS(Cart)= 0.00016435 RMS(Int)= 0.07187359 - Iteration 96 RMS(Cart)= 0.00016383 RMS(Int)= 0.07078447 - Iteration 97 RMS(Cart)= 0.00016434 RMS(Int)= 0.06968316 - Iteration 98 RMS(Cart)= 0.00016568 RMS(Int)= 0.06855307 - Iteration 99 RMS(Cart)= 0.00016783 RMS(Int)= 0.06736663 - Iteration100 RMS(Cart)= 0.00017097 RMS(Int)= 0.06606228 - New curvilinear step not converged. - ITry=10 IFail=1 DXMaxC= 8.46D-01 DCOld= 1.00D+10 DXMaxT= 1.94D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04169819 RMS(Int)= 0.07063978 XScale= 4.37017357 - RedQX1 iteration 1 Try 2 RMS(Cart)= 0.04172629 RMS(Int)= 0.20837922 XScale= 0.41426099 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.03338104 RMS(Int)= 0.20691397 XScale= 0.42002738 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00667621 RMS(Int)= 0.06885075 XScale= 3.04306761 - RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00667303 RMS(Int)= 0.10403222 XScale= 0.94684957 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00640611 RMS(Int)= 0.09807346 XScale= 1.03141309 - RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00637482 RMS(Int)= 0.23724644 XScale= 0.40092480 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00611983 RMS(Int)= 0.21920322 XScale= 0.40046924 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00122397 RMS(Int)= 0.13333160 XScale= 0.69034249 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00024479 RMS(Int)= 0.10308985 XScale= 0.95899474 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00004896 RMS(Int)= 0.09900179 XScale= 1.01698288 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00004895 RMS(Int)= 0.09996428 XScale= 1.00254773 - RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00004895 RMS(Int)= 0.10096224 XScale= 0.98811138 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00004892 RMS(Int)= 0.10096159 XScale= 0.98812063 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.10016068 XScale= 0.99966493 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.10035851 XScale= 0.99678205 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.10035850 XScale= 0.99678223 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.10020012 XScale= 0.99908850 - RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.10023962 XScale= 0.99851207 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.10023962 XScale= 0.99851208 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.10020801 XScale= 0.99897322 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.10020170 XScale= 0.99906545 - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85234 -0.00199 -0.00707 -0.00468 -0.00288 1.84946 - R2 1.82509 0.00069 0.00303 -0.00303 0.00024 1.82533 - R3 3.54466 -0.00143 -0.11421 -0.03006 -0.03647 3.50819 - R4 3.43467 -0.00176 0.06271 -0.01156 0.01498 3.44965 - R5 4.76198 -0.00209 -0.04087 -0.00947 -0.01225 4.74973 - R6 4.81678 -0.00245 -0.06196 -0.03724 -0.02468 4.79209 - R7 1.84265 0.00051 0.00149 0.00157 0.00088 1.84354 - R8 1.83761 0.00009 0.00091 -0.00162 -0.00015 1.83745 - R9 3.67798 0.00015 -0.03772 -0.00260 -0.00941 3.66857 - R10 4.43208 -0.00082 -0.00491 -0.00652 0.00181 4.43389 - R11 4.39345 -0.00052 -0.02067 0.00088 -0.00516 4.38829 - R12 4.40552 -0.00044 -0.04596 -0.00367 -0.01265 4.39287 - R13 1.83227 0.00099 -0.00509 0.00216 0.00031 1.83258 - R14 1.83639 -0.00062 -0.00016 -0.00068 -0.00049 1.83590 - R15 6.66457 0.00127 0.08889 0.05755 0.03888 6.70345 - R16 5.45485 0.00084 0.11575 0.05630 0.04566 5.50051 - R17 1.83543 0.00015 0.00016 0.00039 0.00042 1.83585 - R18 1.83800 -0.00079 0.00090 -0.00203 0.00177 1.83977 - R19 3.99647 -0.00078 -0.06780 -0.01016 -0.01954 3.97693 - R20 3.62391 0.00077 -0.03074 0.01808 -0.00231 3.62160 - R21 4.81991 -0.00034 -0.11411 -0.01580 -0.03463 4.78528 - R22 1.86769 -0.00205 -0.00072 -0.00421 -0.00081 1.86687 - R23 1.83063 0.00065 -0.00162 0.00201 0.00067 1.83130 - R24 4.23376 0.00107 0.08613 0.03959 0.03304 4.26680 - R25 1.84325 0.00114 -0.00374 0.00382 0.00041 1.84366 - R26 1.86002 -0.00046 -0.00209 0.00139 0.00043 1.86045 - R27 4.14535 -0.00003 -0.01645 -0.00333 -0.00471 4.14064 - R28 1.83425 0.00075 -0.00322 0.00158 0.00098 1.83523 - R29 1.83735 -0.00046 -0.00156 -0.00143 0.00078 1.83813 - R30 3.50845 0.00067 0.03687 0.02144 0.01633 3.52478 - R31 4.51010 0.00072 0.03458 0.03598 0.02098 4.53108 - R32 1.85159 -0.00110 0.00655 -0.00153 0.00145 1.85304 - R33 1.83154 0.00061 -0.00163 0.00179 0.00286 1.83439 - R34 1.85644 -0.00014 0.00389 0.00119 0.00932 1.86577 - R35 1.82555 0.00326 -0.00265 0.00361 0.00541 1.83096 - R36 5.95505 0.00455 0.05855 0.04435 0.03118 5.98623 - R37 5.47270 -0.00144 0.01377 0.01903 0.01495 5.48765 - R38 1.85451 -0.00244 0.00731 -0.00638 0.00083 1.85534 - R39 1.84147 -0.00094 0.00719 -0.00229 0.00531 1.84677 - R40 1.86130 -0.00207 0.00399 -0.00232 0.00072 1.86201 - R41 1.83636 -0.00181 0.00862 -0.00294 0.00846 1.84482 - R42 1.84691 0.00299 -0.01114 0.00877 -0.00049 1.84642 - R43 1.82735 0.00268 -0.00765 0.00776 0.00008 1.82743 - A1 1.86746 -0.00017 -0.00633 0.00156 -0.00145 1.86601 - A2 2.44414 -0.00066 0.04057 0.01931 0.01384 2.45798 - A3 1.97131 0.00084 -0.02626 -0.01845 -0.01276 1.95854 - A4 2.95533 -0.00061 0.05386 0.01674 0.01861 2.97394 - A5 2.85571 -0.00069 -0.01263 -0.00441 -0.00434 2.85138 - A6 2.44461 -0.00028 -0.02428 -0.01852 -0.01199 2.43262 - A7 1.34903 0.00048 0.00182 -0.00208 0.00060 1.34962 - A8 3.10542 0.00039 -0.01572 0.00672 -0.00268 3.10274 - A9 1.82777 -0.00085 0.01372 -0.00461 0.00205 1.82981 - A10 1.91924 0.00065 -0.00767 0.01518 0.00182 1.92105 - A11 2.54445 -0.00010 0.00317 -0.00216 -0.00279 2.54166 - A12 3.01836 0.00007 0.00676 0.01106 0.00469 3.02305 - A13 2.40102 -0.00041 -0.00402 -0.01069 -0.00402 2.39700 - A14 0.79026 0.00038 0.00763 0.00666 0.00384 0.79411 - A15 1.83153 -0.00015 0.00815 -0.00299 0.00088 1.83241 - A16 1.39997 0.00041 0.02231 0.01113 0.00915 1.40912 - A17 3.05044 -0.00027 -0.03179 -0.00912 -0.01078 3.03966 - A18 1.68780 -0.00056 -0.02337 -0.01206 -0.00962 1.67819 - A19 1.27418 -0.00094 -0.06479 -0.03511 -0.02619 1.24800 - A20 1.83890 0.00006 -0.01205 0.00046 -0.00291 1.83599 - A21 2.00832 0.00006 0.00426 0.00943 0.00357 2.01189 - A22 2.11142 -0.00006 0.00079 -0.00364 -0.00075 2.11067 - A23 2.03816 0.00015 0.06518 0.01900 0.02149 2.05964 - A24 1.33802 0.00027 0.04863 0.00819 0.01492 1.35294 - A25 1.85038 -0.00034 -0.00155 -0.00247 -0.00083 1.84955 - A26 1.79739 -0.00004 -0.03504 -0.01023 -0.01126 1.78613 - A27 1.54619 -0.00038 -0.02077 -0.00656 -0.00699 1.53921 - A28 2.70501 0.00071 0.07668 0.03026 0.02800 2.73301 - A29 1.96972 -0.00023 -0.02904 -0.01056 -0.01037 1.95935 - A30 2.53274 0.00006 0.03471 0.01266 0.01220 2.54494 - A31 1.77985 0.00017 -0.00689 -0.00284 -0.00267 1.77718 - A32 2.57035 -0.00052 -0.03762 -0.00584 -0.01151 2.55885 - A33 0.89004 0.00007 -0.04008 -0.00527 -0.01171 0.87833 - A34 2.13191 0.00047 0.01793 0.01997 0.01019 2.14210 - A35 2.11773 0.00043 0.04391 0.01405 0.01528 2.13301 - A36 1.31575 0.00018 0.05324 0.01247 0.01728 1.33302 - A37 2.03681 -0.00023 -0.00599 -0.00029 -0.00251 2.03430 - A38 1.90450 0.00029 0.05805 0.01221 0.01920 1.92370 - A39 1.70883 -0.00082 -0.10188 -0.02895 -0.03430 1.67453 - A40 1.04198 -0.00043 -0.00973 -0.01166 -0.00548 1.03650 - A41 1.41649 0.00058 -0.00518 0.01055 0.00134 1.41784 - A42 2.92372 -0.00093 0.00003 -0.02417 -0.00784 2.91587 - A43 1.84124 0.00025 0.00049 -0.00048 0.00007 1.84131 - A44 2.03105 0.00019 0.04951 0.00570 0.01387 2.04492 - A45 2.12329 0.00057 0.01202 0.01553 0.00703 2.13031 - A46 1.83790 -0.00096 0.00316 -0.00867 -0.00224 1.83566 - A47 1.97843 0.00012 -0.01624 -0.00408 -0.00381 1.97462 - A48 1.83749 -0.00138 0.02005 -0.01488 0.00624 1.84373 - A49 1.93500 0.00074 0.01677 0.01279 0.00114 1.93614 - A50 1.62119 0.00155 0.00677 0.01499 0.00188 1.62307 - A51 2.50856 0.00062 -0.03991 -0.00054 -0.01009 2.49847 - A52 2.81465 -0.00020 -0.02335 -0.00247 -0.00810 2.80655 - A53 2.88078 -0.00240 0.04215 -0.01202 0.00624 2.88702 - A54 1.80678 0.00144 0.00045 -0.00761 -0.00183 1.80494 - A55 1.87671 -0.00500 -0.01305 -0.01941 -0.00758 1.86912 - A56 2.73334 0.00092 -0.01200 0.00217 -0.00231 2.73103 - A57 1.85801 -0.00163 -0.01012 -0.01971 -0.01021 1.84780 - A58 2.83638 0.00095 0.02739 0.02205 0.01227 2.84865 - A59 2.52529 0.00095 0.00533 0.02647 0.00787 2.53315 - A60 1.85866 0.00001 0.00530 0.00065 0.00146 1.86011 - A61 1.61030 -0.00032 -0.04501 -0.01232 -0.01504 1.59526 - A62 2.64825 0.00009 -0.03744 -0.00836 -0.01200 2.63625 - A63 1.73511 -0.00024 0.00123 0.00032 0.00044 1.73555 - A64 2.61484 0.00020 0.00149 0.00307 0.00137 2.61621 - A65 1.04700 0.00039 0.00634 0.00338 0.00254 1.04954 - A66 3.74700 -0.00020 0.00605 0.01056 0.00386 3.75087 - A67 3.15303 -0.00006 -0.00607 -0.01885 -0.00989 3.14314 - A68 2.88486 -0.00022 -0.10790 -0.01196 -0.03138 2.85348 - A69 3.09513 0.00015 0.10120 0.07712 0.04640 3.14153 - D1 3.02390 -0.00007 0.03181 0.04964 0.02218 3.04608 - D2 -0.08867 -0.00087 -0.11447 -0.07475 -0.05152 -0.14019 - D3 1.06231 0.00014 -0.02950 -0.01293 -0.01130 1.05102 - D4 2.80228 -0.00042 -0.14451 -0.07445 -0.05725 2.74503 - D5 -2.09952 0.00067 0.07768 0.07443 0.03942 -2.06010 - D6 -0.35955 0.00011 -0.03733 0.01291 -0.00653 -0.36609 - D7 0.05955 -0.00066 0.07795 -0.00231 0.02195 0.08149 - D8 -3.06731 0.00068 0.07706 0.03826 0.03201 -3.03530 - D9 -3.05190 -0.00147 -0.07527 -0.13174 -0.05437 -3.10627 - D10 0.10443 -0.00013 -0.07615 -0.09117 -0.04430 0.06013 - D11 -3.13425 -0.00068 -0.08561 -0.02349 -0.02911 3.11983 - D12 2.37440 -0.00046 -0.13185 -0.01938 -0.04025 2.33415 - D13 -1.82491 -0.00007 -0.09136 -0.01076 -0.02688 -1.85180 - D14 0.19486 0.00001 -0.11514 -0.00571 -0.03218 0.16268 - D15 -0.83737 0.00012 0.01472 -0.04646 -0.00885 -0.84622 - D16 2.53548 -0.00006 -0.02381 -0.02810 -0.01305 2.52243 - D17 0.36042 0.00103 0.11588 0.07976 0.05062 0.41104 - D18 -2.32210 -0.00059 -0.23376 -0.06918 -0.07933 -2.40144 - D19 0.81092 -0.00049 -0.23652 -0.06825 -0.07981 0.73111 - D20 1.35399 -0.00007 -0.00251 -0.03214 -0.01064 1.34335 - D21 -3.00342 0.00006 0.05664 -0.02165 0.00838 -2.99504 - D22 -1.55431 -0.00028 -0.04034 -0.01401 -0.01472 -1.56903 - D23 0.37147 -0.00015 0.01881 -0.00352 0.00430 0.37576 - D24 1.84401 -0.00006 0.06756 -0.00205 0.01666 1.86068 - D25 -2.51340 0.00007 0.12671 0.00844 0.03568 -2.47771 - D26 -1.56181 0.00049 0.07034 0.11336 0.04806 -1.51375 - D27 1.57468 -0.00010 -0.14315 0.00702 -1.22244 0.35224 - D28 2.54414 0.00050 0.21552 0.10255 0.08405 2.62818 - D29 -0.95832 -0.00047 0.00418 -0.02170 -0.00425 -0.96257 - D30 1.79242 0.00012 0.06258 0.00413 0.01829 1.81072 - D31 -3.00175 -0.00044 -0.04427 -0.01934 -0.01709 -3.01883 - D32 -0.25101 0.00015 0.01413 0.00649 0.00546 -0.24555 - D33 1.52315 -0.00029 0.00743 -0.03293 -0.00662 1.51654 - D34 -1.56151 -0.00017 0.07160 -0.00807 0.01693 -1.54458 - D35 -1.78137 -0.00013 0.02127 -0.01652 0.00134 -1.78003 - D36 1.41714 -0.00001 0.08543 0.00833 0.02489 1.44203 - D37 3.04125 -0.00005 -0.00895 -0.00159 -0.00298 3.03827 - D38 -0.08497 0.00002 0.00330 0.00514 0.00215 -0.08282 - D39 1.85288 0.00027 0.01401 -0.00694 0.00300 1.85588 - D40 -1.45588 -0.00000 -0.08503 -0.06429 -0.03005 -1.48593 - D41 -2.03795 0.00009 0.05589 -0.01005 0.01272 -2.02523 - D42 0.29456 -0.00005 -0.00200 -0.01294 -0.00406 0.29050 - D43 2.28128 0.00003 0.00633 -0.01600 -0.00257 2.27871 - D44 -1.01385 -0.00062 -0.20662 -0.02885 -0.05854 -1.07239 - D45 1.26752 0.00035 0.15236 0.04597 0.04475 1.31227 - D46 -2.68315 0.00021 0.09446 0.04308 0.02797 -2.65519 - D47 -0.69644 0.00029 0.10280 0.04001 0.02946 -0.66698 - D48 2.29162 -0.00035 -0.11015 0.02717 -0.02651 2.26511 - D49 0.36504 -0.00001 -0.00452 -0.01570 -0.00546 0.35958 - D50 2.20506 -0.00006 -0.02879 -0.01983 -0.01235 2.19271 - D51 -1.90854 0.00022 0.01492 0.00692 0.00687 -1.90167 - D52 0.14151 -0.00010 -0.04858 -0.01894 -0.01762 0.12389 - D53 -1.96015 -0.00030 -0.01766 -0.01003 -0.00726 -1.96741 - D54 -2.14217 -0.00016 0.00124 -0.00295 -0.00036 -2.14253 - D55 -0.01511 -0.00008 0.01379 0.00557 0.00517 -0.00994 - D56 -0.19713 0.00006 0.03269 0.01265 0.01207 -0.18506 - D57 -1.98168 -0.00001 0.02054 0.01087 0.00823 -1.97345 - D58 2.28134 0.00019 0.05934 0.01501 0.01992 2.30126 - D59 0.56796 -0.00007 -0.01558 -0.01022 -0.00712 0.56084 - D60 2.42403 0.00022 0.01486 -0.00659 0.00195 2.42598 - D61 2.63796 -0.00027 -0.06533 -0.01851 -0.02259 2.61537 - D62 -1.78915 0.00002 -0.03489 -0.01487 -0.01352 -1.80267 - D63 2.99634 0.00029 0.07614 0.02942 0.02713 3.02347 - D64 -0.17852 0.00022 0.03904 0.01553 0.01424 -0.16428 - D65 -1.21584 0.00012 -0.07446 -0.00810 -0.02228 -1.23812 - D66 -3.10032 -0.00026 -0.05591 -0.02371 -0.02143 -3.12174 - D67 1.97937 0.00024 -0.01389 0.01552 0.00018 1.97955 - D68 0.09490 -0.00014 0.00467 -0.00009 0.00103 0.09593 - D69 -1.10072 -0.00024 0.00434 -0.01340 -0.00267 -1.10339 - D70 -0.78744 -0.00033 0.01241 -0.01203 -0.00017 -0.78761 - D71 1.94171 -0.00013 0.00746 -0.01093 -0.00092 1.94079 - D72 -0.03931 0.00016 -0.02182 -0.00763 -0.00773 -0.04704 - D73 0.27397 0.00008 -0.01375 -0.00626 -0.00523 0.26874 - D74 3.00312 0.00028 -0.01870 -0.00516 -0.00598 2.99714 - D75 0.78767 0.00001 0.08483 0.01198 0.02614 0.81380 - D76 -0.11314 -0.00007 0.00222 0.00458 0.00178 -0.11136 - D77 -1.32987 -0.00040 0.01403 -0.00316 0.00294 -1.32693 - D78 2.79329 -0.00114 -0.01956 -0.02327 -0.01175 2.78153 - D79 -1.03999 -0.00037 -0.13764 0.01328 -0.03609 -1.07607 - D80 -2.02730 0.00039 0.10333 0.03177 0.02989 -1.99741 - D81 3.05956 0.00040 -0.08513 0.03105 -0.01600 3.04356 - D82 1.58303 0.00061 0.01666 0.07906 0.02464 1.60767 - D83 0.74822 -0.00028 0.00909 0.00855 0.00196 0.75018 - D84 -2.47953 -0.00069 -0.10024 -0.04510 -0.04089 -2.52042 - D85 -0.07770 0.00052 0.23526 0.08501 0.08390 0.00620 - D86 2.82000 0.00019 0.28666 0.05595 0.08721 2.90721 - D87 0.18423 0.00052 -0.07504 -0.04203 -0.02988 0.15435 - D88 3.12844 -0.00019 -0.12831 -0.01987 -0.03582 3.09261 - D89 -2.59003 0.00017 -0.18196 0.00281 -0.04622 -2.63625 - D90 2.45139 -0.00008 -0.02005 -0.00234 -0.00597 2.44542 - D91 -3.13694 0.00003 0.01944 0.00964 0.00737 -3.12957 - D92 2.24096 0.00013 0.00217 0.00619 0.00224 2.24320 - Item Value Threshold Converged? - Maximum Force 0.004997 0.000450 NO - RMS Force 0.000911 0.000300 NO - Maximum Displacement 0.335746 0.001800 NO - RMS Displacement 0.054890 0.001200 NO - Predicted change in Energy=-9.638020D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:06:16 2024, MaxMem= 13421772800 cpu: 54.2 elap: 3.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.975657 3.471031 -0.308711 - 2 1 0 -0.100017 3.572226 -0.733976 - 3 1 0 -1.247632 2.553574 -0.440277 - 4 8 0 -1.343774 0.042149 -0.409866 - 5 1 0 -0.428068 0.217805 -0.696820 - 6 1 0 -1.418567 -0.927197 -0.395230 - 7 8 0 1.387392 0.547753 -1.960966 - 8 1 0 2.149504 0.594463 -1.363104 - 9 1 0 1.290656 -0.395724 -2.171524 - 10 8 0 1.150089 -4.368836 1.956820 - 11 1 0 1.791289 -3.986681 2.578605 - 12 1 0 0.580728 -4.943515 2.498480 - 13 8 0 -2.613603 -3.300905 -0.930281 - 14 1 0 -1.678019 -3.223612 -0.622597 - 15 1 0 -3.095785 -3.735921 -0.210988 - 16 8 0 0.016799 -2.750588 -0.258205 - 17 1 0 0.220920 -2.991755 0.664840 - 18 1 0 0.569343 -3.391692 -0.761137 - 19 8 0 1.504124 4.057252 -1.457749 - 20 1 0 2.267482 3.499965 -1.234429 - 21 1 0 1.451149 4.048471 -2.428963 - 22 8 0 -3.533028 1.241069 1.109124 - 23 1 0 -2.798842 0.837857 0.599279 - 24 1 0 -4.264989 1.325395 0.477128 - 25 8 0 -1.230196 7.161419 0.859454 - 26 1 0 -0.424928 6.960363 0.324736 - 27 1 0 -1.205122 8.116544 1.020333 - 28 8 0 -3.028944 4.577784 1.211776 - 29 1 0 -2.214022 4.434908 0.683167 - 30 1 0 -3.364446 3.672037 1.360500 - 31 8 0 1.257935 6.736305 -0.602637 - 32 1 0 1.497714 5.799449 -0.791561 - 33 1 0 1.912945 7.053527 0.048029 - 34 8 0 1.637377 -4.967328 -0.746677 - 35 1 0 1.701480 -4.985639 0.228131 - 36 1 0 2.541255 -5.033971 -1.083902 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.978691 0.000000 - 3 H 0.965923 1.562348 0.000000 - 4 O 3.450068 3.756783 2.513448 0.000000 - 5 H 3.321741 3.370629 2.488638 0.975559 0.000000 - 6 H 4.421319 4.700865 3.485257 0.972338 1.543720 - 7 O 4.106032 3.586827 3.644059 3.181323 2.236700 - 8 H 4.376417 3.784603 4.028680 3.662882 2.688807 - 9 H 4.853663 4.443550 4.258930 3.199280 2.346312 - 10 O 8.432968 8.477241 7.708106 5.592616 5.528984 - 11 H 8.462272 8.466835 7.818160 5.915324 5.773358 - 12 H 9.005955 9.134004 8.257453 6.084327 6.153603 - 13 O 6.994879 7.320969 6.031659 3.613767 4.148781 - 14 H 6.738700 6.977528 5.796063 3.289707 3.662135 - 15 H 7.512966 7.915628 6.559420 4.169282 4.794236 - 16 O 6.300481 6.341765 5.455829 3.110232 3.033422 - 17 H 6.644336 6.719042 5.841969 3.578804 3.546347 - 18 H 7.049020 6.996065 6.224993 3.946476 3.745321 - 19 O 2.795221 1.825477 3.296735 5.032855 4.365059 - 20 H 3.372795 2.420894 3.725904 5.067304 4.281074 - 21 H 3.273881 2.346467 3.670560 5.285732 4.604974 - 22 O 3.677381 4.540580 3.057179 2.921912 3.734873 - 23 H 3.328972 4.066694 2.535865 1.941326 2.772166 - 24 H 4.005121 4.884876 3.384449 3.311642 4.162556 - 25 O 3.879222 4.086396 4.787676 7.232432 7.160948 - 26 H 3.588871 3.564535 4.547733 7.017521 6.819507 - 27 H 4.837335 4.994966 5.751680 8.201253 8.120500 - 28 O 2.784379 3.657282 3.162242 5.103087 5.423717 - 29 H 1.856455 2.687290 2.394880 4.609596 4.783090 - 30 H 2.921126 3.879856 2.995773 4.515904 4.978614 - 31 O 3.967032 3.445676 4.878470 7.184551 6.733671 - 32 H 3.431070 2.741639 4.265681 6.431660 5.905283 - 33 H 4.615795 4.096707 5.520622 7.744373 7.263763 - 34 O 8.844528 8.714510 8.061087 5.839141 5.581591 - 35 H 8.886536 8.798187 8.123039 5.912636 5.697924 - 36 H 9.236051 9.009183 8.505337 6.427657 6.045483 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.535592 0.000000 - 8 H 3.997919 0.969762 0.000000 - 9 H 3.282921 0.971515 1.540011 0.000000 - 10 O 4.896428 6.291122 6.054342 5.731371 0.000000 - 11 H 5.339223 6.428992 6.054111 5.975729 0.971492 - 12 H 5.338683 7.119789 6.931239 6.557083 0.973562 - 13 O 2.710882 5.646454 6.168340 5.022350 4.862223 - 14 H 2.322182 5.040949 5.456737 4.382825 3.995388 - 15 H 3.276574 6.442916 6.898743 5.851623 4.809098 - 16 O 2.324608 3.956890 4.118082 3.290728 2.968065 - 17 H 2.841489 4.558907 4.548950 3.991075 2.104500 - 18 H 3.187382 4.198574 4.329977 3.388998 2.946076 - 19 O 5.875015 3.547314 3.523689 4.514869 9.098549 - 20 H 5.821596 3.165118 2.910742 4.124164 8.564501 - 21 H 6.093326 3.532438 3.681566 4.454537 9.496146 - 22 O 3.381628 5.840948 6.230665 6.058850 7.356712 - 23 H 2.451453 4.915645 5.328819 5.091469 6.674326 - 24 H 3.733269 6.204711 6.713154 6.390837 7.996051 - 25 O 8.187516 7.651608 7.712785 8.523610 11.824414 - 26 H 7.982435 7.044892 7.071152 7.955285 11.554010 - 27 H 9.156344 8.537908 8.574147 9.427384 12.740046 - 28 O 5.956559 6.768416 7.022334 7.405501 9.902597 - 29 H 5.527011 5.922127 6.162515 6.615665 9.510275 - 30 H 5.293579 6.585837 6.876999 7.119820 9.240793 - 31 O 8.120095 6.337191 6.252634 7.302624 11.396781 - 32 H 7.342312 5.381449 5.276682 6.350381 10.538903 - 33 H 8.659527 6.829155 6.615646 7.797756 11.605853 - 34 O 5.077890 5.652709 5.619233 4.801039 2.811501 - 35 H 5.156958 5.958962 5.819818 5.195618 1.916467 - 36 H 5.746307 5.766826 5.648954 4.925470 3.409360 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.545124 0.000000 - 13 O 5.673239 4.965714 0.000000 - 14 H 4.781848 4.219138 0.987907 0.000000 - 15 H 5.632779 4.724007 0.969083 1.562672 0.000000 - 16 O 3.567104 3.567388 2.770117 1.796925 3.265163 - 17 H 2.668039 2.702048 3.267186 2.305910 3.510184 - 18 H 3.605695 3.610178 3.188730 2.257893 3.722140 - 19 O 9.004414 9.875131 8.448454 7.989649 9.134940 - 20 H 8.415216 9.384674 8.376714 7.819706 9.064774 - 21 H 9.473917 10.290439 8.531213 8.120212 9.283900 - 22 O 7.605071 7.556612 5.063008 5.135493 5.167622 - 23 H 6.947172 6.960798 4.416245 4.386884 4.654477 - 24 H 8.325434 8.177167 5.109846 5.347454 5.239987 - 25 O 11.677542 12.348898 10.704074 10.499804 11.107578 - 26 H 11.394267 12.142439 10.566882 10.304417 11.037707 - 27 H 12.565618 13.264213 11.668199 11.468304 12.065310 - 28 O 9.922345 10.263550 8.175246 8.127219 8.434834 - 29 H 9.516215 9.952929 7.912375 7.787505 8.266769 - 30 H 9.312429 9.543957 7.377897 7.370663 7.577572 - 31 O 11.197643 12.103460 10.762981 10.383649 11.347943 - 32 H 10.354349 11.272822 9.986923 9.567103 10.600028 - 33 H 11.327172 12.317002 11.342883 10.907078 11.898179 - 34 O 3.470282 3.412934 4.569629 3.748039 4.919975 - 35 H 2.555526 2.532261 4.774954 3.905060 4.976783 - 36 H 3.882425 4.084765 5.440559 4.614377 5.850054 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.975622 0.000000 - 18 H 0.984510 1.521433 0.000000 - 19 O 7.070907 7.472650 7.539619 0.000000 - 20 H 6.714760 7.066687 7.113552 0.971162 0.000000 - 21 H 7.279887 7.787803 7.675627 0.972697 1.547310 - 22 O 5.513999 5.675061 6.464503 6.316061 6.651374 - 23 H 4.641126 4.877416 5.575346 5.754249 6.009737 - 24 H 5.957185 6.228675 6.866948 6.670042 7.094460 - 25 O 10.052464 10.258194 10.827410 4.741496 5.479447 - 26 H 9.738456 9.978850 10.456230 3.914914 4.653432 - 27 H 11.010101 11.205101 11.779723 5.473460 6.201269 - 28 O 8.071086 8.255826 8.963961 5.286400 5.932769 - 29 H 7.582486 7.815663 8.431417 4.307058 4.963383 - 30 H 7.436607 7.599007 8.358965 5.638607 6.203376 - 31 O 9.573933 9.864941 10.152616 2.822968 3.448513 - 32 H 8.693717 9.002032 9.237958 1.865234 2.465016 - 33 H 9.990487 10.205445 10.562321 3.378189 3.794496 - 34 O 2.789053 2.810982 1.903559 9.053531 8.504704 - 35 H 2.840796 2.521576 2.191130 9.200816 8.629306 - 36 H 3.502641 3.551436 2.586444 9.157824 8.539653 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.726187 0.000000 - 23 H 6.127048 0.980588 0.000000 - 24 H 6.966688 0.970719 1.549904 0.000000 - 25 O 5.262484 6.357351 6.520412 6.589030 0.000000 - 26 H 4.425114 6.556361 6.572360 6.820715 0.987321 - 27 H 5.958409 7.259421 7.463010 7.468438 0.968904 - 28 O 5.797101 3.376137 3.796729 3.556058 3.167775 - 29 H 4.823708 3.481640 3.645247 3.730682 2.903938 - 30 H 6.139356 2.449737 2.988635 2.664217 4.120905 - 31 O 3.255341 7.488730 7.259045 7.806826 2.917058 - 32 H 2.397744 7.049808 6.709115 7.405098 3.467319 - 33 H 3.921620 8.035497 7.819167 8.435787 3.247982 - 34 O 9.173299 8.289830 7.429119 8.714011 12.566190 - 35 H 9.420083 8.182183 7.369108 8.688492 12.511767 - 36 H 9.245987 9.004577 8.113451 9.444750 12.912320 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.558625 0.000000 - 28 O 3.639289 3.985700 0.000000 - 29 H 3.115646 3.832233 0.981804 0.000000 - 30 H 4.530636 4.952983 0.977271 1.537605 0.000000 - 31 O 1.934491 3.256646 5.131145 4.359382 5.883031 - 32 H 2.508065 3.994648 5.098672 4.220637 5.726940 - 33 H 2.356035 3.434782 5.648529 4.928735 6.403742 - 34 O 12.151990 13.505179 10.803668 10.260593 10.202796 - 35 H 12.134163 13.444074 10.714640 10.211998 10.094613 - 36 H 12.435697 13.834710 11.343856 10.742199 10.800322 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.985335 0.000000 - 33 H 0.976235 1.565260 0.000000 - 34 O 11.710669 10.767777 12.050247 0.000000 - 35 H 11.759714 10.835101 12.042370 0.977085 0.000000 - 36 H 11.849807 10.887490 12.156630 0.967035 1.558521 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.76D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.519721 -0.256261 0.300101 - 2 1 0 2.545535 0.717501 0.394748 - 3 1 0 1.628069 -0.538543 0.541517 - 4 8 0 -0.866222 -0.840041 0.612455 - 5 1 0 -0.769188 0.129344 0.561541 - 6 1 0 -1.825771 -0.992646 0.650101 - 7 8 0 -0.597060 2.290030 1.113478 - 8 1 0 -0.613010 2.799699 0.288603 - 9 1 0 -1.529635 2.196805 1.369321 - 10 8 0 -5.464806 0.320513 -2.351240 - 11 1 0 -5.136246 0.735727 -3.165759 - 12 1 0 -5.987891 -0.445028 -2.648143 - 13 8 0 -4.091870 -2.115122 1.626691 - 14 1 0 -4.092802 -1.340531 1.013529 - 15 1 0 -4.482622 -2.849360 1.129369 - 16 8 0 -3.763229 0.156005 0.075071 - 17 1 0 -4.018067 0.008542 -0.855064 - 18 1 0 -4.450068 0.795087 0.373545 - 19 8 0 2.891560 2.506281 0.508333 - 20 1 0 2.272576 3.098190 0.050448 - 21 1 0 2.884464 2.791693 1.438187 - 22 8 0 0.517311 -3.315860 -0.090204 - 23 1 0 0.052190 -2.485511 0.145880 - 24 1 0 0.661189 -3.775050 0.752850 - 25 8 0 6.221797 -0.602450 -0.805859 - 26 1 0 5.952050 0.319139 -0.576269 - 27 1 0 7.171874 -0.558125 -0.990696 - 28 8 0 3.799961 -2.612853 -0.448381 - 29 1 0 3.587391 -1.679688 -0.229388 - 30 1 0 2.926142 -3.050459 -0.448403 - 31 8 0 5.584293 2.195105 -0.280025 - 32 1 0 4.630021 2.409562 -0.160620 - 33 1 0 5.847071 2.608051 -1.124689 - 34 8 0 -6.110054 1.662494 0.033563 - 35 1 0 -6.130880 1.384075 -0.902783 - 36 1 0 -6.253604 2.618792 0.040298 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5116970 0.1333148 0.1157964 - Leave Link 202 at Mon Mar 18 18:06:16 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 794.6987018933 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3470 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.82D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 177 - GePol: Fraction of low-weight points (<1% of avg) = 5.10% - GePol: Cavity surface area = 436.384 Ang**2 - GePol: Cavity volume = 380.810 Ang**3 - Leave Link 301 at Mon Mar 18 18:06:16 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.38D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:06:16 2024, MaxMem= 13421772800 cpu: 9.4 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:06:16 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999997 -0.001676 0.000965 -0.001182 Ang= -0.26 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.434459000769 - Leave Link 401 at Mon Mar 18 18:06:17 2024, MaxMem= 13421772800 cpu: 23.3 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36122700. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 831. - Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2933 427. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1218. - Iteration 1 A^-1*A deviation from orthogonality is 5.17D-15 for 3164 3053. - E= -917.219597603807 - DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.219597603807 IErMin= 1 ErrMin= 2.82D-03 - ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-03 BMatP= 2.92D-03 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.554 Goal= None Shift= 0.000 - GapD= 0.554 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.94D-04 MaxDP=1.56D-02 OVMax= 2.54D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.94D-04 CP: 1.00D+00 - E= -917.224249265650 Delta-E= -0.004651661843 Rises=F Damp=F - DIIS: error= 3.94D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.224249265650 IErMin= 2 ErrMin= 3.94D-04 - ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-05 BMatP= 2.92D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 - Coeff-Com: -0.322D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.321D-01 0.103D+01 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=6.37D-05 MaxDP=3.53D-03 DE=-4.65D-03 OVMax= 4.49D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.69D-05 CP: 1.00D+00 1.10D+00 - E= -917.224227638033 Delta-E= 0.000021627617 Rises=F Damp=F - DIIS: error= 5.61D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.224249265650 IErMin= 2 ErrMin= 3.94D-04 - ErrMax= 5.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 7.74D-05 - IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 - Coeff-Com: -0.459D-01 0.632D+00 0.414D+00 - Coeff-En: 0.000D+00 0.563D+00 0.437D+00 - Coeff: -0.136D-01 0.583D+00 0.430D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.86D-05 MaxDP=2.15D-03 DE= 2.16D-05 OVMax= 2.38D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.92D-05 CP: 1.00D+00 1.11D+00 6.35D-01 - E= -917.224338990790 Delta-E= -0.000111352757 Rises=F Damp=F - DIIS: error= 6.66D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.224338990790 IErMin= 4 ErrMin= 6.66D-05 - ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 7.74D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.695D-02 0.305D-01 0.122D+00 0.855D+00 - Coeff: -0.695D-02 0.305D-01 0.122D+00 0.855D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=4.88D-06 MaxDP=2.71D-04 DE=-1.11D-04 OVMax= 3.14D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.00D-06 CP: 1.00D+00 1.11D+00 7.07D-01 9.96D-01 - E= -917.224340816410 Delta-E= -0.000001825620 Rises=F Damp=F - DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.224340816410 IErMin= 5 ErrMin= 1.23D-05 - ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-08 BMatP= 2.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-03-0.179D-01 0.268D-01 0.325D+00 0.666D+00 - Coeff: -0.334D-03-0.179D-01 0.268D-01 0.325D+00 0.666D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=9.53D-07 MaxDP=6.79D-05 DE=-1.83D-06 OVMax= 6.76D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.22D-07 CP: 1.00D+00 1.11D+00 7.12D-01 1.01D+00 7.96D-01 - E= -917.224340847588 Delta-E= -0.000000031177 Rises=F Damp=F - DIIS: error= 8.30D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.224340847588 IErMin= 6 ErrMin= 8.30D-06 - ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 6.38D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.653D-03-0.136D-01 0.127D-02 0.874D-01 0.409D+00 0.516D+00 - Coeff: 0.653D-03-0.136D-01 0.127D-02 0.874D-01 0.409D+00 0.516D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=3.57D-07 MaxDP=2.61D-05 DE=-3.12D-08 OVMax= 2.61D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.30D-07 CP: 1.00D+00 1.11D+00 7.13D-01 1.02D+00 8.49D-01 - CP: 5.93D-01 - E= -917.224340865285 Delta-E= -0.000000017697 Rises=F Damp=F - DIIS: error= 3.17D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.224340865285 IErMin= 7 ErrMin= 3.17D-07 - ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 2.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.167D-03-0.316D-02-0.835D-04 0.170D-01 0.893D-01 0.123D+00 - Coeff-Com: 0.774D+00 - Coeff: 0.167D-03-0.316D-02-0.835D-04 0.170D-01 0.893D-01 0.123D+00 - Coeff: 0.774D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=3.50D-08 MaxDP=2.00D-06 DE=-1.77D-08 OVMax= 2.65D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.21D-08 CP: 1.00D+00 1.11D+00 7.13D-01 1.02D+00 8.53D-01 - CP: 6.05D-01 1.02D+00 - E= -917.224340865298 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 3.91D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.224340865298 IErMin= 7 ErrMin= 3.17D-07 - ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 6.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.123D-04-0.656D-04-0.237D-03-0.166D-02-0.219D-02 0.323D-02 - Coeff-Com: 0.481D+00 0.519D+00 - Coeff: 0.123D-04-0.656D-04-0.237D-03-0.166D-02-0.219D-02 0.323D-02 - Coeff: 0.481D+00 0.519D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=1.70D-08 MaxDP=1.01D-06 DE=-1.39D-11 OVMax= 1.19D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 8.10D-09 CP: 1.00D+00 1.11D+00 7.13D-01 1.02D+00 8.54D-01 - CP: 6.08D-01 1.07D+00 5.94D-01 - E= -917.224340865343 Delta-E= -0.000000000045 Rises=F Damp=F - DIIS: error= 2.94D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.224340865343 IErMin= 9 ErrMin= 2.94D-08 - ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-13 BMatP= 5.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.811D-05 0.206D-03-0.751D-04-0.180D-02-0.734D-02-0.811D-02 - Coeff-Com: 0.903D-01 0.161D+00 0.766D+00 - Coeff: -0.811D-05 0.206D-03-0.751D-04-0.180D-02-0.734D-02-0.811D-02 - Coeff: 0.903D-01 0.161D+00 0.766D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.85D-09 MaxDP=1.15D-07 DE=-4.46D-11 OVMax= 1.73D-07 - - Error on total polarization charges = 0.01859 - SCF Done: E(RB3LYP) = -917.224340865 A.U. after 9 cycles - NFock= 9 Conv=0.29D-08 -V/T= 2.0095 - KE= 9.086179626367D+02 PE=-3.753400027470D+03 EE= 1.132859022075D+03 - Leave Link 502 at Mon Mar 18 18:06:31 2024, MaxMem= 13421772800 cpu: 357.7 elap: 14.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 261 - Leave Link 701 at Mon Mar 18 18:06:33 2024, MaxMem= 13421772800 cpu: 40.3 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:06:33 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:06:35 2024, MaxMem= 13421772800 cpu: 55.3 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.92994448D+00 6.05049688D+00-2.49933311D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000264769 0.002462533 0.000813823 - 2 1 0.000990636 0.000344694 -0.000556219 - 3 1 -0.001113567 -0.004287403 -0.000959267 - 4 8 -0.001095790 0.003002045 0.001162926 - 5 1 0.000872210 0.000171126 -0.001574487 - 6 1 0.001450072 -0.001175886 -0.000759747 - 7 8 -0.004924370 -0.001229497 0.003132858 - 8 1 0.000980096 -0.001329670 0.000510176 - 9 1 0.001966281 0.000133579 -0.001478627 - 10 8 -0.001418166 0.000060962 0.001453138 - 11 1 0.000232041 -0.000176043 -0.000097895 - 12 1 0.000945716 0.000959904 -0.001327677 - 13 8 0.001667575 0.000845105 0.000548228 - 14 1 -0.002735614 -0.000434745 -0.001262506 - 15 1 -0.000025148 -0.000071663 0.000337302 - 16 8 0.000963605 0.000047795 -0.001384107 - 17 1 -0.000052251 -0.000286083 0.001747724 - 18 1 -0.000397071 0.000092301 0.000889757 - 19 8 0.001775232 0.000398969 -0.001025597 - 20 1 -0.000176202 0.000230522 -0.000180067 - 21 1 0.000098005 -0.000088065 0.000571304 - 22 8 0.000762847 0.001870106 -0.001383735 - 23 1 -0.000159176 0.000457899 0.000436503 - 24 1 0.000611093 -0.000964670 0.000270028 - 25 8 0.005377569 -0.001932652 -0.003066698 - 26 1 -0.003004067 0.002840180 0.002243065 - 27 1 0.001069887 0.000505361 -0.000961802 - 28 8 -0.003604656 -0.006145006 0.001268824 - 29 1 -0.002613707 0.000641778 0.001793356 - 30 1 0.002497833 0.002016368 -0.001108911 - 31 8 0.003970709 -0.000243432 0.005384959 - 32 1 -0.002641730 0.003650218 -0.000359111 - 33 1 -0.002988685 -0.002212406 -0.004208961 - 34 8 -0.002490144 0.000155878 -0.002471078 - 35 1 0.000488880 -0.000087750 0.002429382 - 36 1 0.002455285 -0.000222354 -0.000826861 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006145006 RMS 0.001914196 - Leave Link 716 at Mon Mar 18 18:06:35 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005535441 RMS 0.001043281 - Search for a local minimum. - Step number 27 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10433D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 26 27 - DE= -1.02D-03 DEPred=-9.64D-04 R= 1.06D+00 - TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 3.2587D+00 3.7960D+00 - Trust test= 1.06D+00 RLast= 1.27D+00 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 - ITU= 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00007 0.00025 0.00037 0.00277 0.00294 - Eigenvalues --- 0.00372 0.00402 0.00423 0.00462 0.00569 - Eigenvalues --- 0.00656 0.00728 0.00809 0.00841 0.00887 - Eigenvalues --- 0.00935 0.00957 0.01088 0.01147 0.01267 - Eigenvalues --- 0.01327 0.01424 0.01462 0.01490 0.01566 - Eigenvalues --- 0.01606 0.01906 0.02259 0.02620 0.02910 - Eigenvalues --- 0.03322 0.04111 0.04377 0.04775 0.04971 - Eigenvalues --- 0.05338 0.05594 0.05740 0.05867 0.06004 - Eigenvalues --- 0.06452 0.06806 0.06916 0.07111 0.07184 - Eigenvalues --- 0.07437 0.07972 0.08641 0.09076 0.09600 - Eigenvalues --- 0.09875 0.10012 0.10651 0.11701 0.11841 - Eigenvalues --- 0.13115 0.13846 0.13994 0.14363 0.14435 - Eigenvalues --- 0.14995 0.15426 0.15734 0.15807 0.15991 - Eigenvalues --- 0.16056 0.16176 0.16382 0.17003 0.17177 - Eigenvalues --- 0.18166 0.18693 0.19006 0.19081 0.22158 - Eigenvalues --- 0.23860 0.40302 0.40995 0.42649 0.43724 - Eigenvalues --- 0.45918 0.48191 0.49938 0.50613 0.51639 - Eigenvalues --- 0.51868 0.51887 0.53082 0.53270 0.53329 - Eigenvalues --- 0.53349 0.53374 0.53427 0.53472 0.53590 - Eigenvalues --- 0.53702 0.53999 0.54648 0.60486 0.61127 - Eigenvalues --- 0.69891 0.99124 - RFO step: Lambda=-2.28051980D-03 EMin= 7.32140126D-05 - Quartic linear search produced a step of 0.92438. - Iteration 1 RMS(Cart)= 0.09686376 RMS(Int)= 0.08191629 - Iteration 2 RMS(Cart)= 0.00572263 RMS(Int)= 0.06756888 - Iteration 3 RMS(Cart)= 0.00150244 RMS(Int)= 0.05754844 - Iteration 4 RMS(Cart)= 0.00159667 RMS(Int)= 0.04550490 - Iteration 5 RMS(Cart)= 0.00189714 RMS(Int)= 0.03300072 - Iteration 6 RMS(Cart)= 0.00206376 RMS(Int)= 0.01988171 - Iteration 7 RMS(Cart)= 0.00205667 RMS(Int)= 0.00632706 - Iteration 8 RMS(Cart)= 0.00084218 RMS(Int)= 0.00103445 - Iteration 9 RMS(Cart)= 0.00005850 RMS(Int)= 0.00103407 - Iteration 10 RMS(Cart)= 0.00000047 RMS(Int)= 0.00103407 - ITry= 1 IFail=0 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84946 -0.00040 -0.00267 -0.00166 -0.00446 1.84500 - R2 1.82533 0.00041 0.00023 0.00154 0.00248 1.82781 - R3 3.50819 -0.00080 -0.03371 -0.01987 -0.05358 3.45462 - R4 3.44965 -0.00158 0.01385 0.01921 0.03303 3.48268 - R5 4.74973 -0.00256 -0.01133 -0.00606 -0.01584 4.73389 - R6 4.79209 -0.00234 -0.02282 -0.02129 -0.04460 4.74749 - R7 1.84354 0.00013 0.00082 -0.00029 0.00058 1.84412 - R8 1.83745 0.00019 -0.00014 0.00051 0.00038 1.83784 - R9 3.66857 0.00033 -0.00870 0.00836 -0.00069 3.66789 - R10 4.43389 -0.00126 0.00167 0.00373 0.00585 4.43974 - R11 4.38829 -0.00055 -0.00477 0.00940 0.00404 4.39233 - R12 4.39287 -0.00032 -0.01169 0.00663 -0.00438 4.38849 - R13 1.83258 0.00082 0.00029 -0.00038 0.00015 1.83273 - R14 1.83590 -0.00004 -0.00045 -0.00062 -0.00184 1.83406 - R15 6.70345 0.00124 0.03594 0.07074 0.10588 6.80933 - R16 5.50051 0.00092 0.04221 0.06710 0.10937 5.60987 - R17 1.83585 0.00003 0.00039 -0.00005 0.00034 1.83619 - R18 1.83977 -0.00146 0.00164 -0.00141 0.00145 1.84121 - R19 3.97693 -0.00062 -0.01806 -0.00207 -0.02009 3.95684 - R20 3.62160 0.00092 -0.00214 0.02504 0.02367 3.64527 - R21 4.78528 -0.00039 -0.03202 -0.00351 -0.03662 4.74866 - R22 1.86687 -0.00190 -0.00075 -0.00530 -0.00606 1.86082 - R23 1.83130 0.00030 0.00062 -0.00004 0.00058 1.83188 - R24 4.26680 0.00085 0.03054 0.05847 0.08873 4.35553 - R25 1.84366 0.00115 0.00038 0.00218 0.00260 1.84626 - R26 1.86045 -0.00068 0.00040 -0.00555 -0.00466 1.85579 - R27 4.14064 -0.00018 -0.00436 0.01651 0.01213 4.15276 - R28 1.83523 0.00030 0.00090 -0.00114 -0.00059 1.83464 - R29 1.83813 -0.00096 0.00072 -0.00218 -0.00148 1.83665 - R30 3.52478 0.00065 0.01510 0.03965 0.05510 3.57988 - R31 4.53108 0.00075 0.01939 0.04767 0.06680 4.59788 - R32 1.85304 -0.00123 0.00134 -0.00016 0.00118 1.85422 - R33 1.83439 -0.00072 0.00264 -0.00258 0.00006 1.83445 - R34 1.86577 -0.00424 0.00862 -0.00751 0.00111 1.86688 - R35 1.83096 0.00037 0.00500 -0.00161 0.00339 1.83436 - R36 5.98623 0.00475 0.02882 0.06231 0.09084 6.07707 - R37 5.48765 -0.00193 0.01382 0.02934 0.04338 5.53103 - R38 1.85534 -0.00218 0.00077 -0.00231 -0.00129 1.85406 - R39 1.84677 -0.00289 0.00491 -0.00294 0.00197 1.84874 - R40 1.86201 -0.00235 0.00066 -0.00340 -0.00274 1.85927 - R41 1.84482 -0.00554 0.00782 -0.00689 0.00093 1.84574 - R42 1.84642 0.00329 -0.00045 0.00318 0.00272 1.84915 - R43 1.82743 0.00260 0.00007 0.00374 0.00381 1.83124 - A1 1.86601 0.00032 -0.00134 -0.00348 -0.00589 1.86013 - A2 2.45798 -0.00012 0.01280 0.00987 0.01800 2.47598 - A3 1.95854 -0.00022 -0.01180 -0.00890 -0.02433 1.93421 - A4 2.97394 -0.00006 0.01720 0.01439 0.03064 3.00457 - A5 2.85138 -0.00060 -0.00401 -0.00039 -0.00297 2.84841 - A6 2.43262 -0.00036 -0.01108 -0.01812 -0.03036 2.40226 - A7 1.34962 0.00032 0.00055 -0.00667 -0.00472 1.34490 - A8 3.10274 0.00066 -0.00248 0.00416 0.00122 3.10396 - A9 1.82981 -0.00096 0.00189 0.00288 0.00380 1.83361 - A10 1.92105 0.00077 0.00168 0.00932 0.01108 1.93213 - A11 2.54166 -0.00049 -0.00258 -0.00747 -0.01435 2.52730 - A12 3.02305 0.00004 0.00433 0.00538 0.00997 3.03302 - A13 2.39700 -0.00038 -0.00372 -0.01144 -0.01564 2.38136 - A14 0.79411 0.00036 0.00355 0.01058 0.01420 0.80831 - A15 1.83241 -0.00030 0.00081 0.00307 0.00244 1.83485 - A16 1.40912 0.00022 0.00846 0.00807 0.01596 1.42509 - A17 3.03966 0.00008 -0.00996 -0.01259 -0.02151 3.01815 - A18 1.67819 -0.00036 -0.00889 -0.00986 -0.01807 1.66012 - A19 1.24800 -0.00082 -0.02421 -0.03094 -0.05524 1.19276 - A20 1.83599 0.00023 -0.00269 -0.00012 -0.00391 1.83208 - A21 2.01189 0.00008 0.00330 0.00686 0.01007 2.02196 - A22 2.11067 -0.00013 -0.00069 -0.00812 -0.00936 2.10132 - A23 2.05964 -0.00014 0.01986 0.01940 0.03835 2.09799 - A24 1.35294 0.00002 0.01379 0.00850 0.02203 1.37498 - A25 1.84955 -0.00031 -0.00077 -0.00411 -0.00488 1.84468 - A26 1.78613 0.00003 -0.01040 -0.00923 -0.01810 1.76803 - A27 1.53921 -0.00036 -0.00646 -0.01126 -0.01720 1.52200 - A28 2.73301 0.00058 0.02588 0.03211 0.05749 2.79050 - A29 1.95935 -0.00031 -0.00959 -0.01205 -0.02187 1.93748 - A30 2.54494 -0.00001 0.01128 0.01347 0.02451 2.56944 - A31 1.77718 0.00031 -0.00247 -0.00234 -0.00490 1.77228 - A32 2.55885 -0.00044 -0.01064 -0.00333 -0.01400 2.54485 - A33 0.87833 0.00011 -0.01082 -0.00300 -0.01378 0.86454 - A34 2.14210 0.00041 0.00942 0.02338 0.03285 2.17495 - A35 2.13301 0.00023 0.01412 0.01437 0.02834 2.16135 - A36 1.33302 -0.00017 0.01597 0.00929 0.02378 1.35681 - A37 2.03430 -0.00017 -0.00232 -0.01009 -0.01386 2.02044 - A38 1.92370 -0.00023 0.01775 0.01692 0.03514 1.95884 - A39 1.67453 -0.00057 -0.03171 -0.02675 -0.05893 1.61560 - A40 1.03650 -0.00029 -0.00506 -0.01203 -0.01615 1.02035 - A41 1.41784 0.00055 0.00124 0.00557 0.00627 1.42410 - A42 2.91587 -0.00121 -0.00725 -0.01674 -0.02471 2.89117 - A43 1.84131 0.00038 0.00007 -0.00091 -0.00072 1.84060 - A44 2.04492 -0.00006 0.01282 0.01225 0.02599 2.07090 - A45 2.13031 0.00045 0.00649 0.01424 0.01959 2.14990 - A46 1.83566 -0.00099 -0.00207 -0.00605 -0.00811 1.82755 - A47 1.97462 -0.00078 -0.00352 -0.02870 -0.03040 1.94422 - A48 1.84373 -0.00161 0.00577 -0.00291 0.00237 1.84611 - A49 1.93614 0.00067 0.00105 0.00331 0.00309 1.93923 - A50 1.62307 0.00147 0.00174 0.00784 0.01038 1.63345 - A51 2.49847 0.00090 -0.00933 -0.00218 -0.01143 2.48704 - A52 2.80655 0.00011 -0.00749 -0.00760 -0.01571 2.79084 - A53 2.88702 -0.00289 0.00577 -0.01257 -0.00765 2.87937 - A54 1.80494 0.00126 -0.00169 0.00294 0.00165 1.80659 - A55 1.86912 -0.00537 -0.00701 -0.03517 -0.04216 1.82696 - A56 2.73103 0.00093 -0.00214 0.01408 0.01195 2.74298 - A57 1.84780 -0.00128 -0.00944 -0.01187 -0.02131 1.82649 - A58 2.84865 0.00156 0.01134 0.02616 0.03737 2.88602 - A59 2.53315 0.00162 0.00727 0.03525 0.04178 2.57494 - A60 1.86011 -0.00016 0.00135 -0.00143 -0.00009 1.86003 - A61 1.59526 -0.00011 -0.01390 -0.01578 -0.02941 1.56585 - A62 2.63625 0.00021 -0.01109 -0.00420 -0.01492 2.62133 - A63 1.73555 -0.00027 0.00041 -0.00453 -0.00430 1.73125 - A64 2.61621 0.00019 0.00127 0.00686 0.00860 2.62481 - A65 1.04954 0.00031 0.00235 0.01079 0.01330 1.06285 - A66 3.75087 -0.00019 0.00357 0.01220 0.01487 3.76574 - A67 3.14314 0.00115 -0.00914 0.02872 0.01495 3.15809 - A68 2.85348 0.00007 -0.02901 -0.01454 -0.04253 2.81095 - A69 3.14153 -0.00005 0.04289 -0.00119 0.04498 3.18651 - D1 3.04608 0.00032 0.02051 0.02525 0.04636 3.09244 - D2 -0.14019 -0.00018 -0.04762 -0.06109 -0.11068 -0.25087 - D3 1.05102 0.00012 -0.01044 0.00094 -0.00998 1.04104 - D4 2.74503 -0.00017 -0.05292 -0.04686 -0.09880 2.64623 - D5 -2.06010 0.00046 0.03644 0.05933 0.09231 -1.96780 - D6 -0.36609 0.00017 -0.00604 0.01153 0.00348 -0.36261 - D7 0.08149 0.00059 0.02029 0.10499 0.12627 0.20776 - D8 -3.03530 0.00113 0.02959 0.12438 0.15406 -2.88124 - D9 -3.10627 0.00007 -0.05026 0.01588 -0.03447 -3.14074 - D10 0.06013 0.00061 -0.04095 0.03527 -0.00668 0.05345 - D11 3.11983 -0.00055 -0.02691 -0.02080 -0.04743 3.07239 - D12 2.33415 -0.00012 -0.03720 -0.02128 -0.05823 2.27592 - D13 -1.85180 0.00007 -0.02485 -0.01631 -0.04132 -1.89312 - D14 0.16268 0.00042 -0.02975 -0.01329 -0.04546 0.11722 - D15 -0.84622 -0.00013 -0.00818 -0.03681 -0.04782 -0.89404 - D16 2.52243 -0.00012 -0.01206 -0.06710 -0.08054 2.44189 - D17 0.41104 0.00025 0.04679 -0.00943 0.03627 0.44731 - D18 -2.40144 -0.00036 -0.07334 -0.08493 -0.15717 -2.55861 - D19 0.73111 -0.00020 -0.07377 -0.08278 -0.15565 0.57546 - D20 1.34335 -0.00008 -0.00983 0.02175 0.01115 1.35450 - D21 -2.99504 -0.00002 0.00775 0.03879 0.04598 -2.94906 - D22 -1.56903 -0.00012 -0.01361 -0.00902 -0.02190 -1.59093 - D23 0.37576 -0.00005 0.00397 0.00803 0.01293 0.38870 - D24 1.86068 -0.00018 0.01540 0.00553 0.02063 1.88131 - D25 -2.47771 -0.00012 0.03298 0.02257 0.05547 -2.42225 - D26 -1.51375 0.00029 0.04443 0.07872 0.12393 -1.38982 - D27 0.35224 -0.00000 -1.13000 -0.03273 -1.16246 -0.81023 - D28 2.62818 0.00044 0.07769 0.10283 0.18021 2.80840 - D29 -0.96257 -0.00040 -0.00393 -0.00829 -0.01266 -0.97522 - D30 1.81072 0.00008 0.01691 0.01766 0.03473 1.84544 - D31 -3.01883 -0.00034 -0.01580 -0.01714 -0.03377 -3.05261 - D32 -0.24555 0.00014 0.00505 0.00881 0.01361 -0.23194 - D33 1.51654 -0.00025 -0.00612 -0.02401 -0.02983 1.48670 - D34 -1.54458 -0.00015 0.01565 -0.00187 0.01389 -1.53070 - D35 -1.78003 -0.00014 0.00124 -0.01428 -0.01280 -1.79283 - D36 1.44203 -0.00004 0.02301 0.00786 0.03092 1.47296 - D37 3.03827 0.00004 -0.00276 -0.00696 -0.01185 3.02642 - D38 -0.08282 0.00005 0.00199 0.00173 0.00352 -0.07930 - D39 1.85588 0.00013 0.00277 -0.00469 0.00117 1.85706 - D40 -1.48593 -0.00016 -0.02777 -0.06598 -0.09098 -1.57691 - D41 -2.02523 -0.00031 0.01176 0.01374 0.02692 -1.99831 - D42 0.29050 -0.00013 -0.00375 0.00004 -0.00351 0.28699 - D43 2.27871 0.00008 -0.00238 0.00011 -0.00196 2.27675 - D44 -1.07239 -0.00035 -0.05411 -0.02826 -0.08213 -1.15452 - D45 1.31227 -0.00001 0.04136 0.07326 0.11607 1.42834 - D46 -2.65519 0.00016 0.02585 0.05956 0.08564 -2.56954 - D47 -0.66698 0.00037 0.02723 0.05963 0.08719 -0.57979 - D48 2.26511 -0.00006 -0.02451 0.03125 0.00702 2.27213 - D49 0.35958 -0.00011 -0.00505 0.00020 -0.00461 0.35498 - D50 2.19271 -0.00016 -0.01142 -0.02034 -0.03195 2.16076 - D51 -1.90167 0.00012 0.00635 0.00484 0.01140 -1.89027 - D52 0.12389 -0.00003 -0.01629 -0.01493 -0.03127 0.09263 - D53 -1.96741 -0.00019 -0.00671 -0.01030 -0.01651 -1.98392 - D54 -2.14253 -0.00013 -0.00033 -0.00210 -0.00232 -2.14485 - D55 -0.00994 -0.00010 0.00478 0.00239 0.00723 -0.00271 - D56 -0.18506 -0.00003 0.01116 0.01059 0.02142 -0.16364 - D57 -1.97345 -0.00003 0.00761 0.00631 0.01379 -1.95967 - D58 2.30126 0.00016 0.01842 0.02033 0.03888 2.34015 - D59 0.56084 0.00001 -0.00658 -0.01116 -0.01790 0.54294 - D60 2.42598 0.00010 0.00180 -0.00851 -0.00702 2.41896 - D61 2.61537 -0.00017 -0.02088 -0.02817 -0.04923 2.56614 - D62 -1.80267 -0.00008 -0.01250 -0.02552 -0.03836 -1.84103 - D63 3.02347 0.00021 0.02508 0.02871 0.05263 3.07610 - D64 -0.16428 0.00015 0.01316 0.01697 0.03029 -0.13400 - D65 -1.23812 0.00018 -0.02060 -0.00678 -0.02792 -1.26604 - D66 -3.12174 -0.00026 -0.01981 -0.02773 -0.04831 3.11314 - D67 1.97955 0.00029 0.00016 0.01449 0.01430 1.99385 - D68 0.09593 -0.00015 0.00096 -0.00647 -0.00609 0.08984 - D69 -1.10339 -0.00017 -0.00247 -0.00948 -0.01232 -1.11571 - D70 -0.78761 -0.00035 -0.00016 -0.01021 -0.01134 -0.79896 - D71 1.94079 -0.00008 -0.00085 -0.00509 -0.00620 1.93459 - D72 -0.04704 0.00020 -0.00714 0.00071 -0.00613 -0.05317 - D73 0.26874 0.00002 -0.00483 -0.00002 -0.00516 0.26358 - D74 2.99714 0.00029 -0.00553 0.00510 -0.00001 2.99713 - D75 0.81380 -0.00040 0.02416 0.01330 0.03747 0.85127 - D76 -0.11136 -0.00002 0.00164 0.00023 0.00182 -0.10954 - D77 -1.32693 -0.00029 0.00272 -0.00132 0.00166 -1.32527 - D78 2.78153 -0.00136 -0.01087 -0.02140 -0.03333 2.74821 - D79 -1.07607 0.00002 -0.03336 0.03901 0.00458 -1.07150 - D80 -1.99741 0.00019 0.02763 0.07903 0.10634 -1.89108 - D81 3.04356 0.00065 -0.01479 0.06396 0.05013 3.09369 - D82 1.60767 0.00105 0.02278 0.09162 0.11363 1.72130 - D83 0.75018 -0.00017 0.00181 -0.01218 -0.01070 0.73948 - D84 -2.52042 -0.00072 -0.03780 -0.03588 -0.07321 -2.59363 - D85 0.00620 0.00058 0.07756 0.01656 0.09439 0.10059 - D86 2.90721 0.00015 0.08062 -0.01387 0.06653 2.97374 - D87 0.15435 0.00137 -0.02762 -0.01433 -0.04286 0.11149 - D88 3.09261 0.00026 -0.03311 -0.00243 -0.03639 3.05623 - D89 -2.63625 0.00097 -0.04273 0.04184 -0.00004 -2.63629 - D90 2.44542 0.00006 -0.00552 0.00275 -0.00213 2.44330 - D91 -3.12957 -0.00017 0.00681 0.01463 0.02066 -3.10891 - D92 2.24320 0.00017 0.00207 0.01345 0.01566 2.25887 - Item Value Threshold Converged? - Maximum Force 0.005535 0.000450 NO - RMS Force 0.001043 0.000300 NO - Maximum Displacement 0.427832 0.001800 NO - RMS Displacement 0.094129 0.001200 NO - Predicted change in Energy=-1.637403D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:06:35 2024, MaxMem= 13421772800 cpu: 4.5 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.024379 3.488376 -0.392656 - 2 1 0 -0.131100 3.574315 -0.777218 - 3 1 0 -1.296586 2.570373 -0.529479 - 4 8 0 -1.401116 0.067892 -0.484597 - 5 1 0 -0.488134 0.243236 -0.781302 - 6 1 0 -1.477967 -0.901364 -0.462854 - 7 8 0 1.378191 0.411121 -1.906961 - 8 1 0 2.093832 0.435447 -1.252856 - 9 1 0 1.272843 -0.526980 -2.132394 - 10 8 0 1.202870 -4.182504 1.938216 - 11 1 0 1.843236 -3.760282 2.534710 - 12 1 0 0.702621 -4.799759 2.502184 - 13 8 0 -2.690009 -3.267389 -0.912297 - 14 1 0 -1.743331 -3.202967 -0.649071 - 15 1 0 -3.143787 -3.678179 -0.160598 - 16 8 0 -0.019917 -2.702055 -0.305922 - 17 1 0 0.193409 -2.899775 0.626774 - 18 1 0 0.553542 -3.343746 -0.778982 - 19 8 0 1.539644 3.980509 -1.440624 - 20 1 0 2.260935 3.397682 -1.153213 - 21 1 0 1.563841 3.962919 -2.412079 - 22 8 0 -3.501861 1.330770 1.105425 - 23 1 0 -2.791619 0.890769 0.590908 - 24 1 0 -4.279270 1.304763 0.524637 - 25 8 0 -1.153806 7.085189 0.898207 - 26 1 0 -0.421976 6.917981 0.256000 - 27 1 0 -1.103641 8.029966 1.115314 - 28 8 0 -3.018246 4.486306 1.231893 - 29 1 0 -2.225254 4.371398 0.665708 - 30 1 0 -3.359745 3.575296 1.334529 - 31 8 0 1.241595 6.682361 -0.560537 - 32 1 0 1.473682 5.747403 -0.760586 - 33 1 0 1.855362 6.941881 0.153559 - 34 8 0 1.693098 -4.891425 -0.747166 - 35 1 0 1.769507 -4.872229 0.228183 - 36 1 0 2.596081 -4.949319 -1.094054 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.976330 0.000000 - 3 H 0.967237 1.558086 0.000000 - 4 O 3.442397 3.740798 2.505065 0.000000 - 5 H 3.312030 3.350162 2.476404 0.975867 0.000000 - 6 H 4.413671 4.684505 3.477110 0.972542 1.546379 - 7 O 4.187477 3.682402 3.703276 3.140935 2.185969 - 8 H 4.447872 3.876732 4.071377 3.597218 2.631702 - 9 H 4.942369 4.541827 4.331847 3.196744 2.349409 - 10 O 8.320817 8.325941 7.611710 5.542259 5.462824 - 11 H 8.326808 8.286326 7.702267 5.856360 5.697313 - 12 H 8.947391 9.031870 8.216242 6.086098 6.134408 - 13 O 6.977443 7.305832 6.013953 3.601149 4.146070 - 14 H 6.734739 6.967586 5.791833 3.292823 3.670056 - 15 H 7.476982 7.877511 6.526302 4.144264 4.776532 - 16 O 6.271993 6.295022 5.429397 3.100362 3.019925 - 17 H 6.582607 6.632522 5.786149 3.547493 3.510797 - 18 H 7.022605 6.951857 6.201776 3.942922 3.735175 - 19 O 2.813299 1.842957 3.295887 4.987046 4.302767 - 20 H 3.373420 2.427839 3.705326 4.994514 4.200742 - 21 H 3.316948 2.386757 3.696675 5.260930 4.550393 - 22 O 3.610738 4.465408 3.012104 2.921671 3.718202 - 23 H 3.292126 4.018899 2.512262 1.940962 2.758315 - 24 H 4.025408 4.904387 3.407248 3.291226 4.147895 - 25 O 3.823629 4.022338 4.737324 7.156518 7.076453 - 26 H 3.542009 3.511730 4.503734 6.959232 6.755190 - 27 H 4.786052 4.937645 5.705238 8.126674 8.037983 - 28 O 2.758718 3.633712 3.120472 5.008375 5.334610 - 29 H 1.828104 2.665119 2.352572 4.530184 4.706714 - 30 H 2.905969 3.857930 2.956522 4.409912 4.881139 - 31 O 3.919740 3.404583 4.832367 7.123263 6.671059 - 32 H 3.388051 2.701465 4.221530 6.371615 5.843374 - 33 H 4.529675 4.019064 5.432439 7.633060 7.158057 - 34 O 8.816543 8.660102 8.041394 5.851319 5.578860 - 35 H 8.836909 8.715919 8.085004 5.913180 5.681899 - 36 H 9.208388 8.954901 8.486305 6.443713 6.047547 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.459147 0.000000 - 8 H 3.894729 0.969839 0.000000 - 9 H 3.239520 0.970542 1.540739 0.000000 - 10 O 4.870103 5.993122 5.683504 5.471528 0.000000 - 11 H 5.309349 6.111081 5.657967 5.706264 0.971671 - 12 H 5.361333 6.859316 6.591143 6.329384 0.974327 - 13 O 2.696130 5.574140 6.059051 4.970179 4.910943 - 14 H 2.324321 4.938402 5.322257 4.296330 4.041491 - 15 H 3.252232 6.341959 6.748896 5.772751 4.853121 - 16 O 2.322289 3.769601 3.899812 3.120606 2.953488 - 17 H 2.823904 4.334230 4.274145 3.795832 2.093869 - 18 H 3.192522 4.006421 4.108448 3.206757 2.916900 - 19 O 5.821916 3.603342 3.593028 4.568062 8.841083 - 20 H 5.739145 3.204204 2.968618 4.163904 8.254433 - 21 H 6.059152 3.592336 3.750700 4.508004 9.241389 - 22 O 3.396774 5.808196 6.137986 6.060736 7.295493 - 23 H 2.459235 4.884335 5.241604 5.093746 6.596157 - 24 H 3.699923 6.222390 6.673202 6.421921 7.884298 - 25 O 8.108181 7.669626 7.706704 8.545074 11.558392 - 26 H 7.923006 7.089304 7.115418 8.000268 11.344194 - 27 H 9.077411 8.563904 8.573727 9.456036 12.455584 - 28 O 5.854196 6.766698 6.979740 7.407086 9.667728 - 29 H 5.443723 5.940307 6.150375 6.637784 9.302717 - 30 H 5.178046 6.554945 6.804022 7.092891 9.020274 - 31 O 8.057198 6.415603 6.342677 7.378774 11.148567 - 32 H 7.280590 5.458865 5.370642 6.425736 10.293684 - 33 H 8.544445 6.864711 6.660972 7.832547 11.285507 - 34 O 5.104613 5.437029 5.365806 4.598244 2.820314 - 35 H 5.176039 5.711895 5.519971 4.969928 1.928992 - 36 H 5.777735 5.556833 5.410469 4.731405 3.423990 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.543558 0.000000 - 13 O 5.716215 5.051413 0.000000 - 14 H 4.828097 4.296840 0.984702 0.000000 - 15 H 5.669375 4.810738 0.969389 1.557470 0.000000 - 16 O 3.558142 3.578810 2.795834 1.827244 3.276050 - 17 H 2.665075 2.717793 3.289069 2.338945 3.516069 - 18 H 3.580135 3.592804 3.247188 2.304847 3.763574 - 19 O 8.707198 9.661234 8.408396 7.937683 9.067993 - 20 H 8.062984 9.109792 8.306206 7.736722 8.959024 - 21 H 9.175871 10.083461 8.521850 8.086748 9.252962 - 22 O 7.518758 7.563860 5.086588 5.169667 5.178861 - 23 H 6.847812 6.945847 4.422695 4.403990 4.643713 - 24 H 8.196350 8.123737 5.049267 5.303603 5.156411 - 25 O 11.370340 12.135528 10.621380 10.420544 10.996871 - 26 H 11.151188 11.983967 10.500031 10.246888 10.948078 - 27 H 12.235552 13.030266 11.586976 11.388636 11.952858 - 28 O 9.661136 10.084120 8.051402 8.018001 8.283332 - 29 H 9.282780 9.800776 7.813909 7.702720 8.143843 - 30 H 9.073155 9.381246 7.233195 7.245158 7.409112 - 31 O 10.908314 11.895790 10.704147 10.326534 11.257544 - 32 H 10.069341 11.067196 9.931053 9.511610 10.512973 - 33 H 10.963864 12.029586 11.226114 10.794106 11.742055 - 34 O 3.474584 3.398194 4.677220 3.830085 5.021104 - 35 H 2.561626 2.512882 4.874781 3.986984 5.071229 - 36 H 3.892109 4.066999 5.550196 4.698750 5.952582 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.976996 0.000000 - 18 H 0.982043 1.517549 0.000000 - 19 O 6.955317 7.309227 7.419898 0.000000 - 20 H 6.567113 6.863016 6.964345 0.970851 0.000000 - 21 H 7.167012 7.629500 7.554804 0.971915 1.546019 - 22 O 5.511761 5.637521 6.469033 6.238611 6.525595 - 23 H 4.625475 4.824925 5.567569 5.695038 5.903802 - 24 H 5.906480 6.139497 6.831115 6.699376 7.068930 - 25 O 9.926014 10.079095 10.700032 4.729042 5.428304 - 26 H 9.644817 9.844008 10.359820 3.918575 4.645039 - 27 H 10.879827 11.017271 11.648860 5.469724 6.158298 - 28 O 7.938978 8.076824 8.838043 5.307782 5.894369 - 29 H 7.472705 7.662990 8.326602 4.331731 4.937863 - 30 H 7.297305 7.419728 8.225198 5.645324 6.149183 - 31 O 9.472248 9.712143 10.052062 2.857164 3.489904 - 32 H 8.592491 8.850851 9.137614 1.894391 2.509006 - 33 H 9.835308 9.992207 10.409538 3.377990 3.799143 - 34 O 2.814686 2.846655 1.922214 8.900317 8.318450 - 35 H 2.863033 2.556078 2.197546 9.011588 8.398880 - 36 H 3.537626 3.596486 2.617079 8.998778 8.353937 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.705399 0.000000 - 23 H 6.117685 0.981210 0.000000 - 24 H 7.059182 0.970750 1.545603 0.000000 - 25 O 5.300204 6.218491 6.414647 6.581900 0.000000 - 26 H 4.449101 6.436159 6.484956 6.816092 0.987909 - 27 H 6.008231 7.115532 7.354754 7.460689 0.970699 - 28 O 5.877754 3.194884 3.659249 3.494654 3.215848 - 29 H 4.898660 3.326935 3.527201 3.693662 2.926895 - 30 H 6.199114 2.260660 2.842960 2.580073 4.168440 - 31 O 3.305664 7.342706 7.150886 7.783066 2.833399 - 32 H 2.433093 6.909752 6.603501 7.381417 3.383039 - 33 H 3.942296 7.816038 7.642098 8.339575 3.103245 - 34 O 9.010441 8.314770 7.438877 8.699391 12.419798 - 35 H 9.223509 8.187433 7.358504 8.650480 12.327795 - 36 H 9.068114 9.025638 8.122379 9.434202 12.761667 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.561922 0.000000 - 28 O 3.688636 4.029496 0.000000 - 29 H 3.147182 3.852957 0.981124 0.000000 - 30 H 4.579001 4.998214 0.978312 1.538886 0.000000 - 31 O 1.868078 3.181925 5.116807 4.343186 5.866639 - 32 H 2.448921 3.920674 5.073240 4.196407 5.698208 - 33 H 2.279766 3.296149 5.562797 4.849856 6.318696 - 34 O 12.039184 13.351140 10.679666 10.156259 10.077204 - 35 H 11.992181 13.247966 10.559933 10.079394 9.944541 - 36 H 12.319258 13.675932 11.223267 10.640386 10.678902 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.983885 0.000000 - 33 H 0.976726 1.551810 0.000000 - 34 O 11.584092 10.641099 11.868646 0.000000 - 35 H 11.593503 10.669665 11.814657 0.978526 0.000000 - 36 H 11.722425 10.760616 11.979392 0.969052 1.561243 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.20D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.537756 -0.268193 0.401847 - 2 1 0 2.541429 0.705505 0.473400 - 3 1 0 1.645757 -0.558836 0.637244 - 4 8 0 -0.837427 -0.886857 0.676600 - 5 1 0 -0.745547 0.084477 0.656972 - 6 1 0 -1.795986 -1.049566 0.699544 - 7 8 0 -0.752698 2.222695 1.111320 - 8 1 0 -0.784543 2.685736 0.259753 - 9 1 0 -1.680188 2.116287 1.376635 - 10 8 0 -5.274951 0.411345 -2.379489 - 11 1 0 -4.904435 0.856440 -3.159715 - 12 1 0 -5.840463 -0.296307 -2.738290 - 13 8 0 -4.051313 -2.247821 1.563722 - 14 1 0 -4.067305 -1.436549 1.005851 - 15 1 0 -4.413358 -2.955085 1.008370 - 16 8 0 -3.715627 0.117601 0.111557 - 17 1 0 -3.921964 -0.002112 -0.835869 - 18 1 0 -4.409675 0.756445 0.384658 - 19 8 0 2.793358 2.529565 0.549725 - 20 1 0 2.152577 3.065129 0.054625 - 21 1 0 2.764064 2.867055 1.460692 - 22 8 0 0.620050 -3.274053 -0.167922 - 23 1 0 0.114537 -2.475588 0.096055 - 24 1 0 0.656350 -3.819266 0.634437 - 25 8 0 6.144760 -0.501258 -0.845285 - 26 1 0 5.907825 0.382534 -0.472810 - 27 1 0 7.083643 -0.443527 -1.084916 - 28 8 0 3.722310 -2.588749 -0.505003 - 29 1 0 3.532880 -1.667619 -0.225289 - 30 1 0 2.845717 -3.021985 -0.473620 - 31 8 0 5.519535 2.194547 -0.237109 - 32 1 0 4.565923 2.397885 -0.105555 - 33 1 0 5.731476 2.562339 -1.116770 - 34 8 0 -6.050679 1.686169 0.013676 - 35 1 0 -6.028545 1.442283 -0.933711 - 36 1 0 -6.190756 2.644386 0.049201 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5084040 0.1370395 0.1186698 - Leave Link 202 at Mon Mar 18 18:06:35 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 799.5463952363 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3488 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.19D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 223 - GePol: Fraction of low-weight points (<1% of avg) = 6.39% - GePol: Cavity surface area = 432.130 Ang**2 - GePol: Cavity volume = 379.649 Ang**3 - Leave Link 301 at Mon Mar 18 18:06:35 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.47D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:06:36 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:06:36 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999928 -0.011325 0.002435 -0.003228 Ang= -1.38 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.434918155245 - Leave Link 401 at Mon Mar 18 18:06:37 2024, MaxMem= 13421772800 cpu: 23.4 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 36498432. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 167. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2323 378. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 489. - Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 3113 3078. - E= -917.214881476347 - DIIS: error= 4.53D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.214881476347 IErMin= 1 ErrMin= 4.53D-03 - ErrMax= 4.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-03 BMatP= 7.08D-03 - IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.546 Goal= None Shift= 0.000 - GapD= 0.546 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.66D-04 MaxDP=2.15D-02 OVMax= 3.14D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.66D-04 CP: 9.99D-01 - E= -917.226112873249 Delta-E= -0.011231396902 Rises=F Damp=F - DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.226112873249 IErMin= 2 ErrMin= 3.16D-04 - ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-05 BMatP= 7.08D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 - Coeff-Com: -0.580D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.578D-01 0.106D+01 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=8.52D-05 MaxDP=3.36D-03 DE=-1.12D-02 OVMax= 4.78D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.87D-05 CP: 9.99D-01 1.11D+00 - E= -917.226174163361 Delta-E= -0.000061290112 Rises=F Damp=F - DIIS: error= 3.70D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.226174163361 IErMin= 2 ErrMin= 3.16D-04 - ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 8.56D-05 - IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 - Coeff-Com: -0.438D-01 0.619D+00 0.425D+00 - Coeff-En: 0.000D+00 0.234D+00 0.766D+00 - Coeff: -0.150D-01 0.365D+00 0.650D+00 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=3.76D-05 MaxDP=2.17D-03 DE=-6.13D-05 OVMax= 2.43D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.25D-05 CP: 9.99D-01 1.12D+00 7.31D-01 - E= -917.226217948583 Delta-E= -0.000043785222 Rises=F Damp=F - DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.226217948583 IErMin= 4 ErrMin= 2.47D-04 - ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-05 BMatP= 8.56D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 - Coeff-Com: -0.707D-02 0.495D-01 0.411D+00 0.547D+00 - Coeff-En: 0.000D+00 0.000D+00 0.351D+00 0.649D+00 - Coeff: -0.705D-02 0.494D-01 0.411D+00 0.547D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.57D-05 MaxDP=8.36D-04 DE=-4.38D-05 OVMax= 1.00D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.92D-06 CP: 9.99D-01 1.12D+00 8.77D-01 6.43D-01 - E= -917.226258344450 Delta-E= -0.000040395867 Rises=F Damp=F - DIIS: error= 6.93D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.226258344450 IErMin= 5 ErrMin= 6.93D-06 - ErrMax= 6.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 5.64D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.547D-03-0.165D-01 0.776D-01 0.130D+00 0.808D+00 - Coeff: 0.547D-03-0.165D-01 0.776D-01 0.130D+00 0.808D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.12D-06 MaxDP=5.11D-05 DE=-4.04D-05 OVMax= 5.76D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.25D-07 CP: 9.99D-01 1.12D+00 8.86D-01 6.56D-01 8.96D-01 - E= -917.226258366823 Delta-E= -0.000000022374 Rises=F Damp=F - DIIS: error= 7.22D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.226258366823 IErMin= 5 ErrMin= 6.93D-06 - ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 5.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.618D-03-0.118D-01 0.301D-01 0.563D-01 0.502D+00 0.423D+00 - Coeff: 0.618D-03-0.118D-01 0.301D-01 0.563D-01 0.502D+00 0.423D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=2.45D-05 DE=-2.24D-08 OVMax= 2.73D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.99D-07 CP: 9.99D-01 1.12D+00 8.86D-01 6.57D-01 9.13D-01 - CP: 5.64D-01 - E= -917.226258389577 Delta-E= -0.000000022754 Rises=F Damp=F - DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.226258389577 IErMin= 7 ErrMin= 3.49D-07 - ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-11 BMatP= 3.18D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.862D-04-0.141D-02 0.191D-02 0.434D-02 0.500D-01 0.654D-01 - Coeff-Com: 0.880D+00 - Coeff: 0.862D-04-0.141D-02 0.191D-02 0.434D-02 0.500D-01 0.654D-01 - Coeff: 0.880D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=4.21D-08 MaxDP=1.54D-06 DE=-2.28D-08 OVMax= 2.62D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.15D-08 CP: 9.99D-01 1.12D+00 8.87D-01 6.57D-01 9.18D-01 - CP: 5.90D-01 1.04D+00 - E= -917.226258389634 Delta-E= -0.000000000057 Rises=F Damp=F - DIIS: error= 2.47D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.226258389634 IErMin= 8 ErrMin= 2.47D-07 - ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 7.48D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-04-0.143D-03-0.572D-03-0.651D-03-0.240D-03 0.111D-01 - Coeff-Com: 0.445D+00 0.545D+00 - Coeff: 0.138D-04-0.143D-03-0.572D-03-0.651D-03-0.240D-03 0.111D-01 - Coeff: 0.445D+00 0.545D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.64D-08 MaxDP=8.62D-07 DE=-5.74D-11 OVMax= 9.52D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.19D-08 CP: 9.99D-01 1.12D+00 8.87D-01 6.57D-01 9.18D-01 - CP: 5.92D-01 1.07D+00 7.05D-01 - E= -917.226258389665 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 8.10D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.226258389665 IErMin= 9 ErrMin= 8.10D-08 - ErrMax= 8.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 3.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.703D-05 0.155D-03-0.624D-03-0.107D-02-0.840D-02-0.495D-02 - Coeff-Com: 0.869D-01 0.276D+00 0.652D+00 - Coeff: -0.703D-05 0.155D-03-0.624D-03-0.107D-02-0.840D-02-0.495D-02 - Coeff: 0.869D-01 0.276D+00 0.652D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=5.20D-09 MaxDP=1.97D-07 DE=-3.09D-11 OVMax= 2.29D-07 - - Error on total polarization charges = 0.01876 - SCF Done: E(RB3LYP) = -917.226258390 A.U. after 9 cycles - NFock= 9 Conv=0.52D-08 -V/T= 2.0095 - KE= 9.086239812967D+02 PE=-3.763083061813D+03 EE= 1.137686426890D+03 - Leave Link 502 at Mon Mar 18 18:06:51 2024, MaxMem= 13421772800 cpu: 362.8 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 268 - Leave Link 701 at Mon Mar 18 18:06:53 2024, MaxMem= 13421772800 cpu: 39.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:06:53 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:06:55 2024, MaxMem= 13421772800 cpu: 54.3 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.06744983D+00 6.00945226D+00-2.46621680D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000817184 0.000578545 -0.000056117 - 2 1 0.003082220 0.000665348 -0.001457028 - 3 1 -0.001107445 -0.003099456 -0.000667293 - 4 8 -0.002046821 0.003583517 0.001516235 - 5 1 0.001863777 -0.000951538 -0.001664037 - 6 1 0.001743110 -0.000848858 -0.000929721 - 7 8 -0.004971024 0.000573923 0.002835888 - 8 1 0.000676303 -0.001262673 0.000364732 - 9 1 0.001661880 -0.001062737 -0.000783727 - 10 8 -0.001229983 -0.001137748 0.002187714 - 11 1 0.000259838 0.000023827 -0.000336164 - 12 1 0.000754085 0.001605711 -0.001806056 - 13 8 0.000497269 0.000533422 0.000377313 - 14 1 -0.000488027 0.000077014 -0.000450159 - 15 1 -0.000126415 -0.000012962 0.000053313 - 16 8 0.000568830 -0.000012446 0.000627879 - 17 1 -0.000591591 0.000222750 0.000702926 - 18 1 0.000259492 -0.001052239 -0.000926390 - 19 8 0.001047468 0.001113230 0.000058309 - 20 1 0.000153358 -0.000012937 0.000044064 - 21 1 -0.000235638 -0.000101699 -0.000004085 - 22 8 0.000341508 0.001081125 -0.001935486 - 23 1 0.000413999 0.000718527 0.000610348 - 24 1 0.000135079 -0.000507485 0.000515535 - 25 8 0.002296198 0.000519783 -0.003016248 - 26 1 -0.001625481 0.002201403 0.005099482 - 27 1 0.000790396 -0.001206852 -0.001568719 - 28 8 -0.004796555 -0.005097702 0.001463433 - 29 1 -0.002105763 0.000571810 0.002087495 - 30 1 0.003319535 0.001545767 -0.001101905 - 31 8 0.006603882 -0.001549108 0.004791278 - 32 1 -0.002935083 0.002142989 -0.001725500 - 33 1 -0.003375690 -0.000441409 -0.004417824 - 34 8 -0.001144478 0.000225748 -0.001455244 - 35 1 0.000528884 0.000361475 0.001034999 - 36 1 0.000600067 0.000011934 -0.000069239 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006603882 RMS 0.001856902 - Leave Link 716 at Mon Mar 18 18:06:55 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010430647 RMS 0.001553299 - Search for a local minimum. - Step number 28 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15533D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 27 28 - DE= -1.92D-03 DEPred=-1.64D-03 R= 1.17D+00 - TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 5.0454D+00 3.9802D+00 - Trust test= 1.17D+00 RLast= 1.33D+00 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 - ITU= 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00014 0.00034 0.00037 0.00117 0.00301 - Eigenvalues --- 0.00334 0.00400 0.00424 0.00498 0.00586 - Eigenvalues --- 0.00646 0.00737 0.00792 0.00846 0.00879 - Eigenvalues --- 0.00937 0.00970 0.01076 0.01135 0.01267 - Eigenvalues --- 0.01302 0.01421 0.01461 0.01513 0.01604 - Eigenvalues --- 0.01719 0.01955 0.02271 0.02692 0.02932 - Eigenvalues --- 0.03010 0.03544 0.04115 0.04326 0.04882 - Eigenvalues --- 0.04945 0.05503 0.05752 0.05857 0.06007 - Eigenvalues --- 0.06216 0.06603 0.06796 0.07163 0.07293 - Eigenvalues --- 0.07392 0.08108 0.08882 0.09138 0.09466 - Eigenvalues --- 0.09643 0.10529 0.11161 0.11748 0.12067 - Eigenvalues --- 0.13011 0.13741 0.13983 0.14401 0.14713 - Eigenvalues --- 0.15150 0.15602 0.15734 0.15961 0.16039 - Eigenvalues --- 0.16135 0.16177 0.16341 0.16970 0.17564 - Eigenvalues --- 0.17808 0.18650 0.19064 0.20207 0.21741 - Eigenvalues --- 0.23887 0.40689 0.41049 0.42479 0.44048 - Eigenvalues --- 0.45891 0.48182 0.49737 0.50572 0.51664 - Eigenvalues --- 0.51782 0.52128 0.53102 0.53214 0.53330 - Eigenvalues --- 0.53349 0.53375 0.53424 0.53440 0.53581 - Eigenvalues --- 0.53764 0.54079 0.54905 0.60551 0.61174 - Eigenvalues --- 0.66983 1.20021 - RFO step: Lambda=-3.70371936D-03 EMin= 1.41133227D-04 - Quartic linear search produced a step of 0.51939. - Iteration 1 RMS(Cart)= 0.15233094 RMS(Int)= 0.03745637 - Iteration 2 RMS(Cart)= 0.01469605 RMS(Int)= 0.02246303 - Iteration 3 RMS(Cart)= 0.00367336 RMS(Int)= 0.01001231 - Iteration 4 RMS(Cart)= 0.00210540 RMS(Int)= 0.00568176 - Iteration 5 RMS(Cart)= 0.00150768 RMS(Int)= 0.00565088 - Iteration 6 RMS(Cart)= 0.00011690 RMS(Int)= 0.00565076 - Iteration 7 RMS(Cart)= 0.00000702 RMS(Int)= 0.00565075 - Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00565075 - ITry= 1 IFail=0 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84500 0.00494 -0.00232 0.00089 -0.00206 1.84294 - R2 1.82781 -0.00078 0.00129 -0.00117 0.00078 1.82859 - R3 3.45462 0.00239 -0.02783 -0.04466 -0.07248 3.38213 - R4 3.48268 0.00130 0.01716 -0.00294 0.01366 3.49635 - R5 4.73389 -0.00274 -0.00823 -0.04074 -0.03588 4.69801 - R6 4.74749 -0.00209 -0.02317 -0.06537 -0.09596 4.65152 - R7 1.84412 -0.00100 0.00030 0.00113 0.00200 1.84612 - R8 1.83784 -0.00016 0.00020 0.00055 0.00095 1.83878 - R9 3.66789 0.00013 -0.00036 -0.00769 -0.01424 3.65365 - R10 4.43974 -0.00342 0.00304 -0.02661 -0.02258 4.41716 - R11 4.39233 -0.00052 0.00210 -0.01645 -0.01519 4.37714 - R12 4.38849 -0.00034 -0.00228 -0.01762 -0.01871 4.36978 - R13 1.83273 0.00076 0.00008 -0.00107 -0.00061 1.83212 - R14 1.83406 0.00169 -0.00095 0.00331 0.00151 1.83557 - R15 6.80933 0.00137 0.05499 0.07052 0.12456 6.93389 - R16 5.60987 0.00074 0.05680 0.08539 0.14229 5.75217 - R17 1.83619 -0.00001 0.00018 0.00020 0.00038 1.83657 - R18 1.84121 -0.00194 0.00075 -0.00559 -0.00296 1.83825 - R19 3.95684 -0.00024 -0.01043 -0.03490 -0.04526 3.91158 - R20 3.64527 0.00079 0.01229 0.00928 0.02262 3.66788 - R21 4.74866 -0.00045 -0.01902 -0.04673 -0.06738 4.68128 - R22 1.86082 -0.00051 -0.00315 -0.00556 -0.00921 1.85160 - R23 1.83188 0.00012 0.00030 -0.00072 -0.00042 1.83146 - R24 4.35553 0.00020 0.04609 0.05735 0.10293 4.45846 - R25 1.84626 0.00023 0.00135 0.00056 0.00200 1.84826 - R26 1.85579 0.00039 -0.00242 -0.00094 -0.00259 1.85320 - R27 4.15276 -0.00087 0.00630 -0.01683 -0.01058 4.14218 - R28 1.83464 0.00067 -0.00030 -0.00148 -0.00229 1.83235 - R29 1.83665 0.00053 -0.00077 -0.00205 -0.00311 1.83354 - R30 3.57988 0.00038 0.02862 0.04189 0.07103 3.65092 - R31 4.59788 -0.00079 0.03470 0.02580 0.06019 4.65807 - R32 1.85422 -0.00082 0.00061 0.00288 0.00345 1.85767 - R33 1.83445 -0.00042 0.00003 -0.00304 -0.00301 1.83145 - R34 1.86688 -0.00489 0.00058 -0.01182 -0.01124 1.85563 - R35 1.83436 -0.00148 0.00176 -0.00743 -0.00567 1.82869 - R36 6.07707 0.00190 0.04718 0.05277 0.09993 6.17700 - R37 5.53103 0.00038 0.02253 0.00837 0.03088 5.56191 - R38 1.85406 -0.00043 -0.00067 -0.00118 -0.00168 1.85238 - R39 1.84874 -0.00272 0.00102 -0.00305 -0.00203 1.84671 - R40 1.85927 -0.00258 -0.00142 -0.00116 -0.00258 1.85669 - R41 1.84574 -0.00548 0.00048 -0.00872 -0.00824 1.83750 - R42 1.84915 0.00156 0.00141 -0.00129 0.00012 1.84927 - R43 1.83124 0.00058 0.00198 -0.00031 0.00167 1.83292 - A1 1.86013 0.00206 -0.00306 0.00031 -0.00641 1.85372 - A2 2.47598 0.00833 0.00935 0.04327 0.04194 2.51792 - A3 1.93421 -0.01043 -0.01264 -0.06128 -0.07843 1.85578 - A4 3.00457 0.00467 0.01591 0.03434 0.05082 3.05539 - A5 2.84841 -0.00015 -0.00154 -0.01658 -0.01155 2.83686 - A6 2.40226 -0.00054 -0.01577 -0.02234 -0.03941 2.36286 - A7 1.34490 0.00066 -0.00245 0.01116 0.01109 1.35599 - A8 3.10396 0.00093 0.00063 -0.00580 -0.00455 3.09941 - A9 1.83361 -0.00157 0.00197 -0.00543 -0.00647 1.82713 - A10 1.93213 0.00087 0.00575 0.00619 0.01698 1.94911 - A11 2.52730 -0.00192 -0.00746 -0.02101 -0.03383 2.49348 - A12 3.03302 0.00018 0.00518 0.00788 0.01450 3.04752 - A13 2.38136 -0.00016 -0.00813 -0.01426 -0.02348 2.35788 - A14 0.80831 0.00008 0.00738 0.01171 0.01911 0.82742 - A15 1.83485 -0.00032 0.00127 -0.00298 -0.00436 1.83049 - A16 1.42509 0.00027 0.00829 0.01604 0.02337 1.44846 - A17 3.01815 0.00005 -0.01117 -0.01536 -0.02463 2.99352 - A18 1.66012 -0.00039 -0.00939 -0.01893 -0.02713 1.63299 - A19 1.19276 -0.00058 -0.02869 -0.04280 -0.06972 1.12304 - A20 1.83208 0.00044 -0.00203 -0.00268 -0.00653 1.82555 - A21 2.02196 0.00001 0.00523 0.00474 0.00995 2.03191 - A22 2.10132 -0.00019 -0.00486 -0.00554 -0.01122 2.09009 - A23 2.09799 -0.00056 0.01992 0.02827 0.04656 2.14455 - A24 1.37498 -0.00008 0.01144 0.02064 0.03162 1.40659 - A25 1.84468 0.00013 -0.00253 -0.00159 -0.00413 1.84055 - A26 1.76803 -0.00013 -0.00940 -0.01641 -0.02292 1.74512 - A27 1.52200 0.00003 -0.00894 -0.01102 -0.01919 1.50281 - A28 2.79050 0.00018 0.02986 0.04870 0.07782 2.86831 - A29 1.93748 -0.00036 -0.01136 -0.02050 -0.03214 1.90534 - A30 2.56944 -0.00019 0.01273 0.01545 0.02794 2.59739 - A31 1.77228 0.00055 -0.00254 0.00350 0.00084 1.77312 - A32 2.54485 -0.00039 -0.00727 -0.02124 -0.02856 2.51629 - A33 0.86454 -0.00005 -0.00716 -0.01052 -0.01788 0.84667 - A34 2.17495 0.00012 0.01706 0.02459 0.04152 2.21647 - A35 2.16135 -0.00023 0.01472 0.02098 0.03537 2.19672 - A36 1.35681 0.00069 0.01235 0.02690 0.03668 1.39349 - A37 2.02044 0.00026 -0.00720 -0.00710 -0.01739 2.00305 - A38 1.95884 -0.00031 0.01825 0.02590 0.04538 2.00422 - A39 1.61560 0.00046 -0.03061 -0.04179 -0.07131 1.54429 - A40 1.02035 -0.00045 -0.00839 -0.01112 -0.01815 1.00220 - A41 1.42410 -0.00037 0.00325 0.00027 0.00264 1.42674 - A42 2.89117 0.00158 -0.01283 0.00297 -0.01154 2.87962 - A43 1.84060 -0.00011 -0.00037 0.00252 0.00226 1.84285 - A44 2.07090 0.00079 0.01350 0.02772 0.04168 2.11258 - A45 2.14990 0.00055 0.01017 0.01174 0.02017 2.17007 - A46 1.82755 0.00012 -0.00421 -0.00143 -0.00541 1.82214 - A47 1.94422 -0.00032 -0.01579 -0.03220 -0.00225 1.94197 - A48 1.84611 -0.00146 0.00123 -0.00799 -0.00727 1.83884 - A49 1.93923 0.00125 0.00160 0.01217 0.01292 1.95215 - A50 1.63345 0.00137 0.00539 0.01659 0.02231 1.65576 - A51 2.48704 0.00053 -0.00594 -0.00661 -0.01268 2.47436 - A52 2.79084 0.00024 -0.00816 -0.01130 -0.01987 2.77097 - A53 2.87937 -0.00325 -0.00397 -0.02031 -0.02493 2.85444 - A54 1.80659 -0.00152 0.00086 0.00075 0.00126 1.80785 - A55 1.82696 0.00466 -0.02190 -0.02177 -0.04393 1.78303 - A56 2.74298 -0.00574 0.00621 -0.00561 0.00027 2.74325 - A57 1.82649 0.00165 -0.01107 -0.00343 -0.01450 1.81198 - A58 2.88602 0.00138 0.01941 0.02979 0.04839 2.93441 - A59 2.57494 0.00080 0.02170 0.02569 0.04557 2.62051 - A60 1.86003 -0.00027 -0.00004 0.00167 0.00162 1.86165 - A61 1.56585 0.00016 -0.01528 -0.02226 -0.03707 1.52879 - A62 2.62133 0.00005 -0.00775 -0.01629 -0.02329 2.59804 - A63 1.73125 -0.00024 -0.00223 -0.00302 -0.00569 1.72555 - A64 2.62481 -0.00011 0.00447 0.00187 0.00703 2.63184 - A65 1.06285 -0.00010 0.00691 0.00550 0.01276 1.07561 - A66 3.76574 -0.00070 0.00773 0.00076 0.01051 3.77625 - A67 3.15809 0.00044 0.00777 0.01796 -0.02983 3.12826 - A68 2.81095 -0.00037 -0.02209 -0.06666 -0.08675 2.72420 - A69 3.18651 0.00118 0.02336 0.04796 0.06591 3.25242 - D1 3.09244 -0.00050 0.02408 0.01199 0.03957 3.13201 - D2 -0.25087 -0.00238 -0.05749 -0.13475 -0.19719 -0.44806 - D3 1.04104 0.00153 -0.00518 0.02847 0.02309 1.06413 - D4 2.64623 0.00121 -0.05132 -0.03848 -0.08544 2.56079 - D5 -1.96780 0.00081 0.04794 0.11383 0.15167 -1.81612 - D6 -0.36261 0.00049 0.00181 0.04688 0.04314 -0.31947 - D7 0.20776 -0.00128 0.06558 0.12736 0.19514 0.40290 - D8 -2.88124 0.00082 0.08002 0.13975 0.22021 -2.66102 - D9 -3.14074 -0.00225 -0.01790 -0.01836 -0.03671 3.10573 - D10 0.05345 -0.00015 -0.00347 -0.00597 -0.01163 0.04182 - D11 3.07239 -0.00044 -0.02464 -0.09339 -0.11768 2.95471 - D12 2.27592 -0.00023 -0.03024 -0.10770 -0.13726 2.13866 - D13 -1.89312 -0.00042 -0.02146 -0.08876 -0.11066 -2.00378 - D14 0.11722 -0.00154 -0.02361 -0.11204 -0.13877 -0.02154 - D15 -0.89404 -0.00030 -0.02484 0.01384 -0.01775 -0.91179 - D16 2.44189 -0.00042 -0.04183 0.00802 -0.03746 2.40443 - D17 0.44731 0.00081 0.01884 0.05329 0.07544 0.52275 - D18 -2.55861 -0.00060 -0.08163 -0.14589 -0.22533 -2.78394 - D19 0.57546 -0.00041 -0.08084 -0.14682 -0.22538 0.35008 - D20 1.35450 -0.00023 0.00579 -0.03789 -0.03392 1.32058 - D21 -2.94906 -0.00018 0.02388 -0.02305 -0.00037 -2.94942 - D22 -1.59093 -0.00041 -0.01137 -0.04354 -0.05369 -1.64462 - D23 0.38870 -0.00036 0.00672 -0.02871 -0.02013 0.36856 - D24 1.88131 -0.00003 0.01072 0.02312 0.03306 1.91437 - D25 -2.42225 0.00001 0.02881 0.03795 0.06662 -2.35563 - D26 -1.38982 0.00043 0.06437 0.10498 0.17695 -1.21287 - D27 -0.81023 0.00003 -0.60377 0.02651 -0.56807 -1.37830 - D28 2.80840 -0.00012 0.09360 0.10105 0.19201 3.00040 - D29 -0.97522 -0.00040 -0.00657 -0.02849 -0.03631 -1.01154 - D30 1.84544 -0.00024 0.01804 0.01303 0.03088 1.87632 - D31 -3.05261 -0.00027 -0.01754 -0.03320 -0.05223 -3.10484 - D32 -0.23194 -0.00011 0.00707 0.00832 0.01496 -0.21698 - D33 1.48670 -0.00037 -0.01549 -0.01841 -0.03411 1.45259 - D34 -1.53070 -0.00031 0.00721 0.00674 0.01329 -1.51740 - D35 -1.79283 -0.00013 -0.00665 -0.00593 -0.01175 -1.80458 - D36 1.47296 -0.00007 0.01606 0.01922 0.03566 1.50862 - D37 3.02642 -0.00002 -0.00615 -0.01209 -0.02088 3.00554 - D38 -0.07930 -0.00001 0.00183 -0.00196 -0.00037 -0.07967 - D39 1.85706 0.00051 0.00061 0.04325 0.05078 1.90784 - D40 -1.57691 0.00038 -0.04725 -0.00512 -0.04570 -1.62261 - D41 -1.99831 0.00002 0.01398 0.04250 0.05974 -1.93857 - D42 0.28699 0.00008 -0.00182 0.01454 0.01342 0.30041 - D43 2.27675 0.00041 -0.00102 0.02233 0.02231 2.29906 - D44 -1.15452 0.00036 -0.04266 -0.05350 -0.09567 -1.25019 - D45 1.42834 0.00017 0.06029 0.08914 0.15281 1.58115 - D46 -2.56954 0.00022 0.04448 0.06118 0.10648 -2.46306 - D47 -0.57979 0.00056 0.04529 0.06897 0.11537 -0.46441 - D48 2.27213 0.00050 0.00365 -0.00686 -0.00260 2.26953 - D49 0.35498 0.00016 -0.00239 0.01702 0.01543 0.37040 - D50 2.16076 -0.00025 -0.01659 -0.02209 -0.03891 2.12185 - D51 -1.89027 -0.00013 0.00592 0.00914 0.01543 -1.87484 - D52 0.09263 -0.00000 -0.01624 -0.02526 -0.04152 0.05111 - D53 -1.98392 0.00000 -0.00857 -0.01187 -0.01944 -2.00336 - D54 -2.14485 -0.00010 -0.00121 -0.00462 -0.00560 -2.15045 - D55 -0.00271 -0.00004 0.00375 0.00483 0.00887 0.00616 - D56 -0.16364 -0.00014 0.01112 0.01208 0.02271 -0.14093 - D57 -1.95967 0.00001 0.00716 0.01124 0.01818 -1.94149 - D58 2.34015 0.00005 0.02019 0.02840 0.04882 2.38896 - D59 0.54294 0.00017 -0.00930 -0.01122 -0.02061 0.52233 - D60 2.41896 -0.00025 -0.00365 -0.00347 -0.00758 2.41137 - D61 2.56614 0.00009 -0.02557 -0.03452 -0.06020 2.50594 - D62 -1.84103 -0.00033 -0.01992 -0.02677 -0.04718 -1.88820 - D63 3.07610 0.00010 0.02734 0.03826 0.06374 3.13985 - D64 -0.13400 0.00004 0.01573 0.02603 0.04188 -0.09212 - D65 -1.26604 0.00016 -0.01450 -0.01631 -0.03190 -1.29794 - D66 3.11314 -0.00013 -0.02509 -0.03178 -0.05828 3.05485 - D67 1.99385 0.00025 0.00743 0.00866 0.01521 2.00906 - D68 0.08984 -0.00004 -0.00316 -0.00681 -0.01118 0.07867 - D69 -1.11571 0.00022 -0.00640 -0.00684 -0.01373 -1.12945 - D70 -0.79896 -0.00002 -0.00589 -0.00604 -0.01344 -0.81240 - D71 1.93459 0.00016 -0.00322 -0.00507 -0.00870 1.92589 - D72 -0.05317 0.00010 -0.00319 -0.00208 -0.00484 -0.05801 - D73 0.26358 -0.00014 -0.00268 -0.00128 -0.00454 0.25904 - D74 2.99713 0.00004 -0.00001 -0.00031 0.00020 2.99733 - D75 0.85127 0.00022 0.01946 0.03338 0.05291 0.90418 - D76 -0.10954 -0.00010 0.00095 -0.00478 -0.00399 -0.11353 - D77 -1.32527 0.00052 0.00086 0.00258 0.00399 -1.32128 - D78 2.74821 0.00158 -0.01731 -0.00840 -0.02716 2.72105 - D79 -1.07150 0.00034 0.00238 -0.00831 -0.00924 -1.08073 - D80 -1.89108 -0.00017 0.05523 0.07889 0.13451 -1.75656 - D81 3.09369 -0.00060 0.02604 0.01743 0.04509 3.13879 - D82 1.72130 0.00067 0.05902 0.09014 0.14164 1.86294 - D83 0.73948 -0.00149 -0.00556 -0.02438 -0.02984 0.70963 - D84 -2.59363 0.00124 -0.03802 -0.04577 -0.08336 -2.67699 - D85 0.10059 -0.00261 0.04903 0.01482 0.06365 0.16424 - D86 2.97374 -0.00107 0.03456 -0.00991 0.02444 2.99818 - D87 0.11149 0.00045 -0.02226 -0.00764 -0.03182 0.07968 - D88 3.05623 -0.00013 -0.01890 -0.01879 -0.03988 3.01634 - D89 -2.63629 0.00130 -0.00002 0.00547 0.00764 -2.62865 - D90 2.44330 0.00030 -0.00110 -0.00368 -0.00364 2.43966 - D91 -3.10891 -0.00056 0.01073 0.00725 0.01662 -3.09229 - D92 2.25887 0.00018 0.00814 0.00525 0.01359 2.27246 - Item Value Threshold Converged? - Maximum Force 0.010431 0.000450 NO - RMS Force 0.001553 0.000300 NO - Maximum Displacement 0.560773 0.001800 NO - RMS Displacement 0.154499 0.001200 NO - Predicted change in Energy=-2.671945D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:06:55 2024, MaxMem= 13421772800 cpu: 4.9 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.034012 3.521805 -0.484355 - 2 1 0 -0.127963 3.590554 -0.838538 - 3 1 0 -1.315523 2.608834 -0.637911 - 4 8 0 -1.445533 0.126690 -0.586414 - 5 1 0 -0.517488 0.281187 -0.849552 - 6 1 0 -1.537143 -0.841727 -0.562179 - 7 8 0 1.416148 0.215500 -1.685017 - 8 1 0 2.061934 0.260437 -0.963283 - 9 1 0 1.321637 -0.732080 -1.876507 - 10 8 0 1.204664 -3.945291 1.897069 - 11 1 0 1.838956 -3.483483 2.470601 - 12 1 0 0.785926 -4.605259 2.476176 - 13 8 0 -2.785029 -3.171359 -0.920033 - 14 1 0 -1.828867 -3.134860 -0.709125 - 15 1 0 -3.208493 -3.549692 -0.134651 - 16 8 0 -0.072923 -2.621094 -0.369709 - 17 1 0 0.131424 -2.768040 0.575405 - 18 1 0 0.524900 -3.266374 -0.803225 - 19 8 0 1.589245 3.874135 -1.466207 - 20 1 0 2.264024 3.295434 -1.078936 - 21 1 0 1.691433 3.787079 -2.427144 - 22 8 0 -3.463039 1.452833 1.045065 - 23 1 0 -2.751872 0.996070 0.543097 - 24 1 0 -4.268352 1.278458 0.534835 - 25 8 0 -1.113665 6.922305 1.101629 - 26 1 0 -0.460507 6.863205 0.370782 - 27 1 0 -1.068775 7.837759 1.412062 - 28 8 0 -2.949920 4.226381 1.313131 - 29 1 0 -2.189105 4.212897 0.695200 - 30 1 0 -3.253225 3.297469 1.324015 - 31 8 0 1.194656 6.664266 -0.778764 - 32 1 0 1.428382 5.720629 -0.921105 - 33 1 0 1.744417 6.928006 -0.021337 - 34 8 0 1.723810 -4.777527 -0.751356 - 35 1 0 1.806802 -4.719082 0.221956 - 36 1 0 2.625614 -4.828086 -1.104870 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.975242 0.000000 - 3 H 0.967649 1.553810 0.000000 - 4 O 3.421487 3.714554 2.486080 0.000000 - 5 H 3.301783 3.332231 2.469736 0.976924 0.000000 - 6 H 4.393131 4.659107 3.458500 0.973042 1.543766 - 7 O 4.286785 3.806809 3.779749 3.066600 2.107430 - 8 H 4.522253 3.987591 4.126506 3.530191 2.582011 - 9 H 5.057935 4.675883 4.432882 3.171601 2.337461 - 10 O 8.151096 8.127016 7.465522 5.456396 5.326617 - 11 H 8.127715 8.053643 7.531926 5.759041 5.545176 - 12 H 8.838896 8.887850 8.133681 6.062195 6.052826 - 13 O 6.932123 7.265681 5.970735 3.575288 4.131197 - 14 H 6.707720 6.938373 5.767028 3.286291 3.661804 - 15 H 7.406533 7.808216 6.462511 4.102183 4.735845 - 16 O 6.218685 6.229559 5.382205 3.079178 2.975083 - 17 H 6.484095 6.519067 5.698822 3.495151 3.427736 - 18 H 6.972178 6.888029 6.158942 3.929695 3.697825 - 19 O 2.823057 1.850187 3.274865 4.901761 4.210447 - 20 H 3.358840 2.422083 3.671386 4.903502 4.107933 - 21 H 3.357506 2.423322 3.692073 5.160164 4.433893 - 22 O 3.538353 4.386405 2.963203 2.913883 3.693049 - 23 H 3.222737 3.940198 2.461480 1.933427 2.728187 - 24 H 4.065994 4.937080 3.444478 3.248395 4.120687 - 25 O 3.753011 3.979500 4.655403 7.009993 6.947445 - 26 H 3.496444 3.504751 4.455130 6.875109 6.694432 - 27 H 4.714347 4.897865 5.621826 7.974738 7.906997 - 28 O 2.719943 3.605191 3.015672 4.762239 5.114537 - 29 H 1.789747 2.643476 2.261271 4.346552 4.543006 - 30 H 2.871487 3.811798 2.842193 4.119628 4.615909 - 31 O 3.863767 3.346730 4.771516 7.053191 6.609096 - 32 H 3.330009 2.639365 4.158423 6.297901 5.777461 - 33 H 4.419984 3.913082 5.329038 7.533458 7.069820 - 34 O 8.749616 8.570965 7.988038 5.841514 5.533863 - 35 H 8.745359 8.597558 8.011656 5.891744 5.617218 - 36 H 9.137756 8.861525 8.429614 6.433727 6.004077 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.331729 0.000000 - 8 H 3.785367 0.969515 0.000000 - 9 H 3.148349 0.971343 1.538541 0.000000 - 10 O 4.816380 5.494383 5.157972 4.957649 0.000000 - 11 H 5.251159 5.579462 5.085098 5.170608 0.971870 - 12 H 5.365857 6.399408 6.093692 5.851013 0.972762 - 13 O 2.666921 5.450312 5.939036 4.871307 4.944966 - 14 H 2.316281 4.765228 5.170200 4.130594 4.080607 - 15 H 3.210805 6.161786 6.555999 5.612048 4.874458 - 16 O 2.312387 3.463182 3.634993 2.789913 2.919590 - 17 H 2.790860 3.957466 3.907187 3.402002 2.069917 - 18 H 3.192028 3.700720 3.850519 2.865200 2.866112 - 19 O 5.729828 3.669258 3.679019 4.632189 8.520736 - 20 H 5.641986 3.251496 3.043916 4.212491 7.899807 - 21 H 5.943706 3.658239 3.836321 4.567576 8.872728 - 22 O 3.399605 5.726326 5.998384 6.016856 7.187010 - 23 H 2.464690 4.790216 5.097359 5.043259 6.473366 - 24 H 3.627413 6.194445 6.584318 6.411303 7.687466 - 25 O 7.951589 7.690681 7.663470 8.566772 11.140557 - 26 H 7.835530 7.206949 7.192981 8.118786 11.042007 - 27 H 8.913499 8.594509 8.535772 9.485299 12.010163 - 28 O 5.585557 6.643690 6.784501 7.280544 9.185737 - 29 H 5.249311 5.885784 6.036872 6.587243 8.917296 - 30 H 4.861647 6.352626 6.534999 6.885490 8.524009 - 31 O 7.990592 6.515899 6.464924 7.478442 10.941795 - 32 H 7.210248 5.557891 5.496986 6.523928 10.070857 - 33 H 8.451621 6.923390 6.741257 7.892865 11.054420 - 34 O 5.114697 5.088880 5.053744 4.218217 2.824231 - 35 H 5.179838 5.304645 5.124988 4.531569 1.940960 - 36 H 5.789138 5.218921 5.121607 4.367270 3.436577 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.538599 0.000000 - 13 O 5.742391 5.132448 0.000000 - 14 H 4.866736 4.375540 0.979827 0.000000 - 15 H 5.680534 4.887333 0.969166 1.550960 0.000000 - 16 O 3.530773 3.574016 2.821554 1.860778 3.278620 - 17 H 2.649394 2.723357 3.302227 2.372196 3.502886 - 18 H 3.534377 3.551791 3.313352 2.359315 3.803352 - 19 O 8.348374 9.385512 8.310931 7.834710 8.938934 - 20 H 7.663786 8.788888 8.205949 7.631330 8.814526 - 21 H 8.767596 9.761856 8.410111 7.953448 9.115537 - 22 O 7.383124 7.536728 5.069957 5.176353 5.146045 - 23 H 6.697564 6.901283 4.416936 4.414135 4.618636 - 24 H 7.982636 7.995790 4.910984 5.193833 4.988240 - 25 O 10.902865 11.763612 10.428933 10.243872 10.750786 - 26 H 10.805124 11.726549 10.380852 10.148887 10.781248 - 27 H 11.736521 12.625409 11.383536 11.201587 11.689515 - 28 O 9.149594 9.659560 7.729216 7.715838 7.913927 - 29 H 8.866317 9.475366 7.582304 7.489421 7.873092 - 30 H 8.557235 8.949599 6.862995 6.894731 7.000951 - 31 O 10.674750 11.737287 10.611191 10.255214 11.141254 - 32 H 9.817735 10.889364 9.839730 9.437918 10.395094 - 33 H 10.705970 11.839446 11.104986 10.700592 11.589923 - 34 O 3.474020 3.365451 4.789349 3.914288 5.120110 - 35 H 2.565959 2.477226 4.978403 4.073666 5.162153 - 36 H 3.900100 4.032120 5.661622 4.781843 6.050820 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978055 0.000000 - 18 H 0.980671 1.517821 0.000000 - 19 O 6.793608 7.100135 7.249776 0.000000 - 20 H 6.400753 6.637059 6.793961 0.969638 0.000000 - 21 H 6.957778 7.376891 7.331379 0.970268 1.545069 - 22 O 5.485559 5.563859 6.449090 6.139607 6.380111 - 23 H 4.592805 4.741621 5.542405 5.582639 5.751284 - 24 H 5.798821 5.977777 6.739523 6.712164 7.024555 - 25 O 9.712077 9.784168 10.493929 4.815687 5.414594 - 26 H 9.521054 9.651587 10.244886 4.063318 4.717386 - 27 H 10.656174 10.706234 11.434556 5.573134 6.159978 - 28 O 7.615575 7.678597 8.526120 5.334119 5.811528 - 29 H 7.232958 7.357492 8.096332 4.366047 4.880537 - 30 H 6.929099 6.986177 7.866602 5.618488 6.017825 - 31 O 9.380405 9.588151 9.953230 2.900536 3.547207 - 32 H 8.493662 8.716602 9.033073 1.931981 2.569976 - 33 H 9.726736 9.847394 10.296794 3.381990 3.818911 - 34 O 2.832686 2.886871 1.929678 8.682187 8.097644 - 35 H 2.878365 2.595839 2.191946 8.760172 8.132272 - 36 H 3.562777 3.645284 2.634945 8.771162 8.131606 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.638789 0.000000 - 23 H 6.029512 0.983038 0.000000 - 24 H 7.112350 0.969159 1.542570 0.000000 - 25 O 5.490942 5.952972 6.173810 6.490479 0.000000 - 26 H 4.682070 6.224305 6.301056 6.761360 0.981960 - 27 H 6.226256 6.828943 7.099058 7.350595 0.967699 - 28 O 5.977023 2.833323 3.326723 3.321786 3.268726 - 29 H 4.998892 3.059945 3.269222 3.599988 2.943238 - 30 H 6.225798 1.877369 2.481456 2.393678 4.215046 - 31 O 3.352931 7.223539 7.032129 7.783118 2.988445 - 32 H 2.464947 6.782766 6.476099 7.369221 3.463738 - 33 H 3.956783 7.631011 7.464788 8.269227 3.070785 - 34 O 8.727072 8.303489 7.419014 8.615987 12.180758 - 35 H 8.909872 8.157283 7.317623 8.542591 12.034319 - 36 H 8.765967 9.007989 8.096539 9.354425 12.526873 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.550488 0.000000 - 28 O 3.746737 4.073149 0.000000 - 29 H 3.180790 3.861173 0.980236 0.000000 - 30 H 4.628434 5.039227 0.977236 1.538106 0.000000 - 31 O 2.024993 3.361536 5.243741 4.430758 5.961598 - 32 H 2.557803 4.020162 5.137521 4.239329 5.729722 - 33 H 2.240457 3.285778 5.578206 4.832995 6.321962 - 34 O 11.896935 13.100548 10.352595 9.911162 9.709975 - 35 H 11.803059 12.936752 10.190112 9.796503 9.543767 - 36 H 12.181460 13.431571 10.904893 10.400055 10.319151 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.982517 0.000000 - 33 H 0.972364 1.538577 0.000000 - 34 O 11.454055 10.503683 11.728293 0.000000 - 35 H 11.443635 10.508918 11.649796 0.978590 0.000000 - 36 H 11.585687 10.618028 11.838761 0.969937 1.562947 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.25D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.569142 -0.245424 0.497142 - 2 1 0 2.552563 0.728612 0.542709 - 3 1 0 1.682132 -0.542565 0.744656 - 4 8 0 -0.777912 -0.900497 0.770416 - 5 1 0 -0.709599 0.072809 0.721545 - 6 1 0 -1.734052 -1.080049 0.789588 - 7 8 0 -0.957781 2.158203 0.897041 - 8 1 0 -0.958484 2.541298 0.006426 - 9 1 0 -1.896269 2.046573 1.121286 - 10 8 0 -5.027690 0.449045 -2.374482 - 11 1 0 -4.614480 0.905325 -3.126545 - 12 1 0 -5.639257 -0.189024 -2.780829 - 13 8 0 -3.950423 -2.348810 1.557971 - 14 1 0 -3.994729 -1.510609 1.052485 - 15 1 0 -4.277851 -3.032319 0.953909 - 16 8 0 -3.631882 0.083372 0.163630 - 17 1 0 -3.781475 -0.038270 -0.795232 - 18 1 0 -4.333822 0.728917 0.392252 - 19 8 0 2.674493 2.574276 0.585709 - 20 1 0 2.044884 3.036453 0.011093 - 21 1 0 2.563858 2.969595 1.464859 - 22 8 0 0.745457 -3.207867 -0.149425 - 23 1 0 0.220268 -2.416909 0.105380 - 24 1 0 0.634534 -3.820383 0.593401 - 25 8 0 5.987773 -0.526779 -1.025648 - 26 1 0 5.860194 0.317515 -0.540740 - 27 1 0 6.900472 -0.502752 -1.346343 - 28 8 0 3.467083 -2.564679 -0.604152 - 29 1 0 3.377244 -1.650797 -0.261208 - 30 1 0 2.568667 -2.936252 -0.505296 - 31 8 0 5.498851 2.228586 0.023029 - 32 1 0 4.536238 2.411360 0.095897 - 33 1 0 5.725063 2.528971 -0.873681 - 34 8 0 -5.943402 1.710484 -0.019376 - 35 1 0 -5.877329 1.483437 -0.968967 - 36 1 0 -6.078432 2.669782 0.028502 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5058831 0.1434179 0.1234561 - Leave Link 202 at Mon Mar 18 18:06:55 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 808.4266176124 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3439 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.93D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 221 - GePol: Fraction of low-weight points (<1% of avg) = 6.43% - GePol: Cavity surface area = 426.178 Ang**2 - GePol: Cavity volume = 376.561 Ang**3 - Leave Link 301 at Mon Mar 18 18:06:55 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.42D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:06:56 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:06:56 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999983 -0.005073 0.002225 -0.001906 Ang= -0.67 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.435334091030 - Leave Link 401 at Mon Mar 18 18:06:57 2024, MaxMem= 13421772800 cpu: 23.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35480163. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2016. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2953 474. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2016. - Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 3065 3037. - E= -917.207580787957 - DIIS: error= 6.12D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.207580787957 IErMin= 1 ErrMin= 6.12D-03 - ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 - IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.524 Goal= None Shift= 0.000 - GapD= 0.524 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.52D-04 MaxDP=2.62D-02 OVMax= 3.06D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.51D-04 CP: 9.99D-01 - E= -917.227406476393 Delta-E= -0.019825688436 Rises=F Damp=F - DIIS: error= 4.47D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.227406476393 IErMin= 2 ErrMin= 4.47D-04 - ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.27D-02 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 - Coeff-Com: -0.493D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.491D-01 0.105D+01 - Gap= 0.259 Goal= None Shift= 0.000 - RMSDP=1.11D-04 MaxDP=4.52D-03 DE=-1.98D-02 OVMax= 4.32D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.45D-05 CP: 9.99D-01 1.09D+00 - E= -917.227485850044 Delta-E= -0.000079373650 Rises=F Damp=F - DIIS: error= 6.81D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.227485850044 IErMin= 2 ErrMin= 4.47D-04 - ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 1.74D-04 - IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 - Coeff-Com: -0.403D-01 0.609D+00 0.432D+00 - Coeff-En: 0.000D+00 0.348D+00 0.652D+00 - Coeff: -0.112D-01 0.420D+00 0.591D+00 - Gap= 0.257 Goal= None Shift= 0.000 - RMSDP=5.07D-05 MaxDP=3.88D-03 DE=-7.94D-05 OVMax= 4.38D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.20D-05 CP: 9.99D-01 1.09D+00 7.06D-01 - E= -917.227611573427 Delta-E= -0.000125723383 Rises=F Damp=F - DIIS: error= 3.47D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.227611573427 IErMin= 4 ErrMin= 3.47D-04 - ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-05 BMatP= 1.74D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 - Coeff-Com: -0.103D-01 0.974D-01 0.365D+00 0.548D+00 - Coeff-En: 0.000D+00 0.000D+00 0.265D+00 0.735D+00 - Coeff: -0.103D-01 0.971D-01 0.364D+00 0.549D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=1.87D-05 MaxDP=1.48D-03 DE=-1.26D-04 OVMax= 1.67D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.15D-06 CP: 9.99D-01 1.10D+00 8.37D-01 6.93D-01 - E= -917.227667636281 Delta-E= -0.000056062854 Rises=F Damp=F - DIIS: error= 1.74D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.227667636281 IErMin= 5 ErrMin= 1.74D-05 - ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 7.83D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.815D-03-0.197D-02 0.795D-01 0.152D+00 0.771D+00 - Coeff: -0.815D-03-0.197D-02 0.795D-01 0.152D+00 0.771D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=2.00D-06 MaxDP=9.92D-05 DE=-5.61D-05 OVMax= 1.24D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.53D-06 CP: 9.99D-01 1.10D+00 8.46D-01 7.11D-01 8.90D-01 - E= -917.227667699997 Delta-E= -0.000000063717 Rises=F Damp=F - DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.227667699997 IErMin= 6 ErrMin= 1.57D-05 - ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.97D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.501D-03-0.104D-01 0.119D-01 0.374D-01 0.486D+00 0.474D+00 - Coeff: 0.501D-03-0.104D-01 0.119D-01 0.374D-01 0.486D+00 0.474D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=8.04D-07 MaxDP=4.82D-05 DE=-6.37D-08 OVMax= 5.47D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.08D-07 CP: 9.99D-01 1.10D+00 8.48D-01 7.14D-01 9.29D-01 - CP: 5.65D-01 - E= -917.227667796924 Delta-E= -0.000000096927 Rises=F Damp=F - DIIS: error= 5.47D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.227667796924 IErMin= 7 ErrMin= 5.47D-07 - ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-03-0.241D-02 0.857D-03 0.499D-02 0.919D-01 0.997D-01 - Coeff-Com: 0.805D+00 - Coeff: 0.136D-03-0.241D-02 0.857D-03 0.499D-02 0.919D-01 0.997D-01 - Coeff: 0.805D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=7.39D-08 MaxDP=4.18D-06 DE=-9.69D-08 OVMax= 4.32D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.34D-08 CP: 9.99D-01 1.10D+00 8.48D-01 7.14D-01 9.33D-01 - CP: 5.79D-01 1.00D+00 - E= -917.227667797055 Delta-E= -0.000000000131 Rises=F Damp=F - DIIS: error= 3.83D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.227667797055 IErMin= 8 ErrMin= 3.83D-07 - ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 2.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.445D-04-0.705D-03-0.255D-03 0.469D-03 0.204D-01 0.245D-01 - Coeff-Com: 0.441D+00 0.514D+00 - Coeff: 0.445D-04-0.705D-03-0.255D-03 0.469D-03 0.204D-01 0.245D-01 - Coeff: 0.441D+00 0.514D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=3.16D-08 MaxDP=2.50D-06 DE=-1.31D-10 OVMax= 2.52D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.12D-08 CP: 9.99D-01 1.10D+00 8.48D-01 7.14D-01 9.34D-01 - CP: 5.80D-01 1.04D+00 6.79D-01 - E= -917.227667797171 Delta-E= -0.000000000115 Rises=F Damp=F - DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.227667797171 IErMin= 9 ErrMin= 1.03D-07 - ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-12 BMatP= 1.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.435D-05 0.112D-03-0.250D-03-0.645D-03-0.704D-02-0.687D-02 - Coeff-Com: 0.510D-01 0.211D+00 0.753D+00 - Coeff: -0.435D-05 0.112D-03-0.250D-03-0.645D-03-0.704D-02-0.687D-02 - Coeff: 0.510D-01 0.211D+00 0.753D+00 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=8.44D-09 MaxDP=4.57D-07 DE=-1.15D-10 OVMax= 4.73D-07 - - Error on total polarization charges = 0.01840 - SCF Done: E(RB3LYP) = -917.227667797 A.U. after 9 cycles - NFock= 9 Conv=0.84D-08 -V/T= 2.0094 - KE= 9.086849068630D+02 PE=-3.780803244218D+03 EE= 1.146464051946D+03 - Leave Link 502 at Mon Mar 18 18:07:11 2024, MaxMem= 13421772800 cpu: 362.4 elap: 14.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:07:13 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:07:13 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:07:15 2024, MaxMem= 13421772800 cpu: 56.3 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.12751602D+00 5.81733226D+00-2.66503873D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000603989 -0.000550141 -0.001720644 - 2 1 0.004266147 0.000614551 -0.001912823 - 3 1 -0.000924882 -0.002832199 -0.001286373 - 4 8 -0.002213293 0.003929010 0.001584199 - 5 1 0.002842213 -0.001918084 -0.001026629 - 6 1 0.001123287 -0.000357027 -0.000764250 - 7 8 -0.004471353 0.000956663 0.000912925 - 8 1 0.000582017 -0.000765589 0.000956926 - 9 1 0.000389014 -0.000764151 0.000498102 - 10 8 0.000441594 -0.001021116 0.002342308 - 11 1 0.000325999 0.000367476 -0.000708736 - 12 1 -0.000823487 0.000688019 -0.001015957 - 13 8 -0.001964310 0.000491399 -0.000528030 - 14 1 0.003085232 0.000468305 0.000639404 - 15 1 -0.000422845 -0.000154661 0.000161713 - 16 8 0.000216362 0.000443524 0.001310712 - 17 1 -0.000657691 0.000172436 -0.000491422 - 18 1 0.000524467 -0.002301933 -0.001663698 - 19 8 -0.000457605 0.002598691 0.001270592 - 20 1 0.001192787 -0.000402544 0.000426897 - 21 1 -0.000258359 -0.000414493 -0.001358705 - 22 8 0.001551923 -0.004535349 -0.001560941 - 23 1 0.000230830 0.000422994 0.000794897 - 24 1 -0.001690381 0.000157843 -0.000179758 - 25 8 0.003097670 -0.000456966 -0.003475308 - 26 1 -0.000862678 -0.000499894 0.001203900 - 27 1 0.000154335 0.002015760 -0.000087271 - 28 8 -0.003653308 0.001961386 0.003137057 - 29 1 -0.002118192 0.001509666 0.002933235 - 30 1 0.001758559 -0.001239531 -0.001258979 - 31 8 0.001528323 -0.002823450 0.005808056 - 32 1 -0.002721380 0.001399369 -0.002347164 - 33 1 0.000833358 0.001625054 -0.002195890 - 34 8 -0.000841487 0.000267832 -0.001424589 - 35 1 0.000721073 0.000829057 0.000671155 - 36 1 -0.000179951 0.000118093 0.000355087 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005808056 RMS 0.001733057 - Leave Link 716 at Mon Mar 18 18:07:15 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012344299 RMS 0.001780123 - Search for a local minimum. - Step number 29 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17801D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 28 29 - DE= -1.41D-03 DEPred=-2.67D-03 R= 5.27D-01 - TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 5.0454D+00 3.0855D+00 - Trust test= 5.27D-01 RLast= 1.03D+00 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 - ITU= 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00035 0.00056 0.00079 0.00282 0.00326 - Eigenvalues --- 0.00339 0.00403 0.00475 0.00538 0.00594 - Eigenvalues --- 0.00654 0.00702 0.00735 0.00817 0.00845 - Eigenvalues --- 0.00939 0.01002 0.01049 0.01122 0.01236 - Eigenvalues --- 0.01298 0.01330 0.01423 0.01467 0.01522 - Eigenvalues --- 0.01777 0.01804 0.02023 0.02333 0.02681 - Eigenvalues --- 0.02917 0.03404 0.04046 0.04220 0.04841 - Eigenvalues --- 0.05006 0.05396 0.05752 0.05967 0.06096 - Eigenvalues --- 0.06283 0.06567 0.06647 0.07097 0.07244 - Eigenvalues --- 0.07364 0.08026 0.08905 0.09063 0.09376 - Eigenvalues --- 0.09694 0.10247 0.10926 0.11940 0.12369 - Eigenvalues --- 0.12842 0.13465 0.13661 0.14540 0.14640 - Eigenvalues --- 0.15043 0.15403 0.15766 0.15889 0.16002 - Eigenvalues --- 0.16023 0.16156 0.16337 0.16884 0.17300 - Eigenvalues --- 0.17691 0.18331 0.19057 0.20781 0.21583 - Eigenvalues --- 0.23920 0.40929 0.41232 0.42474 0.43933 - Eigenvalues --- 0.45942 0.49020 0.49650 0.50764 0.51748 - Eigenvalues --- 0.51886 0.52328 0.53041 0.53198 0.53345 - Eigenvalues --- 0.53366 0.53370 0.53441 0.53476 0.53635 - Eigenvalues --- 0.53747 0.54413 0.54721 0.60619 0.61184 - Eigenvalues --- 0.66938 1.24235 - RFO step: Lambda=-2.65572552D-03 EMin= 3.49185302D-04 - Quartic linear search produced a step of -0.24446. - Iteration 1 RMS(Cart)= 0.07318325 RMS(Int)= 0.00418257 - Iteration 2 RMS(Cart)= 0.00269685 RMS(Int)= 0.00046837 - Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00046775 - Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046775 - ITry= 1 IFail=0 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84294 0.00327 0.00050 0.00638 0.00703 1.84997 - R2 1.82859 0.00450 -0.00019 0.00213 0.00160 1.83019 - R3 3.38213 0.00394 0.01772 0.03845 0.05617 3.43830 - R4 3.49635 -0.00131 -0.00334 0.00780 0.00457 3.50091 - R5 4.69801 -0.00151 0.00877 0.00722 0.01557 4.71358 - R6 4.65152 0.00385 0.02346 0.02283 0.04645 4.69797 - R7 1.84612 -0.00023 -0.00049 -0.00034 -0.00093 1.84519 - R8 1.83878 -0.00018 -0.00023 -0.00247 -0.00271 1.83608 - R9 3.65365 -0.00367 0.00348 0.00421 0.00754 3.66119 - R10 4.41716 -0.00310 0.00552 -0.01877 -0.01358 4.40358 - R11 4.37714 -0.00041 0.00371 0.01327 0.01721 4.39434 - R12 4.36978 0.00017 0.00457 0.01832 0.02265 4.39243 - R13 1.83212 0.00104 0.00015 0.00016 0.00026 1.83238 - R14 1.83557 0.00128 -0.00037 0.00256 0.00258 1.83815 - R15 6.93389 0.00072 -0.03045 0.06649 0.03637 6.97026 - R16 5.75217 0.00052 -0.03478 0.05574 0.02100 5.77317 - R17 1.83657 -0.00003 -0.00009 -0.00049 -0.00058 1.83599 - R18 1.83825 -0.00074 0.00072 -0.00482 -0.00432 1.83394 - R19 3.91158 0.00029 0.01106 0.00986 0.02097 3.93254 - R20 3.66788 0.00035 -0.00553 0.02104 0.01544 3.68333 - R21 4.68128 0.00015 0.01647 0.03117 0.04782 4.72910 - R22 1.85160 0.00240 0.00225 -0.00268 -0.00045 1.85115 - R23 1.83146 0.00037 0.00010 0.00041 0.00051 1.83197 - R24 4.45846 -0.00049 -0.02516 0.03198 0.00692 4.46538 - R25 1.84826 -0.00040 -0.00049 -0.00341 -0.00390 1.84435 - R26 1.85320 0.00113 0.00063 0.00242 0.00278 1.85598 - R27 4.14218 -0.00123 0.00259 -0.00570 -0.00317 4.13901 - R28 1.83235 0.00147 0.00056 0.00122 0.00193 1.83428 - R29 1.83354 0.00041 0.00076 0.00033 0.00090 1.83445 - R30 3.65092 -0.00051 -0.01736 0.02755 0.01013 3.66105 - R31 4.65807 0.00123 -0.01471 0.03805 0.02345 4.68153 - R32 1.85767 -0.00282 -0.00084 -0.00320 -0.00405 1.85362 - R33 1.83145 0.00147 0.00073 0.00076 0.00149 1.83294 - R34 1.85563 -0.00144 0.00275 -0.00919 -0.00644 1.84920 - R35 1.82869 0.00189 0.00139 -0.00245 -0.00107 1.82762 - R36 6.17700 0.00348 -0.02443 0.06188 0.03684 6.21384 - R37 5.56191 -0.00165 -0.00755 0.03482 0.02783 5.58974 - R38 1.85238 0.00060 0.00041 -0.00270 -0.00192 1.85046 - R39 1.84671 0.00062 0.00050 -0.00244 -0.00194 1.84477 - R40 1.85669 -0.00119 0.00063 -0.00350 -0.00286 1.85382 - R41 1.83750 -0.00079 0.00201 -0.00314 -0.00113 1.83637 - R42 1.84927 0.00113 -0.00003 -0.00137 -0.00140 1.84787 - R43 1.83292 -0.00030 -0.00041 -0.00117 -0.00158 1.83134 - A1 1.85372 -0.00343 0.00157 -0.00887 -0.00695 1.84677 - A2 2.51792 -0.00887 -0.01025 -0.00040 -0.00856 2.50936 - A3 1.85578 0.01234 0.01917 0.00246 0.02257 1.87835 - A4 3.05539 -0.00325 -0.01242 0.00886 -0.00366 3.05173 - A5 2.83686 -0.00041 0.00282 0.00521 0.00764 2.84450 - A6 2.36286 0.00161 0.00963 0.00317 0.01296 2.37581 - A7 1.35599 0.00048 -0.00271 -0.00137 -0.00468 1.35131 - A8 3.09941 0.00114 0.00111 0.01397 0.01537 3.11478 - A9 1.82713 -0.00160 0.00158 -0.01218 -0.01035 1.81678 - A10 1.94911 -0.00095 -0.00415 0.00619 0.00242 1.95154 - A11 2.49348 -0.00208 0.00827 -0.02370 -0.01396 2.47952 - A12 3.04752 0.00000 -0.00354 0.00958 0.00591 3.05343 - A13 2.35788 0.00025 0.00574 -0.01042 -0.00446 2.35341 - A14 0.82742 -0.00027 -0.00467 0.00480 0.00014 0.82756 - A15 1.83049 -0.00056 0.00107 -0.00919 -0.00742 1.82307 - A16 1.44846 0.00007 -0.00571 0.00436 -0.00115 1.44731 - A17 2.99352 0.00052 0.00602 0.00189 0.00733 3.00085 - A18 1.63299 0.00003 0.00663 -0.00709 -0.00072 1.63227 - A19 1.12304 -0.00110 0.01704 -0.02405 -0.00691 1.11614 - A20 1.82555 0.00100 0.00160 0.00251 0.00447 1.83002 - A21 2.03191 0.00001 -0.00243 0.00162 -0.00102 2.03089 - A22 2.09009 -0.00018 0.00274 -0.01482 -0.01195 2.07814 - A23 2.14455 -0.00119 -0.01138 0.00287 -0.00823 2.13632 - A24 1.40659 -0.00026 -0.00773 -0.00624 -0.01390 1.39269 - A25 1.84055 0.00055 0.00101 0.00078 0.00179 1.84234 - A26 1.74512 -0.00043 0.00560 -0.00687 -0.00176 1.74335 - A27 1.50281 0.00056 0.00469 -0.00156 0.00293 1.50574 - A28 2.86831 -0.00022 -0.01902 0.01487 -0.00400 2.86432 - A29 1.90534 -0.00019 0.00786 -0.00996 -0.00199 1.90335 - A30 2.59739 -0.00004 -0.00683 0.00817 0.00134 2.59873 - A31 1.77312 0.00023 -0.00020 0.00168 0.00144 1.77456 - A32 2.51629 0.00001 0.00698 0.00331 0.01031 2.52660 - A33 0.84667 -0.00020 0.00437 0.00188 0.00628 0.85295 - A34 2.21647 0.00000 -0.01015 0.02007 0.00999 2.22646 - A35 2.19672 -0.00037 -0.00865 0.00096 -0.00765 2.18907 - A36 1.39349 -0.00059 -0.00897 0.00175 -0.00643 1.38705 - A37 2.00305 0.00036 0.00425 -0.01253 -0.00755 1.99550 - A38 2.00422 -0.00135 -0.01109 0.00097 -0.01052 1.99370 - A39 1.54429 -0.00016 0.01743 -0.00143 0.01556 1.55984 - A40 1.00220 0.00039 0.00444 -0.01311 -0.00902 0.99319 - A41 1.42674 0.00002 -0.00065 -0.00152 -0.00221 1.42454 - A42 2.87962 -0.00121 0.00282 -0.00510 -0.00229 2.87733 - A43 1.84285 0.00054 -0.00055 0.00116 0.00047 1.84332 - A44 2.11258 -0.00071 -0.01019 0.00242 -0.00779 2.10479 - A45 2.17007 -0.00049 -0.00493 0.01344 0.00892 2.17899 - A46 1.82214 0.00157 0.00132 0.00692 0.00826 1.83040 - A47 1.94197 0.00088 0.00055 0.01255 0.01354 1.95551 - A48 1.83884 0.00003 0.00178 -0.01286 -0.01121 1.82763 - A49 1.95215 -0.00056 -0.00316 0.00675 0.00249 1.95464 - A50 1.65576 -0.00030 -0.00545 0.00672 0.00223 1.65799 - A51 2.47436 0.00052 0.00310 0.01065 0.01458 2.48894 - A52 2.77097 0.00030 0.00486 0.00161 0.00557 2.77654 - A53 2.85444 -0.00305 0.00610 -0.03343 -0.02771 2.82673 - A54 1.80785 -0.00015 -0.00031 -0.00467 -0.00364 1.80421 - A55 1.78303 -0.00938 0.01074 -0.03424 -0.02309 1.75995 - A56 2.74325 0.00650 -0.00007 0.01566 0.01607 2.75932 - A57 1.81198 0.00233 0.00355 0.00896 0.01251 1.82449 - A58 2.93441 0.00145 -0.01183 0.03108 0.01898 2.95339 - A59 2.62051 0.00132 -0.01114 0.03816 0.02665 2.64715 - A60 1.86165 -0.00050 -0.00040 -0.00063 -0.00103 1.86062 - A61 1.52879 0.00039 0.00906 0.00166 0.01061 1.53940 - A62 2.59804 -0.00007 0.00569 0.00148 0.00704 2.60508 - A63 1.72555 -0.00015 0.00139 -0.00222 -0.00074 1.72482 - A64 2.63184 -0.00053 -0.00172 0.00278 0.00099 2.63283 - A65 1.07561 -0.00045 -0.00312 -0.00057 -0.00373 1.07188 - A66 3.77625 -0.00255 -0.00257 -0.00600 -0.00793 3.76832 - A67 3.12826 0.00006 0.00729 -0.03531 -0.02829 3.09997 - A68 2.72420 0.00059 0.02121 -0.00624 0.01439 2.73858 - A69 3.25242 -0.00027 -0.01611 0.07779 0.06049 3.31291 - D1 3.13201 -0.00004 -0.00967 -0.00109 -0.01108 3.12093 - D2 -0.44806 0.00398 0.04820 -0.02715 0.02218 -0.42588 - D3 1.06413 -0.00201 -0.00565 0.00854 0.00276 1.06689 - D4 2.56079 -0.00093 0.02089 0.01661 0.03704 2.59783 - D5 -1.81612 -0.00004 -0.03708 0.02375 -0.01164 -1.82777 - D6 -0.31947 0.00104 -0.01055 0.03181 0.02264 -0.29683 - D7 0.40290 0.00090 -0.04770 0.07138 0.02294 0.42584 - D8 -2.66102 0.00014 -0.05383 0.08454 0.03104 -2.62998 - D9 3.10573 0.00276 0.00897 0.04375 0.05239 -3.12506 - D10 0.04182 0.00200 0.00284 0.05691 0.06049 0.10230 - D11 2.95471 0.00063 0.02877 -0.02226 0.00661 2.96132 - D12 2.13866 0.00084 0.03355 -0.01522 0.01828 2.15694 - D13 -2.00378 0.00075 0.02705 -0.02338 0.00396 -1.99982 - D14 -0.02154 0.00163 0.03392 -0.01373 0.02091 -0.00063 - D15 -0.91179 0.00130 0.00434 0.00582 0.01136 -0.90043 - D16 2.40443 0.00073 0.00916 -0.02120 -0.01158 2.39285 - D17 0.52275 0.00101 -0.01844 0.07047 0.05303 0.57578 - D18 -2.78394 -0.00034 0.05508 -0.05995 -0.00528 -2.78922 - D19 0.35008 -0.00010 0.05510 -0.05625 -0.00188 0.34819 - D20 1.32058 0.00042 0.00829 0.00982 0.01838 1.33896 - D21 -2.94942 0.00019 0.00009 0.00039 0.00070 -2.94873 - D22 -1.64462 -0.00021 0.01312 -0.01810 -0.00536 -1.64998 - D23 0.36856 -0.00043 0.00492 -0.02753 -0.02305 0.34551 - D24 1.91437 -0.00080 -0.00808 -0.01186 -0.01975 1.89462 - D25 -2.35563 -0.00103 -0.01628 -0.02129 -0.03743 -2.39307 - D26 -1.21287 -0.00038 -0.04326 0.08402 0.04130 -1.17157 - D27 -1.37830 -0.00045 0.13887 -0.28556 -0.14649 -1.52479 - D28 3.00040 0.00028 -0.04694 0.03253 -0.01408 2.98632 - D29 -1.01154 -0.00017 0.00888 -0.02666 -0.01768 -1.02922 - D30 1.87632 -0.00034 -0.00755 -0.01388 -0.02148 1.85484 - D31 -3.10484 0.00001 0.01277 -0.00841 0.00463 -3.10021 - D32 -0.21698 -0.00016 -0.00366 0.00437 0.00082 -0.21616 - D33 1.45259 -0.00019 0.00834 -0.02308 -0.01492 1.43767 - D34 -1.51740 -0.00023 -0.00325 -0.02097 -0.02430 -1.54170 - D35 -1.80458 -0.00023 0.00287 -0.01130 -0.00853 -1.81311 - D36 1.50862 -0.00026 -0.00872 -0.00919 -0.01791 1.49071 - D37 3.00554 0.00012 0.00510 -0.00916 -0.00348 3.00206 - D38 -0.07967 -0.00006 0.00009 -0.00219 -0.00204 -0.08171 - D39 1.90784 0.00012 -0.01241 0.01247 -0.00135 1.90649 - D40 -1.62261 -0.00003 0.01117 -0.04353 -0.03371 -1.65632 - D41 -1.93857 -0.00086 -0.01460 0.02357 0.00829 -1.93027 - D42 0.30041 -0.00008 -0.00328 0.01402 0.01062 0.31103 - D43 2.29906 0.00041 -0.00545 0.02257 0.01706 2.31612 - D44 -1.25019 0.00039 0.02339 0.04997 0.07320 -1.17699 - D45 1.58115 -0.00066 -0.03735 0.07861 0.04056 1.62171 - D46 -2.46306 0.00013 -0.02603 0.06907 0.04289 -2.42017 - D47 -0.46441 0.00062 -0.02820 0.07762 0.04933 -0.41509 - D48 2.26953 0.00060 0.00064 0.10501 0.10546 2.37499 - D49 0.37040 -0.00012 -0.00377 0.01789 0.01403 0.38443 - D50 2.12185 -0.00035 0.00951 -0.02215 -0.01256 2.10929 - D51 -1.87484 -0.00008 -0.00377 -0.01229 -0.01623 -1.89108 - D52 0.05111 -0.00002 0.01015 -0.00273 0.00742 0.05853 - D53 -2.00336 0.00019 0.00475 -0.00179 0.00267 -2.00069 - D54 -2.15045 0.00003 0.00137 0.00258 0.00381 -2.14665 - D55 0.00616 0.00004 -0.00217 -0.00464 -0.00687 -0.00071 - D56 -0.14093 -0.00012 -0.00555 -0.00026 -0.00573 -0.14666 - D57 -1.94149 0.00008 -0.00444 -0.00118 -0.00558 -1.94707 - D58 2.38896 -0.00013 -0.01193 0.00791 -0.00407 2.38489 - D59 0.52233 0.00005 0.00504 -0.00817 -0.00313 0.51920 - D60 2.41137 -0.00058 0.00185 -0.01956 -0.01759 2.39378 - D61 2.50594 0.00016 0.01472 -0.01951 -0.00478 2.50115 - D62 -1.88820 -0.00047 0.01153 -0.03089 -0.01924 -1.90745 - D63 3.13985 -0.00004 -0.01558 0.01480 -0.00041 3.13944 - D64 -0.09212 -0.00003 -0.01024 0.01489 0.00466 -0.08746 - D65 -1.29794 0.00023 0.00780 0.00699 0.01492 -1.28302 - D66 3.05485 0.00007 0.01425 -0.02139 -0.00682 3.04804 - D67 2.00906 0.00022 -0.00372 0.00965 0.00605 2.01510 - D68 0.07867 0.00005 0.00273 -0.01873 -0.01569 0.06297 - D69 -1.12945 0.00038 0.00336 0.00700 0.01059 -1.11885 - D70 -0.81240 0.00047 0.00329 0.00302 0.00662 -0.80578 - D71 1.92589 0.00025 0.00213 0.00973 0.01209 1.93798 - D72 -0.05801 -0.00006 0.00118 0.01819 0.01926 -0.03875 - D73 0.25904 0.00003 0.00111 0.01421 0.01529 0.27433 - D74 2.99733 -0.00018 -0.00005 0.02093 0.02075 3.01808 - D75 0.90418 -0.00089 -0.01293 -0.00183 -0.01455 0.88963 - D76 -0.11353 0.00001 0.00098 -0.00517 -0.00420 -0.11773 - D77 -1.32128 0.00020 -0.00097 0.00482 0.00400 -1.31728 - D78 2.72105 -0.00128 0.00664 -0.01143 -0.00440 2.71665 - D79 -1.08073 0.00122 0.00226 0.07055 0.07328 -1.00745 - D80 -1.75656 0.00008 -0.03288 0.04454 0.01144 -1.74512 - D81 3.13879 0.00110 -0.01102 0.08588 0.07431 -3.07009 - D82 1.86294 0.00044 -0.03462 0.05670 0.02156 1.88450 - D83 0.70963 -0.00041 0.00730 -0.03680 -0.02986 0.67977 - D84 -2.67699 -0.00052 0.02038 -0.00798 0.01218 -2.66480 - D85 0.16424 -0.00026 -0.01556 -0.10462 -0.11981 0.04443 - D86 2.99818 -0.00010 -0.00597 -0.14571 -0.15150 2.84668 - D87 0.07968 0.00196 0.00778 0.02368 0.03273 0.11240 - D88 3.01634 0.00152 0.00975 0.04117 0.05046 3.06681 - D89 -2.62865 0.00281 -0.00187 0.12045 0.11905 -2.50960 - D90 2.43966 0.00028 0.00089 0.00975 0.01046 2.45012 - D91 -3.09229 -0.00049 -0.00406 0.00103 -0.00286 -3.09515 - D92 2.27246 0.00006 -0.00332 0.01467 0.01135 2.28380 - Item Value Threshold Converged? - Maximum Force 0.012344 0.000450 NO - RMS Force 0.001780 0.000300 NO - Maximum Displacement 0.440207 0.001800 NO - RMS Displacement 0.073253 0.001200 NO - Predicted change in Energy=-1.800670D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:07:15 2024, MaxMem= 13421772800 cpu: 2.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.046285 3.516750 -0.435539 - 2 1 0 -0.136983 3.579907 -0.792672 - 3 1 0 -1.329389 2.604272 -0.594336 - 4 8 0 -1.479934 0.114658 -0.566387 - 5 1 0 -0.548222 0.268525 -0.814688 - 6 1 0 -1.564398 -0.853176 -0.552662 - 7 8 0 1.376435 0.182965 -1.635582 - 8 1 0 2.017981 0.224956 -0.909715 - 9 1 0 1.280911 -0.767208 -1.820528 - 10 8 0 1.260063 -3.932271 1.872563 - 11 1 0 1.903296 -3.459699 2.426514 - 12 1 0 0.847938 -4.579400 2.466871 - 13 8 0 -2.791557 -3.200842 -0.915699 - 14 1 0 -1.834181 -3.157295 -0.712892 - 15 1 0 -3.205806 -3.593101 -0.131904 - 16 8 0 -0.070578 -2.626655 -0.391449 - 17 1 0 0.152274 -2.771165 0.547705 - 18 1 0 0.522823 -3.269557 -0.837720 - 19 8 0 1.582365 3.859594 -1.423350 - 20 1 0 2.250053 3.268364 -1.040177 - 21 1 0 1.673617 3.768087 -2.385457 - 22 8 0 -3.586101 1.409209 0.971580 - 23 1 0 -2.826415 0.970527 0.532730 - 24 1 0 -4.354050 1.184482 0.423353 - 25 8 0 -1.114788 6.994738 0.972583 - 26 1 0 -0.403091 6.855210 0.315631 - 27 1 0 -1.076840 7.938800 1.179115 - 28 8 0 -2.960103 4.303677 1.379270 - 29 1 0 -2.213270 4.257538 0.747616 - 30 1 0 -3.233656 3.371376 1.473975 - 31 8 0 1.258008 6.652992 -0.687600 - 32 1 0 1.464696 5.709868 -0.861271 - 33 1 0 1.898523 6.921923 -0.008080 - 34 8 0 1.752264 -4.749651 -0.796008 - 35 1 0 1.847604 -4.689417 0.175317 - 36 1 0 2.649335 -4.791002 -1.160307 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.978960 0.000000 - 3 H 0.968494 1.553393 0.000000 - 4 O 3.432113 3.723261 2.494318 0.000000 - 5 H 3.307988 3.336892 2.472750 0.976430 0.000000 - 6 H 4.402092 4.663405 3.465677 0.971610 1.536062 - 7 O 4.292296 3.813154 3.777354 3.050686 2.094157 - 8 H 4.522221 3.989144 4.118919 3.516454 2.568332 - 9 H 5.068169 4.686611 4.436676 3.157978 2.330276 - 10 O 8.132311 8.092467 7.450990 5.462023 5.304517 - 11 H 8.097050 8.005121 7.506500 5.760185 5.514979 - 12 H 8.806799 8.841322 8.106596 6.054240 6.018328 - 13 O 6.957196 7.282888 5.995045 3.582585 4.132707 - 14 H 6.726112 6.948147 5.784854 3.294334 3.660642 - 15 H 7.436781 7.829836 6.491704 4.112772 4.737204 - 16 O 6.220561 6.219872 5.384085 3.087343 2.964683 - 17 H 6.476201 6.497414 5.691652 3.497610 3.403898 - 18 H 6.976949 6.881318 6.163749 3.941773 3.696714 - 19 O 2.828977 1.852602 3.277408 4.912901 4.219673 - 20 H 3.360525 2.419971 3.667723 4.907457 4.108554 - 21 H 3.356072 2.418811 3.685189 5.157658 4.432924 - 22 O 3.587809 4.440825 2.995500 2.911554 3.704136 - 23 H 3.254176 3.974745 2.486059 1.937416 2.738340 - 24 H 4.137448 5.000043 3.492861 3.222523 4.105612 - 25 O 3.752852 3.966522 4.666635 7.059551 6.982641 - 26 H 3.481848 3.467962 4.444833 6.882774 6.684542 - 27 H 4.707714 4.875574 5.627264 8.026609 7.942783 - 28 O 2.752360 3.634719 3.072837 4.850192 5.187781 - 29 H 1.819471 2.672571 2.305508 4.407702 4.596238 - 30 H 2.907226 3.843248 2.914205 4.224314 4.698640 - 31 O 3.899912 3.376521 4.805772 7.089487 6.636267 - 32 H 3.360959 2.665862 4.186035 6.329627 5.801916 - 33 H 4.522148 3.990983 5.422658 7.620009 7.134766 - 34 O 8.734713 8.541124 7.976054 5.844770 5.520387 - 35 H 8.722896 8.559048 7.992719 5.890821 5.594755 - 36 H 9.121493 8.830110 8.416688 6.439651 5.995218 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.300728 0.000000 - 8 H 3.758098 0.969653 0.000000 - 9 H 3.116193 0.972707 1.535331 0.000000 - 10 O 4.831161 5.408862 5.059451 4.863844 0.000000 - 11 H 5.262543 5.481533 4.971948 5.066976 0.971563 - 12 H 5.368584 6.307896 5.987668 5.753440 0.970477 - 13 O 2.673808 5.416691 5.904895 4.829730 4.972425 - 14 H 2.325386 4.724061 5.130061 4.079605 4.106034 - 15 H 3.221560 6.125084 6.516940 5.564868 4.906822 - 16 O 2.324375 3.396422 3.572445 2.706720 2.932743 - 17 H 2.799366 3.871976 3.818596 3.301242 2.081012 - 18 H 3.205721 3.644880 3.801619 2.793271 2.885886 - 19 O 5.733272 3.688502 3.696508 4.653592 8.466408 - 20 H 5.636914 3.261503 3.055030 4.223035 7.830279 - 21 H 5.932954 3.674742 3.853593 4.587184 8.808931 - 22 O 3.395436 5.738269 6.028886 6.018344 7.268320 - 23 H 2.469140 4.794349 5.109276 5.042586 6.521647 - 24 H 3.589821 6.170957 6.580315 6.371569 7.733022 - 25 O 8.007389 7.707721 7.693324 8.590032 11.218262 - 26 H 7.843582 7.175848 7.164031 8.093225 11.025419 - 27 H 8.974164 8.607790 8.569978 9.505337 12.118759 - 28 O 5.680976 6.698893 6.830574 7.344303 9.267361 - 29 H 5.313300 5.930241 6.075521 6.637223 8.966744 - 30 H 4.973984 6.410011 6.569751 6.954347 8.584616 - 31 O 8.020395 6.540179 6.476615 7.506225 10.890465 - 32 H 7.234929 5.581577 5.512961 6.550302 10.024299 - 33 H 8.528808 6.952330 6.758445 7.923960 11.034399 - 34 O 5.122693 5.017652 4.982996 4.139042 2.834016 - 35 H 5.185408 5.219335 5.035611 4.437146 1.949133 - 36 H 5.799246 5.156210 5.061742 4.301092 3.444677 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.539201 0.000000 - 13 O 5.768798 5.156367 0.000000 - 14 H 4.890405 4.396253 0.979589 0.000000 - 15 H 5.715437 4.915207 0.969435 1.552040 0.000000 - 16 O 3.539923 3.581463 2.829886 1.869546 3.291054 - 17 H 2.658963 2.727061 3.315465 2.384158 3.523372 - 18 H 3.549236 3.569553 3.316009 2.362976 3.808613 - 19 O 8.276261 9.321471 8.320977 7.836726 8.951931 - 20 H 7.576610 8.709346 8.202679 7.620839 8.813119 - 21 H 8.686122 9.690581 8.406184 7.941224 9.114514 - 22 O 7.480413 7.600003 5.044373 5.172971 5.136673 - 23 H 6.751555 6.931339 4.415821 4.424366 4.627350 - 24 H 8.045835 8.028635 4.844121 5.147021 4.944903 - 25 O 10.978070 11.834098 10.503667 10.316111 10.848713 - 26 H 10.778340 11.702274 10.408896 10.166422 10.826943 - 27 H 11.847490 12.730610 11.463862 11.281693 11.799831 - 28 O 9.220596 9.725899 7.849401 7.830131 8.043825 - 29 H 8.906209 9.508854 7.663450 7.566805 7.961860 - 30 H 8.599954 8.992224 7.007142 7.025985 7.147276 - 31 O 10.600973 11.674137 10.655940 10.286108 11.190034 - 32 H 9.751045 10.831711 9.875192 9.462093 10.435076 - 33 H 10.663271 11.811416 11.193346 10.771281 11.689108 - 34 O 3.474397 3.390158 4.802025 3.924933 5.134307 - 35 H 2.565774 2.502530 4.992793 4.085567 5.180082 - 36 H 3.897977 4.055395 5.673777 4.792817 6.064261 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.975990 0.000000 - 18 H 0.982143 1.518257 0.000000 - 19 O 6.772626 7.063793 7.231209 0.000000 - 20 H 6.368471 6.587712 6.765259 0.970660 0.000000 - 21 H 6.921778 7.326646 7.297140 0.970747 1.546538 - 22 O 5.523129 5.624112 6.484419 6.201057 6.447039 - 23 H 4.624766 4.782579 5.574392 5.622303 5.790045 - 24 H 5.791097 5.997463 6.724036 6.768128 7.078041 - 25 O 9.773544 9.856917 10.550579 4.779566 5.409179 - 26 H 9.514005 9.645174 10.232226 3.992469 4.662923 - 27 H 10.728844 10.798738 11.500166 5.521242 6.148695 - 28 O 7.714552 7.773788 8.625526 5.355922 5.837065 - 29 H 7.299364 7.418788 8.164353 4.390705 4.908759 - 30 H 7.032869 7.074836 7.972268 5.641533 6.033459 - 31 O 9.378950 9.568874 9.950880 2.906821 3.544597 - 32 H 8.489725 8.696872 9.028719 1.937342 2.570941 - 33 H 9.757032 9.864798 10.317322 3.388334 3.812780 - 34 O 2.827283 2.877489 1.924563 8.633743 8.037162 - 35 H 2.873261 2.586988 2.190271 8.701245 8.060128 - 36 H 3.559981 3.637632 2.634560 8.720116 8.070144 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.670730 0.000000 - 23 H 6.049169 0.980895 0.000000 - 24 H 7.134227 0.969949 1.546418 0.000000 - 25 O 5.427974 6.107825 6.278078 6.674845 0.000000 - 26 H 4.597708 6.341982 6.367820 6.912224 0.978553 - 27 H 6.137266 6.998215 7.213575 7.545337 0.967134 - 28 O 5.994279 2.989319 3.441568 3.547710 3.288221 - 29 H 5.016333 3.169826 3.350607 3.759223 2.957962 - 30 H 6.255711 2.055898 2.610721 2.672376 4.227263 - 31 O 3.373148 7.329088 7.103670 7.914166 2.916017 - 32 H 2.477358 6.882264 6.543564 7.482459 3.415794 - 33 H 3.955905 7.837784 7.618178 8.497002 3.169707 - 34 O 8.665125 8.339908 7.446495 8.601619 12.217961 - 35 H 8.838394 8.206852 7.349092 8.545450 12.080185 - 36 H 8.701208 9.048106 8.126833 9.341402 12.554740 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.540685 0.000000 - 28 O 3.765629 4.098886 0.000000 - 29 H 3.195506 3.876772 0.979222 0.000000 - 30 H 4.635834 5.059660 0.976209 1.534297 0.000000 - 31 O 1.951055 3.254142 5.252018 4.455089 5.967952 - 32 H 2.487074 3.948508 5.155216 4.269100 5.744252 - 33 H 2.325225 3.360990 5.690888 4.957507 6.414213 - 34 O 11.855551 13.149210 10.435564 9.961811 9.796086 - 35 H 11.762811 13.001225 10.268363 9.842064 9.616761 - 36 H 12.129713 13.468672 10.983098 10.448022 10.400646 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981002 0.000000 - 33 H 0.971767 1.544415 0.000000 - 34 O 11.413865 10.463675 11.699054 0.000000 - 35 H 11.390456 10.457833 11.612900 0.977850 0.000000 - 36 H 11.537948 10.571710 11.793386 0.969103 1.561085 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.75D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.562397 -0.273926 0.456852 - 2 1 0 2.537411 0.701997 0.529742 - 3 1 0 1.675774 -0.579416 0.698833 - 4 8 0 -0.789555 -0.956856 0.735105 - 5 1 0 -0.724065 0.016619 0.696716 - 6 1 0 -1.745585 -1.129107 0.754116 - 7 8 0 -0.996555 2.081495 0.914726 - 8 1 0 -0.997551 2.482258 0.031768 - 9 1 0 -1.937913 1.958748 1.126710 - 10 8 0 -5.015488 0.565589 -2.372521 - 11 1 0 -4.591217 1.057597 -3.094918 - 12 1 0 -5.611610 -0.060041 -2.814166 - 13 8 0 -3.981478 -2.403043 1.480148 - 14 1 0 -4.019279 -1.547821 1.003953 - 15 1 0 -4.319881 -3.063282 0.856152 - 16 8 0 -3.641387 0.083823 0.173207 - 17 1 0 -3.786684 0.006563 -0.788810 - 18 1 0 -4.343151 0.721301 0.429631 - 19 8 0 2.650643 2.548745 0.623744 - 20 1 0 2.010007 3.017681 0.065293 - 21 1 0 2.532519 2.910190 1.516915 - 22 8 0 0.717118 -3.295562 -0.123694 - 23 1 0 0.204081 -2.483515 0.075120 - 24 1 0 0.550865 -3.885419 0.628124 - 25 8 0 6.059658 -0.437494 -0.894559 - 26 1 0 5.844520 0.420184 -0.475431 - 27 1 0 7.000475 -0.376431 -1.110161 - 28 8 0 3.551882 -2.557107 -0.719365 - 29 1 0 3.427116 -1.664959 -0.335463 - 30 1 0 2.649643 -2.929857 -0.722292 - 31 8 0 5.475718 2.277325 -0.004658 - 32 1 0 4.514724 2.439447 0.107458 - 33 1 0 5.699902 2.711337 -0.844722 - 34 8 0 -5.925619 1.744456 0.038615 - 35 1 0 -5.855051 1.554997 -0.918106 - 36 1 0 -6.053731 2.701362 0.122739 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5016177 0.1429443 0.1224650 - Leave Link 202 at Mon Mar 18 18:07:15 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 806.2480613992 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3432 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.25D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 190 - GePol: Fraction of low-weight points (<1% of avg) = 5.54% - GePol: Cavity surface area = 428.062 Ang**2 - GePol: Cavity volume = 377.570 Ang**3 - Leave Link 301 at Mon Mar 18 18:07:15 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.41D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:07:16 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:07:16 2024, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999936 -0.011225 0.001352 -0.000910 Ang= -1.30 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.436343910990 - Leave Link 401 at Mon Mar 18 18:07:17 2024, MaxMem= 13421772800 cpu: 24.3 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35335872. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2768 1243. - Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1389. - Iteration 1 A^-1*A deviation from orthogonality is 4.55D-15 for 2143 2086. - E= -917.220533822896 - DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.220533822896 IErMin= 1 ErrMin= 2.53D-03 - ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-03 BMatP= 5.21D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.528 Goal= None Shift= 0.000 - GapD= 0.528 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.22D-04 MaxDP=2.00D-02 OVMax= 2.97D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.22D-04 CP: 9.99D-01 - E= -917.228872222806 Delta-E= -0.008338399910 Rises=F Damp=F - DIIS: error= 3.62D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.228872222806 IErMin= 2 ErrMin= 3.62D-04 - ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-05 BMatP= 5.21D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 - Coeff-Com: -0.485D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.483D-01 0.105D+01 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=7.24D-05 MaxDP=3.45D-03 DE=-8.34D-03 OVMax= 4.20D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.16D-05 CP: 9.99D-01 1.09D+00 - E= -917.228912009002 Delta-E= -0.000039786196 Rises=F Damp=F - DIIS: error= 4.54D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.228912009002 IErMin= 2 ErrMin= 3.62D-04 - ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 7.30D-05 - IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 - Coeff-Com: -0.405D-01 0.607D+00 0.433D+00 - Coeff-En: 0.000D+00 0.318D+00 0.682D+00 - Coeff: -0.129D-01 0.411D+00 0.602D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=3.36D-05 MaxDP=2.37D-03 DE=-3.98D-05 OVMax= 2.40D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.73D-05 CP: 9.99D-01 1.10D+00 6.89D-01 - E= -917.228963156726 Delta-E= -0.000051147724 Rises=F Damp=F - DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.228963156726 IErMin= 4 ErrMin= 2.53D-04 - ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 7.30D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 - Coeff-Com: -0.107D-01 0.963D-01 0.373D+00 0.542D+00 - Coeff-En: 0.000D+00 0.000D+00 0.278D+00 0.722D+00 - Coeff: -0.107D-01 0.960D-01 0.372D+00 0.542D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=8.70D-04 DE=-5.11D-05 OVMax= 9.13D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.29D-06 CP: 9.99D-01 1.10D+00 8.28D-01 6.86D-01 - E= -917.228988630150 Delta-E= -0.000025473425 Rises=F Damp=F - DIIS: error= 8.45D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.228988630150 IErMin= 5 ErrMin= 8.45D-06 - ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 3.56D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.410D-03-0.553D-02 0.595D-01 0.115D+00 0.831D+00 - Coeff: -0.410D-03-0.553D-02 0.595D-01 0.115D+00 0.831D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.18D-06 MaxDP=5.48D-05 DE=-2.55D-05 OVMax= 8.07D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 8.32D-07 CP: 9.99D-01 1.10D+00 8.37D-01 7.04D-01 9.31D-01 - E= -917.228988644972 Delta-E= -0.000000014822 Rises=F Damp=F - DIIS: error= 8.39D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.228988644972 IErMin= 6 ErrMin= 8.39D-06 - ErrMax= 8.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 5.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.529D-03-0.103D-01 0.968D-02 0.316D-01 0.518D+00 0.451D+00 - Coeff: 0.529D-03-0.103D-01 0.968D-02 0.316D-01 0.518D+00 0.451D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.60D-07 MaxDP=2.81D-05 DE=-1.48D-08 OVMax= 3.17D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.90D-07 CP: 9.99D-01 1.10D+00 8.39D-01 7.06D-01 9.62D-01 - CP: 5.35D-01 - E= -917.228988676716 Delta-E= -0.000000031744 Rises=F Damp=F - DIIS: error= 5.09D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.228988676716 IErMin= 7 ErrMin= 5.09D-07 - ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 4.44D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-03-0.198D-02 0.455D-03 0.342D-02 0.802D-01 0.923D-01 - Coeff-Com: 0.825D+00 - Coeff: 0.117D-03-0.198D-02 0.455D-03 0.342D-02 0.802D-01 0.923D-01 - Coeff: 0.825D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.62D-08 MaxDP=1.96D-06 DE=-3.17D-08 OVMax= 3.08D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.90D-08 CP: 9.99D-01 1.10D+00 8.39D-01 7.07D-01 9.66D-01 - CP: 5.54D-01 1.01D+00 - E= -917.228988676783 Delta-E= -0.000000000067 Rises=F Damp=F - DIIS: error= 2.30D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.228988676783 IErMin= 8 ErrMin= 2.30D-07 - ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 1.09D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.327D-04-0.475D-03-0.335D-03-0.304D-04 0.121D-01 0.229D-01 - Coeff-Com: 0.449D+00 0.517D+00 - Coeff: 0.327D-04-0.475D-03-0.335D-03-0.304D-04 0.121D-01 0.229D-01 - Coeff: 0.449D+00 0.517D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.86D-08 MaxDP=1.06D-06 DE=-6.67D-11 OVMax= 1.07D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.33D-08 CP: 9.99D-01 1.10D+00 8.39D-01 7.07D-01 9.66D-01 - CP: 5.56D-01 1.04D+00 7.18D-01 - E= -917.228988676820 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 6.46D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.228988676820 IErMin= 9 ErrMin= 6.46D-08 - ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 5.13D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.476D-05 0.117D-03-0.232D-03-0.596D-03-0.827D-02-0.523D-02 - Coeff-Com: 0.694D-01 0.231D+00 0.714D+00 - Coeff: -0.476D-05 0.117D-03-0.232D-03-0.596D-03-0.827D-02-0.523D-02 - Coeff: 0.694D-01 0.231D+00 0.714D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=5.11D-09 MaxDP=2.05D-07 DE=-3.69D-11 OVMax= 2.87D-07 - - Error on total polarization charges = 0.01887 - SCF Done: E(RB3LYP) = -917.228988677 A.U. after 9 cycles - NFock= 9 Conv=0.51D-08 -V/T= 2.0094 - KE= 9.086747195105D+02 PE=-3.776397622689D+03 EE= 1.144245853103D+03 - Leave Link 502 at Mon Mar 18 18:07:31 2024, MaxMem= 13421772800 cpu: 363.5 elap: 14.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:07:33 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:07:33 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:07:35 2024, MaxMem= 13421772800 cpu: 55.3 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.18320312D+00 6.10394118D+00-2.52210036D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001702020 -0.001091467 -0.002152817 - 2 1 0.001289487 0.000940956 -0.000549455 - 3 1 -0.001478631 -0.002037475 -0.000930353 - 4 8 -0.001504094 0.004200337 0.001642984 - 5 1 0.003424487 -0.001078541 -0.001422733 - 6 1 0.000028939 -0.001800286 -0.000514610 - 7 8 -0.003810886 -0.000519835 0.000933319 - 8 1 0.000588664 -0.000145632 0.000978996 - 9 1 -0.000187898 0.000218301 0.000581058 - 10 8 0.001106950 0.000635236 0.000093486 - 11 1 0.000282557 0.000235125 -0.000331070 - 12 1 -0.001418070 -0.000733032 0.000343038 - 13 8 -0.002031143 0.000416315 -0.000452416 - 14 1 0.003044686 0.000521643 0.000774147 - 15 1 -0.000131343 -0.000035458 0.000005724 - 16 8 0.000450006 -0.000102975 -0.001315819 - 17 1 -0.000229301 -0.000091944 0.001361941 - 18 1 -0.000145375 -0.001416491 -0.000883800 - 19 8 -0.000029507 0.002118957 0.001360762 - 20 1 0.000540177 0.000128362 -0.000028710 - 21 1 -0.000200555 -0.000368168 -0.000894278 - 22 8 0.002213254 -0.001001062 0.001220236 - 23 1 -0.000356755 -0.000639267 -0.000910745 - 24 1 -0.000101424 0.001020559 -0.000062719 - 25 8 0.000360798 -0.000539647 -0.000963121 - 26 1 0.002860413 -0.000718689 -0.001244497 - 27 1 -0.000423751 0.002473883 0.000454105 - 28 8 -0.003292294 -0.001689355 0.004396004 - 29 1 -0.000783224 0.001402796 0.001571848 - 30 1 -0.000855056 -0.000664562 -0.003133742 - 31 8 0.001262433 -0.001688985 0.003047108 - 32 1 -0.001627152 0.000272854 -0.001619325 - 33 1 -0.000140397 0.000809602 -0.001260079 - 34 8 -0.001596923 0.000215422 -0.001434339 - 35 1 0.000617326 0.000633062 0.001446545 - 36 1 0.000571582 0.000119462 -0.000106672 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004396004 RMS 0.001417209 - Leave Link 716 at Mon Mar 18 18:07:35 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004827131 RMS 0.000919577 - Search for a local minimum. - Step number 30 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .91958D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 29 30 - DE= -1.32D-03 DEPred=-1.80D-03 R= 7.34D-01 - TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D+00 1.2148D+00 - Trust test= 7.34D-01 RLast= 4.05D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 - ITU= 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00034 0.00052 0.00212 0.00274 0.00343 - Eigenvalues --- 0.00358 0.00410 0.00480 0.00520 0.00583 - Eigenvalues --- 0.00649 0.00708 0.00796 0.00804 0.00856 - Eigenvalues --- 0.00962 0.00985 0.01029 0.01087 0.01176 - Eigenvalues --- 0.01269 0.01300 0.01392 0.01442 0.01480 - Eigenvalues --- 0.01651 0.01900 0.02174 0.02642 0.02707 - Eigenvalues --- 0.03098 0.03319 0.04052 0.04348 0.04865 - Eigenvalues --- 0.04978 0.05414 0.05687 0.05970 0.06049 - Eigenvalues --- 0.06238 0.06549 0.06618 0.07069 0.07203 - Eigenvalues --- 0.07424 0.08071 0.08464 0.09054 0.09142 - Eigenvalues --- 0.09764 0.10114 0.11006 0.11781 0.12081 - Eigenvalues --- 0.12852 0.13587 0.13644 0.14099 0.14563 - Eigenvalues --- 0.15016 0.15434 0.15733 0.15823 0.15984 - Eigenvalues --- 0.16025 0.16140 0.16266 0.16871 0.17037 - Eigenvalues --- 0.17835 0.18344 0.18990 0.20439 0.21913 - Eigenvalues --- 0.23846 0.40925 0.41355 0.42290 0.44010 - Eigenvalues --- 0.45806 0.48304 0.49513 0.50594 0.51633 - Eigenvalues --- 0.51798 0.52499 0.52964 0.53197 0.53324 - Eigenvalues --- 0.53358 0.53375 0.53438 0.53452 0.53741 - Eigenvalues --- 0.53839 0.53985 0.54938 0.60857 0.61472 - Eigenvalues --- 0.65926 1.21247 - RFO step: Lambda=-3.67636932D-03 EMin= 3.37569050D-04 - Quartic linear search produced a step of 0.12255. - Iteration 1 RMS(Cart)= 0.14459048 RMS(Int)= 0.00570242 - Iteration 2 RMS(Cart)= 0.01064278 RMS(Int)= 0.00047233 - Iteration 3 RMS(Cart)= 0.00034853 RMS(Int)= 0.00039939 - Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00039939 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039939 - ITry= 1 IFail=0 DXMaxC= 5.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84997 -0.00008 0.00086 0.00647 0.00716 1.85713 - R2 1.83019 -0.00013 0.00020 0.00448 0.00487 1.83506 - R3 3.43830 0.00223 0.00688 0.05247 0.05935 3.49765 - R4 3.50091 -0.00150 0.00056 -0.02286 -0.02245 3.47846 - R5 4.71358 -0.00161 0.00191 0.00072 0.00244 4.71601 - R6 4.69797 -0.00098 0.00569 0.03204 0.03773 4.73570 - R7 1.84519 0.00077 -0.00011 0.00131 0.00135 1.84653 - R8 1.83608 0.00131 -0.00033 0.00355 0.00323 1.83930 - R9 3.66119 -0.00070 0.00092 -0.01489 -0.01339 3.64780 - R10 4.40358 -0.00318 -0.00166 -0.05606 -0.05744 4.34614 - R11 4.39434 -0.00065 0.00211 -0.00147 0.00066 4.39500 - R12 4.39243 0.00035 0.00278 0.01341 0.01614 4.40858 - R13 1.83238 0.00108 0.00003 0.00172 0.00168 1.83406 - R14 1.83815 0.00071 0.00032 0.00166 0.00173 1.83988 - R15 6.97026 0.00093 0.00446 0.06029 0.06467 7.03493 - R16 5.77317 0.00045 0.00257 0.04539 0.04779 5.82096 - R17 1.83599 0.00011 -0.00007 -0.00201 -0.00208 1.83391 - R18 1.83394 0.00091 -0.00053 -0.00145 -0.00193 1.83201 - R19 3.93254 -0.00015 0.00257 0.00209 0.00472 3.93727 - R20 3.68333 -0.00009 0.00189 0.00138 0.00343 3.68676 - R21 4.72910 0.00043 0.00586 0.02185 0.02762 4.75672 - R22 1.85115 0.00215 -0.00006 0.00566 0.00559 1.85674 - R23 1.83197 0.00006 0.00006 0.00068 0.00074 1.83271 - R24 4.46538 -0.00060 0.00085 -0.01156 -0.01064 4.45474 - R25 1.84435 0.00110 -0.00048 -0.00122 -0.00169 1.84266 - R26 1.85598 0.00028 0.00034 0.00631 0.00644 1.86242 - R27 4.13901 -0.00084 -0.00039 -0.05056 -0.05103 4.08798 - R28 1.83428 0.00050 0.00024 0.00310 0.00331 1.83759 - R29 1.83445 0.00048 0.00011 0.00219 0.00186 1.83630 - R30 3.66105 -0.00092 0.00124 -0.01191 -0.01063 3.65041 - R31 4.68153 0.00051 0.00287 0.02171 0.02473 4.70626 - R32 1.85362 -0.00111 -0.00050 -0.00647 -0.00697 1.84666 - R33 1.83294 -0.00011 0.00018 0.00125 0.00143 1.83437 - R34 1.84920 0.00300 -0.00079 0.00009 -0.00070 1.84849 - R35 1.82762 0.00249 -0.00013 0.00284 0.00271 1.83033 - R36 6.21384 0.00385 0.00451 0.04987 0.05404 6.26787 - R37 5.58974 -0.00146 0.00341 0.02840 0.03211 5.62185 - R38 1.85046 0.00139 -0.00023 0.00188 0.00191 1.85237 - R39 1.84477 0.00058 -0.00024 -0.00302 -0.00326 1.84151 - R40 1.85382 -0.00075 -0.00035 -0.00624 -0.00659 1.84723 - R41 1.83637 -0.00074 -0.00014 -0.00753 -0.00767 1.82871 - R42 1.84787 0.00161 -0.00017 0.00152 0.00135 1.84922 - R43 1.83134 0.00058 -0.00019 -0.00266 -0.00286 1.82848 - A1 1.84677 -0.00011 -0.00085 -0.00623 -0.00706 1.83970 - A2 2.50936 -0.00101 -0.00105 -0.00779 -0.00890 2.50045 - A3 1.87835 0.00095 0.00277 0.01110 0.01384 1.89220 - A4 3.05173 -0.00042 -0.00045 0.00891 0.00890 3.06063 - A5 2.84450 -0.00023 0.00094 0.01428 0.01522 2.85971 - A6 2.37581 -0.00064 0.00159 -0.01652 -0.01414 2.36168 - A7 1.35131 0.00064 -0.00057 0.00605 0.00575 1.35706 - A8 3.11478 -0.00004 0.00188 0.01777 0.01952 3.13430 - A9 1.81678 -0.00059 -0.00127 -0.02348 -0.02501 1.79177 - A10 1.95154 -0.00015 0.00030 0.00477 0.00450 1.95604 - A11 2.47952 -0.00045 -0.00171 -0.01737 -0.01998 2.45953 - A12 3.05343 0.00008 0.00072 0.01170 0.01222 3.06565 - A13 2.35341 0.00015 -0.00055 -0.00092 -0.00098 2.35244 - A14 0.82756 -0.00021 0.00002 -0.00760 -0.00751 0.82005 - A15 1.82307 0.00009 -0.00091 -0.00941 -0.01047 1.81261 - A16 1.44731 -0.00021 -0.00014 0.00266 0.00259 1.44989 - A17 3.00085 0.00012 0.00090 0.00511 0.00612 3.00697 - A18 1.63227 0.00014 -0.00009 -0.00477 -0.00496 1.62730 - A19 1.11614 -0.00092 -0.00085 -0.02819 -0.02872 1.08742 - A20 1.83002 0.00076 0.00055 0.00824 0.00886 1.83888 - A21 2.03089 0.00009 -0.00012 0.00058 0.00017 2.03106 - A22 2.07814 -0.00001 -0.00146 -0.01194 -0.01340 2.06474 - A23 2.13632 -0.00090 -0.00101 -0.00431 -0.00527 2.13106 - A24 1.39269 -0.00013 -0.00170 -0.01436 -0.01604 1.37666 - A25 1.84234 0.00021 0.00022 0.00355 0.00377 1.84611 - A26 1.74335 -0.00037 -0.00022 -0.01498 -0.01509 1.72826 - A27 1.50574 0.00047 0.00036 0.01101 0.01129 1.51703 - A28 2.86432 -0.00020 -0.00049 0.00475 0.00428 2.86860 - A29 1.90335 -0.00026 -0.00024 -0.01268 -0.01274 1.89061 - A30 2.59873 0.00010 0.00016 0.01082 0.01095 2.60968 - A31 1.77456 0.00016 0.00018 0.00165 0.00168 1.77624 - A32 2.52660 -0.00036 0.00126 0.00127 0.00242 2.52902 - A33 0.85295 -0.00020 0.00077 -0.00748 -0.00666 0.84629 - A34 2.22646 0.00010 0.00122 0.01223 0.01335 2.23981 - A35 2.18907 -0.00011 -0.00094 -0.00260 -0.00350 2.18557 - A36 1.38705 -0.00034 -0.00079 0.00571 0.00482 1.39187 - A37 1.99550 0.00013 -0.00093 0.00252 0.00125 1.99675 - A38 1.99370 -0.00066 -0.00129 -0.01259 -0.01404 1.97965 - A39 1.55984 -0.00025 0.00191 -0.00800 -0.00530 1.55455 - A40 0.99319 0.00018 -0.00110 -0.01243 -0.01375 0.97944 - A41 1.42454 0.00001 -0.00027 -0.00311 -0.00337 1.42116 - A42 2.87733 -0.00087 -0.00028 -0.01735 -0.01834 2.85899 - A43 1.84332 0.00025 0.00006 -0.00137 -0.00131 1.84201 - A44 2.10479 -0.00038 -0.00095 -0.00558 -0.00744 2.09735 - A45 2.17899 -0.00012 0.00109 0.01341 0.01475 2.19374 - A46 1.83040 0.00095 0.00101 0.01320 0.01420 1.84460 - A47 1.95551 0.00034 0.00166 0.01485 0.01427 1.96978 - A48 1.82763 0.00020 -0.00137 -0.01180 -0.01360 1.81402 - A49 1.95464 0.00007 0.00031 0.01143 0.01055 1.96519 - A50 1.65799 0.00020 0.00027 0.01403 0.01505 1.67305 - A51 2.48894 -0.00020 0.00179 0.00779 0.00972 2.49866 - A52 2.77654 -0.00033 0.00068 0.00153 0.00170 2.77824 - A53 2.82673 -0.00110 -0.00340 -0.02573 -0.02927 2.79746 - A54 1.80421 0.00163 -0.00045 -0.00540 -0.00518 1.79902 - A55 1.75995 -0.00483 -0.00283 -0.02812 -0.03076 1.72919 - A56 2.75932 0.00199 0.00197 0.01502 0.01722 2.77654 - A57 1.82449 0.00148 0.00153 0.02400 0.02553 1.85002 - A58 2.95339 0.00051 0.00233 0.01949 0.02081 2.97419 - A59 2.64715 0.00042 0.00327 0.03063 0.03258 2.67973 - A60 1.86062 -0.00024 -0.00013 -0.00477 -0.00490 1.85572 - A61 1.53940 0.00045 0.00130 0.01515 0.01641 1.55580 - A62 2.60508 -0.00025 0.00086 -0.00549 -0.00467 2.60041 - A63 1.72482 0.00020 -0.00009 0.00762 0.00748 1.73230 - A64 2.63283 -0.00058 0.00012 -0.00822 -0.00816 2.62466 - A65 1.07188 -0.00069 -0.00046 -0.02040 -0.02087 1.05101 - A66 3.76832 -0.00074 -0.00097 -0.01871 -0.02051 3.74781 - A67 3.09997 0.00063 -0.00347 0.02886 0.02278 3.12274 - A68 2.73858 -0.00181 0.00176 -0.08863 -0.08686 2.65172 - A69 3.31291 -0.00215 0.00741 -0.09407 -0.08695 3.22596 - D1 3.12093 0.00050 -0.00136 0.01961 0.01824 3.13917 - D2 -0.42588 0.00016 0.00272 0.01071 0.01341 -0.41247 - D3 1.06689 -0.00085 0.00034 -0.05168 -0.05153 1.01536 - D4 2.59783 -0.00287 0.00454 -0.11444 -0.10996 2.48787 - D5 -1.82777 -0.00023 -0.00143 -0.04288 -0.04444 -1.87220 - D6 -0.29683 -0.00224 0.00277 -0.10564 -0.10287 -0.39969 - D7 0.42584 -0.00165 0.00281 -0.00702 -0.00445 0.42138 - D8 -2.62998 -0.00059 0.00380 -0.01375 -0.00965 -2.63963 - D9 -3.12506 -0.00213 0.00642 -0.01832 -0.01220 -3.13726 - D10 0.10230 -0.00107 0.00741 -0.02505 -0.01739 0.08491 - D11 2.96132 -0.00004 0.00081 0.00380 0.00437 2.96568 - D12 2.15694 0.00008 0.00224 0.01708 0.01922 2.17616 - D13 -1.99982 -0.00000 0.00049 0.00703 0.00718 -1.99264 - D14 -0.00063 0.00062 0.00256 0.02697 0.03012 0.02949 - D15 -0.90043 -0.00010 0.00139 0.00601 0.00710 -0.89333 - D16 2.39285 -0.00086 -0.00142 -0.02856 -0.03028 2.36256 - D17 0.57578 -0.00169 0.00650 -0.10664 -0.10038 0.47540 - D18 -2.78922 -0.00057 -0.00065 -0.07422 -0.07427 -2.86349 - D19 0.34819 -0.00055 -0.00023 -0.07048 -0.07094 0.27725 - D20 1.33896 -0.00032 0.00225 -0.03173 -0.02966 1.30930 - D21 -2.94873 -0.00070 0.00009 -0.06923 -0.06928 -3.01801 - D22 -1.64998 -0.00109 -0.00066 -0.06722 -0.06782 -1.71780 - D23 0.34551 -0.00147 -0.00282 -0.10471 -0.10744 0.23807 - D24 1.89462 0.00072 -0.00242 0.02141 0.01903 1.91366 - D25 -2.39307 0.00034 -0.00459 -0.01609 -0.02058 -2.41365 - D26 -1.17157 -0.00120 0.00506 -0.07016 -0.06563 -1.23720 - D27 -1.52479 0.00029 -0.01795 -0.01133 -0.02927 -1.55406 - D28 2.98632 0.00092 -0.00173 0.07363 0.07207 3.05839 - D29 -1.02922 -0.00026 -0.00217 -0.04670 -0.04894 -1.07816 - D30 1.85484 -0.00043 -0.00263 -0.04277 -0.04547 1.80936 - D31 -3.10021 0.00015 0.00057 -0.00123 -0.00064 -3.10085 - D32 -0.21616 -0.00002 0.00010 0.00269 0.00283 -0.21333 - D33 1.43767 -0.00020 -0.00183 -0.01032 -0.01234 1.42532 - D34 -1.54170 -0.00020 -0.00298 -0.00669 -0.00983 -1.55153 - D35 -1.81311 -0.00014 -0.00105 0.00156 0.00052 -1.81259 - D36 1.49071 -0.00014 -0.00219 0.00520 0.00303 1.49374 - D37 3.00206 0.00001 -0.00043 -0.00314 -0.00318 2.99887 - D38 -0.08171 -0.00002 -0.00025 -0.00056 -0.00077 -0.08248 - D39 1.90649 -0.00001 -0.00017 0.00792 0.00809 1.91457 - D40 -1.65632 -0.00017 -0.00413 -0.02843 -0.03217 -1.68849 - D41 -1.93027 -0.00040 0.00102 -0.00048 0.00073 -1.92954 - D42 0.31103 -0.00002 0.00130 0.00686 0.00822 0.31925 - D43 2.31612 0.00021 0.00209 0.01333 0.01575 2.33187 - D44 -1.17699 -0.00003 0.00897 0.05901 0.06769 -1.10930 - D45 1.62171 -0.00024 0.00497 0.03573 0.04093 1.66264 - D46 -2.42017 0.00014 0.00526 0.04308 0.04841 -2.37176 - D47 -0.41509 0.00037 0.00604 0.04954 0.05595 -0.35914 - D48 2.37499 0.00013 0.01292 0.09522 0.10789 2.48288 - D49 0.38443 -0.00000 0.00172 0.00947 0.01133 0.39576 - D50 2.10929 -0.00020 -0.00154 -0.02296 -0.02447 2.08482 - D51 -1.89108 0.00010 -0.00199 -0.01351 -0.01565 -1.90673 - D52 0.05853 -0.00014 0.00091 -0.00298 -0.00213 0.05640 - D53 -2.00069 0.00002 0.00033 0.00295 0.00308 -1.99761 - D54 -2.14665 -0.00000 0.00047 0.00168 0.00205 -2.14460 - D55 -0.00071 0.00005 -0.00084 -0.00466 -0.00555 -0.00625 - D56 -0.14666 0.00003 -0.00070 -0.00593 -0.00658 -0.15324 - D57 -1.94707 0.00004 -0.00068 -0.00371 -0.00441 -1.95148 - D58 2.38489 -0.00009 -0.00050 0.00257 0.00208 2.38697 - D59 0.51920 -0.00001 -0.00038 -0.00745 -0.00785 0.51135 - D60 2.39378 -0.00034 -0.00216 -0.02340 -0.02564 2.36814 - D61 2.50115 0.00003 -0.00059 -0.01755 -0.01811 2.48304 - D62 -1.90745 -0.00030 -0.00236 -0.03350 -0.03590 -1.94335 - D63 3.13944 0.00005 -0.00005 0.01562 0.01556 -3.12819 - D64 -0.08746 0.00006 0.00057 0.01522 0.01580 -0.07167 - D65 -1.28302 0.00017 0.00183 -0.00751 -0.00571 -1.28873 - D66 3.04804 0.00004 -0.00084 -0.02312 -0.02390 3.02413 - D67 2.01510 0.00019 0.00074 -0.00326 -0.00254 2.01256 - D68 0.06297 0.00006 -0.00192 -0.01887 -0.02073 0.04224 - D69 -1.11885 0.00016 0.00130 0.02463 0.02607 -1.09279 - D70 -0.80578 0.00051 0.00081 0.02370 0.02457 -0.78121 - D71 1.93798 0.00008 0.00148 0.02217 0.02379 1.96176 - D72 -0.03875 -0.00012 0.00236 0.01830 0.02062 -0.01813 - D73 0.27433 0.00023 0.00187 0.01736 0.01912 0.29344 - D74 3.01808 -0.00020 0.00254 0.01583 0.01834 3.03642 - D75 0.88963 -0.00052 -0.00178 -0.00859 -0.01055 0.87907 - D76 -0.11773 -0.00004 -0.00051 -0.00285 -0.00344 -0.12117 - D77 -1.31728 0.00005 0.00049 0.00702 0.00768 -1.30960 - D78 2.71665 -0.00099 -0.00054 -0.02077 -0.02121 2.69545 - D79 -1.00745 0.00044 0.00898 0.10319 0.11168 -0.89577 - D80 -1.74512 0.00014 0.00140 0.04449 0.04594 -1.69918 - D81 -3.07009 0.00057 0.00911 0.10718 0.11588 -2.95421 - D82 1.88450 -0.00034 0.00264 -0.02300 -0.01984 1.86466 - D83 0.67977 -0.00133 -0.00366 -0.06455 -0.06844 0.61133 - D84 -2.66480 -0.00067 0.00149 -0.00336 -0.00195 -2.66675 - D85 0.04443 -0.00051 -0.01468 -0.09418 -0.10863 -0.06420 - D86 2.84668 0.00018 -0.01857 -0.06507 -0.08353 2.76315 - D87 0.11240 -0.00056 0.00401 0.02997 0.03463 0.14704 - D88 3.06681 0.00070 0.00618 0.06674 0.07159 3.13840 - D89 -2.50960 0.00110 0.01459 0.15138 0.16730 -2.34230 - D90 2.45012 -0.00000 0.00128 0.00215 0.00336 2.45348 - D91 -3.09515 -0.00016 -0.00035 -0.01685 -0.01713 -3.11228 - D92 2.28380 -0.00009 0.00139 -0.00125 0.00014 2.28394 - Item Value Threshold Converged? - Maximum Force 0.004827 0.000450 NO - RMS Force 0.000920 0.000300 NO - Maximum Displacement 0.549065 0.001800 NO - RMS Displacement 0.153022 0.001200 NO - Predicted change in Energy=-2.151657D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:07:35 2024, MaxMem= 13421772800 cpu: 3.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.087063 3.516183 -0.483471 - 2 1 0 -0.146833 3.556121 -0.766618 - 3 1 0 -1.361995 2.596551 -0.630688 - 4 8 0 -1.535257 0.107670 -0.571493 - 5 1 0 -0.590636 0.244759 -0.780552 - 6 1 0 -1.609873 -0.862491 -0.547689 - 7 8 0 1.338756 0.065903 -1.414116 - 8 1 0 1.921012 0.108214 -0.638785 - 9 1 0 1.243213 -0.888339 -1.582134 - 10 8 0 1.413990 -3.851831 1.736026 - 11 1 0 2.089299 -3.354887 2.224701 - 12 1 0 1.049932 -4.485241 2.373285 - 13 8 0 -2.822741 -3.220888 -0.788568 - 14 1 0 -1.850358 -3.173226 -0.655914 - 15 1 0 -3.181186 -3.608014 0.025200 - 16 8 0 -0.085280 -2.626609 -0.470164 - 17 1 0 0.197706 -2.746777 0.455193 - 18 1 0 0.487390 -3.275652 -0.941439 - 19 8 0 1.612839 3.775336 -1.260328 - 20 1 0 2.231998 3.167343 -0.821502 - 21 1 0 1.764243 3.658266 -2.213025 - 22 8 0 -3.536068 1.398468 1.094372 - 23 1 0 -2.835423 0.963429 0.570182 - 24 1 0 -4.361578 1.245707 0.607066 - 25 8 0 -1.131215 7.047956 0.756583 - 26 1 0 -0.325021 6.826086 0.248979 - 27 1 0 -1.067656 8.005383 0.888562 - 28 8 0 -3.139797 4.439870 1.162480 - 29 1 0 -2.348003 4.338114 0.593659 - 30 1 0 -3.433760 3.520668 1.297663 - 31 8 0 1.319024 6.562653 -0.515109 - 32 1 0 1.506352 5.621834 -0.702985 - 33 1 0 2.013422 6.856941 0.091250 - 34 8 0 1.728918 -4.687340 -0.954544 - 35 1 0 1.897463 -4.614517 0.006641 - 36 1 0 2.596725 -4.709662 -1.381915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.982751 0.000000 - 3 H 0.971073 1.554307 0.000000 - 4 O 3.438981 3.722581 2.495607 0.000000 - 5 H 3.322185 3.340999 2.479593 0.977143 0.000000 - 6 H 4.410243 4.659673 3.468906 0.973317 1.522850 - 7 O 4.319159 3.848097 3.783120 2.995281 2.038614 - 8 H 4.548284 4.022485 4.119468 3.456923 2.519348 - 9 H 5.102653 4.727634 4.453855 3.119828 2.299880 - 10 O 8.091295 7.973528 7.408715 5.449802 5.209005 - 11 H 8.039594 7.855591 7.448778 5.739808 5.401023 - 12 H 8.760742 8.715202 8.061826 6.037363 5.917014 - 13 O 6.963748 7.286207 6.000109 3.575477 4.122265 - 14 H 6.735024 6.942504 5.790463 3.297073 3.644867 - 15 H 7.443002 7.820428 6.498944 4.107485 4.712117 - 16 O 6.223957 6.190139 5.379328 3.096608 2.931975 - 17 H 6.461919 6.429468 5.671240 3.493581 3.331342 - 18 H 6.986964 6.863375 6.164378 3.959145 3.685284 - 19 O 2.821372 1.840721 3.261230 4.882292 4.189327 - 20 H 3.354418 2.411016 3.644036 4.859662 4.063303 - 21 H 3.337887 2.398904 3.661201 5.117427 4.387421 - 22 O 3.601656 4.427828 3.022884 2.905944 3.677221 - 23 H 3.268562 3.967064 2.506026 1.930331 2.716623 - 24 H 4.131196 4.998909 3.514870 3.266837 4.140941 - 25 O 3.743408 3.934725 4.668274 7.077754 6.995606 - 26 H 3.474572 3.428682 4.442758 6.875679 6.666660 - 27 H 4.694227 4.835645 5.625852 8.045140 7.952407 - 28 O 2.788561 3.668824 3.126317 4.934488 5.279447 - 29 H 1.850878 2.703149 2.346120 4.462599 4.661797 - 30 H 2.946090 3.881546 2.977371 4.329736 4.809773 - 31 O 3.882169 3.354286 4.788652 7.058109 6.605532 - 32 H 3.347798 2.646553 4.169529 6.298784 5.772028 - 33 H 4.593907 4.037085 5.483207 7.654085 7.159756 - 34 O 8.686164 8.456264 7.919198 5.813233 5.453091 - 35 H 8.675016 8.457920 7.939128 5.866588 5.515693 - 36 H 9.057705 8.730915 8.343654 6.398183 5.921756 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.210456 0.000000 - 8 H 3.663020 0.970541 0.000000 - 9 H 3.034938 0.973621 1.530502 0.000000 - 10 O 4.826516 5.027693 4.645294 4.452149 0.000000 - 11 H 5.251862 5.050357 4.496770 4.614294 0.970463 - 12 H 5.360129 5.927963 5.561581 5.349805 0.969457 - 13 O 2.662913 5.339697 5.797288 4.754211 4.972078 - 14 H 2.325734 4.608392 4.999137 3.955853 4.103395 - 15 H 3.214828 5.999931 6.346940 5.436493 4.909380 - 16 O 2.332918 3.188816 3.396012 2.454171 2.935345 - 17 H 2.797079 3.564756 3.509636 2.949166 2.083512 - 18 H 3.221319 3.480551 3.687468 2.584767 2.891260 - 19 O 5.692378 3.722723 3.732167 4.689355 8.197033 - 20 H 5.574452 3.281464 3.080320 4.243208 7.515244 - 21 H 5.881773 3.704641 3.886602 4.619645 8.492305 - 22 O 3.393896 5.641999 5.869268 5.935883 7.244338 - 23 H 2.466900 4.708159 4.981633 4.969586 6.527130 - 24 H 3.653744 6.162056 6.505150 6.384391 7.785669 - 25 O 8.031526 7.717626 7.708641 8.607688 11.235779 - 26 H 7.835799 7.157801 7.138809 8.082369 10.920320 - 27 H 8.999778 8.609790 8.580804 9.515395 12.143734 - 28 O 5.777576 6.769629 6.900695 7.425194 9.477248 - 29 H 5.375296 5.989586 6.134775 6.704232 9.084756 - 30 H 5.093523 6.485835 6.638393 7.043199 8.834398 - 31 O 7.981997 6.558686 6.483631 7.527388 10.655426 - 32 H 7.195933 5.603763 5.529563 6.574534 9.783027 - 33 H 8.551383 6.988526 6.788727 7.961332 10.850917 - 34 O 5.093380 4.791321 4.809776 3.881003 2.834858 - 35 H 5.165887 4.923113 4.766689 4.103249 1.950950 - 36 H 5.761261 4.938577 4.921459 4.058890 3.443296 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.542745 0.000000 - 13 O 5.764190 5.156890 0.000000 - 14 H 4.883835 4.394215 0.982547 0.000000 - 15 H 5.716632 4.917865 0.969829 1.556939 0.000000 - 16 O 3.538570 3.581679 2.819263 1.857093 3.285297 - 17 H 2.660654 2.725367 3.300732 2.368752 3.513337 - 18 H 3.549201 3.573088 3.314112 2.357347 3.808321 - 19 O 7.950630 9.041966 8.297234 7.787269 8.896579 - 20 H 7.199945 8.376515 8.146224 7.542935 8.713491 - 21 H 8.305624 9.373431 8.390010 7.884112 9.070047 - 22 O 7.450959 7.568689 5.039122 5.177403 5.131660 - 23 H 6.755603 6.930741 4.399417 4.425559 4.616779 - 24 H 8.086781 8.077608 4.926082 5.237205 5.028967 - 25 O 10.988458 11.848450 10.521307 10.343349 10.875982 - 26 H 10.648222 11.590915 10.404653 10.155379 10.820268 - 27 H 11.866227 12.755558 11.485741 11.311910 11.835683 - 28 O 9.446163 9.933655 7.911658 7.932744 8.127949 - 29 H 9.029519 9.621052 7.698990 7.630813 8.009887 - 30 H 8.867741 9.238779 7.083380 7.150653 7.245761 - 31 O 10.317823 11.422399 10.627638 10.239734 11.134913 - 32 H 9.460057 10.574721 9.845918 9.413967 10.377541 - 33 H 10.432584 11.609527 11.212725 10.774567 11.683475 - 34 O 3.465964 3.402398 4.784938 3.897812 5.121910 - 35 H 2.557979 2.517146 4.985468 4.069701 5.177457 - 36 H 3.885945 4.067488 5.651471 4.760700 6.047962 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.975093 0.000000 - 18 H 0.985550 1.521252 0.000000 - 19 O 6.670297 6.890833 7.147360 0.000000 - 20 H 6.250048 6.383190 6.676094 0.972409 0.000000 - 21 H 6.779230 7.113228 7.164252 0.971731 1.547946 - 22 O 5.527835 5.615396 6.494624 6.140469 6.330092 - 23 H 4.640472 4.793613 5.594273 5.571770 5.698488 - 24 H 5.868729 6.062184 6.808308 6.751285 7.014894 - 25 O 9.807961 9.889068 10.586786 4.723113 5.372216 - 26 H 9.483042 9.589342 10.204029 3.916680 4.590280 - 27 H 10.763384 10.835031 11.533812 5.449411 6.100710 - 28 O 7.869608 7.955318 8.781358 5.375794 5.866148 - 29 H 7.399932 7.529641 8.268338 4.409337 4.934551 - 30 H 7.219871 7.292336 8.159593 5.663598 6.059415 - 31 O 9.296054 9.426788 9.882591 2.900140 3.529239 - 32 H 8.403827 8.549127 8.958816 1.931715 2.562251 - 33 H 9.729206 9.780628 10.298770 3.388734 3.807102 - 34 O 2.787929 2.845655 1.880007 8.468994 7.871902 - 35 H 2.847875 2.564922 2.163266 8.489751 7.832949 - 36 H 3.516184 3.603217 2.588377 8.542717 7.905334 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.643708 0.000000 - 23 H 6.013760 0.977209 0.000000 - 24 H 7.162335 0.970706 1.552480 0.000000 - 25 O 5.356514 6.149319 6.321434 6.642567 0.000000 - 26 H 4.523446 6.362747 6.385612 6.896568 0.978180 - 27 H 6.044577 7.055971 7.267425 7.524784 0.968568 - 28 O 6.004544 3.067864 3.539647 3.464666 3.316816 - 29 H 5.024961 3.209942 3.409784 3.690209 2.974955 - 30 H 6.274002 2.134367 2.725198 2.552100 4.246910 - 31 O 3.393612 7.268504 7.056103 7.861198 2.802926 - 32 H 2.490447 6.818600 6.494051 7.436352 3.334805 - 33 H 3.950100 7.848440 7.646839 8.508387 3.219921 - 34 O 8.440034 8.303926 7.422209 8.644872 12.199405 - 35 H 8.566424 8.176944 7.336979 8.595251 12.072638 - 36 H 8.450207 9.002911 8.093384 9.372324 12.518478 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.533400 0.000000 - 28 O 3.801510 4.132999 0.000000 - 29 H 3.225100 3.895525 0.980230 0.000000 - 30 H 4.657230 5.087090 0.974485 1.530591 0.000000 - 31 O 1.831969 3.122180 5.215516 4.430015 5.926954 - 32 H 2.389641 3.852252 5.144289 4.264420 5.729066 - 33 H 2.343959 3.383440 5.791842 5.061515 6.500611 - 34 O 11.756960 13.127188 10.558984 10.023823 9.954751 - 35 H 11.656997 12.993521 10.425540 9.925632 9.811723 - 36 H 12.011240 13.425912 11.094844 10.498356 10.549181 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.977512 0.000000 - 33 H 0.967711 1.553518 0.000000 - 34 O 11.266031 10.314644 11.595045 0.000000 - 35 H 11.204283 10.268370 11.472357 0.978564 0.000000 - 36 H 11.377564 10.411035 11.674621 0.967592 1.557597 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 7.01D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.565539 -0.286084 0.506175 - 2 1 0 2.503815 0.693915 0.546080 - 3 1 0 1.674335 -0.609489 0.716288 - 4 8 0 -0.782333 -1.048299 0.699486 - 5 1 0 -0.745880 -0.072388 0.666652 - 6 1 0 -1.739211 -1.226346 0.693995 - 7 8 0 -1.133361 1.924673 0.799136 - 8 1 0 -1.128632 2.297791 -0.096805 - 9 1 0 -2.077456 1.775647 0.984645 - 10 8 0 -4.953228 0.811603 -2.274525 - 11 1 0 -4.513269 1.392382 -2.915565 - 12 1 0 -5.529829 0.237531 -2.801610 - 13 8 0 -3.970349 -2.578743 1.227054 - 14 1 0 -4.016461 -1.670011 0.856275 - 15 1 0 -4.297817 -3.165693 0.527896 - 16 8 0 -3.644002 0.040722 0.237032 - 17 1 0 -3.766986 0.071590 -0.729782 - 18 1 0 -4.359364 0.642066 0.550004 - 19 8 0 2.532962 2.533975 0.585851 - 20 1 0 1.878172 2.958816 0.005902 - 21 1 0 2.375881 2.903802 1.470619 - 22 8 0 0.745921 -3.255039 -0.413729 - 23 1 0 0.229224 -2.495188 -0.081181 - 24 1 0 0.663333 -3.945270 0.263790 - 25 8 0 6.116024 -0.270874 -0.679963 - 26 1 0 5.801262 0.608572 -0.389557 - 27 1 0 7.065514 -0.143398 -0.822596 - 28 8 0 3.733297 -2.575849 -0.575207 - 29 1 0 3.537803 -1.682689 -0.221797 - 30 1 0 2.851986 -2.987522 -0.633836 - 31 8 0 5.354646 2.354367 -0.059637 - 32 1 0 4.395131 2.484133 0.074613 - 33 1 0 5.594281 2.903424 -0.819620 - 34 8 0 -5.887783 1.695347 0.251741 - 35 1 0 -5.806425 1.627044 -0.721040 - 36 1 0 -6.008067 2.634886 0.449303 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5110132 0.1447936 0.1225538 - Leave Link 202 at Mon Mar 18 18:07:35 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 809.9906595834 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3427 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.11D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 204 - GePol: Fraction of low-weight points (<1% of avg) = 5.95% - GePol: Cavity surface area = 425.523 Ang**2 - GePol: Cavity volume = 376.060 Ang**3 - Leave Link 301 at Mon Mar 18 18:07:35 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 4.06D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:07:36 2024, MaxMem= 13421772800 cpu: 10.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:07:36 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999735 -0.022057 0.002443 -0.006109 Ang= -2.64 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.436873715200 - Leave Link 401 at Mon Mar 18 18:07:37 2024, MaxMem= 13421772800 cpu: 24.8 elap: 1.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35232987. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1008. - Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2793 1159. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. - Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2375 105. - E= -917.213525891965 - DIIS: error= 3.58D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.213525891965 IErMin= 1 ErrMin= 3.58D-03 - ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.09D-02 - IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.524 Goal= None Shift= 0.000 - GapD= 0.524 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.66D-04 MaxDP=3.04D-02 OVMax= 4.09D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.66D-04 CP: 9.99D-01 - E= -917.230595603133 Delta-E= -0.017069711168 Rises=F Damp=F - DIIS: error= 6.87D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.230595603133 IErMin= 2 ErrMin= 6.87D-04 - ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 1.09D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03 - Coeff-Com: -0.372D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.370D-01 0.104D+01 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=1.14D-04 MaxDP=5.37D-03 DE=-1.71D-02 OVMax= 6.61D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.03D-04 CP: 1.00D+00 1.08D+00 - E= -917.230541813939 Delta-E= 0.000053789194 Rises=F Damp=F - DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.230595603133 IErMin= 2 ErrMin= 6.87D-04 - ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-04 BMatP= 2.38D-04 - IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 - Coeff-Com: -0.438D-01 0.634D+00 0.410D+00 - Coeff-En: 0.000D+00 0.552D+00 0.448D+00 - Coeff: -0.103D-01 0.571D+00 0.439D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=5.27D-05 MaxDP=3.36D-03 DE= 5.38D-05 OVMax= 4.22D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.58D-05 CP: 9.99D-01 1.09D+00 6.30D-01 - E= -917.230875727111 Delta-E= -0.000333913172 Rises=F Damp=F - DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.230875727111 IErMin= 4 ErrMin= 1.94D-04 - ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 2.38D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 - Coeff-Com: -0.110D-01 0.910D-01 0.182D+00 0.738D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.110D-01 0.909D-01 0.182D+00 0.738D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=6.31D-04 DE=-3.34D-04 OVMax= 7.46D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.81D-06 CP: 1.00D+00 1.10D+00 7.09D-01 9.36D-01 - E= -917.230886546069 Delta-E= -0.000010818958 Rises=F Damp=F - DIIS: error= 2.26D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.230886546069 IErMin= 5 ErrMin= 2.26D-05 - ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 1.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-02 0.338D-02 0.534D-01 0.309D+00 0.637D+00 - Coeff: -0.211D-02 0.338D-02 0.534D-01 0.309D+00 0.637D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=8.40D-05 DE=-1.08D-05 OVMax= 1.14D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.60D-06 CP: 1.00D+00 1.10D+00 7.14D-01 9.57D-01 7.98D-01 - E= -917.230886755138 Delta-E= -0.000000209068 Rises=F Damp=F - DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.230886755138 IErMin= 6 ErrMin= 1.34D-05 - ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.86D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.561D-03-0.115D-01 0.161D-02 0.555D-01 0.374D+00 0.580D+00 - Coeff: 0.561D-03-0.115D-01 0.161D-02 0.555D-01 0.374D+00 0.580D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=7.73D-07 MaxDP=3.36D-05 DE=-2.09D-07 OVMax= 3.80D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.50D-07 CP: 1.00D+00 1.10D+00 7.17D-01 9.63D-01 8.53D-01 - CP: 6.31D-01 - E= -917.230886835669 Delta-E= -0.000000080531 Rises=F Damp=F - DIIS: error= 4.56D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.230886835669 IErMin= 7 ErrMin= 4.56D-07 - ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-03-0.264D-02-0.469D-04 0.103D-01 0.787D-01 0.131D+00 - Coeff-Com: 0.783D+00 - Coeff: 0.142D-03-0.264D-02-0.469D-04 0.103D-01 0.787D-01 0.131D+00 - Coeff: 0.783D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=6.14D-08 MaxDP=3.32D-06 DE=-8.05D-08 OVMax= 3.14D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.47D-08 CP: 1.00D+00 1.10D+00 7.17D-01 9.63D-01 8.56D-01 - CP: 6.40D-01 9.85D-01 - E= -917.230886835735 Delta-E= -0.000000000066 Rises=F Damp=F - DIIS: error= 5.20D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.230886835735 IErMin= 7 ErrMin= 4.56D-07 - ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.84D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.319D-04-0.489D-03-0.198D-03 0.790D-03 0.106D-01 0.216D-01 - Coeff-Com: 0.453D+00 0.514D+00 - Coeff: 0.319D-04-0.489D-03-0.198D-03 0.790D-03 0.106D-01 0.216D-01 - Coeff: 0.453D+00 0.514D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.77D-08 MaxDP=1.80D-06 DE=-6.59D-11 OVMax= 1.74D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.75D-08 CP: 1.00D+00 1.10D+00 7.17D-01 9.63D-01 8.57D-01 - CP: 6.42D-01 1.02D+00 6.64D-01 - E= -917.230886835828 Delta-E= -0.000000000093 Rises=F Damp=F - DIIS: error= 7.77D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.230886835828 IErMin= 9 ErrMin= 7.77D-08 - ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.608D-05 0.149D-03-0.698D-04-0.102D-02-0.619D-02-0.877D-02 - Coeff-Com: 0.700D-01 0.189D+00 0.757D+00 - Coeff: -0.608D-05 0.149D-03-0.698D-04-0.102D-02-0.619D-02-0.877D-02 - Coeff: 0.700D-01 0.189D+00 0.757D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=6.41D-09 MaxDP=2.52D-07 DE=-9.33D-11 OVMax= 2.83D-07 - - Error on total polarization charges = 0.01858 - SCF Done: E(RB3LYP) = -917.230886836 A.U. after 9 cycles - NFock= 9 Conv=0.64D-08 -V/T= 2.0094 - KE= 9.086900086994D+02 PE=-3.783810560303D+03 EE= 1.147899005184D+03 - Leave Link 502 at Mon Mar 18 18:07:51 2024, MaxMem= 13421772800 cpu: 366.9 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:07:53 2024, MaxMem= 13421772800 cpu: 38.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:07:53 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:07:55 2024, MaxMem= 13421772800 cpu: 55.5 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.35319570D+00 6.44164960D+00-2.49655751D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003153237 -0.003127572 -0.002845806 - 2 1 -0.001842828 0.000952685 0.000687463 - 3 1 -0.001105502 0.000169227 -0.000213150 - 4 8 -0.000315302 0.001027693 0.001380449 - 5 1 0.004075442 0.000665843 -0.001163343 - 6 1 -0.002313893 -0.000541773 -0.000380315 - 7 8 -0.001727692 -0.000564946 0.001025403 - 8 1 0.000175914 0.000902028 0.000398289 - 9 1 -0.002050573 0.000057004 0.001015751 - 10 8 0.000520615 0.001068996 -0.002185604 - 11 1 0.000613522 0.000203738 0.000731033 - 12 1 -0.001144199 -0.001091344 0.001407407 - 13 8 -0.000128596 0.000419148 -0.000035750 - 14 1 0.000377111 0.000400826 0.000463330 - 15 1 0.000308616 0.000144351 -0.000241374 - 16 8 0.001813158 -0.000392792 -0.003504262 - 17 1 0.000227780 -0.000351113 0.002185896 - 18 1 -0.001546476 -0.000600374 0.000526568 - 19 8 0.001404972 0.000973102 0.000975886 - 20 1 -0.000650457 0.001050903 -0.000524963 - 21 1 -0.000248030 -0.000070960 -0.000063003 - 22 8 -0.002874019 0.003186649 0.002616492 - 23 1 0.001998477 -0.002122981 -0.002847896 - 24 1 0.001385425 -0.000650262 -0.000274627 - 25 8 -0.002349113 0.002627365 0.001625603 - 26 1 0.004067098 -0.001517791 -0.001282475 - 27 1 -0.001390895 0.001241113 0.000603418 - 28 8 -0.002316945 -0.001536596 0.000832010 - 29 1 -0.001003611 0.001491002 0.001634524 - 30 1 0.001031156 -0.002681485 -0.000820089 - 31 8 -0.000950729 0.000726827 -0.002082737 - 32 1 0.000784441 -0.002371344 -0.000971994 - 33 1 0.001923440 0.000158707 0.001420104 - 34 8 -0.001808299 -0.000236183 0.000259599 - 35 1 0.000099707 0.000352776 0.001093241 - 36 1 0.001807049 0.000037536 -0.001445079 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004075442 RMS 0.001519683 - Leave Link 716 at Mon Mar 18 18:07:55 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.013074886 RMS 0.001883415 - Search for a local minimum. - Step number 31 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .18834D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 30 31 - DE= -1.90D-03 DEPred=-2.15D-03 R= 8.82D-01 - TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 5.0454D+00 1.5336D+00 - Trust test= 8.82D-01 RLast= 5.11D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 - ITU= 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00032 0.00048 0.00064 0.00220 0.00332 - Eigenvalues --- 0.00366 0.00413 0.00439 0.00571 0.00619 - Eigenvalues --- 0.00646 0.00684 0.00719 0.00805 0.00833 - Eigenvalues --- 0.00894 0.00980 0.01023 0.01101 0.01168 - Eigenvalues --- 0.01262 0.01299 0.01421 0.01462 0.01562 - Eigenvalues --- 0.01710 0.01975 0.02302 0.02648 0.02939 - Eigenvalues --- 0.03061 0.03458 0.04032 0.04331 0.04847 - Eigenvalues --- 0.04855 0.05432 0.05706 0.05863 0.05975 - Eigenvalues --- 0.06178 0.06524 0.06621 0.07019 0.07193 - Eigenvalues --- 0.07409 0.08112 0.08256 0.09135 0.09161 - Eigenvalues --- 0.09778 0.09961 0.10897 0.11692 0.12203 - Eigenvalues --- 0.12931 0.13569 0.13807 0.14017 0.14540 - Eigenvalues --- 0.15162 0.15395 0.15618 0.15729 0.15987 - Eigenvalues --- 0.16029 0.16210 0.16252 0.16809 0.17260 - Eigenvalues --- 0.18266 0.18365 0.18972 0.20311 0.21831 - Eigenvalues --- 0.23861 0.40810 0.41389 0.42312 0.44044 - Eigenvalues --- 0.45548 0.49389 0.49749 0.50445 0.51427 - Eigenvalues --- 0.51808 0.52458 0.53068 0.53208 0.53330 - Eigenvalues --- 0.53367 0.53431 0.53447 0.53479 0.53743 - Eigenvalues --- 0.53833 0.54430 0.54813 0.60883 0.61073 - Eigenvalues --- 0.67618 1.39496 - RFO step: Lambda=-3.08040873D-03 EMin= 3.19354408D-04 - Quartic linear search produced a step of 0.02114. - Iteration 1 RMS(Cart)= 0.12176976 RMS(Int)= 0.01084537 - Iteration 2 RMS(Cart)= 0.02666912 RMS(Int)= 0.00201771 - Iteration 3 RMS(Cart)= 0.00520913 RMS(Int)= 0.00064920 - Iteration 4 RMS(Cart)= 0.00016513 RMS(Int)= 0.00064276 - Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00064276 - ITry= 1 IFail=0 DXMaxC= 9.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85713 0.00106 0.00015 0.00410 0.00396 1.86109 - R2 1.83506 -0.00296 0.00010 0.00352 0.00421 1.83927 - R3 3.49765 0.00265 0.00125 0.03771 0.03896 3.53661 - R4 3.47846 0.00287 -0.00047 -0.00852 -0.00924 3.46921 - R5 4.71601 -0.00219 0.00005 -0.02496 -0.02543 4.69058 - R6 4.73570 -0.00119 0.00080 -0.00613 -0.00462 4.73108 - R7 1.84653 0.00005 0.00003 0.00269 0.00297 1.84950 - R8 1.83930 0.00064 0.00007 0.00449 0.00456 1.84386 - R9 3.64780 -0.00031 -0.00028 -0.01962 -0.01920 3.62859 - R10 4.34614 -0.00506 -0.00121 -0.08431 -0.08484 4.26130 - R11 4.39500 -0.00076 0.00001 -0.01840 -0.01839 4.37661 - R12 4.40858 0.00133 0.00034 0.01207 0.01236 4.42094 - R13 1.83406 0.00064 0.00004 0.00397 0.00402 1.83808 - R14 1.83988 0.00184 0.00004 0.00646 0.00580 1.84568 - R15 7.03493 0.00116 0.00137 0.06580 0.06644 7.10136 - R16 5.82096 0.00024 0.00101 0.05935 0.06038 5.88134 - R17 1.83391 0.00091 -0.00004 0.00191 0.00186 1.83577 - R18 1.83201 0.00147 -0.00004 0.00249 0.00245 1.83446 - R19 3.93727 -0.00034 0.00010 -0.01187 -0.01172 3.92554 - R20 3.68676 -0.00027 0.00007 0.01807 0.01816 3.70493 - R21 4.75672 0.00062 0.00058 0.01480 0.01537 4.77209 - R22 1.85674 -0.00017 0.00012 0.00113 0.00125 1.85800 - R23 1.83271 -0.00035 0.00002 0.00015 0.00017 1.83288 - R24 4.45474 -0.00054 -0.00022 0.01297 0.01285 4.46759 - R25 1.84266 0.00185 -0.00004 0.00533 0.00531 1.84797 - R26 1.86242 -0.00071 0.00014 0.00127 0.00127 1.86368 - R27 4.08798 0.00011 -0.00108 -0.03214 -0.03326 4.05472 - R28 1.83759 -0.00118 0.00007 0.00044 0.00046 1.83805 - R29 1.83630 0.00098 0.00004 0.00228 0.00174 1.83805 - R30 3.65041 -0.00060 -0.00022 0.00356 0.00336 3.65377 - R31 4.70626 -0.00146 0.00052 0.02346 0.02419 4.73045 - R32 1.84666 0.00346 -0.00015 0.00165 0.00150 1.84816 - R33 1.83437 -0.00095 0.00003 0.00078 0.00081 1.83518 - R34 1.84849 0.00437 -0.00001 0.00745 0.00744 1.85593 - R35 1.83033 0.00122 0.00006 0.00869 0.00875 1.83907 - R36 6.26787 0.00050 0.00114 0.05491 0.05612 6.32399 - R37 5.62185 0.00201 0.00068 0.01722 0.01781 5.63967 - R38 1.85237 -0.00011 0.00004 -0.00001 0.00005 1.85241 - R39 1.84151 0.00210 -0.00007 0.00602 0.00595 1.84746 - R40 1.84723 0.00053 -0.00014 -0.00331 -0.00345 1.84378 - R41 1.82871 0.00230 -0.00016 0.00064 0.00048 1.82919 - R42 1.84922 0.00117 0.00003 0.00572 0.00575 1.85497 - R43 1.82848 0.00225 -0.00006 0.00488 0.00482 1.83331 - A1 1.83970 0.00423 -0.00015 -0.00049 -0.00162 1.83808 - A2 2.50045 0.00886 -0.00019 0.00949 0.00893 2.50938 - A3 1.89220 -0.01307 0.00029 -0.02410 -0.02371 1.86849 - A4 3.06063 0.00630 0.00019 0.02574 0.02846 3.08909 - A5 2.85971 0.00059 0.00032 -0.00084 -0.00101 2.85871 - A6 2.36168 -0.00051 -0.00030 -0.01349 -0.01397 2.34771 - A7 1.35706 -0.00049 0.00012 0.01259 0.01295 1.37001 - A8 3.13430 -0.00098 0.00041 -0.00110 -0.00080 3.13350 - A9 1.79177 0.00147 -0.00053 -0.01139 -0.01210 1.77967 - A10 1.95604 -0.00095 0.00010 -0.00649 -0.00676 1.94928 - A11 2.45953 -0.00205 -0.00042 -0.03789 -0.03811 2.42142 - A12 3.06565 0.00021 0.00026 0.01185 0.01192 3.07756 - A13 2.35244 0.00010 -0.00002 -0.01150 -0.01083 2.34161 - A14 0.82005 -0.00023 -0.00016 0.00301 0.00280 0.82284 - A15 1.81261 0.00083 -0.00022 -0.00219 -0.00260 1.81001 - A16 1.44989 -0.00072 0.00005 0.00481 0.00479 1.45469 - A17 3.00697 -0.00011 0.00013 -0.00344 -0.00303 3.00394 - A18 1.62730 0.00043 -0.00010 -0.01018 -0.01027 1.61703 - A19 1.08742 -0.00021 -0.00061 -0.02669 -0.02935 1.05807 - A20 1.83888 0.00010 0.00019 0.00411 0.00425 1.84313 - A21 2.03106 0.00024 0.00000 0.00636 0.00636 2.03742 - A22 2.06474 0.00027 -0.00028 -0.00876 -0.00904 2.05570 - A23 2.13106 -0.00049 -0.00011 -0.00022 -0.00034 2.13072 - A24 1.37666 -0.00000 -0.00034 -0.00149 -0.00183 1.37483 - A25 1.84611 -0.00036 0.00008 -0.00006 0.00002 1.84613 - A26 1.72826 -0.00051 -0.00032 -0.01763 -0.01773 1.71052 - A27 1.51703 0.00058 0.00024 0.00844 0.00856 1.52559 - A28 2.86860 -0.00007 0.00009 0.02005 0.02018 2.88878 - A29 1.89061 -0.00034 -0.00027 -0.02076 -0.02094 1.86967 - A30 2.60968 0.00047 0.00023 0.01526 0.01541 2.62509 - A31 1.77624 -0.00011 0.00004 0.00640 0.00638 1.78262 - A32 2.52902 -0.00036 0.00005 -0.00926 -0.00929 2.51972 - A33 0.84629 -0.00023 -0.00014 -0.00101 -0.00131 0.84498 - A34 2.23981 0.00022 0.00028 0.02327 0.02358 2.26339 - A35 2.18557 0.00025 -0.00007 0.00548 0.00541 2.19098 - A36 1.39187 0.00021 0.00010 0.00818 0.00633 1.39820 - A37 1.99675 -0.00007 0.00003 -0.00528 -0.00689 1.98986 - A38 1.97965 -0.00016 -0.00030 -0.00260 -0.00295 1.97671 - A39 1.55455 0.00115 -0.00011 -0.00975 -0.00829 1.54626 - A40 0.97944 -0.00018 -0.00029 -0.01332 -0.01327 0.96616 - A41 1.42116 -0.00051 -0.00007 -0.00313 -0.00321 1.41796 - A42 2.85899 0.00185 -0.00039 -0.00975 -0.01074 2.84825 - A43 1.84201 -0.00019 -0.00003 0.00035 0.00050 1.84251 - A44 2.09735 0.00061 -0.00016 0.00150 0.00060 2.09795 - A45 2.19374 0.00043 0.00031 0.01180 0.01150 2.20524 - A46 1.84460 -0.00221 0.00030 -0.00283 -0.00253 1.84207 - A47 1.96978 0.00034 0.00030 0.01236 0.00789 1.97767 - A48 1.81402 0.00089 -0.00029 0.00233 0.00199 1.81601 - A49 1.96519 0.00018 0.00022 0.00465 0.00476 1.96995 - A50 1.67305 0.00024 0.00032 0.00949 0.00988 1.68293 - A51 2.49866 -0.00099 0.00021 -0.00528 -0.00509 2.49357 - A52 2.77824 -0.00109 0.00004 -0.00948 -0.00952 2.76872 - A53 2.79746 -0.00155 -0.00062 -0.03459 -0.03519 2.76227 - A54 1.79902 -0.00176 -0.00011 -0.01395 -0.01434 1.78468 - A55 1.72919 0.01021 -0.00065 -0.02448 -0.02525 1.70393 - A56 2.77654 -0.00943 0.00036 0.00134 0.00157 2.77812 - A57 1.85002 -0.00111 0.00054 0.00675 0.00729 1.85731 - A58 2.97419 0.00067 0.00044 0.02447 0.02364 2.99783 - A59 2.67973 -0.00001 0.00069 0.03151 0.03029 2.71002 - A60 1.85572 0.00090 -0.00010 0.00001 -0.00010 1.85562 - A61 1.55580 0.00023 0.00035 -0.00026 0.00001 1.55582 - A62 2.60041 -0.00004 -0.00010 -0.00556 -0.00570 2.59471 - A63 1.73230 0.00020 0.00016 -0.00173 -0.00164 1.73066 - A64 2.62466 -0.00026 -0.00017 -0.00525 -0.00547 2.61920 - A65 1.05101 -0.00027 -0.00044 -0.00534 -0.00575 1.04527 - A66 3.74781 0.00053 -0.00043 -0.01788 -0.01886 3.72895 - A67 3.12274 -0.00014 0.00048 0.00991 0.01296 3.13570 - A68 2.65172 -0.00099 -0.00184 -0.14545 -0.14679 2.50494 - A69 3.22596 0.00047 -0.00184 -0.06232 -0.06273 3.16323 - D1 3.13917 -0.00057 0.00039 -0.01783 -0.01630 3.12287 - D2 -0.41247 -0.00418 0.00028 -0.08343 -0.08304 -0.49551 - D3 1.01536 0.00215 -0.00109 -0.00680 -0.00810 1.00726 - D4 2.48787 0.00167 -0.00233 -0.05931 -0.06192 2.42595 - D5 -1.87220 0.00009 -0.00094 0.02700 0.02550 -1.84670 - D6 -0.39969 -0.00039 -0.00218 -0.02551 -0.02833 -0.42802 - D7 0.42138 -0.00001 -0.00009 0.11081 0.11128 0.53267 - D8 -2.63963 0.00095 -0.00020 0.09368 0.09372 -2.54591 - D9 -3.13726 -0.00124 -0.00026 0.04746 0.04696 -3.09031 - D10 0.08491 -0.00028 -0.00037 0.03032 0.02939 0.11430 - D11 2.96568 -0.00077 0.00009 -0.07515 -0.07464 2.89104 - D12 2.17616 -0.00075 0.00041 -0.06819 -0.06733 2.10883 - D13 -1.99264 -0.00119 0.00015 -0.07390 -0.07430 -2.06694 - D14 0.02949 -0.00203 0.00064 -0.06326 -0.06185 -0.03236 - D15 -0.89333 -0.00004 0.00015 0.09122 0.09079 -0.80255 - D16 2.36256 -0.00074 -0.00064 -0.03183 -0.03266 2.32990 - D17 0.47540 -0.00049 -0.00212 -0.05443 -0.05682 0.41858 - D18 -2.86349 -0.00073 -0.00157 -0.12567 -0.12696 -2.99045 - D19 0.27725 -0.00084 -0.00150 -0.12488 -0.12604 0.15121 - D20 1.30930 -0.00016 -0.00063 0.00799 0.00727 1.31658 - D21 -3.01801 -0.00060 -0.00146 -0.03988 -0.04145 -3.05946 - D22 -1.71780 -0.00083 -0.00143 -0.11525 -0.11637 -1.83418 - D23 0.23807 -0.00127 -0.00227 -0.16311 -0.16510 0.07298 - D24 1.91366 0.00017 0.00040 0.03020 0.03041 1.94407 - D25 -2.41365 -0.00028 -0.00044 -0.01766 -0.01831 -2.43196 - D26 -1.23720 0.00064 -0.00139 0.00306 0.00121 -1.23599 - D27 -1.55406 0.00012 -0.00062 -0.08758 -0.08834 -1.64240 - D28 3.05839 -0.00074 0.00152 0.03751 0.03819 3.09659 - D29 -1.07816 -0.00032 -0.00103 -0.06955 -0.07061 -1.14877 - D30 1.80936 -0.00036 -0.00096 -0.05117 -0.05212 1.75725 - D31 -3.10085 0.00028 -0.00001 -0.01184 -0.01187 -3.11273 - D32 -0.21333 0.00024 0.00006 0.00654 0.00662 -0.20671 - D33 1.42532 -0.00023 -0.00026 -0.02428 -0.02468 1.40064 - D34 -1.55153 -0.00043 -0.00021 -0.03386 -0.03424 -1.58577 - D35 -1.81259 0.00001 0.00001 -0.01084 -0.01085 -1.82344 - D36 1.49374 -0.00019 0.00006 -0.02042 -0.02041 1.47334 - D37 2.99887 -0.00005 -0.00007 -0.00976 -0.00955 2.98932 - D38 -0.08248 0.00001 -0.00002 -0.00730 -0.00715 -0.08963 - D39 1.91457 0.00128 0.00017 0.07217 0.07388 1.98845 - D40 -1.68849 0.00124 -0.00068 0.06419 0.06507 -1.62342 - D41 -1.92954 0.00040 0.00002 0.04112 0.04197 -1.88757 - D42 0.31925 0.00023 0.00017 0.03562 0.03592 0.35517 - D43 2.33187 0.00049 0.00033 0.04507 0.04580 2.37767 - D44 -1.10930 0.00075 0.00143 0.06615 0.06733 -1.04197 - D45 1.66264 0.00039 0.00087 0.04886 0.05057 1.71320 - D46 -2.37176 0.00021 0.00102 0.04336 0.04452 -2.32724 - D47 -0.35914 0.00047 0.00118 0.05281 0.05440 -0.30474 - D48 2.48288 0.00073 0.00228 0.07389 0.07593 2.55881 - D49 0.39576 0.00039 0.00024 0.04447 0.04484 0.44060 - D50 2.08482 0.00009 -0.00052 -0.01811 -0.01866 2.06616 - D51 -1.90673 -0.00002 -0.00033 -0.00334 -0.00366 -1.91039 - D52 0.05640 -0.00021 -0.00004 -0.00781 -0.00786 0.04854 - D53 -1.99761 -0.00022 0.00007 -0.00990 -0.00982 -2.00743 - D54 -2.14460 -0.00018 0.00004 -0.00849 -0.00844 -2.15304 - D55 -0.00625 0.00006 -0.00012 -0.00365 -0.00373 -0.00998 - D56 -0.15324 0.00009 -0.00014 -0.00224 -0.00235 -0.15559 - D57 -1.95148 0.00013 -0.00009 0.00472 0.00452 -1.94696 - D58 2.38697 -0.00010 0.00004 0.00792 0.00808 2.39505 - D59 0.51135 -0.00024 -0.00017 -0.01371 -0.01390 0.49745 - D60 2.36814 -0.00016 -0.00054 -0.02240 -0.02300 2.34514 - D61 2.48304 -0.00015 -0.00038 -0.02220 -0.02255 2.46050 - D62 -1.94335 -0.00007 -0.00076 -0.03090 -0.03164 -1.97499 - D63 -3.12819 -0.00002 0.00033 0.01240 0.01275 -3.11544 - D64 -0.07167 0.00015 0.00033 0.01941 0.01966 -0.05200 - D65 -1.28873 0.00025 -0.00012 0.01716 0.01705 -1.27168 - D66 3.02413 0.00020 -0.00051 -0.01121 -0.01169 3.01245 - D67 2.01256 0.00007 -0.00005 0.00920 0.00902 2.02158 - D68 0.04224 0.00002 -0.00044 -0.01917 -0.01972 0.02252 - D69 -1.09279 -0.00001 0.00055 0.00677 0.00741 -1.08538 - D70 -0.78121 0.00032 0.00052 0.00743 0.00803 -0.77318 - D71 1.96176 -0.00001 0.00050 0.00653 0.00711 1.96888 - D72 -0.01813 -0.00011 0.00044 0.01698 0.01735 -0.00078 - D73 0.29344 0.00023 0.00040 0.01764 0.01796 0.31141 - D74 3.03642 -0.00011 0.00039 0.01674 0.01705 3.05347 - D75 0.87907 0.00007 -0.00022 -0.00776 -0.00878 0.87029 - D76 -0.12117 -0.00015 -0.00007 -0.01324 -0.01327 -0.13444 - D77 -1.30960 0.00047 0.00016 -0.00119 -0.00085 -1.31045 - D78 2.69545 0.00190 -0.00045 -0.02338 -0.02411 2.67133 - D79 -0.89577 0.00008 0.00236 0.09573 0.09695 -0.79882 - D80 -1.69918 -0.00027 0.00097 0.06983 0.07104 -1.62814 - D81 -2.95421 -0.00076 0.00245 0.10792 0.11034 -2.84387 - D82 1.86466 -0.00025 -0.00042 0.02627 0.02631 1.89097 - D83 0.61133 -0.00087 -0.00145 -0.05166 -0.05303 0.55830 - D84 -2.66675 0.00036 -0.00004 -0.02943 -0.02938 -2.69613 - D85 -0.06420 -0.00113 -0.00230 -0.03073 -0.03311 -0.09731 - D86 2.76315 -0.00030 -0.00177 -0.00619 -0.00801 2.75515 - D87 0.14704 0.00049 0.00073 0.03148 0.03185 0.17889 - D88 3.13840 -0.00073 0.00151 0.05203 0.05212 -3.09267 - D89 -2.34230 0.00081 0.00354 0.15293 0.15789 -2.18440 - D90 2.45348 -0.00021 0.00007 -0.00093 -0.00087 2.45261 - D91 -3.11228 0.00020 -0.00036 -0.00818 -0.00850 -3.12078 - D92 2.28394 -0.00020 0.00000 0.00018 0.00016 2.28410 - Item Value Threshold Converged? - Maximum Force 0.013075 0.000450 NO - RMS Force 0.001883 0.000300 NO - Maximum Displacement 0.994013 0.001800 NO - RMS Displacement 0.151753 0.001200 NO - Predicted change in Energy=-2.035129D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:07:55 2024, MaxMem= 13421772800 cpu: 2.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.079259 3.523347 -0.499863 - 2 1 0 -0.123838 3.551362 -0.737165 - 3 1 0 -1.357030 2.604347 -0.659856 - 4 8 0 -1.552929 0.130455 -0.609453 - 5 1 0 -0.584896 0.247942 -0.693084 - 6 1 0 -1.637771 -0.841361 -0.588913 - 7 8 0 1.342927 -0.042560 -0.970869 - 8 1 0 1.853159 0.068812 -0.150293 - 9 1 0 1.250306 -1.011103 -1.056126 - 10 8 0 1.491569 -3.773142 1.588542 - 11 1 0 2.192788 -3.267279 2.031383 - 12 1 0 1.162554 -4.399970 2.252767 - 13 8 0 -2.868777 -3.169614 -0.758314 - 14 1 0 -1.889115 -3.141895 -0.679614 - 15 1 0 -3.189778 -3.546226 0.075867 - 16 8 0 -0.107769 -2.611066 -0.571419 - 17 1 0 0.211129 -2.706909 0.348047 - 18 1 0 0.441808 -3.274336 -1.051696 - 19 8 0 1.657160 3.697489 -1.157829 - 20 1 0 2.236672 3.119517 -0.632310 - 21 1 0 1.850876 3.485965 -2.087229 - 22 8 0 -3.486326 1.409872 1.129467 - 23 1 0 -2.825827 0.978499 0.551408 - 24 1 0 -4.342025 1.279808 0.689057 - 25 8 0 -1.227210 7.060732 0.664984 - 26 1 0 -0.396838 6.843777 0.187526 - 27 1 0 -1.192477 8.027390 0.772122 - 28 8 0 -3.192936 4.393258 1.133656 - 29 1 0 -2.392023 4.314559 0.573974 - 30 1 0 -3.433604 3.457754 1.284248 - 31 8 0 1.373927 6.538285 -0.634320 - 32 1 0 1.547335 5.586344 -0.759635 - 33 1 0 2.120128 6.887722 -0.126353 - 34 8 0 1.681694 -4.657662 -1.108949 - 35 1 0 1.900842 -4.567945 -0.156333 - 36 1 0 2.528092 -4.678187 -1.582623 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.984848 0.000000 - 3 H 0.973301 1.556784 0.000000 - 4 O 3.427548 3.709611 2.482148 0.000000 - 5 H 3.318133 3.335731 2.479908 0.978716 0.000000 - 6 H 4.401198 4.648654 3.457854 0.975729 1.518544 - 7 O 4.336419 3.888740 3.793761 2.923446 1.969279 - 8 H 4.544787 4.047356 4.122367 3.437450 2.504161 - 9 H 5.128112 4.775573 4.475122 3.059542 2.254985 - 10 O 8.013072 7.852821 7.337723 5.416476 5.068198 - 11 H 7.951484 7.715276 7.370208 5.705173 5.243570 - 12 H 8.682261 8.591751 7.993256 6.007571 5.773622 - 13 O 6.932885 7.259935 5.969397 3.555850 4.110967 - 14 H 6.716668 6.922370 5.770858 3.290322 3.632101 - 15 H 7.400313 7.774109 6.459862 4.082515 4.666091 - 16 O 6.211275 6.164677 5.363675 3.099334 2.901099 - 17 H 6.418733 6.360491 5.628893 3.475534 3.232453 - 18 H 6.987608 6.856314 6.160218 3.970788 3.686348 - 19 O 2.819793 1.835829 3.244731 4.830022 4.140312 - 20 H 3.343055 2.401977 3.630545 4.826602 4.026274 - 21 H 3.332690 2.392999 3.620126 5.002915 4.285023 - 22 O 3.593809 4.401888 3.026937 2.898064 3.618020 - 23 H 3.260663 3.947251 2.503579 1.920168 2.665379 - 24 H 4.134325 4.998717 3.533293 3.284235 4.134136 - 25 O 3.727178 3.936894 4.650959 7.054008 6.976463 - 26 H 3.458823 3.430682 4.428632 6.858601 6.657017 - 27 H 4.681577 4.843012 5.611330 8.024977 7.939509 - 28 O 2.809407 3.691629 3.128488 4.888716 5.227093 - 29 H 1.871494 2.728776 2.349121 4.428465 4.626934 - 30 H 2.954708 3.879359 2.969849 4.265438 4.725238 - 31 O 3.889222 3.342990 4.789013 7.044670 6.588540 - 32 H 3.349989 2.633339 4.163844 6.277014 5.748858 - 33 H 4.657747 4.066912 5.542793 7.706192 7.192011 - 34 O 8.655793 8.413457 7.884943 5.799858 5.419901 - 35 H 8.629486 8.388078 7.893608 5.848830 5.446078 - 36 H 9.024993 8.687520 8.305479 6.381601 5.894804 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.109427 0.000000 - 8 H 3.634198 0.972669 0.000000 - 9 H 2.930544 0.976690 1.533030 0.000000 - 10 O 4.809305 4.526579 4.232599 3.831622 0.000000 - 11 H 5.236813 4.487158 4.000570 3.938440 0.971449 - 12 H 5.346089 5.423226 5.120707 4.737182 0.970752 - 13 O 2.639097 5.249961 5.757931 4.659903 4.988446 - 14 H 2.316000 4.487404 4.959176 3.812872 4.119711 - 15 H 3.188566 5.823809 6.208934 5.236659 4.924904 - 16 O 2.339459 2.976794 3.347287 2.153877 2.928093 - 17 H 2.788654 3.181078 3.263316 2.434614 2.077307 - 18 H 3.233912 3.356028 3.739127 2.403312 2.884728 - 19 O 5.637499 3.757880 3.771053 4.727231 7.961174 - 20 H 5.540915 3.303352 3.112270 4.267852 7.279842 - 21 H 5.756854 3.735608 3.927934 4.652686 8.144632 - 22 O 3.382017 5.462843 5.652108 5.750966 7.200959 - 23 H 2.454322 4.553944 4.817969 4.812228 6.503355 - 24 H 3.666818 6.068171 6.367993 6.290318 7.769955 - 25 O 8.011485 7.729061 7.683769 8.617124 11.207923 - 26 H 7.823306 7.196548 7.146801 8.121508 10.874184 - 27 H 8.983621 8.636573 8.571215 9.539604 12.129435 - 28 O 5.725995 6.684278 6.768489 7.331076 9.425582 - 29 H 5.338980 5.943137 6.047520 6.654807 9.028983 - 30 H 5.021567 6.336640 6.441483 6.883825 8.754186 - 31 O 7.970669 6.589518 6.505231 7.562173 10.548956 - 32 H 7.175614 5.636574 5.559495 6.610782 9.649715 - 33 H 8.606654 7.024675 6.824177 8.000782 10.816190 - 34 O 5.084628 4.629578 4.825762 3.672367 2.845168 - 35 H 5.157164 4.631830 4.637006 3.726117 1.960562 - 36 H 5.750053 4.823680 5.004108 3.918857 3.456845 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.547055 0.000000 - 13 O 5.780258 5.179963 0.000000 - 14 H 4.901750 4.415235 0.983209 0.000000 - 15 H 5.733573 4.940705 0.969916 1.557550 0.000000 - 16 O 3.535216 3.576301 2.823131 1.861902 3.285161 - 17 H 2.659813 2.720226 3.305140 2.378302 3.513503 - 18 H 3.545610 3.564548 3.325209 2.364146 3.812314 - 19 O 7.678930 8.800320 8.234125 7.718933 8.802626 - 20 H 6.920140 8.125274 8.101521 7.498641 8.624384 - 21 H 7.917461 9.027587 8.266672 7.739344 8.918458 - 22 O 7.412255 7.525168 4.991671 5.151936 5.075523 - 23 H 6.738208 6.908671 4.350179 4.401191 4.564180 - 24 H 8.073514 8.062597 4.905375 5.238463 4.999429 - 25 O 10.965001 11.814386 10.458514 10.312113 10.803070 - 26 H 10.599029 11.537710 10.357272 10.133729 10.759421 - 27 H 11.858133 12.734903 11.424758 11.284758 11.765312 - 28 O 9.407219 9.876415 7.802671 7.859162 8.009641 - 29 H 8.979354 9.560145 7.616766 7.577803 7.916848 - 30 H 8.800032 9.154590 6.957952 7.056739 7.111637 - 31 O 10.194390 11.314830 10.595244 10.215448 11.091850 - 32 H 9.305538 10.437868 9.806571 9.380711 10.321925 - 33 H 10.381963 11.575368 11.244490 10.815421 11.709111 - 34 O 3.472184 3.411312 4.800419 3.902891 5.135204 - 35 H 2.561848 2.525282 5.006693 4.083039 5.197329 - 36 H 3.894114 4.080725 5.664051 4.763122 6.060195 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977905 0.000000 - 18 H 0.986220 1.527896 0.000000 - 19 O 6.576984 6.736095 7.077760 0.000000 - 20 H 6.191905 6.245891 6.654230 0.972654 0.000000 - 21 H 6.580863 6.853542 6.982799 0.972652 1.549166 - 22 O 5.520471 5.588352 6.490726 6.076213 6.227314 - 23 H 4.640426 4.779820 5.597677 5.514669 5.622636 - 24 H 5.886988 6.061470 6.830484 6.726544 6.957715 - 25 O 9.814557 9.878061 10.608782 4.790997 5.405056 - 26 H 9.489658 9.571363 10.228157 3.990992 4.634395 - 27 H 10.777682 10.833980 11.564005 5.531111 6.149692 - 28 O 7.841307 7.913104 8.762371 5.409107 5.849932 - 29 H 7.382006 7.491892 8.262247 4.446999 4.930320 - 30 H 7.164862 7.222439 8.111504 5.651292 5.994967 - 31 O 9.268765 9.369672 9.865626 2.902483 3.525948 - 32 H 8.364946 8.472924 8.934156 1.933493 2.564495 - 33 H 9.766708 9.794196 10.341201 3.384652 3.803807 - 34 O 2.771223 2.844440 1.858544 8.355330 7.811511 - 35 H 2.834818 2.563783 2.145665 8.329452 7.709501 - 36 H 3.499041 3.603018 2.570070 8.431543 7.860801 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.568335 0.000000 - 23 H 5.926327 0.978005 0.000000 - 24 H 7.136310 0.971133 1.551964 0.000000 - 25 O 5.461525 6.103406 6.289837 6.566714 0.000000 - 26 H 4.636985 6.321353 6.358764 6.839136 0.982117 - 27 H 6.169476 7.012915 7.239020 7.446906 0.973196 - 28 O 6.052878 2.997780 3.483442 3.348379 3.346514 - 29 H 5.076491 3.153296 3.364223 3.609081 2.984383 - 30 H 6.268444 2.054399 2.655778 2.433707 4.270025 - 31 O 3.413954 7.282418 7.067893 7.878770 2.954159 - 32 H 2.503245 6.808036 6.486572 7.438381 3.449849 - 33 H 3.935668 7.938277 7.735681 8.594941 3.443954 - 34 O 8.203921 8.278521 7.405460 8.647056 12.203661 - 35 H 8.282290 8.149181 7.321566 8.595597 12.070021 - 36 H 8.207718 8.977367 8.075681 9.373193 12.528218 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.541342 0.000000 - 28 O 3.836453 4.164067 0.000000 - 29 H 3.244541 3.906825 0.980256 0.000000 - 30 H 4.678664 5.115319 0.977633 1.524302 0.000000 - 31 O 1.975946 3.283587 5.346318 4.537324 6.023531 - 32 H 2.501611 3.976375 5.241963 4.349078 5.789482 - 33 H 2.536843 3.616553 6.003218 5.241291 6.678205 - 34 O 11.759432 13.141912 10.521904 9.996407 9.887045 - 35 H 11.645813 13.002812 10.388158 9.892468 9.743892 - 36 H 12.018498 13.446901 11.063429 10.475110 10.485910 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.975687 0.000000 - 33 H 0.967963 1.556510 0.000000 - 34 O 11.210229 10.250841 11.595414 0.000000 - 35 H 11.128992 10.178336 11.457805 0.981607 0.000000 - 36 H 11.315503 10.344070 11.664365 0.970143 1.562018 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.19D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.573214 -0.268080 0.515529 - 2 1 0 2.493464 0.713452 0.528209 - 3 1 0 1.683969 -0.601025 0.729319 - 4 8 0 -0.752961 -1.072265 0.710292 - 5 1 0 -0.740375 -0.103590 0.571026 - 6 1 0 -1.709407 -1.265183 0.703901 - 7 8 0 -1.240058 1.793441 0.398835 - 8 1 0 -1.157681 2.113401 -0.516001 - 9 1 0 -2.195687 1.617334 0.497233 - 10 8 0 -4.885142 0.949615 -2.148956 - 11 1 0 -4.442309 1.583137 -2.737397 - 12 1 0 -5.453241 0.412146 -2.724064 - 13 8 0 -3.899668 -2.672487 1.136437 - 14 1 0 -3.972539 -1.739161 0.835949 - 15 1 0 -4.214667 -3.213398 0.395541 - 16 8 0 -3.628571 0.018319 0.326413 - 17 1 0 -3.729039 0.108051 -0.642170 - 18 1 0 -4.360326 0.586640 0.664312 - 19 8 0 2.438809 2.548464 0.531291 - 20 1 0 1.819631 2.927066 -0.116270 - 21 1 0 2.179635 2.923530 1.390481 - 22 8 0 0.775223 -3.197901 -0.532728 - 23 1 0 0.259322 -2.474732 -0.123623 - 24 1 0 0.722226 -3.940435 0.090918 - 25 8 0 6.140727 -0.288950 -0.563485 - 26 1 0 5.823217 0.599241 -0.289881 - 27 1 0 7.101232 -0.174036 -0.669956 - 28 8 0 3.710034 -2.589032 -0.586100 - 29 1 0 3.530516 -1.695610 -0.224892 - 30 1 0 2.810041 -2.958277 -0.683242 - 31 8 0 5.308391 2.465964 0.103388 - 32 1 0 4.340104 2.558221 0.180043 - 33 1 0 5.593018 3.111170 -0.559672 - 34 8 0 -5.867273 1.648509 0.428242 - 35 1 0 -5.771804 1.654454 -0.548694 - 36 1 0 -5.991096 2.572808 0.695668 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5176961 0.1472790 0.1234440 - Leave Link 202 at Mon Mar 18 18:07:55 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 814.0819706248 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3396 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.35D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 186 - GePol: Fraction of low-weight points (<1% of avg) = 5.48% - GePol: Cavity surface area = 424.141 Ang**2 - GePol: Cavity volume = 374.179 Ang**3 - Leave Link 301 at Mon Mar 18 18:07:55 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.36D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:07:56 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:07:56 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999944 -0.010095 0.001053 -0.003140 Ang= -1.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.435821413803 - Leave Link 401 at Mon Mar 18 18:07:57 2024, MaxMem= 13421772800 cpu: 23.8 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34598448. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1535. - Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2140 82. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1535. - Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3220 696. - E= -917.219058437597 - DIIS: error= 2.60D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.219058437597 IErMin= 1 ErrMin= 2.60D-03 - ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-03 BMatP= 8.80D-03 - IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.17D-04 MaxDP=2.23D-02 OVMax= 2.97D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.17D-04 CP: 1.00D+00 - E= -917.232811411358 Delta-E= -0.013752973761 Rises=F Damp=F - DIIS: error= 4.61D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.232811411358 IErMin= 2 ErrMin= 4.61D-04 - ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 8.80D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 - Coeff-Com: -0.425D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.423D-01 0.104D+01 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=9.29D-05 MaxDP=3.07D-03 DE=-1.38D-02 OVMax= 4.57D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 8.44D-05 CP: 1.00D+00 1.06D+00 - E= -917.232851775503 Delta-E= -0.000040364145 Rises=F Damp=F - DIIS: error= 7.24D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.232851775503 IErMin= 2 ErrMin= 4.61D-04 - ErrMax= 7.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 1.42D-04 - IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 - Coeff-Com: -0.401D-01 0.606D+00 0.434D+00 - Coeff-En: 0.000D+00 0.414D+00 0.586D+00 - Coeff: -0.109D-01 0.466D+00 0.545D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=4.33D-05 MaxDP=2.66D-03 DE=-4.04D-05 OVMax= 2.86D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.40D-05 CP: 1.00D+00 1.07D+00 6.98D-01 - E= -917.232984269842 Delta-E= -0.000132494339 Rises=F Damp=F - DIIS: error= 2.75D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.232984269842 IErMin= 4 ErrMin= 2.75D-04 - ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 1.42D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 - Coeff-Com: -0.993D-02 0.853D-01 0.301D+00 0.624D+00 - Coeff-En: 0.000D+00 0.000D+00 0.136D+00 0.864D+00 - Coeff: -0.991D-02 0.851D-01 0.301D+00 0.624D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=1.30D-05 MaxDP=7.70D-04 DE=-1.32D-04 OVMax= 8.53D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.90D-06 CP: 1.00D+00 1.07D+00 8.11D-01 7.80D-01 - E= -917.233008763224 Delta-E= -0.000024493381 Rises=F Damp=F - DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.233008763224 IErMin= 5 ErrMin= 1.61D-05 - ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 3.45D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.968D-03-0.222D-02 0.680D-01 0.183D+00 0.752D+00 - Coeff: -0.968D-03-0.222D-02 0.680D-01 0.183D+00 0.752D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=1.63D-06 MaxDP=9.22D-05 DE=-2.45D-05 OVMax= 1.09D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.27D-06 CP: 1.00D+00 1.07D+00 8.19D-01 7.99D-01 8.84D-01 - E= -917.233008803529 Delta-E= -0.000000040305 Rises=F Damp=F - DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.233008803529 IErMin= 6 ErrMin= 1.47D-05 - ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 1.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.504D-03-0.102D-01 0.786D-02 0.413D-01 0.480D+00 0.480D+00 - Coeff: 0.504D-03-0.102D-01 0.786D-02 0.413D-01 0.480D+00 0.480D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=6.72D-07 MaxDP=4.20D-05 DE=-4.03D-08 OVMax= 4.89D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.09D-07 CP: 1.00D+00 1.07D+00 8.21D-01 8.01D-01 9.26D-01 - CP: 5.41D-01 - E= -917.233008872610 Delta-E= -0.000000069081 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.233008872610 IErMin= 7 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-11 BMatP= 9.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.105D-03-0.190D-02 0.485D-03 0.516D-02 0.768D-01 0.824D-01 - Coeff-Com: 0.837D+00 - Coeff: 0.105D-03-0.190D-02 0.485D-03 0.516D-02 0.768D-01 0.824D-01 - Coeff: 0.837D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=5.27D-08 MaxDP=2.56D-06 DE=-6.91D-08 OVMax= 2.93D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.66D-08 CP: 1.00D+00 1.07D+00 8.21D-01 8.02D-01 9.29D-01 - CP: 5.48D-01 1.03D+00 - E= -917.233008872639 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 3.49D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.233008872639 IErMin= 7 ErrMin= 3.20D-07 - ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 9.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-04-0.308D-03-0.360D-03-0.295D-03 0.653D-02 0.950D-02 - Coeff-Com: 0.494D+00 0.491D+00 - Coeff: 0.218D-04-0.308D-03-0.360D-03-0.295D-03 0.653D-02 0.950D-02 - Coeff: 0.494D+00 0.491D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=2.37D-08 MaxDP=1.61D-06 DE=-2.93D-11 OVMax= 1.68D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.47D-08 CP: 1.00D+00 1.07D+00 8.21D-01 8.02D-01 9.29D-01 - CP: 5.49D-01 1.07D+00 6.41D-01 - E= -917.233008872705 Delta-E= -0.000000000066 Rises=F Damp=F - DIIS: error= 5.83D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.233008872705 IErMin= 9 ErrMin= 5.83D-08 - ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 8.77D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.518D-05 0.130D-03-0.209D-03-0.806D-03-0.765D-02-0.716D-02 - Coeff-Com: 0.891D-01 0.190D+00 0.737D+00 - Coeff: -0.518D-05 0.130D-03-0.209D-03-0.806D-03-0.765D-02-0.716D-02 - Coeff: 0.891D-01 0.190D+00 0.737D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=4.93D-09 MaxDP=2.43D-07 DE=-6.61D-11 OVMax= 2.63D-07 - - Error on total polarization charges = 0.01884 - SCF Done: E(RB3LYP) = -917.233008873 A.U. after 9 cycles - NFock= 9 Conv=0.49D-08 -V/T= 2.0095 - KE= 9.086341786683D+02 PE=-3.791871603957D+03 EE= 1.151922445791D+03 - Leave Link 502 at Mon Mar 18 18:08:11 2024, MaxMem= 13421772800 cpu: 361.0 elap: 14.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 266 - Leave Link 701 at Mon Mar 18 18:08:13 2024, MaxMem= 13421772800 cpu: 39.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:08:13 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:08:15 2024, MaxMem= 13421772800 cpu: 56.0 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.40335260D+00 6.46168709D+00-2.62773554D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003452145 -0.004526419 -0.003020034 - 2 1 -0.003626044 0.000528063 0.001066341 - 3 1 -0.000262207 0.001934100 -0.000181655 - 4 8 -0.000079660 -0.001332061 0.001716765 - 5 1 0.004141811 0.001041420 -0.000168879 - 6 1 -0.003609762 0.001673218 -0.001026213 - 7 8 0.001879128 -0.000636121 0.002835413 - 8 1 -0.000890642 0.001983742 -0.001283315 - 9 1 -0.005136221 0.000276970 -0.000328603 - 10 8 0.000669622 0.001020204 -0.001804108 - 11 1 -0.000119416 -0.000683371 0.000726315 - 12 1 -0.000407104 -0.000070239 0.000820939 - 13 8 0.001028594 0.000562407 -0.000021054 - 14 1 -0.000872594 0.000371184 0.000460151 - 15 1 0.000375451 0.000131212 -0.000281582 - 16 8 0.004171106 0.001018366 -0.000889238 - 17 1 -0.001055087 -0.002019626 0.000275974 - 18 1 -0.001423621 -0.001285879 0.000471528 - 19 8 0.001664791 0.000586623 0.000100281 - 20 1 -0.000674835 0.001141332 -0.000876745 - 21 1 -0.000341812 0.000163055 0.000831321 - 22 8 -0.003818701 0.002694479 0.002140667 - 23 1 0.002659302 -0.002330381 -0.002510897 - 24 1 0.001367580 -0.000964228 -0.000031424 - 25 8 0.003467782 0.004379489 -0.001699122 - 26 1 0.000378648 -0.000083310 0.000834986 - 27 1 -0.000995098 -0.003098840 -0.000160559 - 28 8 -0.000607190 -0.003807894 0.000683870 - 29 1 -0.000785040 0.002638136 0.001384646 - 30 1 0.001015240 -0.000510876 -0.000564113 - 31 8 -0.004894406 0.003030479 -0.000449990 - 32 1 0.001853958 -0.003253054 -0.000458845 - 33 1 0.001381217 -0.000427424 0.001167368 - 34 8 0.000758220 -0.000201435 0.002199631 - 35 1 -0.000241931 -0.000181848 -0.001600623 - 36 1 -0.000423226 0.000238524 -0.000359195 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005136221 RMS 0.001847073 - Leave Link 716 at Mon Mar 18 18:08:15 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006333545 RMS 0.001223583 - Search for a local minimum. - Step number 32 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12236D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 31 32 - DE= -2.12D-03 DEPred=-2.04D-03 R= 1.04D+00 - TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 5.0454D+00 1.7195D+00 - Trust test= 1.04D+00 RLast= 5.73D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 - ITU= 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00012 0.00034 0.00052 0.00233 0.00335 - Eigenvalues --- 0.00367 0.00414 0.00468 0.00569 0.00628 - Eigenvalues --- 0.00644 0.00665 0.00713 0.00800 0.00826 - Eigenvalues --- 0.00942 0.00994 0.01027 0.01150 0.01181 - Eigenvalues --- 0.01248 0.01347 0.01420 0.01476 0.01537 - Eigenvalues --- 0.01710 0.01958 0.02255 0.02629 0.02798 - Eigenvalues --- 0.03181 0.03444 0.04097 0.04335 0.04754 - Eigenvalues --- 0.04817 0.05395 0.05667 0.05766 0.05925 - Eigenvalues --- 0.06159 0.06484 0.06580 0.07019 0.07134 - Eigenvalues --- 0.07589 0.08099 0.08206 0.09127 0.09179 - Eigenvalues --- 0.09889 0.10165 0.10755 0.11545 0.12244 - Eigenvalues --- 0.12731 0.13627 0.13817 0.13962 0.14474 - Eigenvalues --- 0.14675 0.15130 0.15647 0.15783 0.15984 - Eigenvalues --- 0.16035 0.16135 0.16267 0.16584 0.17006 - Eigenvalues --- 0.17607 0.18293 0.18958 0.20120 0.21781 - Eigenvalues --- 0.23962 0.39882 0.40955 0.42103 0.43394 - Eigenvalues --- 0.45491 0.48874 0.49457 0.50530 0.51524 - Eigenvalues --- 0.51873 0.52377 0.53006 0.53202 0.53273 - Eigenvalues --- 0.53345 0.53367 0.53444 0.53452 0.53705 - Eigenvalues --- 0.53759 0.54034 0.54774 0.60860 0.61081 - Eigenvalues --- 0.66185 1.54473 - RFO step: Lambda=-2.38432922D-03 EMin= 1.20548370D-04 - Quartic linear search produced a step of 0.11759. - Iteration 1 RMS(Cart)= 0.07940381 RMS(Int)= 0.00275612 - Iteration 2 RMS(Cart)= 0.00380405 RMS(Int)= 0.00029106 - Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00029103 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029103 - ITry= 1 IFail=0 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.86109 -0.00633 0.00047 -0.00507 -0.00463 1.85647 - R2 1.83927 -0.00313 0.00050 -0.00451 -0.00373 1.83555 - R3 3.53661 -0.00170 0.00458 0.01436 0.01894 3.55556 - R4 3.46921 -0.00251 -0.00109 -0.02437 -0.02547 3.44375 - R5 4.69058 -0.00127 -0.00299 -0.02611 -0.02907 4.66151 - R6 4.73108 0.00018 -0.00054 -0.00424 -0.00457 4.72651 - R7 1.84950 0.00178 0.00035 0.00306 0.00343 1.85293 - R8 1.84386 -0.00047 0.00054 -0.00026 0.00027 1.84413 - R9 3.62859 -0.00083 -0.00226 -0.01372 -0.01587 3.61273 - R10 4.26130 -0.00309 -0.00998 -0.08629 -0.09602 4.16529 - R11 4.37661 -0.00056 -0.00216 -0.02166 -0.02378 4.35283 - R12 4.42094 0.00287 0.00145 0.03552 0.03692 4.45786 - R13 1.83808 -0.00142 0.00047 -0.00031 0.00022 1.83830 - R14 1.84568 0.00158 0.00068 0.00795 0.00830 1.85398 - R15 7.10136 0.00020 0.00781 0.04993 0.05727 7.15864 - R16 5.88134 -0.00005 0.00710 0.03951 0.04674 5.92807 - R17 1.83577 -0.00012 0.00022 0.00091 0.00113 1.83691 - R18 1.83446 0.00060 0.00029 0.00237 0.00264 1.83710 - R19 3.92554 -0.00004 -0.00138 -0.00820 -0.00951 3.91603 - R20 3.70493 -0.00033 0.00214 0.00316 0.00525 3.71017 - R21 4.77209 0.00020 0.00181 0.01216 0.01399 4.78608 - R22 1.85800 -0.00138 0.00015 -0.00250 -0.00235 1.85564 - R23 1.83288 -0.00042 0.00002 -0.00132 -0.00131 1.83157 - R24 4.46759 -0.00060 0.00151 0.01198 0.01355 4.48114 - R25 1.84797 0.00010 0.00062 0.00045 0.00114 1.84912 - R26 1.86368 -0.00004 0.00015 -0.00117 -0.00114 1.86254 - R27 4.05472 0.00010 -0.00391 -0.01765 -0.02163 4.03308 - R28 1.83805 -0.00179 0.00005 -0.00375 -0.00369 1.83436 - R29 1.83805 -0.00103 0.00020 -0.00128 -0.00097 1.83708 - R30 3.65377 -0.00094 0.00039 -0.01118 -0.01041 3.64336 - R31 4.73045 0.00039 0.00284 0.03070 0.03322 4.76367 - R32 1.84816 0.00366 0.00018 0.00729 0.00747 1.85563 - R33 1.83518 -0.00106 0.00009 -0.00293 -0.00283 1.83234 - R34 1.85593 -0.00006 0.00087 0.00049 0.00136 1.85729 - R35 1.83907 -0.00313 0.00103 -0.00211 -0.00108 1.83800 - R36 6.32399 0.00379 0.00660 0.04079 0.04725 6.37124 - R37 5.63967 -0.00129 0.00209 0.00423 0.00645 5.64611 - R38 1.85241 -0.00294 0.00001 -0.00525 -0.00511 1.84730 - R39 1.84746 0.00014 0.00070 0.00253 0.00323 1.85069 - R40 1.84378 0.00324 -0.00041 0.00222 0.00182 1.84560 - R41 1.82919 0.00154 0.00006 0.00134 0.00139 1.83058 - R42 1.85497 -0.00187 0.00068 -0.00282 -0.00215 1.85282 - R43 1.83331 -0.00021 0.00057 0.00032 0.00089 1.83420 - A1 1.83808 0.00200 -0.00019 0.01323 0.01180 1.84988 - A2 2.50938 -0.00445 0.00105 -0.01090 -0.01085 2.49853 - A3 1.86849 0.00200 -0.00279 -0.02789 -0.03172 1.83676 - A4 3.08909 -0.00174 0.00335 0.01363 0.01766 3.10675 - A5 2.85871 -0.00110 -0.00012 -0.00618 -0.00643 2.85228 - A6 2.34771 0.00021 -0.00164 -0.00459 -0.00638 2.34133 - A7 1.37001 -0.00080 0.00152 -0.00139 0.00026 1.37027 - A8 3.13350 -0.00174 -0.00009 -0.01141 -0.01157 3.12193 - A9 1.77967 0.00253 -0.00142 0.01279 0.01126 1.79094 - A10 1.94928 -0.00183 -0.00080 -0.01498 -0.01574 1.93354 - A11 2.42142 -0.00030 -0.00448 -0.03174 -0.03593 2.38549 - A12 3.07756 -0.00052 0.00140 -0.00608 -0.00476 3.07281 - A13 2.34161 0.00072 -0.00127 -0.00014 -0.00120 2.34041 - A14 0.82284 -0.00053 0.00033 0.00200 0.00215 0.82499 - A15 1.81001 0.00138 -0.00031 0.00804 0.00773 1.81774 - A16 1.45469 -0.00109 0.00056 -0.00312 -0.00264 1.45205 - A17 3.00394 -0.00033 -0.00036 -0.00324 -0.00352 3.00042 - A18 1.61703 0.00120 -0.00121 0.00060 -0.00051 1.61653 - A19 1.05807 -0.00058 -0.00345 -0.01293 -0.01771 1.04036 - A20 1.84313 -0.00040 0.00050 -0.00387 -0.00342 1.83971 - A21 2.03742 0.00039 0.00075 0.00304 0.00385 2.04127 - A22 2.05570 0.00048 -0.00106 -0.00551 -0.00662 2.04908 - A23 2.13072 -0.00032 -0.00004 0.00002 0.00000 2.13072 - A24 1.37483 -0.00003 -0.00021 0.00179 0.00151 1.37634 - A25 1.84613 -0.00044 0.00000 -0.00302 -0.00302 1.84311 - A26 1.71052 -0.00117 -0.00209 -0.01895 -0.02094 1.68958 - A27 1.52559 0.00117 0.00101 0.01502 0.01589 1.54148 - A28 2.88878 -0.00001 0.00237 0.01183 0.01425 2.90303 - A29 1.86967 0.00045 -0.00246 -0.00782 -0.01068 1.85899 - A30 2.62509 0.00018 0.00181 0.01134 0.01270 2.63778 - A31 1.78262 -0.00055 0.00075 0.00197 0.00220 1.78483 - A32 2.51972 0.00036 -0.00109 -0.00641 -0.00759 2.51214 - A33 0.84498 -0.00036 -0.00015 0.00160 0.00124 0.84622 - A34 2.26339 0.00007 0.00277 0.00428 0.00704 2.27042 - A35 2.19098 0.00027 0.00064 0.00602 0.00665 2.19763 - A36 1.39820 -0.00201 0.00074 -0.01312 -0.01349 1.38470 - A37 1.98986 -0.00137 -0.00081 -0.01347 -0.01507 1.97479 - A38 1.97671 0.00012 -0.00035 -0.00135 -0.00180 1.97491 - A39 1.54626 0.00001 -0.00098 -0.02317 -0.02417 1.52209 - A40 0.96616 0.00042 -0.00156 -0.00643 -0.00760 0.95857 - A41 1.41796 0.00082 -0.00038 0.00552 0.00485 1.42281 - A42 2.84825 -0.00255 -0.00126 -0.04293 -0.04444 2.80381 - A43 1.84251 0.00055 0.00006 0.00150 0.00149 1.84400 - A44 2.09795 -0.00105 0.00007 -0.00024 -0.00021 2.09774 - A45 2.20524 -0.00050 0.00135 0.00547 0.00626 2.21150 - A46 1.84207 -0.00207 -0.00030 -0.01203 -0.01233 1.82974 - A47 1.97767 0.00033 0.00093 0.00584 0.00570 1.98337 - A48 1.81601 0.00039 0.00023 0.00240 0.00258 1.81859 - A49 1.96995 -0.00021 0.00056 0.00312 0.00341 1.97337 - A50 1.68293 0.00077 0.00116 0.00944 0.01083 1.69376 - A51 2.49357 -0.00014 -0.00060 -0.00447 -0.00489 2.48868 - A52 2.76872 -0.00111 -0.00112 -0.01290 -0.01417 2.75456 - A53 2.76227 -0.00267 -0.00414 -0.03410 -0.03828 2.72399 - A54 1.78468 0.00101 -0.00169 -0.00561 -0.00719 1.77749 - A55 1.70393 -0.00305 -0.00297 -0.02073 -0.02376 1.68017 - A56 2.77812 -0.00102 0.00018 -0.00419 -0.00407 2.77405 - A57 1.85731 -0.00182 0.00086 -0.00646 -0.00560 1.85171 - A58 2.99783 -0.00050 0.00278 0.02184 0.02419 3.02202 - A59 2.71002 0.00013 0.00356 0.01961 0.02251 2.73253 - A60 1.85562 0.00091 -0.00001 0.00674 0.00673 1.86235 - A61 1.55582 -0.00004 0.00000 -0.00240 -0.00254 1.55328 - A62 2.59471 -0.00019 -0.00067 -0.00441 -0.00517 2.58954 - A63 1.73066 -0.00007 -0.00019 -0.00469 -0.00499 1.72567 - A64 2.61920 -0.00029 -0.00064 -0.01025 -0.01093 2.60827 - A65 1.04527 -0.00014 -0.00068 -0.00057 -0.00112 1.04415 - A66 3.72895 0.00071 -0.00222 -0.00219 -0.00448 3.72448 - A67 3.13570 -0.00004 0.00152 -0.00616 -0.00410 3.13160 - A68 2.50494 -0.00004 -0.01726 -0.06682 -0.08398 2.42095 - A69 3.16323 0.00003 -0.00738 0.02412 0.01687 3.18010 - D1 3.12287 -0.00075 -0.00192 0.00123 0.00013 3.12300 - D2 -0.49551 -0.00085 -0.00976 -0.08966 -0.09952 -0.59504 - D3 1.00726 0.00011 -0.00095 0.00477 0.00365 1.01092 - D4 2.42595 -0.00004 -0.00728 -0.01525 -0.02266 2.40329 - D5 -1.84670 0.00215 0.00300 0.05869 0.06162 -1.78509 - D6 -0.42802 0.00200 -0.00333 0.03867 0.03531 -0.39271 - D7 0.53267 -0.00088 0.01309 0.07415 0.08699 0.61965 - D8 -2.54591 0.00066 0.01102 0.09389 0.10474 -2.44117 - D9 -3.09031 -0.00102 0.00552 -0.01140 -0.00571 -3.09601 - D10 0.11430 0.00052 0.00346 0.00834 0.01205 0.12635 - D11 2.89104 -0.00086 -0.00878 -0.05412 -0.06223 2.82882 - D12 2.10883 -0.00073 -0.00792 -0.04456 -0.05207 2.05676 - D13 -2.06694 -0.00095 -0.00874 -0.05391 -0.06281 -2.12975 - D14 -0.03236 0.00080 -0.00727 -0.02893 -0.03643 -0.06879 - D15 -0.80255 0.00150 0.01068 0.05446 0.06488 -0.73766 - D16 2.32990 0.00097 -0.00384 0.00892 0.00505 2.33496 - D17 0.41858 0.00168 -0.00668 0.03024 0.02357 0.44215 - D18 -2.99045 -0.00012 -0.01493 -0.04684 -0.06198 -3.05244 - D19 0.15121 -0.00010 -0.01482 -0.04635 -0.06067 0.09054 - D20 1.31658 0.00055 0.00086 -0.00565 -0.00480 1.31178 - D21 -3.05946 0.00040 -0.00487 -0.01364 -0.01855 -3.07801 - D22 -1.83418 0.00002 -0.01368 -0.05129 -0.06490 -1.89908 - D23 0.07298 -0.00014 -0.01941 -0.05928 -0.07865 -0.00568 - D24 1.94407 0.00006 0.00358 0.01553 0.01908 1.96315 - D25 -2.43196 -0.00010 -0.00215 0.00754 0.00533 -2.42663 - D26 -1.23599 0.00112 0.00014 0.06175 0.06193 -1.17406 - D27 -1.64240 -0.00000 -0.01039 0.04424 0.03380 -1.60859 - D28 3.09659 0.00006 0.00449 0.00093 0.00518 3.10177 - D29 -1.14877 0.00042 -0.00830 -0.00844 -0.01671 -1.16548 - D30 1.75725 0.00044 -0.00613 0.00316 -0.00297 1.75428 - D31 -3.11273 0.00005 -0.00140 -0.00583 -0.00725 -3.11998 - D32 -0.20671 0.00006 0.00078 0.00577 0.00649 -0.20022 - D33 1.40064 0.00121 -0.00290 0.04382 0.04086 1.44150 - D34 -1.58577 0.00021 -0.00403 -0.02832 -0.03242 -1.61819 - D35 -1.82344 0.00049 -0.00128 0.03590 0.03448 -1.78895 - D36 1.47334 -0.00050 -0.00240 -0.03624 -0.03880 1.43454 - D37 2.98932 -0.00013 -0.00112 -0.00043 -0.00131 2.98801 - D38 -0.08963 0.00005 -0.00084 -0.00300 -0.00376 -0.09339 - D39 1.98845 0.00037 0.00869 0.03849 0.04777 2.03622 - D40 -1.62342 0.00021 0.00765 0.07134 0.07962 -1.54380 - D41 -1.88757 0.00029 0.00494 0.01828 0.02349 -1.86408 - D42 0.35517 0.00004 0.00422 0.01725 0.02155 0.37672 - D43 2.37767 -0.00013 0.00539 0.01783 0.02326 2.40093 - D44 -1.04197 -0.00081 0.00792 -0.01451 -0.00660 -1.04857 - D45 1.71320 0.00034 0.00595 -0.01446 -0.00824 1.70497 - D46 -2.32724 0.00010 0.00523 -0.01549 -0.01017 -2.33741 - D47 -0.30474 -0.00008 0.00640 -0.01492 -0.00846 -0.31320 - D48 2.55881 -0.00075 0.00893 -0.04725 -0.03832 2.52048 - D49 0.44060 0.00000 0.00527 0.02172 0.02702 0.46762 - D50 2.06616 0.00020 -0.00219 -0.02039 -0.02256 2.04360 - D51 -1.91039 -0.00037 -0.00043 -0.02304 -0.02342 -1.93381 - D52 0.04854 -0.00032 -0.00092 -0.01512 -0.01594 0.03260 - D53 -2.00743 -0.00034 -0.00115 -0.01077 -0.01188 -2.01931 - D54 -2.15304 -0.00044 -0.00099 -0.02662 -0.02758 -2.18062 - D55 -0.00998 0.00009 -0.00044 -0.00657 -0.00694 -0.01692 - D56 -0.15559 -0.00001 -0.00028 -0.02243 -0.02264 -0.17824 - D57 -1.94696 0.00004 0.00053 0.00474 0.00514 -1.94182 - D58 2.39505 -0.00006 0.00095 -0.00007 0.00100 2.39605 - D59 0.49745 0.00010 -0.00163 -0.00999 -0.01160 0.48585 - D60 2.34514 0.00023 -0.00270 -0.00310 -0.00585 2.33929 - D61 2.46050 -0.00008 -0.00265 -0.01028 -0.01284 2.44766 - D62 -1.97499 0.00005 -0.00372 -0.00339 -0.00709 -1.98209 - D63 -3.11544 -0.00022 0.00150 -0.00019 0.00175 -3.11369 - D64 -0.05200 0.00031 0.00231 0.03745 0.03948 -0.01253 - D65 -1.27168 0.00070 0.00200 0.03483 0.03694 -1.23474 - D66 3.01245 0.00091 -0.00137 0.03219 0.03097 3.04342 - D67 2.02158 -0.00031 0.00106 -0.03522 -0.03437 1.98721 - D68 0.02252 -0.00010 -0.00232 -0.03785 -0.04034 -0.01782 - D69 -1.08538 0.00024 0.00087 0.02536 0.02638 -1.05900 - D70 -0.77318 0.00037 0.00094 0.02488 0.02592 -0.74727 - D71 1.96888 0.00015 0.00084 0.01523 0.01612 1.98500 - D72 -0.00078 -0.00007 0.00204 0.03248 0.03447 0.03368 - D73 0.31141 0.00006 0.00211 0.03200 0.03401 0.34542 - D74 3.05347 -0.00016 0.00201 0.02235 0.02421 3.07768 - D75 0.87029 -0.00106 -0.00103 -0.01761 -0.01896 0.85133 - D76 -0.13444 0.00015 -0.00156 -0.00585 -0.00733 -0.14177 - D77 -1.31045 -0.00072 -0.00010 -0.00823 -0.00811 -1.31856 - D78 2.67133 -0.00263 -0.00284 -0.05736 -0.06062 2.61072 - D79 -0.79882 -0.00088 0.01140 -0.00894 0.00210 -0.79672 - D80 -1.62814 0.00056 0.00835 0.02467 0.03286 -1.59528 - D81 -2.84387 0.00103 0.01297 0.02201 0.03522 -2.80865 - D82 1.89097 -0.00001 0.00309 0.04398 0.04704 1.93801 - D83 0.55830 -0.00068 -0.00624 -0.04033 -0.04638 0.51192 - D84 -2.69613 -0.00006 -0.00345 -0.02386 -0.02755 -2.72367 - D85 -0.09731 -0.00091 -0.00389 -0.04365 -0.04773 -0.14504 - D86 2.75515 -0.00001 -0.00094 -0.04884 -0.04962 2.70553 - D87 0.17889 0.00035 0.00375 0.00480 0.00861 0.18750 - D88 -3.09267 0.00044 0.00613 0.02260 0.02829 -3.06438 - D89 -2.18440 -0.00116 0.01857 0.04090 0.05991 -2.12450 - D90 2.45261 -0.00008 -0.00010 0.00037 0.00027 2.45288 - D91 -3.12078 -0.00018 -0.00100 -0.01109 -0.01208 -3.13286 - D92 2.28410 -0.00022 0.00002 -0.01807 -0.01807 2.26603 - Item Value Threshold Converged? - Maximum Force 0.006334 0.000450 NO - RMS Force 0.001224 0.000300 NO - Maximum Displacement 0.496252 0.001800 NO - RMS Displacement 0.079521 0.001200 NO - Predicted change in Energy=-1.512718D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:08:15 2024, MaxMem= 13421772800 cpu: 3.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.065444 3.540866 -0.553558 - 2 1 0 -0.111355 3.580502 -0.784321 - 3 1 0 -1.341602 2.623506 -0.713767 - 4 8 0 -1.524901 0.164362 -0.650873 - 5 1 0 -0.552248 0.287364 -0.666900 - 6 1 0 -1.616470 -0.806846 -0.624454 - 7 8 0 1.323992 -0.032847 -0.767257 - 8 1 0 1.808912 0.135347 0.059107 - 9 1 0 1.226129 -1.008682 -0.793521 - 10 8 0 1.447315 -3.801441 1.569888 - 11 1 0 2.152066 -3.312815 2.027544 - 12 1 0 1.097730 -4.426643 2.227144 - 13 8 0 -2.864431 -3.092529 -0.780360 - 14 1 0 -1.884885 -3.092913 -0.711493 - 15 1 0 -3.184895 -3.456603 0.058778 - 16 8 0 -0.084094 -2.600281 -0.607740 - 17 1 0 0.206031 -2.709552 0.320360 - 18 1 0 0.450511 -3.283208 -1.075977 - 19 8 0 1.658233 3.715893 -1.198074 - 20 1 0 2.225264 3.166508 -0.633348 - 21 1 0 1.858937 3.448251 -2.110839 - 22 8 0 -3.450340 1.423652 1.103700 - 23 1 0 -2.782647 0.996539 0.524044 - 24 1 0 -4.302897 1.232077 0.683418 - 25 8 0 -1.230671 7.015438 0.709114 - 26 1 0 -0.395061 6.820621 0.229770 - 27 1 0 -1.220593 7.981290 0.823261 - 28 8 0 -3.139644 4.280350 1.201281 - 29 1 0 -2.365084 4.253319 0.605520 - 30 1 0 -3.320220 3.327776 1.339513 - 31 8 0 1.315281 6.561122 -0.754177 - 32 1 0 1.495588 5.607265 -0.861366 - 33 1 0 2.073197 6.925315 -0.273236 - 34 8 0 1.667167 -4.672273 -1.129631 - 35 1 0 1.880056 -4.587756 -0.176290 - 36 1 0 2.513614 -4.684994 -1.604457 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.982400 0.000000 - 3 H 0.971330 1.560234 0.000000 - 4 O 3.409010 3.699451 2.466767 0.000000 - 5 H 3.295678 3.324595 2.466340 0.980531 0.000000 - 6 H 4.383065 4.641094 3.442505 0.975873 1.526980 - 7 O 4.304242 3.888033 3.763570 2.858081 1.906012 - 8 H 4.498315 4.033347 4.088277 3.408697 2.474928 - 9 H 5.099734 4.780122 4.448864 2.994085 2.204176 - 10 O 8.045648 7.903470 7.367026 5.430786 5.071469 - 11 H 7.999213 7.781226 7.413528 5.725798 5.247345 - 12 H 8.711649 8.639745 8.018971 6.019842 5.772329 - 13 O 6.876753 7.218642 5.915784 3.523982 4.096675 - 14 H 6.686065 6.905446 5.742178 3.277668 3.633757 - 15 H 7.337002 7.725174 6.400177 4.046056 4.634084 - 16 O 6.219299 6.183366 5.374060 3.117858 2.925947 - 17 H 6.438021 6.394203 5.648547 3.492678 3.245177 - 18 H 7.009924 6.892842 6.183214 3.996086 3.731200 - 19 O 2.804364 1.822352 3.229068 4.800536 4.113779 - 20 H 3.312895 2.377809 3.608858 4.803845 4.000646 - 21 H 3.314470 2.378906 3.588240 4.936171 4.229654 - 22 O 3.593998 4.400619 3.031436 2.893380 3.581216 - 23 H 3.253246 3.940112 2.501161 1.911772 2.626015 - 24 H 4.164339 5.023782 3.557733 3.261535 4.096732 - 25 O 3.700579 3.909219 4.618004 6.990949 6.900771 - 26 H 3.437995 3.406940 4.404768 6.808660 6.596375 - 27 H 4.651565 4.814733 5.575208 7.960530 7.865351 - 28 O 2.815777 3.688216 3.105720 4.793665 5.111620 - 29 H 1.881519 2.731966 2.333308 4.359358 4.542491 - 30 H 2.951803 3.856340 2.937156 4.146323 4.575092 - 31 O 3.850980 3.304587 4.750314 6.999703 6.546397 - 32 H 3.305092 2.587657 4.119982 6.228391 5.703752 - 33 H 4.624300 4.027561 5.510036 7.668077 7.149149 - 34 O 8.674946 8.449301 7.902786 5.814770 5.453249 - 35 H 8.654063 8.429464 7.916455 5.865286 5.470247 - 36 H 9.032099 8.710999 8.310847 6.382411 5.916322 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 3.043975 0.000000 - 8 H 3.617765 0.972786 0.000000 - 9 H 2.854766 0.981082 1.541237 0.000000 - 10 O 4.813472 4.436187 4.232199 3.665259 0.000000 - 11 H 5.245459 4.388030 3.985263 3.758296 0.972049 - 12 H 5.348030 5.321944 5.100776 4.563262 0.972149 - 13 O 2.608843 5.186976 5.741430 4.590782 4.961590 - 14 H 2.303416 4.434412 4.965846 3.745552 4.100033 - 15 H 3.154041 5.721408 6.151440 5.116235 4.884643 - 16 O 2.358997 2.932554 3.392906 2.069876 2.920627 - 17 H 2.799013 3.097983 3.275810 2.274706 2.072276 - 18 H 3.257093 3.379812 3.849699 2.419676 2.874506 - 19 O 5.613188 3.788188 3.797831 4.761511 8.013514 - 20 H 5.526893 3.326574 3.137002 4.296061 7.349269 - 21 H 5.691541 3.769538 3.960618 4.690418 8.140958 - 22 O 3.365221 5.330676 5.514583 5.602236 7.176764 - 23 H 2.435408 4.426238 4.694702 4.671956 6.481279 - 24 H 3.617268 5.946963 6.240736 6.145932 7.693313 - 25 O 7.944518 7.640961 7.549650 8.525273 11.176645 - 26 H 7.771730 7.135771 7.041272 8.060606 10.863630 - 27 H 8.915376 8.557514 8.445156 9.456216 12.104046 - 28 O 5.615419 6.511748 6.555442 7.142344 9.300076 - 29 H 5.261039 5.819366 5.888846 6.522483 8.963456 - 30 H 4.884161 6.107452 6.175681 6.635058 8.579521 - 31 O 7.930885 6.593988 6.495821 7.570432 10.620801 - 32 H 7.133152 5.643506 5.557637 6.621780 9.717874 - 33 H 8.574574 7.015795 6.803232 7.996033 10.901932 - 34 O 5.096960 4.666193 4.954432 3.705318 2.845011 - 35 H 5.169316 4.626624 4.729500 3.690307 1.963338 - 36 H 5.749611 4.874277 5.147789 3.978756 3.463254 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.546635 0.000000 - 13 O 5.753095 5.150112 0.000000 - 14 H 4.883406 4.394362 0.981964 0.000000 - 15 H 5.690332 4.897312 0.969225 1.554225 0.000000 - 16 O 3.528858 3.573356 2.828849 1.869840 3.285195 - 17 H 2.658093 2.716497 3.284204 2.362968 3.482082 - 18 H 3.539493 3.554848 3.333556 2.371315 3.812337 - 19 O 7.749272 8.851394 8.184350 7.690923 8.745300 - 20 H 7.004807 8.192051 8.068591 7.488644 8.579887 - 21 H 7.932474 9.022831 8.176930 7.665585 8.821819 - 22 O 7.394224 7.494866 4.928373 5.113212 4.997920 - 23 H 6.721788 6.882498 4.292859 4.365335 4.495414 - 24 H 8.008075 7.973141 4.786862 5.147631 4.860434 - 25 O 10.947784 11.774849 10.346917 10.228630 10.672655 - 26 H 10.602187 11.520368 10.265900 10.068948 10.650528 - 27 H 11.848288 12.700485 11.309433 11.199765 11.630490 - 28 O 9.291989 9.737529 7.639502 7.719983 7.820985 - 29 H 8.925984 9.484856 7.492096 7.478787 7.772639 - 30 H 8.632308 8.968678 6.776572 6.891449 6.905533 - 31 O 10.292367 11.387124 10.519680 10.170707 11.012143 - 32 H 9.399180 10.506022 9.731534 9.335050 10.242426 - 33 H 10.493766 11.664922 11.180097 10.780695 11.642250 - 34 O 3.471456 3.413581 4.811753 3.909769 5.141272 - 35 H 2.560537 2.532684 5.011064 4.086047 5.195046 - 36 H 3.899362 4.092999 5.669078 4.762236 6.062038 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978510 0.000000 - 18 H 0.985615 1.529251 0.000000 - 19 O 6.578621 6.760242 7.103584 0.000000 - 20 H 6.212057 6.286091 6.704066 0.970703 0.000000 - 21 H 6.528354 6.823588 6.954649 0.972139 1.548081 - 22 O 5.518394 5.573692 6.490158 6.053928 6.186062 - 23 H 4.636836 4.765375 5.597286 5.484705 5.579202 - 24 H 5.844002 5.999890 6.788090 6.726398 6.934896 - 25 O 9.772962 9.838225 10.586549 4.782273 5.344151 - 26 H 9.463167 9.549540 10.222883 3.986740 4.578604 - 27 H 10.738205 10.797327 11.545068 5.528748 6.097358 - 28 O 7.742870 7.799250 8.676551 5.393992 5.778301 - 29 H 7.324395 7.427888 8.219140 4.441719 4.877218 - 30 H 7.028953 7.065582 7.984868 5.601338 5.888174 - 31 O 9.268819 9.398429 9.887478 2.899999 3.516543 - 32 H 8.362030 8.498758 8.954259 1.927982 2.557678 - 33 H 9.772553 9.832056 10.367808 3.365697 3.779079 - 34 O 2.762686 2.844234 1.847331 8.388449 7.874278 - 35 H 2.827382 2.564502 2.134216 8.369219 7.775389 - 36 H 3.476716 3.596141 2.549644 8.454094 7.916582 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.528451 0.000000 - 23 H 5.873483 0.981957 0.000000 - 24 H 7.119515 0.969635 1.546622 0.000000 - 25 O 5.497512 6.029154 6.218522 6.548778 0.000000 - 26 H 4.683144 6.263047 6.301357 6.834384 0.982837 - 27 H 6.216180 6.932029 7.163539 7.421053 0.972626 - 28 O 6.053788 2.875201 3.371871 3.303529 3.371515 - 29 H 5.086167 3.071316 3.284451 3.590138 2.987795 - 30 H 6.224397 1.923078 2.527576 2.405841 4.285145 - 31 O 3.438904 7.249582 7.027905 7.875870 2.971447 - 32 H 2.520823 6.769513 6.440609 7.426376 3.447005 - 33 H 3.938613 7.916673 7.704886 8.601321 3.447997 - 34 O 8.181836 8.266616 7.393979 8.590120 12.181175 - 35 H 8.265611 8.135632 7.308599 8.534545 12.045525 - 36 H 8.175248 8.956473 8.053615 9.311870 12.500895 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.543013 0.000000 - 28 O 3.863878 4.186002 0.000000 - 29 H 3.257794 3.905769 0.977551 0.000000 - 30 H 4.689142 5.131290 0.979343 1.519099 0.000000 - 31 O 1.990166 3.306939 5.373276 4.551903 6.027100 - 32 H 2.497471 3.981407 5.244101 4.346230 5.764716 - 33 H 2.521165 3.628560 6.028579 5.254533 6.680734 - 34 O 11.755312 13.124999 10.425356 9.946658 9.745332 - 35 H 11.640108 12.984377 10.282918 9.838550 9.591464 - 36 H 12.008495 13.426573 10.963981 10.420131 10.339490 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.976649 0.000000 - 33 H 0.968700 1.554602 0.000000 - 34 O 11.245175 10.284469 11.636250 0.000000 - 35 H 11.178122 10.225243 11.515099 0.980471 0.000000 - 36 H 11.341697 10.369144 11.694674 0.970615 1.565411 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.35D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.588378 -0.243380 0.557479 - 2 1 0 2.522712 0.736820 0.555523 - 3 1 0 1.700363 -0.570614 0.776178 - 4 8 0 -0.723936 -1.025734 0.752043 - 5 1 0 -0.702635 -0.069245 0.537294 - 6 1 0 -1.679356 -1.224374 0.745524 - 7 8 0 -1.217761 1.732488 0.189033 - 8 1 0 -1.077575 2.024305 -0.728302 - 9 1 0 -2.178603 1.539678 0.235174 - 10 8 0 -4.912140 0.897810 -2.120650 - 11 1 0 -4.486390 1.523106 -2.731076 - 12 1 0 -5.479248 0.338417 -2.677914 - 13 8 0 -3.827247 -2.637825 1.186867 - 14 1 0 -3.926963 -1.707878 0.887686 - 15 1 0 -4.132656 -3.183965 0.446695 - 16 8 0 -3.620419 0.059922 0.361177 - 17 1 0 -3.733123 0.109915 -0.609535 - 18 1 0 -4.367764 0.613490 0.687481 - 19 8 0 2.462836 2.558106 0.538212 - 20 1 0 1.873772 2.914037 -0.146316 - 21 1 0 2.150485 2.938276 1.376640 - 22 8 0 0.776171 -3.164017 -0.492575 - 23 1 0 0.266298 -2.428269 -0.088912 - 24 1 0 0.662088 -3.909091 0.117377 - 25 8 0 6.095327 -0.328382 -0.620809 - 26 1 0 5.801859 0.570814 -0.353801 - 27 1 0 7.057773 -0.242134 -0.731537 - 28 8 0 3.587052 -2.581069 -0.653496 - 29 1 0 3.463464 -1.695470 -0.258471 - 30 1 0 2.662484 -2.890023 -0.747484 - 31 8 0 5.339560 2.426872 0.195823 - 32 1 0 4.369554 2.524174 0.254677 - 33 1 0 5.636747 3.084720 -0.450160 - 34 8 0 -5.876111 1.652671 0.447430 - 35 1 0 -5.787452 1.642857 -0.528975 - 36 1 0 -5.989524 2.580763 0.707961 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5258014 0.1481109 0.1246590 - Leave Link 202 at Mon Mar 18 18:08:15 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 817.8453902330 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3411 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.34D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 203 - GePol: Fraction of low-weight points (<1% of avg) = 5.95% - GePol: Cavity surface area = 421.134 Ang**2 - GePol: Cavity volume = 372.448 Ang**3 - Leave Link 301 at Mon Mar 18 18:08:15 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.15D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:08:16 2024, MaxMem= 13421772800 cpu: 10.2 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:08:16 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999990 0.003941 -0.001450 0.001182 Ang= 0.50 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.436558767403 - Leave Link 401 at Mon Mar 18 18:08:17 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34904763. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 88. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2718 1497. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 122. - Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2646 1515. - E= -917.229740287714 - DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.229740287714 IErMin= 1 ErrMin= 2.12D-03 - ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 3.07D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.510 Goal= None Shift= 0.000 - GapD= 0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.79D-04 MaxDP=1.16D-02 OVMax= 1.28D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.79D-04 CP: 1.00D+00 - E= -917.234487563509 Delta-E= -0.004747275795 Rises=F Damp=F - DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.234487563509 IErMin= 2 ErrMin= 2.37D-04 - ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 3.07D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 - Coeff-Com: -0.425D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.424D-01 0.104D+01 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=5.47D-05 MaxDP=2.05D-03 DE=-4.75D-03 OVMax= 2.36D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.97D-05 CP: 1.00D+00 1.06D+00 - E= -917.234506772706 Delta-E= -0.000019209197 Rises=F Damp=F - DIIS: error= 2.91D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.234506772706 IErMin= 2 ErrMin= 2.37D-04 - ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 4.31D-05 - IDIUse=3 WtCom= 3.70D-01 WtEn= 6.30D-01 - Coeff-Com: -0.374D-01 0.597D+00 0.441D+00 - Coeff-En: 0.000D+00 0.354D+00 0.646D+00 - Coeff: -0.138D-01 0.444D+00 0.570D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=2.42D-05 MaxDP=1.85D-03 DE=-1.92D-05 OVMax= 2.18D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.01D-05 CP: 1.00D+00 1.07D+00 7.33D-01 - E= -917.234540626742 Delta-E= -0.000033854035 Rises=F Damp=F - DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.234540626742 IErMin= 4 ErrMin= 1.52D-04 - ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 4.31D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 - Coeff-Com: -0.119D-01 0.120D+00 0.343D+00 0.549D+00 - Coeff-En: 0.000D+00 0.000D+00 0.214D+00 0.786D+00 - Coeff: -0.119D-01 0.120D+00 0.343D+00 0.549D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=8.30D-06 MaxDP=6.29D-04 DE=-3.39D-05 OVMax= 7.00D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.91D-06 CP: 1.00D+00 1.07D+00 8.36D-01 7.11D-01 - E= -917.234551265695 Delta-E= -0.000010638954 Rises=F Damp=F - DIIS: error= 8.37D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.234551265695 IErMin= 5 ErrMin= 8.37D-06 - ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 1.49D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.904D-03 0.105D-02 0.566D-01 0.124D+00 0.819D+00 - Coeff: -0.904D-03 0.105D-02 0.566D-01 0.124D+00 0.819D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=9.94D-07 MaxDP=4.89D-05 DE=-1.06D-05 OVMax= 5.68D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.55D-07 CP: 1.00D+00 1.07D+00 8.45D-01 7.31D-01 9.44D-01 - E= -917.234551273661 Delta-E= -0.000000007966 Rises=F Damp=F - DIIS: error= 8.93D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.234551273661 IErMin= 5 ErrMin= 8.37D-06 - ErrMax= 8.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 3.93D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.437D-03-0.914D-02 0.541D-02 0.286D-01 0.519D+00 0.456D+00 - Coeff: 0.437D-03-0.914D-02 0.541D-02 0.286D-01 0.519D+00 0.456D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=4.03D-07 MaxDP=2.56D-05 DE=-7.97D-09 OVMax= 2.97D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.36D-07 CP: 1.00D+00 1.07D+00 8.47D-01 7.34D-01 9.74D-01 - CP: 5.38D-01 - E= -917.234551298551 Delta-E= -0.000000024890 Rises=F Damp=F - DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.234551298551 IErMin= 7 ErrMin= 2.59D-07 - ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 3.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-03-0.207D-02-0.168D-03 0.321D-02 0.895D-01 0.887D-01 - Coeff-Com: 0.821D+00 - Coeff: 0.114D-03-0.207D-02-0.168D-03 0.321D-02 0.895D-01 0.887D-01 - Coeff: 0.821D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=3.41D-08 MaxDP=1.32D-06 DE=-2.49D-08 OVMax= 1.72D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.97D-08 CP: 1.00D+00 1.07D+00 8.47D-01 7.34D-01 9.77D-01 - CP: 5.47D-01 1.01D+00 - E= -917.234551298577 Delta-E= -0.000000000027 Rises=F Damp=F - DIIS: error= 2.27D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.234551298577 IErMin= 8 ErrMin= 2.27D-07 - ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 5.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.400D-04-0.652D-03-0.392D-03 0.199D-03 0.203D-01 0.226D-01 - Coeff-Com: 0.443D+00 0.515D+00 - Coeff: 0.400D-04-0.652D-03-0.392D-03 0.199D-03 0.203D-01 0.226D-01 - Coeff: 0.443D+00 0.515D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=1.38D-08 MaxDP=5.91D-07 DE=-2.68D-11 OVMax= 6.73D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 9.63D-09 CP: 1.00D+00 1.07D+00 8.47D-01 7.34D-01 9.77D-01 - CP: 5.48D-01 1.04D+00 7.14D-01 - E= -917.234551298592 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 4.90D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.234551298592 IErMin= 9 ErrMin= 4.90D-08 - ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.268D-05 0.744D-04-0.121D-03-0.429D-03-0.647D-02-0.554D-02 - Coeff-Com: 0.550D-01 0.213D+00 0.744D+00 - Coeff: -0.268D-05 0.744D-04-0.121D-03-0.429D-03-0.647D-02-0.554D-02 - Coeff: 0.550D-01 0.213D+00 0.744D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=3.62D-09 MaxDP=1.36D-07 DE=-1.44D-11 OVMax= 1.77D-07 - - Error on total polarization charges = 0.01871 - SCF Done: E(RB3LYP) = -917.234551299 A.U. after 9 cycles - NFock= 9 Conv=0.36D-08 -V/T= 2.0094 - KE= 9.086616236628D+02 PE=-3.799422570079D+03 EE= 1.155681004884D+03 - Leave Link 502 at Mon Mar 18 18:08:31 2024, MaxMem= 13421772800 cpu: 366.6 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 271 - Leave Link 701 at Mon Mar 18 18:08:33 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:08:33 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:08:35 2024, MaxMem= 13421772800 cpu: 56.3 elap: 2.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.46558038D+00 6.36337967D+00-2.77321238D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000561536 -0.001978690 -0.001484832 - 2 1 -0.002010671 -0.000738773 0.000328960 - 3 1 0.000269773 0.000108192 -0.001147003 - 4 8 -0.001238263 -0.000089515 0.002219034 - 5 1 0.003208504 -0.000233090 0.000423345 - 6 1 -0.002997092 0.002073085 -0.001582828 - 7 8 0.002607655 -0.003140065 0.003396417 - 8 1 -0.000925221 0.001924527 -0.001650242 - 9 1 -0.004790359 0.002707834 -0.002236334 - 10 8 0.000718593 0.000460932 -0.000268258 - 11 1 -0.000448646 -0.000805146 0.000302444 - 12 1 -0.000078647 0.000593056 -0.000212624 - 13 8 0.000784406 0.000842448 -0.000317221 - 14 1 0.000065725 0.000464945 0.000054831 - 15 1 -0.000174153 -0.000157645 0.000272583 - 16 8 0.003808825 0.002507589 0.001621203 - 17 1 -0.001651660 -0.003317511 -0.000076588 - 18 1 -0.000204400 -0.001173169 -0.000310079 - 19 8 0.000803433 0.001620365 -0.000482167 - 20 1 0.000530869 -0.000123648 0.000203711 - 21 1 -0.000209852 0.000275717 0.000402504 - 22 8 -0.000280771 -0.001733182 0.000525389 - 23 1 0.001767405 -0.001205829 -0.000601829 - 24 1 -0.000737189 0.000104261 -0.000026082 - 25 8 0.004730516 0.003585883 -0.001240032 - 26 1 -0.000843679 0.000233763 -0.000185117 - 27 1 -0.000761292 -0.002605353 -0.000214113 - 28 8 -0.001265252 -0.003125542 0.002254030 - 29 1 0.001033906 0.003667566 -0.000091424 - 30 1 -0.000977594 0.000123770 -0.001185415 - 31 8 -0.004299767 0.002227621 0.001038318 - 32 1 0.001832947 -0.002304403 -0.000658082 - 33 1 0.001093575 -0.000363815 0.000629858 - 34 8 0.000263109 -0.000538889 0.000794654 - 35 1 0.000522948 -0.000228794 -0.000923602 - 36 1 -0.000709216 0.000341507 0.000426591 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004790359 RMS 0.001633903 - Leave Link 716 at Mon Mar 18 18:08:35 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.009261740 RMS 0.001491630 - Search for a local minimum. - Step number 33 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14916D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 32 33 - DE= -1.54D-03 DEPred=-1.51D-03 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D+00 1.2439D+00 - Trust test= 1.02D+00 RLast= 4.15D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 - ITU= -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00020 0.00035 0.00054 0.00279 0.00350 - Eigenvalues --- 0.00400 0.00446 0.00514 0.00553 0.00605 - Eigenvalues --- 0.00644 0.00660 0.00704 0.00801 0.00857 - Eigenvalues --- 0.00984 0.01013 0.01019 0.01127 0.01189 - Eigenvalues --- 0.01268 0.01337 0.01422 0.01508 0.01638 - Eigenvalues --- 0.01748 0.01994 0.02077 0.02652 0.02792 - Eigenvalues --- 0.03071 0.03738 0.03990 0.04370 0.04588 - Eigenvalues --- 0.04916 0.05167 0.05413 0.05821 0.05922 - Eigenvalues --- 0.06146 0.06368 0.06595 0.06855 0.07132 - Eigenvalues --- 0.07362 0.08136 0.08238 0.09075 0.09153 - Eigenvalues --- 0.09646 0.09935 0.10699 0.11376 0.12044 - Eigenvalues --- 0.12407 0.13572 0.13750 0.13862 0.14297 - Eigenvalues --- 0.14610 0.15311 0.15494 0.15742 0.15945 - Eigenvalues --- 0.16043 0.16228 0.16309 0.16521 0.17084 - Eigenvalues --- 0.17588 0.18231 0.19009 0.20347 0.21819 - Eigenvalues --- 0.23926 0.39640 0.40890 0.41946 0.43345 - Eigenvalues --- 0.45226 0.49193 0.49420 0.50503 0.51490 - Eigenvalues --- 0.51771 0.52588 0.52963 0.53203 0.53322 - Eigenvalues --- 0.53359 0.53367 0.53448 0.53476 0.53701 - Eigenvalues --- 0.53785 0.54761 0.55286 0.60863 0.61100 - Eigenvalues --- 0.65583 1.51567 - RFO step: Lambda=-2.96702251D-03 EMin= 1.98826753D-04 - Quartic linear search produced a step of 0.09761. - Iteration 1 RMS(Cart)= 0.16768570 RMS(Int)= 0.00554456 - Iteration 2 RMS(Cart)= 0.01037454 RMS(Int)= 0.00030674 - Iteration 3 RMS(Cart)= 0.00004453 RMS(Int)= 0.00030590 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030590 - ITry= 1 IFail=0 DXMaxC= 6.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85647 -0.00365 -0.00045 -0.00781 -0.00821 1.84825 - R2 1.83555 0.00065 -0.00036 -0.00745 -0.00757 1.82798 - R3 3.55556 -0.00104 0.00185 0.01459 0.01644 3.57200 - R4 3.44375 -0.00152 -0.00249 -0.01783 -0.02026 3.42349 - R5 4.66151 -0.00082 -0.00284 -0.02619 -0.02880 4.63271 - R6 4.72651 0.00243 -0.00045 0.02745 0.02701 4.75352 - R7 1.85293 0.00127 0.00033 0.00344 0.00370 1.85663 - R8 1.84413 -0.00105 0.00003 -0.00381 -0.00378 1.84035 - R9 3.61273 -0.00248 -0.00155 -0.02217 -0.02369 3.58903 - R10 4.16529 -0.00217 -0.00937 -0.09369 -0.10294 4.06235 - R11 4.35283 -0.00065 -0.00232 -0.03286 -0.03516 4.31766 - R12 4.45786 0.00274 0.00360 0.05400 0.05735 4.51520 - R13 1.83830 -0.00160 0.00002 -0.00276 -0.00273 1.83557 - R14 1.85398 -0.00140 0.00081 0.00411 0.00468 1.85865 - R15 7.15864 0.00007 0.00559 0.01999 0.02531 7.18394 - R16 5.92807 -0.00033 0.00456 0.00428 0.00887 5.93695 - R17 1.83691 -0.00058 0.00011 0.00049 0.00060 1.83751 - R18 1.83710 -0.00033 0.00026 0.00308 0.00339 1.84049 - R19 3.91603 0.00014 -0.00093 -0.00399 -0.00488 3.91115 - R20 3.71017 -0.00005 0.00051 -0.00860 -0.00824 3.70193 - R21 4.78608 -0.00018 0.00137 0.01506 0.01637 4.80245 - R22 1.85564 -0.00061 -0.00023 -0.00179 -0.00203 1.85362 - R23 1.83157 0.00036 -0.00013 -0.00088 -0.00101 1.83056 - R24 4.48114 -0.00012 0.00132 -0.00082 0.00082 4.48195 - R25 1.84912 -0.00002 0.00011 0.00114 0.00139 1.85051 - R26 1.86254 0.00088 -0.00011 -0.00103 -0.00118 1.86136 - R27 4.03308 0.00022 -0.00211 -0.01437 -0.01647 4.01661 - R28 1.83436 0.00002 -0.00036 -0.00420 -0.00456 1.82980 - R29 1.83708 -0.00100 -0.00009 -0.00179 -0.00152 1.83556 - R30 3.64336 -0.00105 -0.00102 -0.04300 -0.04364 3.59972 - R31 4.76367 0.00089 0.00324 0.00498 0.00780 4.77147 - R32 1.85563 0.00029 0.00073 0.00894 0.00966 1.86529 - R33 1.83234 0.00063 -0.00028 -0.00254 -0.00282 1.82953 - R34 1.85729 -0.00067 0.00013 0.00169 0.00183 1.85912 - R35 1.83800 -0.00262 -0.00011 -0.00727 -0.00737 1.83062 - R36 6.37124 0.00431 0.00461 0.01769 0.02224 6.39348 - R37 5.64611 -0.00180 0.00063 -0.00782 -0.00713 5.63898 - R38 1.84730 -0.00013 -0.00050 -0.00489 -0.00533 1.84197 - R39 1.85069 -0.00011 0.00032 0.00242 0.00274 1.85343 - R40 1.84560 0.00259 0.00018 0.00720 0.00737 1.85297 - R41 1.83058 0.00102 0.00014 0.00387 0.00400 1.83458 - R42 1.85282 -0.00108 -0.00021 -0.00240 -0.00261 1.85022 - R43 1.83420 -0.00084 0.00009 0.00112 0.00121 1.83541 - A1 1.84988 -0.00212 0.00115 0.01551 0.01607 1.86595 - A2 2.49853 -0.00771 -0.00106 -0.02012 -0.02172 2.47681 - A3 1.83676 0.00926 -0.00310 -0.01930 -0.02367 1.81309 - A4 3.10675 -0.00513 0.00172 -0.00166 -0.00041 3.10633 - A5 2.85228 -0.00123 -0.00063 -0.01498 -0.01544 2.83684 - A6 2.34133 0.00076 -0.00062 0.00930 0.00896 2.35030 - A7 1.37027 -0.00024 0.00003 -0.00355 -0.00295 1.36732 - A8 3.12193 -0.00065 -0.00113 -0.01838 -0.01979 3.10214 - A9 1.79094 0.00089 0.00110 0.02193 0.02275 1.81369 - A10 1.93354 -0.00172 -0.00154 -0.03072 -0.03213 1.90141 - A11 2.38549 -0.00097 -0.00351 -0.03095 -0.03492 2.35057 - A12 3.07281 -0.00077 -0.00046 -0.02339 -0.02398 3.04883 - A13 2.34041 0.00084 -0.00012 0.01634 0.01767 2.35808 - A14 0.82499 -0.00051 0.00021 -0.00419 -0.00406 0.82093 - A15 1.81774 0.00163 0.00075 0.01929 0.02026 1.83800 - A16 1.45205 -0.00068 -0.00026 -0.01023 -0.01041 1.44163 - A17 3.00042 -0.00105 -0.00034 -0.00984 -0.01048 2.98994 - A18 1.61653 0.00108 -0.00005 0.01022 0.01012 1.62665 - A19 1.04036 -0.00079 -0.00173 -0.01037 -0.01244 1.02792 - A20 1.83971 -0.00025 -0.00033 -0.00692 -0.00735 1.83236 - A21 2.04127 0.00028 0.00038 -0.00011 0.00040 2.04167 - A22 2.04908 0.00042 -0.00065 -0.00115 -0.00172 2.04737 - A23 2.13072 -0.00038 0.00000 -0.00519 -0.00523 2.12549 - A24 1.37634 -0.00001 0.00015 0.00087 0.00072 1.37706 - A25 1.84311 0.00011 -0.00029 -0.00218 -0.00247 1.84063 - A26 1.68958 -0.00139 -0.00204 -0.02420 -0.02620 1.66338 - A27 1.54148 0.00119 0.00155 0.02373 0.02518 1.56666 - A28 2.90303 0.00024 0.00139 -0.00039 0.00094 2.90398 - A29 1.85899 0.00131 -0.00104 0.00773 0.00479 1.86378 - A30 2.63778 -0.00043 0.00124 -0.00061 -0.00024 2.63754 - A31 1.78483 -0.00083 0.00021 -0.00236 -0.00351 1.78131 - A32 2.51214 0.00067 -0.00074 -0.00383 -0.00427 2.50787 - A33 0.84622 -0.00042 0.00012 -0.00331 -0.00301 0.84321 - A34 2.27042 -0.00005 0.00069 -0.02207 -0.02112 2.24930 - A35 2.19763 0.00022 0.00065 0.00440 0.00494 2.20257 - A36 1.38470 -0.00150 -0.00132 -0.02029 -0.02180 1.36291 - A37 1.97479 -0.00054 -0.00147 -0.00815 -0.00970 1.96509 - A38 1.97491 -0.00031 -0.00018 -0.00937 -0.00977 1.96514 - A39 1.52209 -0.00069 -0.00236 -0.01179 -0.01447 1.50762 - A40 0.95857 0.00056 -0.00074 -0.00004 -0.00069 0.95787 - A41 1.42281 0.00069 0.00047 0.00263 0.00290 1.42570 - A42 2.80381 -0.00298 -0.00434 -0.04350 -0.04800 2.75581 - A43 1.84400 0.00052 0.00015 -0.00132 -0.00136 1.84265 - A44 2.09774 -0.00138 -0.00002 -0.01079 -0.01087 2.08687 - A45 2.21150 -0.00090 0.00061 -0.00059 -0.00009 2.21141 - A46 1.82974 0.00071 -0.00120 -0.01323 -0.01443 1.81531 - A47 1.98337 0.00046 0.00056 0.01128 0.01173 1.99510 - A48 1.81859 0.00021 0.00025 0.00768 0.00794 1.82654 - A49 1.97337 -0.00014 0.00033 0.00315 0.00340 1.97676 - A50 1.69376 0.00030 0.00106 0.00461 0.00576 1.69951 - A51 2.48868 -0.00014 -0.00048 -0.01123 -0.01164 2.47704 - A52 2.75456 -0.00059 -0.00138 -0.01079 -0.01232 2.74224 - A53 2.72399 -0.00065 -0.00374 -0.01437 -0.01827 2.70572 - A54 1.77749 0.00240 -0.00070 -0.00842 -0.00922 1.76827 - A55 1.68017 -0.00700 -0.00232 -0.00029 -0.00278 1.67739 - A56 2.77405 0.00313 -0.00040 -0.01826 -0.01884 2.75521 - A57 1.85171 -0.00147 -0.00055 -0.01790 -0.01845 1.83326 - A58 3.02202 -0.00023 0.00236 0.00484 0.00729 3.02930 - A59 2.73253 0.00043 0.00220 0.00822 0.01066 2.74319 - A60 1.86235 -0.00010 0.00066 0.00755 0.00821 1.87056 - A61 1.55328 -0.00004 -0.00025 0.00045 0.00011 1.55339 - A62 2.58954 -0.00011 -0.00050 -0.00469 -0.00536 2.58418 - A63 1.72567 -0.00017 -0.00049 -0.00423 -0.00479 1.72088 - A64 2.60827 -0.00026 -0.00107 -0.01620 -0.01727 2.59100 - A65 1.04415 -0.00004 -0.00011 -0.00214 -0.00198 1.04217 - A66 3.72448 -0.00083 -0.00044 -0.00879 -0.00937 3.71510 - A67 3.13160 0.00023 -0.00040 -0.00401 -0.00478 3.12682 - A68 2.42095 0.00063 -0.00820 0.00266 -0.00577 2.41518 - A69 3.18010 -0.00105 0.00165 0.00836 0.00972 3.18982 - D1 3.12300 0.00028 0.00001 0.01159 0.01187 3.13488 - D2 -0.59504 0.00271 -0.00971 -0.05475 -0.06444 -0.65948 - D3 1.01092 -0.00172 0.00036 -0.00043 0.00002 1.01093 - D4 2.40329 -0.00229 -0.00221 0.00487 0.00261 2.40590 - D5 -1.78509 0.00154 0.00601 0.04408 0.05068 -1.73441 - D6 -0.39271 0.00097 0.00345 0.04938 0.05327 -0.33944 - D7 0.61965 -0.00117 0.00849 -0.02215 -0.01397 0.60569 - D8 -2.44117 -0.00051 0.01022 0.01045 0.01991 -2.42126 - D9 -3.09601 -0.00078 -0.00056 -0.08186 -0.08165 3.10552 - D10 0.12635 -0.00011 0.00118 -0.04926 -0.04777 0.07857 - D11 2.82882 0.00016 -0.00607 -0.01881 -0.02471 2.80410 - D12 2.05676 0.00025 -0.00508 -0.00817 -0.01307 2.04369 - D13 -2.12975 0.00030 -0.00613 -0.02292 -0.02898 -2.15872 - D14 -0.06879 0.00222 -0.00356 0.01105 0.00740 -0.06140 - D15 -0.73766 0.00060 0.00633 0.02627 0.03291 -0.70475 - D16 2.33496 0.00143 0.00049 0.06061 0.06115 2.39610 - D17 0.44215 0.00110 0.00230 0.03308 0.03539 0.47754 - D18 -3.05244 0.00144 -0.00605 0.04490 0.03875 -3.01369 - D19 0.09054 0.00147 -0.00592 0.04552 0.03901 0.12956 - D20 1.31178 0.00035 -0.00047 -0.00419 -0.00464 1.30713 - D21 -3.07801 0.00102 -0.00181 0.04797 0.04622 -3.03179 - D22 -1.89908 0.00117 -0.00634 0.03000 0.02351 -1.87557 - D23 -0.00568 0.00183 -0.00768 0.08216 0.07437 0.06870 - D24 1.96315 0.00054 0.00186 0.02734 0.02929 1.99244 - D25 -2.42663 0.00121 0.00052 0.07951 0.08015 -2.34648 - D26 -1.17406 -0.00005 0.00604 0.03039 0.03678 -1.13728 - D27 -1.60859 -0.00009 0.00330 0.00055 0.00386 -1.60473 - D28 3.10177 0.00114 0.00051 -0.03614 -0.03557 3.06620 - D29 -1.16548 0.00097 -0.00163 0.07383 0.07218 -1.09330 - D30 1.75428 0.00116 -0.00029 0.07362 0.07314 1.82742 - D31 -3.11998 -0.00044 -0.00071 0.00103 0.00024 -3.11974 - D32 -0.20022 -0.00024 0.00063 0.00081 0.00120 -0.19902 - D33 1.44150 0.00193 0.00399 0.12220 0.12608 1.56757 - D34 -1.61819 0.00066 -0.00316 -0.00053 -0.00404 -1.62223 - D35 -1.78895 0.00091 0.00337 0.09316 0.09681 -1.69215 - D36 1.43454 -0.00036 -0.00379 -0.02956 -0.03331 1.40123 - D37 2.98801 -0.00048 -0.00013 -0.00462 -0.00482 2.98319 - D38 -0.09339 -0.00002 -0.00037 -0.00053 -0.00089 -0.09428 - D39 2.03622 -0.00090 0.00466 -0.00404 0.00019 2.03641 - D40 -1.54380 -0.00101 0.00777 -0.00279 0.00449 -1.53930 - D41 -1.86408 -0.00046 0.00229 -0.00608 -0.00406 -1.86814 - D42 0.37672 -0.00013 0.00210 0.00328 0.00534 0.38206 - D43 2.40093 -0.00032 0.00227 -0.00070 0.00143 2.40236 - D44 -1.04857 -0.00072 -0.00064 -0.01085 -0.01143 -1.06000 - D45 1.70497 -0.00050 -0.00080 -0.00895 -0.01005 1.69492 - D46 -2.33741 -0.00017 -0.00099 0.00041 -0.00065 -2.33807 - D47 -0.31320 -0.00036 -0.00083 -0.00357 -0.00457 -0.31777 - D48 2.52048 -0.00076 -0.00374 -0.01371 -0.01742 2.50306 - D49 0.46762 -0.00029 0.00264 0.00461 0.00718 0.47480 - D50 2.04360 0.00007 -0.00220 -0.02951 -0.03184 2.01176 - D51 -1.93381 -0.00046 -0.00229 -0.04807 -0.05032 -1.98413 - D52 0.03260 -0.00039 -0.00156 -0.02864 -0.03026 0.00234 - D53 -2.01931 -0.00022 -0.00116 -0.00564 -0.00669 -2.02600 - D54 -2.18062 -0.00047 -0.00269 -0.03553 -0.03814 -2.21876 - D55 -0.01692 0.00010 -0.00068 -0.00537 -0.00594 -0.02287 - D56 -0.17824 -0.00015 -0.00221 -0.03527 -0.03739 -0.21562 - D57 -1.94182 -0.00018 0.00050 -0.00236 -0.00204 -1.94386 - D58 2.39605 0.00013 0.00010 -0.00224 -0.00196 2.39409 - D59 0.48585 0.00065 -0.00113 0.00407 0.00339 0.48924 - D60 2.33929 0.00075 -0.00057 0.02345 0.02317 2.36246 - D61 2.44766 0.00004 -0.00125 -0.00136 -0.00245 2.44520 - D62 -1.98209 0.00013 -0.00069 0.01802 0.01733 -1.96476 - D63 -3.11369 -0.00020 0.00017 -0.00476 -0.00484 -3.11853 - D64 -0.01253 0.00040 0.00385 0.05569 0.05940 0.04687 - D65 -1.23474 0.00076 0.00361 0.03540 0.03908 -1.19565 - D66 3.04342 0.00114 0.00302 0.07019 0.07300 3.11642 - D67 1.98721 -0.00053 -0.00335 -0.08522 -0.08847 1.89874 - D68 -0.01782 -0.00015 -0.00394 -0.05043 -0.05455 -0.07237 - D69 -1.05900 0.00044 0.00257 0.04909 0.05178 -1.00722 - D70 -0.74727 0.00043 0.00253 0.04778 0.05034 -0.69693 - D71 1.98500 0.00027 0.00157 0.03024 0.03174 2.01674 - D72 0.03368 -0.00003 0.00336 0.03874 0.04216 0.07584 - D73 0.34542 -0.00004 0.00332 0.03743 0.04072 0.38614 - D74 3.07768 -0.00020 0.00236 0.01988 0.02212 3.09981 - D75 0.85133 -0.00092 -0.00185 -0.02320 -0.02515 0.82618 - D76 -0.14177 0.00027 -0.00072 -0.00063 -0.00130 -0.14307 - D77 -1.31856 -0.00055 -0.00079 -0.00534 -0.00601 -1.32457 - D78 2.61072 -0.00292 -0.00592 -0.04967 -0.05563 2.55509 - D79 -0.79672 -0.00028 0.00021 -0.01020 -0.00982 -0.80654 - D80 -1.59528 0.00023 0.00321 -0.00226 0.00087 -1.59441 - D81 -2.80865 0.00108 0.00344 0.00909 0.01251 -2.79614 - D82 1.93801 -0.00003 0.00459 0.01388 0.01813 1.95613 - D83 0.51192 -0.00001 -0.00453 -0.01719 -0.02181 0.49010 - D84 -2.72367 -0.00122 -0.00269 -0.02399 -0.02638 -2.75006 - D85 -0.14504 0.00114 -0.00466 0.04074 0.03620 -0.10884 - D86 2.70553 0.00067 -0.00484 0.05825 0.05323 2.75876 - D87 0.18750 -0.00068 0.00084 -0.04064 -0.04026 0.14724 - D88 -3.06438 0.00062 0.00276 -0.00002 0.00286 -3.06152 - D89 -2.12450 -0.00079 0.00585 -0.01340 -0.00767 -2.13217 - D90 2.45288 0.00002 0.00003 0.00016 0.00024 2.45312 - D91 -3.13286 -0.00032 -0.00118 -0.01814 -0.01937 3.13095 - D92 2.26603 -0.00027 -0.00176 -0.03481 -0.03659 2.22945 - Item Value Threshold Converged? - Maximum Force 0.009262 0.000450 NO - RMS Force 0.001492 0.000300 NO - Maximum Displacement 0.645311 0.001800 NO - RMS Displacement 0.171262 0.001200 NO - Predicted change in Energy=-1.767477D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:08:35 2024, MaxMem= 13421772800 cpu: 2.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.082885 3.571098 -0.626256 - 2 1 0 -0.148661 3.643631 -0.906524 - 3 1 0 -1.351163 2.653855 -0.775948 - 4 8 0 -1.458173 0.205954 -0.696567 - 5 1 0 -0.488924 0.361039 -0.738845 - 6 1 0 -1.538906 -0.763954 -0.662064 - 7 8 0 1.323234 0.076595 -0.936895 - 8 1 0 1.849160 0.266831 -0.142715 - 9 1 0 1.235693 -0.902737 -0.961961 - 10 8 0 1.210314 -3.960705 1.725257 - 11 1 0 1.865864 -3.519859 2.292185 - 12 1 0 0.762336 -4.599591 2.308103 - 13 8 0 -2.769277 -3.003880 -0.918648 - 14 1 0 -1.798490 -3.030860 -0.780836 - 15 1 0 -3.155366 -3.367695 -0.108133 - 16 8 0 0.000537 -2.587597 -0.546301 - 17 1 0 0.156887 -2.765849 0.403807 - 18 1 0 0.551824 -3.279731 -0.979014 - 19 8 0 1.580552 3.839854 -1.409842 - 20 1 0 2.185916 3.302557 -0.878396 - 21 1 0 1.733899 3.571763 -2.330766 - 22 8 0 -3.371932 1.368147 1.123954 - 23 1 0 -2.698545 0.971573 0.520971 - 24 1 0 -4.218616 1.115705 0.728099 - 25 8 0 -1.114402 6.917854 0.947195 - 26 1 0 -0.333427 6.773711 0.366530 - 27 1 0 -1.087186 7.861442 1.164745 - 28 8 0 -3.018223 4.148466 1.337769 - 29 1 0 -2.294770 4.189703 0.685840 - 30 1 0 -3.185122 3.182866 1.379178 - 31 8 0 1.155623 6.634726 -0.852735 - 32 1 0 1.362556 5.688470 -1.005236 - 33 1 0 1.933208 6.991887 -0.394164 - 34 8 0 1.722779 -4.696042 -0.967000 - 35 1 0 1.834900 -4.659320 0.004958 - 36 1 0 2.611327 -4.681927 -1.358945 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.978053 0.000000 - 3 H 0.967324 1.562920 0.000000 - 4 O 3.386736 3.684634 2.451525 0.000000 - 5 H 3.266489 3.304437 2.449865 0.982489 0.000000 - 6 H 4.359118 4.628104 3.424855 0.973873 1.540768 - 7 O 4.254110 3.858903 3.717602 2.794766 1.845006 - 8 H 4.443972 3.997183 4.042392 3.353940 2.414722 - 9 H 5.050119 4.752785 4.401791 2.925157 2.149700 - 10 O 8.216839 8.160821 7.521276 5.508820 5.257060 - 11 H 8.215480 8.099731 7.607723 5.819240 5.458346 - 12 H 8.875554 8.894630 8.160314 6.087032 5.954611 - 13 O 6.794097 7.145430 5.834499 3.474384 4.068786 - 14 H 6.642427 6.876522 5.702290 3.255746 3.636166 - 15 H 7.260198 7.670488 6.321407 3.999710 4.627220 - 16 O 6.253777 6.243414 5.417809 3.155050 2.995179 - 17 H 6.538728 6.549179 5.747976 3.556804 3.391187 - 18 H 7.051991 6.959086 6.234584 4.033592 3.794212 - 19 O 2.789290 1.811632 3.225425 4.790391 4.103063 - 20 H 3.289491 2.359527 3.597532 4.785541 3.978287 - 21 H 3.292359 2.361707 3.574580 4.918191 4.217096 - 22 O 3.627115 4.437358 3.057153 2.885734 3.577153 - 23 H 3.268642 3.959741 2.515455 1.899235 2.615782 - 24 H 4.206666 5.062306 3.584739 3.236876 4.078241 - 25 O 3.698313 3.884517 4.605102 6.918796 6.798954 - 26 H 3.435701 3.384111 4.394799 6.747641 6.509101 - 27 H 4.649167 4.791755 5.563716 7.887244 7.761290 - 28 O 2.817140 3.677785 3.079083 4.702731 5.005425 - 29 H 1.890221 2.727564 2.320787 4.298977 4.466484 - 30 H 2.931192 3.828425 2.878858 4.019088 4.440519 - 31 O 3.801056 3.263541 4.705019 6.941573 6.486652 - 32 H 3.256850 2.544580 4.077466 6.173311 5.646278 - 33 H 4.566451 3.975866 5.454482 7.592220 7.067791 - 34 O 8.736902 8.547285 7.969103 5.849885 5.524287 - 35 H 8.755095 8.585121 8.015194 5.916701 5.581881 - 36 H 9.071740 8.782774 8.357925 6.394604 5.952107 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.995647 0.000000 - 8 H 3.579278 0.971344 0.000000 - 9 H 2.794208 0.983557 1.554154 0.000000 - 10 O 4.845279 4.837313 4.665780 4.070989 0.000000 - 11 H 5.283471 4.863733 4.502004 4.223258 0.972368 - 12 H 5.369331 5.719383 5.556056 4.958237 0.973945 - 13 O 2.568447 5.122334 5.712231 4.522882 4.872668 - 14 H 2.284810 4.407470 4.958559 3.710523 4.024676 - 15 H 3.114362 5.710327 6.185164 5.107488 4.772016 - 16 O 2.389343 3.000002 3.424624 2.130056 2.917012 - 17 H 2.831851 3.352213 3.515625 2.549574 2.069691 - 18 H 3.286449 3.444093 3.867891 2.473473 2.865382 - 19 O 5.611171 3.801580 3.800560 4.776159 8.415144 - 20 H 5.518841 3.339831 3.141698 4.312123 7.777261 - 21 H 5.682803 3.785197 3.965278 4.705633 8.571087 - 22 O 3.331021 5.287701 5.484264 5.544201 7.053737 - 23 H 2.399247 4.370476 4.649598 4.603298 6.407562 - 24 H 3.556195 5.879120 6.188442 6.056393 7.499170 - 25 O 7.860031 7.502978 7.362521 8.386266 11.151355 - 26 H 7.702439 7.021025 6.882043 7.947004 10.929637 - 27 H 8.828292 8.416107 8.246800 9.312866 12.056361 - 28 O 5.506321 6.372007 6.399245 6.992796 9.153650 - 29 H 5.189113 5.713220 5.766073 6.411893 8.932814 - 30 H 4.738574 5.944609 6.013603 6.458845 8.394655 - 31 O 7.876376 6.560812 6.444782 7.538680 10.904687 - 32 H 7.083080 5.612428 5.511342 6.592570 10.029224 - 33 H 8.501789 6.963324 6.730280 7.945691 11.179168 - 34 O 5.117899 4.789427 5.032447 3.824453 2.837532 - 35 H 5.196283 4.855696 4.928384 3.925034 1.958979 - 36 H 5.749834 4.947812 5.152700 4.041317 3.463423 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.543972 0.000000 - 13 O 5.662175 5.042867 0.000000 - 14 H 4.807294 4.308166 0.980892 0.000000 - 15 H 5.567534 4.764887 0.968690 1.551483 0.000000 - 16 O 3.522153 3.574364 2.825563 1.867615 3.280284 - 17 H 2.656146 2.712107 3.219936 2.301545 3.405190 - 18 H 3.533427 3.548448 3.333085 2.371748 3.809124 - 19 O 8.243287 9.258338 8.123976 7.682466 8.721934 - 20 H 7.529966 8.638536 8.020393 7.483126 8.579910 - 21 H 8.466416 9.446378 8.093933 7.646874 8.775026 - 22 O 7.258917 7.355833 4.863130 5.045315 4.898279 - 23 H 6.644095 6.797750 4.228679 4.303983 4.408367 - 24 H 7.807415 7.744088 4.667263 5.032683 4.683019 - 25 O 10.937863 11.748436 10.230386 10.120819 10.539059 - 26 H 10.700590 11.589754 10.158067 9.979603 10.537398 - 27 H 11.812098 12.649322 11.190406 11.087537 11.488738 - 28 O 9.141577 9.579283 7.503962 7.584125 7.655202 - 29 H 8.906660 9.446128 7.385606 7.384712 7.647568 - 30 H 8.442308 8.775646 6.612772 6.723005 6.717353 - 31 O 10.654134 11.677133 10.407301 10.107201 10.917302 - 32 H 9.793857 10.825094 9.624785 9.277353 10.160243 - 33 H 10.849784 11.959747 11.059105 10.701894 11.545403 - 34 O 3.467877 3.414389 4.800450 3.899592 5.128201 - 35 H 2.555531 2.541346 4.979154 4.058432 5.155951 - 36 H 3.903443 4.107650 5.653371 4.744124 6.045368 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979246 0.000000 - 18 H 0.984992 1.527169 0.000000 - 19 O 6.674899 6.996531 7.206413 0.000000 - 20 H 6.291271 6.525837 6.782839 0.968291 0.000000 - 21 H 6.642784 7.080267 7.082902 0.971334 1.544724 - 22 O 5.459964 5.482800 6.435923 6.087410 6.216190 - 23 H 4.592581 4.704842 5.557737 5.501432 5.590141 - 24 H 5.756717 5.858042 6.707548 6.754416 6.955658 - 25 O 9.686445 9.781899 10.510820 4.721492 5.224486 - 26 H 9.411635 9.552225 10.181643 3.927637 4.466076 - 27 H 10.643930 10.726885 11.463324 5.469780 5.972524 - 28 O 7.618213 7.665595 8.561006 5.365942 5.719266 - 29 H 7.260744 7.380371 8.165004 4.419548 4.828085 - 30 H 6.866887 6.892574 7.828857 5.560748 5.827436 - 31 O 9.299429 9.536623 9.933629 2.881361 3.487909 - 32 H 8.399941 8.655318 9.004810 1.904891 2.527170 - 33 H 9.773683 9.950149 10.380579 3.330357 3.729544 - 34 O 2.754749 2.838446 1.837720 8.548559 8.012486 - 35 H 2.821490 2.561258 2.125499 8.619879 8.018417 - 36 H 3.444246 3.578118 2.520328 8.584046 8.010237 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.546795 0.000000 - 23 H 5.877070 0.987071 0.000000 - 24 H 7.128907 0.968143 1.540874 0.000000 - 25 O 5.482169 5.993908 6.168423 6.584002 0.000000 - 26 H 4.669231 6.247105 6.267571 6.873024 0.983804 - 27 H 6.211157 6.883648 7.105014 7.449932 0.968724 - 28 O 6.031036 2.810872 3.295755 3.318174 3.383282 - 29 H 5.070694 3.051787 3.247550 3.626628 2.984021 - 30 H 6.173467 1.842075 2.421383 2.401076 4.292392 - 31 O 3.449743 7.221005 6.986629 7.863910 2.910829 - 32 H 2.524951 6.753815 6.408663 7.420519 3.385069 - 33 H 3.935404 7.878810 7.650803 8.581021 3.330563 - 34 O 8.379533 8.191615 7.340573 8.482331 12.107696 - 35 H 8.556666 8.043233 7.247437 8.397553 11.984037 - 36 H 8.356896 8.863835 7.980657 9.198718 12.399768 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.545464 0.000000 - 28 O 3.878575 4.188679 0.000000 - 29 H 3.259743 3.894775 0.974728 0.000000 - 30 H 4.695933 5.131900 0.980792 1.512338 0.000000 - 31 O 1.929558 3.256570 5.329239 4.500063 5.978197 - 32 H 2.436360 3.928341 5.201202 4.299078 5.713568 - 33 H 2.400810 3.508433 5.966683 5.185985 6.621985 - 34 O 11.728662 13.043414 10.296328 9.890857 9.574405 - 35 H 11.642447 12.909422 10.144273 9.788922 9.412172 - 36 H 11.953262 13.318563 10.813877 10.341990 10.146482 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980550 0.000000 - 33 H 0.970819 1.548531 0.000000 - 34 O 11.345529 10.390828 11.703850 0.000000 - 35 H 11.346917 10.407706 11.658455 0.979093 0.000000 - 36 H 11.421119 10.451300 11.733225 0.971256 1.569580 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.35D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.620248 -0.239029 0.630585 - 2 1 0 2.598928 0.738778 0.625525 - 3 1 0 1.730028 -0.538696 0.861723 - 4 8 0 -0.694915 -0.898241 0.842996 - 5 1 0 -0.633143 0.051515 0.599210 - 6 1 0 -1.652040 -1.078075 0.843834 - 7 8 0 -1.091494 1.806837 0.263345 - 8 1 0 -0.937819 2.094414 -0.651638 - 9 1 0 -2.058416 1.636965 0.323245 - 10 8 0 -5.051831 0.537283 -2.207194 - 11 1 0 -4.665046 1.038431 -2.945264 - 12 1 0 -5.634904 -0.120067 -2.627294 - 13 8 0 -3.769527 -2.389135 1.471756 - 14 1 0 -3.885907 -1.507803 1.057199 - 15 1 0 -4.080617 -3.027512 0.812925 - 16 8 0 -3.610986 0.178788 0.303665 - 17 1 0 -3.786285 0.033867 -0.648801 - 18 1 0 -4.359845 0.763212 0.564183 - 19 8 0 2.621422 2.550101 0.600723 - 20 1 0 2.038744 2.920079 -0.078386 - 21 1 0 2.323633 2.938539 1.439728 - 22 8 0 0.675646 -3.138610 -0.352733 - 23 1 0 0.206366 -2.360063 0.031911 - 24 1 0 0.497547 -3.853451 0.275428 - 25 8 0 5.982447 -0.406499 -0.900781 - 26 1 0 5.754627 0.492147 -0.571532 - 27 1 0 6.922939 -0.353522 -1.126825 - 28 8 0 3.413310 -2.597767 -0.689902 - 29 1 0 3.374187 -1.715358 -0.277688 - 30 1 0 2.468760 -2.861217 -0.670594 - 31 8 0 5.453467 2.251226 0.162048 - 32 1 0 4.489294 2.401927 0.257637 - 33 1 0 5.743463 2.892066 -0.507068 - 34 8 0 -5.880291 1.738572 0.226353 - 35 1 0 -5.837037 1.565788 -0.736402 - 36 1 0 -5.957419 2.699823 0.342048 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5328403 0.1467172 0.1258498 - Leave Link 202 at Mon Mar 18 18:08:35 2024, MaxMem= 13421772800 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 819.3908131150 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3399 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.42D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 192 - GePol: Fraction of low-weight points (<1% of avg) = 5.65% - GePol: Cavity surface area = 419.253 Ang**2 - GePol: Cavity volume = 370.864 Ang**3 - Leave Link 301 at Mon Mar 18 18:08:35 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.36D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:08:36 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:08:36 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999624 0.026332 -0.004245 0.006430 Ang= 3.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.437757851032 - Leave Link 401 at Mon Mar 18 18:08:37 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34659603. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. - Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1546 622. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. - Iteration 1 A^-1*A deviation from orthogonality is 1.54D-14 for 2498 2445. - E= -917.217191792475 - DIIS: error= 5.48D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.217191792475 IErMin= 1 ErrMin= 5.48D-03 - ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 - IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - GapD= 0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.02D-04 MaxDP=2.36D-02 OVMax= 3.47D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.02D-04 CP: 9.99D-01 - E= -917.235196037041 Delta-E= -0.018004244566 Rises=F Damp=F - DIIS: error= 5.98D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.235196037041 IErMin= 2 ErrMin= 5.98D-04 - ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.14D-02 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 - Coeff-Com: -0.526D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.522D-01 0.105D+01 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=3.43D-03 DE=-1.80D-02 OVMax= 5.00D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 8.96D-05 CP: 9.99D-01 1.08D+00 - E= -917.235263076181 Delta-E= -0.000067039140 Rises=F Damp=F - DIIS: error= 6.06D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.235263076181 IErMin= 2 ErrMin= 5.98D-04 - ErrMax= 6.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 1.60D-04 - IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 - Coeff-Com: -0.430D-01 0.618D+00 0.425D+00 - Coeff-En: 0.000D+00 0.365D+00 0.635D+00 - Coeff: -0.124D-01 0.438D+00 0.574D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=4.86D-05 MaxDP=3.26D-03 DE=-6.70D-05 OVMax= 3.68D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.01D-05 CP: 9.99D-01 1.09D+00 7.01D-01 - E= -917.235391654857 Delta-E= -0.000128578676 Rises=F Damp=F - DIIS: error= 3.02D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.235391654857 IErMin= 4 ErrMin= 3.02D-04 - ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-05 BMatP= 1.60D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 - Coeff-Com: -0.102D-01 0.906D-01 0.347D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.233D+00 0.767D+00 - Coeff: -0.101D-01 0.903D-01 0.347D+00 0.573D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=1.71D-05 MaxDP=1.08D-03 DE=-1.29D-04 OVMax= 1.22D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.73D-06 CP: 9.99D-01 1.09D+00 8.30D-01 7.13D-01 - E= -917.235436894910 Delta-E= -0.000045240053 Rises=F Damp=F - DIIS: error= 1.75D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.235436894910 IErMin= 5 ErrMin= 1.75D-05 - ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 6.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-02-0.238D-03 0.976D-01 0.198D+00 0.706D+00 - Coeff: -0.118D-02-0.238D-03 0.976D-01 0.198D+00 0.706D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=1.99D-06 MaxDP=1.13D-04 DE=-4.52D-05 OVMax= 1.14D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.55D-06 CP: 9.99D-01 1.09D+00 8.37D-01 7.31D-01 8.48D-01 - E= -917.235436991621 Delta-E= -0.000000096711 Rises=F Damp=F - DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.235436991621 IErMin= 6 ErrMin= 1.25D-05 - ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.540D-03-0.108D-01 0.154D-01 0.473D-01 0.445D+00 0.503D+00 - Coeff: 0.540D-03-0.108D-01 0.154D-01 0.473D-01 0.445D+00 0.503D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=7.98D-07 MaxDP=5.14D-05 DE=-9.67D-08 OVMax= 4.80D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.52D-07 CP: 9.99D-01 1.09D+00 8.39D-01 7.34D-01 8.90D-01 - CP: 5.63D-01 - E= -917.235437079799 Delta-E= -0.000000088178 Rises=F Damp=F - DIIS: error= 5.41D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.235437079799 IErMin= 7 ErrMin= 5.41D-07 - ErrMax= 5.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.161D-03-0.297D-02 0.288D-02 0.103D-01 0.110D+00 0.130D+00 - Coeff-Com: 0.750D+00 - Coeff: 0.161D-03-0.297D-02 0.288D-02 0.103D-01 0.110D+00 0.130D+00 - Coeff: 0.750D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=6.97D-08 MaxDP=3.51D-06 DE=-8.82D-08 OVMax= 3.26D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.47D-08 CP: 9.99D-01 1.09D+00 8.40D-01 7.34D-01 8.93D-01 - CP: 5.70D-01 9.89D-01 - E= -917.235437079897 Delta-E= -0.000000000098 Rises=F Damp=F - DIIS: error= 4.11D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.235437079897 IErMin= 8 ErrMin= 4.11D-07 - ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 2.57D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.332D-04-0.514D-03-0.106D-03 0.534D-03 0.128D-01 0.169D-01 - Coeff-Com: 0.447D+00 0.523D+00 - Coeff: 0.332D-04-0.514D-03-0.106D-03 0.534D-03 0.128D-01 0.169D-01 - Coeff: 0.447D+00 0.523D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=3.11D-08 MaxDP=1.97D-06 DE=-9.83D-11 OVMax= 1.77D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.90D-08 CP: 9.99D-01 1.09D+00 8.40D-01 7.34D-01 8.94D-01 - CP: 5.71D-01 1.03D+00 6.80D-01 - E= -917.235437080022 Delta-E= -0.000000000125 Rises=F Damp=F - DIIS: error= 7.63D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.235437080022 IErMin= 9 ErrMin= 7.63D-08 - ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.546D-05 0.131D-03-0.311D-03-0.828D-03-0.690D-02-0.765D-02 - Coeff-Com: 0.688D-01 0.167D+00 0.780D+00 - Coeff: -0.546D-05 0.131D-03-0.311D-03-0.828D-03-0.690D-02-0.765D-02 - Coeff: 0.688D-01 0.167D+00 0.780D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=6.23D-09 MaxDP=2.67D-07 DE=-1.25D-10 OVMax= 3.61D-07 - - Error on total polarization charges = 0.01923 - SCF Done: E(RB3LYP) = -917.235437080 A.U. after 9 cycles - NFock= 9 Conv=0.62D-08 -V/T= 2.0094 - KE= 9.086997174729D+02 PE=-3.802640872417D+03 EE= 1.157314904749D+03 - Leave Link 502 at Mon Mar 18 18:08:51 2024, MaxMem= 13421772800 cpu: 367.8 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:08:53 2024, MaxMem= 13421772800 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:08:53 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:08:55 2024, MaxMem= 13421772800 cpu: 56.9 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.44093600D+00 6.02071171D+00-2.85648273D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003449393 0.002499589 0.000858549 - 2 1 0.001127748 -0.001876673 -0.000825601 - 3 1 0.000402288 -0.003583249 -0.002412363 - 4 8 -0.003446521 0.003478039 0.002558596 - 5 1 0.002010925 -0.002301209 0.000373948 - 6 1 -0.001615737 0.000502638 -0.001674783 - 7 8 0.001426040 -0.004366016 -0.000403249 - 8 1 -0.000482530 -0.000377365 -0.000504478 - 9 1 -0.002564428 0.004123027 0.002219454 - 10 8 0.000130792 -0.000808950 0.001909515 - 11 1 -0.000431361 -0.000276797 -0.000396463 - 12 1 0.000476838 0.001338442 -0.001622972 - 13 8 -0.000087520 0.001019900 -0.000296904 - 14 1 0.001570745 0.000485757 -0.000687350 - 15 1 -0.000767570 -0.000361961 0.000644369 - 16 8 0.000939312 0.002216685 0.001731301 - 17 1 0.000936555 -0.000251137 -0.001320184 - 18 1 0.000375058 -0.001371329 -0.000568307 - 19 8 -0.000198093 0.002355727 -0.001108347 - 20 1 0.002096501 -0.001447761 0.001700247 - 21 1 -0.000132854 0.000466947 -0.000525053 - 22 8 0.004108008 -0.005721013 -0.002787606 - 23 1 0.000418792 0.000522612 0.001950888 - 24 1 -0.003153176 0.000799760 0.000164173 - 25 8 0.004353849 -0.000444941 -0.001402530 - 26 1 -0.001810006 0.000910290 -0.000904717 - 27 1 -0.000399273 0.000922901 0.000125963 - 28 8 -0.002467373 -0.003423649 0.002789361 - 29 1 0.003087062 0.005321772 -0.001209428 - 30 1 -0.002878736 0.000702646 0.000537785 - 31 8 0.000133465 -0.001022285 0.002951329 - 32 1 0.000152528 0.000558012 -0.001371830 - 33 1 -0.000060259 0.000311869 -0.000647224 - 34 8 0.000114405 -0.000870631 -0.001497328 - 35 1 0.001185827 -0.000177397 0.000241052 - 36 1 -0.001101908 0.000145750 0.001410188 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005721013 RMS 0.001871163 - Leave Link 716 at Mon Mar 18 18:08:55 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.014504947 RMS 0.002042655 - Search for a local minimum. - Step number 34 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20427D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 33 34 - DE= -8.86D-04 DEPred=-1.77D-03 R= 5.01D-01 - TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D+00 1.2561D+00 - Trust test= 5.01D-01 RLast= 4.19D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 - ITU= 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00026 0.00039 0.00062 0.00272 0.00355 - Eigenvalues --- 0.00405 0.00432 0.00491 0.00556 0.00592 - Eigenvalues --- 0.00639 0.00656 0.00685 0.00821 0.00888 - Eigenvalues --- 0.00999 0.01022 0.01075 0.01174 0.01294 - Eigenvalues --- 0.01346 0.01417 0.01454 0.01587 0.01817 - Eigenvalues --- 0.01870 0.01947 0.02424 0.02691 0.02851 - Eigenvalues --- 0.03170 0.03558 0.03823 0.04228 0.04579 - Eigenvalues --- 0.04860 0.05119 0.05411 0.05823 0.06038 - Eigenvalues --- 0.06119 0.06453 0.06583 0.06615 0.07213 - Eigenvalues --- 0.07402 0.08246 0.08397 0.08942 0.09127 - Eigenvalues --- 0.09745 0.10213 0.10731 0.11302 0.12371 - Eigenvalues --- 0.12444 0.13629 0.13954 0.14061 0.14478 - Eigenvalues --- 0.14628 0.15479 0.15598 0.15938 0.15998 - Eigenvalues --- 0.16048 0.16273 0.16345 0.16712 0.17395 - Eigenvalues --- 0.17815 0.18226 0.19145 0.20530 0.22098 - Eigenvalues --- 0.24017 0.39955 0.40942 0.41833 0.43327 - Eigenvalues --- 0.44867 0.49368 0.49418 0.50540 0.51457 - Eigenvalues --- 0.51755 0.52505 0.52973 0.53185 0.53328 - Eigenvalues --- 0.53367 0.53389 0.53448 0.53528 0.53698 - Eigenvalues --- 0.53791 0.54775 0.56303 0.60878 0.61025 - Eigenvalues --- 0.67840 1.38508 - RFO step: Lambda=-2.95930666D-03 EMin= 2.62948504D-04 - Quartic linear search produced a step of -0.28092. - Iteration 1 RMS(Cart)= 0.07656085 RMS(Int)= 0.00389443 - Iteration 2 RMS(Cart)= 0.00332036 RMS(Int)= 0.00024715 - Iteration 3 RMS(Cart)= 0.00004765 RMS(Int)= 0.00024424 - Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024424 - ITry= 1 IFail=0 DXMaxC= 3.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84825 0.00318 0.00231 -0.00272 -0.00048 1.84777 - R2 1.82798 0.00531 0.00213 -0.00160 0.00084 1.82882 - R3 3.57200 0.00139 -0.00462 0.04646 0.04184 3.61384 - R4 3.42349 0.00205 0.00569 0.04684 0.05247 3.47596 - R5 4.63271 -0.00137 0.00809 -0.03141 -0.02267 4.61004 - R6 4.75352 0.00413 -0.00759 0.05079 0.04281 4.79633 - R7 1.85663 -0.00053 -0.00104 0.00379 0.00283 1.85946 - R8 1.84035 -0.00183 0.00106 -0.00591 -0.00485 1.83550 - R9 3.58903 -0.00437 0.00666 -0.04321 -0.03637 3.55267 - R10 4.06235 -0.00167 0.02892 -0.15572 -0.12645 3.93589 - R11 4.31766 -0.00108 0.00988 -0.04368 -0.03388 4.28378 - R12 4.51520 0.00065 -0.01611 0.07509 0.05906 4.57426 - R13 1.83557 -0.00070 0.00077 -0.00414 -0.00343 1.83215 - R14 1.85865 -0.00430 -0.00131 -0.00121 -0.00289 1.85576 - R15 7.18394 0.00065 -0.00711 0.05620 0.04882 7.23277 - R16 5.93695 -0.00025 -0.00249 0.02625 0.02364 5.96059 - R17 1.83751 -0.00064 -0.00017 -0.00154 -0.00171 1.83580 - R18 1.84049 -0.00147 -0.00095 -0.00027 -0.00115 1.83934 - R19 3.91115 0.00021 0.00137 0.00224 0.00363 3.91478 - R20 3.70193 0.00033 0.00231 0.00223 0.00459 3.70652 - R21 4.80245 -0.00062 -0.00460 -0.00178 -0.00642 4.79602 - R22 1.85362 0.00079 0.00057 -0.00144 -0.00088 1.85274 - R23 1.83056 0.00097 0.00028 0.00105 0.00133 1.83189 - R24 4.48195 0.00147 -0.00023 0.01615 0.01592 4.49787 - R25 1.85051 -0.00089 -0.00039 -0.00061 -0.00100 1.84950 - R26 1.86136 0.00101 0.00033 0.00303 0.00336 1.86473 - R27 4.01661 0.00049 0.00463 -0.00457 0.00004 4.01665 - R28 1.82980 0.00277 0.00128 0.00067 0.00191 1.83172 - R29 1.83556 -0.00016 0.00043 -0.00084 -0.00066 1.83490 - R30 3.59972 -0.00058 0.01226 -0.03230 -0.02013 3.57959 - R31 4.77147 0.00067 -0.00219 0.01831 0.01628 4.78775 - R32 1.86529 -0.00424 -0.00272 0.00215 -0.00056 1.86473 - R33 1.82953 0.00249 0.00079 0.00087 0.00166 1.83119 - R34 1.85912 -0.00105 -0.00051 -0.00085 -0.00136 1.85776 - R35 1.83062 0.00091 0.00207 -0.00695 -0.00487 1.82575 - R36 6.39348 0.00422 -0.00625 0.04387 0.03760 6.43108 - R37 5.63898 -0.00218 0.00200 0.00316 0.00518 5.64416 - R38 1.84197 0.00418 0.00150 -0.00120 0.00032 1.84229 - R39 1.85343 -0.00017 -0.00077 -0.00038 -0.00115 1.85228 - R40 1.85297 -0.00032 -0.00207 0.00293 0.00085 1.85383 - R41 1.83458 -0.00024 -0.00112 0.00051 -0.00061 1.83397 - R42 1.85022 0.00023 0.00073 -0.00117 -0.00044 1.84978 - R43 1.83541 -0.00156 -0.00034 -0.00033 -0.00067 1.83474 - A1 1.86595 -0.00681 -0.00451 -0.00615 -0.01044 1.85551 - A2 2.47681 -0.00782 0.00610 -0.03523 -0.02901 2.44779 - A3 1.81309 0.01450 0.00665 0.01810 0.02451 1.83759 - A4 3.10633 -0.00498 0.00012 0.00600 0.00655 3.11288 - A5 2.83684 -0.00038 0.00434 -0.00207 0.00216 2.83900 - A6 2.35030 0.00154 -0.00252 0.00415 0.00165 2.35194 - A7 1.36732 0.00040 0.00083 0.00585 0.00683 1.37415 - A8 3.10214 0.00440 0.00556 0.00948 0.01500 3.11713 - A9 1.81369 -0.00479 -0.00639 -0.01537 -0.02186 1.79183 - A10 1.90141 0.00127 0.00903 -0.01887 -0.01042 1.89100 - A11 2.35057 -0.00374 0.00981 -0.06104 -0.05144 2.29913 - A12 3.04883 0.00060 0.00674 -0.00971 -0.00290 3.04593 - A13 2.35808 -0.00046 -0.00496 0.00391 -0.00134 2.35674 - A14 0.82093 0.00016 0.00114 -0.00039 0.00057 0.82150 - A15 1.83800 -0.00099 -0.00569 0.01748 0.01183 1.84983 - A16 1.44163 0.00022 0.00293 -0.01116 -0.00811 1.43352 - A17 2.98994 0.00085 0.00294 -0.00479 -0.00208 2.98786 - A18 1.62665 0.00027 -0.00284 0.00971 0.00669 1.63333 - A19 1.02792 -0.00178 0.00349 -0.02391 -0.02109 1.00683 - A20 1.83236 0.00031 0.00207 -0.00505 -0.00293 1.82943 - A21 2.04167 -0.00002 -0.00011 0.01671 0.01652 2.05819 - A22 2.04737 0.00009 0.00048 0.00636 0.00682 2.05419 - A23 2.12549 -0.00064 0.00147 -0.01193 -0.01040 2.11509 - A24 1.37706 0.00009 -0.00020 -0.00142 -0.00165 1.37541 - A25 1.84063 0.00074 0.00070 -0.00001 0.00069 1.84132 - A26 1.66338 -0.00035 0.00736 -0.03479 -0.02746 1.63593 - A27 1.56666 0.00037 -0.00707 0.03084 0.02383 1.59050 - A28 2.90398 -0.00020 -0.00026 0.00708 0.00687 2.91084 - A29 1.86378 0.00081 -0.00135 0.00677 0.00566 1.86944 - A30 2.63754 -0.00017 0.00007 0.00049 0.00021 2.63776 - A31 1.78131 -0.00064 0.00099 -0.00963 -0.00850 1.77281 - A32 2.50787 0.00072 0.00120 0.00454 0.00567 2.51355 - A33 0.84321 -0.00028 0.00085 0.00149 0.00235 0.84556 - A34 2.24930 0.00037 0.00593 -0.00237 0.00338 2.25268 - A35 2.20257 0.00016 -0.00139 0.00608 0.00471 2.20728 - A36 1.36291 0.00033 0.00612 -0.01917 -0.01333 1.34958 - A37 1.96509 0.00068 0.00273 -0.00403 -0.00199 1.96310 - A38 1.96514 -0.00041 0.00274 -0.01428 -0.01143 1.95371 - A39 1.50762 -0.00108 0.00406 -0.01205 -0.00691 1.50071 - A40 0.95787 0.00021 0.00020 -0.00817 -0.00810 0.94977 - A41 1.42570 0.00024 -0.00081 0.01448 0.01364 1.43934 - A42 2.75581 -0.00140 0.01348 -0.05621 -0.04301 2.71280 - A43 1.84265 0.00032 0.00038 0.00091 0.00135 1.84399 - A44 2.08687 -0.00083 0.00305 -0.01741 -0.01534 2.07153 - A45 2.21141 -0.00072 0.00003 0.00604 0.00618 2.21759 - A46 1.81531 0.00368 0.00405 0.00299 0.00704 1.82235 - A47 1.99510 0.00082 -0.00330 0.01612 0.01281 2.00791 - A48 1.82654 -0.00012 -0.00223 -0.00449 -0.00672 1.81982 - A49 1.97676 0.00033 -0.00095 0.01385 0.01289 1.98966 - A50 1.69951 -0.00009 -0.00162 0.01818 0.01657 1.71609 - A51 2.47704 -0.00037 0.00327 -0.00948 -0.00621 2.47084 - A52 2.74224 0.00003 0.00346 -0.01361 -0.01015 2.73209 - A53 2.70572 0.00207 0.00513 -0.02635 -0.02123 2.68449 - A54 1.76827 0.00384 0.00259 -0.00765 -0.00515 1.76311 - A55 1.67739 -0.00805 0.00078 -0.01925 -0.01856 1.65883 - A56 2.75521 0.00553 0.00529 -0.00931 -0.00413 2.75109 - A57 1.83326 0.00055 0.00518 -0.00939 -0.00421 1.82905 - A58 3.02930 0.00026 -0.00205 0.02328 0.02058 3.04988 - A59 2.74319 0.00042 -0.00299 0.02362 0.02002 2.76321 - A60 1.87056 -0.00157 -0.00231 -0.00013 -0.00244 1.86812 - A61 1.55339 -0.00032 -0.00003 -0.00122 -0.00121 1.55218 - A62 2.58418 0.00028 0.00150 -0.00267 -0.00114 2.58304 - A63 1.72088 -0.00062 0.00135 -0.00382 -0.00243 1.71845 - A64 2.59100 0.00001 0.00485 -0.01723 -0.01240 2.57860 - A65 1.04217 0.00063 0.00056 0.00278 0.00345 1.04562 - A66 3.71510 -0.00353 0.00263 -0.03424 -0.03228 3.68282 - A67 3.12682 0.00030 0.00134 -0.00794 -0.00667 3.12015 - A68 2.41518 -0.00110 0.00162 -0.08908 -0.08743 2.32775 - A69 3.18982 -0.00050 -0.00273 0.02173 0.01898 3.20880 - D1 3.13488 -0.00009 -0.00333 0.01451 0.01161 -3.13670 - D2 -0.65948 0.00521 0.01810 -0.02826 -0.00943 -0.66891 - D3 1.01093 -0.00282 -0.00000 -0.03826 -0.03840 0.97253 - D4 2.40590 -0.00261 -0.00073 -0.06758 -0.06852 2.33739 - D5 -1.73441 -0.00004 -0.01424 0.00582 -0.00821 -1.74261 - D6 -0.33944 0.00017 -0.01497 -0.02350 -0.03832 -0.37776 - D7 0.60569 0.00092 0.00392 -0.01763 -0.01339 0.59229 - D8 -2.42126 -0.00083 -0.00559 0.02575 0.02033 -2.40093 - D9 3.10552 0.00187 0.02294 -0.06418 -0.04141 3.06411 - D10 0.07857 0.00011 0.01342 -0.02080 -0.00769 0.07089 - D11 2.80410 0.00083 0.00694 -0.03042 -0.02343 2.78067 - D12 2.04369 0.00078 0.00367 -0.00687 -0.00298 2.04071 - D13 -2.15872 0.00139 0.00814 -0.01869 -0.01065 -2.16937 - D14 -0.06140 0.00205 -0.00208 0.01829 0.01719 -0.04421 - D15 -0.70475 0.00158 -0.00925 0.06449 0.05514 -0.64961 - D16 2.39610 0.00023 -0.01718 0.03850 0.02124 2.41734 - D17 0.47754 0.00064 -0.00994 0.02803 0.01820 0.49575 - D18 -3.01369 -0.00120 -0.01088 -0.03120 -0.04197 -3.05566 - D19 0.12956 -0.00133 -0.01096 -0.03054 -0.04176 0.08780 - D20 1.30713 0.00015 0.00130 -0.01142 -0.01016 1.29697 - D21 -3.03179 -0.00024 -0.01298 -0.02083 -0.03388 -3.06567 - D22 -1.87557 -0.00117 -0.00661 -0.03753 -0.04408 -1.91965 - D23 0.06870 -0.00156 -0.02089 -0.04694 -0.06780 0.00090 - D24 1.99244 -0.00007 -0.00823 0.05155 0.04334 2.03578 - D25 -2.34648 -0.00047 -0.02251 0.04214 0.01963 -2.32686 - D26 -1.13728 -0.00212 -0.01033 0.01278 0.00221 -1.13508 - D27 -1.60473 -0.00019 -0.00109 -0.00781 -0.00889 -1.61362 - D28 3.06620 0.00023 0.00999 0.00388 0.01340 3.07960 - D29 -1.09330 -0.00084 -0.02028 -0.00398 -0.02424 -1.11754 - D30 1.82742 -0.00105 -0.02055 0.00243 -0.01807 1.80935 - D31 -3.11974 0.00011 -0.00007 -0.00371 -0.00374 -3.12347 - D32 -0.19902 -0.00009 -0.00034 0.00270 0.00243 -0.19659 - D33 1.56757 -0.00088 -0.03542 0.05664 0.02128 1.58885 - D34 -1.62223 -0.00114 0.00113 -0.04784 -0.04666 -1.66889 - D35 -1.69215 -0.00012 -0.02719 0.04377 0.01654 -1.67561 - D36 1.40123 -0.00037 0.00936 -0.06070 -0.05140 1.34983 - D37 2.98319 0.00023 0.00135 -0.00084 0.00051 2.98371 - D38 -0.09428 -0.00016 0.00025 -0.00302 -0.00276 -0.09704 - D39 2.03641 -0.00004 -0.00005 0.03395 0.03436 2.07077 - D40 -1.53930 0.00016 -0.00126 0.06491 0.06415 -1.47515 - D41 -1.86814 -0.00050 0.00114 -0.00491 -0.00347 -1.87161 - D42 0.38206 -0.00002 -0.00150 0.01656 0.01520 0.39726 - D43 2.40236 0.00010 -0.00040 0.00953 0.00935 2.41171 - D44 -1.06000 0.00034 0.00321 0.02941 0.03227 -1.02773 - D45 1.69492 -0.00058 0.00282 -0.03634 -0.03322 1.66170 - D46 -2.33807 -0.00010 0.00018 -0.01488 -0.01455 -2.35261 - D47 -0.31777 0.00001 0.00128 -0.02191 -0.02040 -0.33816 - D48 2.50306 0.00026 0.00489 -0.00203 0.00252 2.50559 - D49 0.47480 -0.00013 -0.00202 0.02183 0.02002 0.49482 - D50 2.01176 0.00006 0.00894 -0.03139 -0.02240 1.98935 - D51 -1.98413 -0.00022 0.01414 -0.03328 -0.01917 -2.00330 - D52 0.00234 -0.00009 0.00850 -0.03823 -0.02976 -0.02742 - D53 -2.02600 0.00003 0.00188 -0.01380 -0.01197 -2.03798 - D54 -2.21876 -0.00022 0.01071 -0.04937 -0.03871 -2.25747 - D55 -0.02287 0.00005 0.00167 0.00447 0.00605 -0.01681 - D56 -0.21562 -0.00019 0.01050 -0.03110 -0.02068 -0.23631 - D57 -1.94386 -0.00016 0.00057 -0.00185 -0.00123 -1.94508 - D58 2.39409 0.00005 0.00055 0.00020 0.00071 2.39480 - D59 0.48924 0.00024 -0.00095 -0.00004 -0.00132 0.48792 - D60 2.36246 0.00006 -0.00651 0.01126 0.00458 2.36704 - D61 2.44520 -0.00003 0.00069 -0.00968 -0.00909 2.43612 - D62 -1.96476 -0.00021 -0.00487 0.00162 -0.00319 -1.96794 - D63 -3.11853 -0.00013 0.00136 -0.00289 -0.00142 -3.11995 - D64 0.04687 -0.00000 -0.01669 0.04860 0.03192 0.07879 - D65 -1.19565 0.00063 -0.01098 0.06553 0.05439 -1.14126 - D66 3.11642 0.00033 -0.02051 0.07224 0.05173 -3.11504 - D67 1.89874 0.00040 0.02485 -0.03655 -0.01172 1.88703 - D68 -0.07237 0.00009 0.01532 -0.02985 -0.01438 -0.08675 - D69 -1.00722 0.00002 -0.01454 0.00884 -0.00580 -1.01302 - D70 -0.69693 -0.00013 -0.01414 0.01087 -0.00332 -0.70025 - D71 2.01674 -0.00003 -0.00892 -0.01301 -0.02193 1.99481 - D72 0.07584 -0.00012 -0.01184 0.01308 0.00124 0.07708 - D73 0.38614 -0.00027 -0.01144 0.01511 0.00371 0.38985 - D74 3.09981 -0.00017 -0.00622 -0.00877 -0.01490 3.08491 - D75 0.82618 0.00008 0.00707 -0.03901 -0.03212 0.79406 - D76 -0.14307 0.00013 0.00036 -0.00542 -0.00509 -0.14816 - D77 -1.32457 -0.00004 0.00169 -0.01946 -0.01769 -1.34226 - D78 2.55509 -0.00127 0.01563 -0.06567 -0.04973 2.50535 - D79 -0.80654 0.00064 0.00276 0.02052 0.02275 -0.78378 - D80 -1.59441 -0.00031 -0.00025 -0.00914 -0.00889 -1.60330 - D81 -2.79614 0.00063 -0.00351 0.03555 0.03170 -2.76444 - D82 1.95613 0.00112 -0.00509 0.00688 0.00203 1.95817 - D83 0.49010 0.00098 0.00613 -0.03120 -0.02499 0.46511 - D84 -2.75006 -0.00167 0.00741 -0.03297 -0.02556 -2.77562 - D85 -0.10884 0.00252 -0.01017 0.01771 0.00746 -0.10139 - D86 2.75876 0.00087 -0.01495 0.02244 0.00748 2.76624 - D87 0.14724 -0.00046 0.01131 -0.04163 -0.03048 0.11676 - D88 -3.06152 0.00050 -0.00080 0.02211 0.02083 -3.04069 - D89 -2.13217 0.00057 0.00215 0.06330 0.06594 -2.06623 - D90 2.45312 0.00010 -0.00007 -0.00801 -0.00803 2.44509 - D91 3.13095 -0.00025 0.00544 -0.01765 -0.01236 3.11859 - D92 2.22945 -0.00010 0.01028 -0.04909 -0.03870 2.19075 - Item Value Threshold Converged? - Maximum Force 0.014505 0.000450 NO - RMS Force 0.002043 0.000300 NO - Maximum Displacement 0.365925 0.001800 NO - RMS Displacement 0.078420 0.001200 NO - Predicted change in Energy=-1.953959D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:08:55 2024, MaxMem= 13421772800 cpu: 2.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.143248 3.578484 -0.669527 - 2 1 0 -0.200524 3.637871 -0.922178 - 3 1 0 -1.405128 2.657645 -0.811125 - 4 8 0 -1.496944 0.221711 -0.715704 - 5 1 0 -0.525460 0.377897 -0.708760 - 6 1 0 -1.557183 -0.746924 -0.676308 - 7 8 0 1.205759 0.040094 -0.775713 - 8 1 0 1.712616 0.255014 0.022345 - 9 1 0 1.090251 -0.935087 -0.768322 - 10 8 0 1.287939 -3.933830 1.679799 - 11 1 0 1.950947 -3.501917 2.243367 - 12 1 0 0.843660 -4.573504 2.263596 - 13 8 0 -2.740589 -2.968232 -0.910047 - 14 1 0 -1.768183 -3.001133 -0.789286 - 15 1 0 -3.115469 -3.333707 -0.094191 - 16 8 0 0.043822 -2.559733 -0.577352 - 17 1 0 0.207865 -2.747703 0.369031 - 18 1 0 0.587364 -3.257463 -1.014907 - 19 8 0 1.572221 3.800892 -1.384977 - 20 1 0 2.152128 3.260811 -0.826793 - 21 1 0 1.737853 3.507684 -2.295697 - 22 8 0 -3.374579 1.315403 1.152503 - 23 1 0 -2.701080 0.940882 0.536180 - 24 1 0 -4.224407 1.037759 0.778724 - 25 8 0 -1.034209 6.918219 0.884978 - 26 1 0 -0.258076 6.744274 0.307211 - 27 1 0 -0.966411 7.858090 1.098242 - 28 8 0 -3.083016 4.232212 1.296557 - 29 1 0 -2.358444 4.251880 0.644613 - 30 1 0 -3.278960 3.272397 1.329977 - 31 8 0 1.191034 6.589636 -0.811400 - 32 1 0 1.372026 5.639780 -0.976869 - 33 1 0 1.987039 6.919501 -0.364828 - 34 8 0 1.745712 -4.688527 -1.018806 - 35 1 0 1.882950 -4.639457 -0.050857 - 36 1 0 2.623262 -4.652941 -1.432675 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.977797 0.000000 - 3 H 0.967769 1.556999 0.000000 - 4 O 3.375672 3.659712 2.439531 0.000000 - 5 H 3.259902 3.283073 2.445720 0.983984 0.000000 - 6 H 4.345175 4.596456 3.410629 0.971306 1.526672 - 7 O 4.248448 3.865629 3.697236 2.709463 1.765138 - 8 H 4.436226 3.999494 4.023386 3.293494 2.357668 - 9 H 5.036924 4.754127 4.374525 2.834524 2.082785 - 10 O 8.238014 8.143493 7.543531 5.546398 5.252106 - 11 H 8.257789 8.100993 7.650710 5.874475 5.468144 - 12 H 8.888527 8.869394 8.173155 6.111362 5.935129 - 13 O 6.743059 7.077618 5.783056 3.429309 4.017946 - 14 H 6.610314 6.822873 5.670454 3.235074 3.601206 - 15 H 7.211037 7.601669 6.271807 3.955616 4.567477 - 16 O 6.252627 6.211997 5.419884 3.182693 2.995166 - 17 H 6.551698 6.527600 5.763011 3.591719 3.386557 - 18 H 7.060062 6.940821 6.245002 4.066757 3.814176 - 19 O 2.816932 1.839397 3.240513 4.762167 4.071171 - 20 H 3.314385 2.384585 3.608064 4.750179 3.936319 - 21 H 3.309106 2.379245 3.578386 4.874208 4.175706 - 22 O 3.663354 4.446660 3.088071 2.865636 3.529971 - 23 H 3.292038 3.956430 2.538109 1.879991 2.569076 - 24 H 4.248089 5.083826 3.619390 3.215323 4.041069 - 25 O 3.685404 3.836864 4.600744 6.900691 6.750900 - 26 H 3.429252 3.341324 4.389412 6.717513 6.452477 - 27 H 4.633714 4.741195 5.557228 7.866775 7.707982 - 28 O 2.838229 3.685755 3.120400 4.759090 5.041640 - 29 H 1.912362 2.736505 2.359994 4.339920 4.494351 - 30 H 2.941594 3.831781 2.910926 4.082534 4.485125 - 31 O 3.812615 3.265214 4.711753 6.912659 6.445355 - 32 H 3.266497 2.546280 4.078380 6.136340 5.599978 - 33 H 4.588457 3.983111 5.465290 7.557887 7.015949 - 34 O 8.764220 8.551379 7.996071 5.892124 5.560845 - 35 H 8.779247 8.579873 8.039723 5.957907 5.604204 - 36 H 9.084346 8.773365 8.370120 6.422801 5.978949 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.874565 0.000000 - 8 H 3.490499 0.969531 0.000000 - 9 H 2.655707 0.982026 1.558471 0.000000 - 10 O 4.878764 4.672083 4.524812 3.876188 0.000000 - 11 H 5.331179 4.713384 4.370844 4.049652 0.971461 - 12 H 5.389786 5.536587 5.393782 4.742511 0.973338 - 13 O 2.527705 4.964043 5.575814 4.339251 4.885562 - 14 H 2.266879 4.253654 4.834997 3.526985 4.038092 - 15 H 3.075477 5.524492 6.016885 4.888344 4.785101 - 16 O 2.420596 2.854566 3.326757 1.941896 2.920737 - 17 H 2.865527 3.174593 3.376504 2.314682 2.071611 - 18 H 3.319117 3.363555 3.831394 2.388960 2.865261 - 19 O 5.565790 3.827415 3.817527 4.800214 8.324638 - 20 H 5.462928 3.357267 3.154207 4.328575 7.667639 - 21 H 5.619731 3.823305 3.994222 4.742413 8.448853 - 22 O 3.301617 5.130684 5.318010 5.356209 7.040708 - 23 H 2.372197 4.218516 4.496127 4.426644 6.401794 - 24 H 3.523676 5.735705 6.035979 5.876313 7.477606 - 25 O 7.839996 7.421857 7.258615 8.301876 11.126145 - 26 H 7.666358 6.947055 6.787877 7.870664 10.876400 - 27 H 8.805925 8.327731 8.132743 9.221382 12.019555 - 28 O 5.568856 6.345214 6.359230 6.955635 9.270187 - 29 H 5.232102 5.697368 5.738962 6.387057 9.020730 - 30 H 4.810888 5.915608 5.977486 6.418394 8.538657 - 31 O 7.835564 6.549656 6.410508 7.525522 10.814750 - 32 H 7.032822 5.605764 5.487270 6.584205 9.935742 - 33 H 8.451782 6.935811 6.681362 7.915908 11.066348 - 34 O 5.153897 4.765553 5.052097 3.818466 2.839294 - 35 H 5.232353 4.783534 4.897981 3.855578 1.961407 - 36 H 5.771064 4.946260 5.199460 4.076018 3.462326 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.541036 0.000000 - 13 O 5.677970 5.049331 0.000000 - 14 H 4.824904 4.314413 0.980428 0.000000 - 15 H 5.582208 4.771892 0.969396 1.552077 0.000000 - 16 O 3.532888 3.572954 2.833813 1.876995 3.288403 - 17 H 2.668391 2.706873 3.221498 2.304493 3.406247 - 18 H 3.540546 3.542067 3.342143 2.380170 3.816346 - 19 O 8.163292 9.163700 8.040331 7.601361 8.633833 - 20 H 7.429727 8.522856 7.921274 7.387975 8.471833 - 21 H 8.353623 9.321605 7.994620 7.544949 8.672139 - 22 O 7.263455 7.328526 4.796414 4.998354 4.820334 - 23 H 6.655398 6.779204 4.168250 4.262234 4.340645 - 24 H 7.803130 7.705609 4.593651 4.980396 4.593631 - 25 O 10.924085 11.725471 10.191946 10.086398 10.506779 - 26 H 10.658936 11.538343 10.098384 9.922484 10.482916 - 27 H 11.784399 12.616613 11.153035 11.051169 11.458476 - 28 O 9.276529 9.689921 7.538750 7.642042 7.692748 - 29 H 9.013780 9.526907 7.395473 7.416917 7.658985 - 30 H 8.606831 8.912115 6.652293 6.791973 6.759852 - 31 O 10.571117 11.584125 10.335388 10.036947 10.841269 - 32 H 9.709567 10.728045 9.540227 9.195731 10.071753 - 33 H 10.742902 11.845045 10.973377 10.616065 11.455877 - 34 O 3.477346 3.406037 4.806052 3.904796 5.130451 - 35 H 2.561657 2.537946 4.990823 4.069417 5.166338 - 36 H 3.910262 4.103135 5.646440 4.735737 6.038622 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978716 0.000000 - 18 H 0.986772 1.522879 0.000000 - 19 O 6.591344 6.915353 7.136335 0.000000 - 20 H 6.195636 6.427472 6.706099 0.969304 0.000000 - 21 H 6.529625 6.969326 6.980778 0.970987 1.546043 - 22 O 5.449270 5.473259 6.426956 6.089933 6.184393 - 23 H 4.585711 4.700592 5.553903 5.489226 5.549180 - 24 H 5.744447 5.843167 6.694713 6.776238 6.941170 - 25 O 9.650500 9.759047 10.477766 4.654450 5.143884 - 26 H 9.350837 9.503607 10.124105 3.857069 4.385153 - 27 H 10.599964 10.695491 11.420820 5.391835 5.879288 - 28 O 7.708383 7.772349 8.655044 5.389610 5.732274 - 29 H 7.325445 7.460298 8.235412 4.446656 4.846908 - 30 H 6.978003 7.023031 7.942671 5.584286 5.843673 - 31 O 9.223982 9.462872 9.867684 2.872523 3.464826 - 32 H 8.315994 8.574181 8.931857 1.894238 2.508102 - 33 H 9.678696 9.856919 10.293313 3.307341 3.691434 - 34 O 2.760991 2.838637 1.841122 8.499083 7.962036 - 35 H 2.825746 2.561435 2.125522 8.550785 7.942843 - 36 H 3.430249 3.565140 2.503352 8.519052 7.950882 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.544702 0.000000 - 23 H 5.857655 0.986773 0.000000 - 24 H 7.148506 0.969023 1.545554 0.000000 - 25 O 5.425198 6.077865 6.215197 6.690924 0.000000 - 26 H 4.608077 6.316625 6.300798 6.965517 0.983085 - 27 H 6.144745 6.972013 7.153514 7.565286 0.966145 - 28 O 6.055576 2.934882 3.399544 3.431538 3.403181 - 29 H 5.096950 3.148551 3.330444 3.718921 2.986761 - 30 H 6.194295 1.967349 2.529826 2.488244 4.304527 - 31 O 3.464185 7.247018 6.990919 7.916997 2.817335 - 32 H 2.533568 6.764962 6.399934 7.455251 3.300129 - 33 H 3.928212 7.902857 7.650763 8.630450 3.269550 - 34 O 8.295082 8.184078 7.340449 8.465446 12.085897 - 35 H 8.451997 8.034304 7.245559 8.379665 11.956817 - 36 H 8.253760 8.847507 7.969685 9.174144 12.354771 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.538849 0.000000 - 28 O 3.907627 4.203134 0.000000 - 29 H 3.276800 3.892081 0.974896 0.000000 - 30 H 4.714417 5.141028 0.980182 1.508795 0.000000 - 31 O 1.837151 3.148059 5.316807 4.492647 5.964095 - 32 H 2.350745 3.833442 5.195875 4.297893 5.705937 - 33 H 2.350081 3.427009 5.973875 5.197923 6.626046 - 34 O 11.682569 13.009808 10.404667 9.977070 9.702599 - 35 H 11.588854 12.869653 10.255869 9.875675 9.547222 - 36 H 11.883847 13.259607 10.906707 10.412893 10.260578 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981002 0.000000 - 33 H 0.970496 1.546132 0.000000 - 34 O 11.293699 10.335149 11.628940 0.000000 - 35 H 11.276067 10.333501 11.563690 0.978860 0.000000 - 36 H 11.350454 10.378509 11.639007 0.970901 1.567694 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.96D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.632101 -0.282253 0.682992 - 2 1 0 2.591758 0.694609 0.668848 - 3 1 0 1.739502 -0.588087 0.898187 - 4 8 0 -0.672620 -0.949757 0.851574 - 5 1 0 -0.614416 -0.006067 0.579021 - 6 1 0 -1.629381 -1.116675 0.838104 - 7 8 0 -1.125176 1.634483 0.174755 - 8 1 0 -0.946359 1.924530 -0.732928 - 9 1 0 -2.083546 1.422705 0.207185 - 10 8 0 -5.037996 0.641468 -2.177292 - 11 1 0 -4.663598 1.166749 -2.903683 - 12 1 0 -5.618280 -0.007434 -2.612702 - 13 8 0 -3.725176 -2.411677 1.403704 - 14 1 0 -3.852912 -1.517275 1.022957 - 15 1 0 -4.035056 -3.029326 0.723842 - 16 8 0 -3.591116 0.204086 0.321896 - 17 1 0 -3.775814 0.084764 -0.631799 - 18 1 0 -4.348295 0.772148 0.600649 - 19 8 0 2.567215 2.533432 0.629991 - 20 1 0 1.982914 2.881745 -0.060531 - 21 1 0 2.240935 2.909590 1.463574 - 22 8 0 0.640375 -3.142998 -0.443653 - 23 1 0 0.188162 -2.369102 -0.030967 - 24 1 0 0.441906 -3.882938 0.149730 - 25 8 0 5.974213 -0.260502 -0.870076 - 26 1 0 5.712011 0.621545 -0.524102 - 27 1 0 6.906600 -0.157937 -1.101527 - 28 8 0 3.515589 -2.606321 -0.685840 - 29 1 0 3.449685 -1.733758 -0.256058 - 30 1 0 2.581076 -2.900585 -0.656676 - 31 8 0 5.390912 2.296551 0.158812 - 32 1 0 4.424618 2.418068 0.276602 - 33 1 0 5.648160 2.970517 -0.490385 - 34 8 0 -5.887978 1.736095 0.300794 - 35 1 0 -5.833764 1.609381 -0.668314 - 36 1 0 -5.948659 2.691977 0.459715 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5361727 0.1475562 0.1264348 - Leave Link 202 at Mon Mar 18 18:08:55 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 822.0096415124 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3389 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.31D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 188 - GePol: Fraction of low-weight points (<1% of avg) = 5.55% - GePol: Cavity surface area = 417.783 Ang**2 - GePol: Cavity volume = 370.217 Ang**3 - Leave Link 301 at Mon Mar 18 18:08:55 2024, MaxMem= 13421772800 cpu: 2.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.97D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:08:56 2024, MaxMem= 13421772800 cpu: 10.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:08:56 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999951 -0.009506 0.000198 -0.002809 Ang= -1.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.438077264262 - Leave Link 401 at Mon Mar 18 18:08:57 2024, MaxMem= 13421772800 cpu: 24.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34455963. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1519. - Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1536 631. - Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1519. - Iteration 1 A^-1*A deviation from orthogonality is 2.51D-14 for 1621 1536. - E= -917.234077901857 - DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.234077901857 IErMin= 1 ErrMin= 1.28D-03 - ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 2.13D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.49D-04 MaxDP=9.80D-03 OVMax= 1.11D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.49D-04 CP: 1.00D+00 - E= -917.237301077538 Delta-E= -0.003223175682 Rises=F Damp=F - DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.237301077538 IErMin= 2 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-05 BMatP= 2.13D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: -0.278D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.278D-01 0.103D+01 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=4.65D-05 MaxDP=1.95D-03 DE=-3.22D-03 OVMax= 2.22D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.33D-05 CP: 1.00D+00 1.05D+00 - E= -917.237304040762 Delta-E= -0.000002963224 Rises=F Damp=F - DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.237304040762 IErMin= 2 ErrMin= 1.92D-04 - ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-05 BMatP= 3.73D-05 - IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 - Coeff-Com: -0.320D-01 0.596D+00 0.436D+00 - Coeff-En: 0.000D+00 0.478D+00 0.522D+00 - Coeff: -0.114D-01 0.520D+00 0.492D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.14D-05 MaxDP=1.38D-03 DE=-2.96D-06 OVMax= 1.50D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.61D-05 CP: 1.00D+00 1.05D+00 6.78D-01 - E= -917.237343595696 Delta-E= -0.000039554934 Rises=F Damp=F - DIIS: error= 9.31D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.237343595696 IErMin= 4 ErrMin= 9.31D-05 - ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 3.73D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-01 0.118D+00 0.259D+00 0.634D+00 - Coeff: -0.109D-01 0.118D+00 0.259D+00 0.634D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=5.41D-06 MaxDP=3.11D-04 DE=-3.96D-05 OVMax= 3.41D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.70D-06 CP: 1.00D+00 1.06D+00 7.63D-01 8.25D-01 - E= -917.237347477107 Delta-E= -0.000003881411 Rises=F Damp=F - DIIS: error= 5.84D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.237347477107 IErMin= 5 ErrMin= 5.84D-06 - ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 5.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D-02 0.721D-02 0.471D-01 0.157D+00 0.791D+00 - Coeff: -0.146D-02 0.721D-02 0.471D-01 0.157D+00 0.791D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=8.63D-07 MaxDP=4.81D-05 DE=-3.88D-06 OVMax= 4.45D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 6.92D-07 CP: 1.00D+00 1.06D+00 7.71D-01 8.48D-01 9.43D-01 - E= -917.237347484982 Delta-E= -0.000000007875 Rises=F Damp=F - DIIS: error= 6.34D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.237347484982 IErMin= 5 ErrMin= 5.84D-06 - ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 3.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.339D-03-0.855D-02-0.455D-03 0.234D-01 0.498D+00 0.487D+00 - Coeff: 0.339D-03-0.855D-02-0.455D-03 0.234D-01 0.498D+00 0.487D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=3.67D-07 MaxDP=2.27D-05 DE=-7.87D-09 OVMax= 2.20D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.34D-07 CP: 1.00D+00 1.06D+00 7.72D-01 8.51D-01 9.76D-01 - CP: 5.44D-01 - E= -917.237347504932 Delta-E= -0.000000019950 Rises=F Damp=F - DIIS: error= 2.87D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.237347504932 IErMin= 7 ErrMin= 2.87D-07 - ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 2.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-03-0.248D-02-0.897D-03 0.369D-02 0.123D+00 0.134D+00 - Coeff-Com: 0.742D+00 - Coeff: 0.116D-03-0.248D-02-0.897D-03 0.369D-02 0.123D+00 0.134D+00 - Coeff: 0.742D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=3.95D-08 MaxDP=1.86D-06 DE=-1.99D-08 OVMax= 2.36D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.42D-08 CP: 1.00D+00 1.06D+00 7.73D-01 8.51D-01 9.80D-01 - CP: 5.54D-01 9.15D-01 - E= -917.237347504972 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 2.78D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.237347504972 IErMin= 8 ErrMin= 2.78D-07 - ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 8.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.456D-04-0.834D-03-0.547D-03 0.189D-03 0.328D-01 0.401D-01 - Coeff-Com: 0.430D+00 0.498D+00 - Coeff: 0.456D-04-0.834D-03-0.547D-03 0.189D-03 0.328D-01 0.401D-01 - Coeff: 0.430D+00 0.498D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.65D-08 MaxDP=1.08D-06 DE=-4.00D-11 OVMax= 1.02D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.17D-08 CP: 1.00D+00 1.06D+00 7.73D-01 8.51D-01 9.81D-01 - CP: 5.55D-01 9.55D-01 7.06D-01 - E= -917.237347505006 Delta-E= -0.000000000034 Rises=F Damp=F - DIIS: error= 4.25D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.237347505006 IErMin= 9 ErrMin= 4.25D-08 - ErrMax= 4.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 4.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D-05 0.170D-04-0.849D-04-0.456D-03-0.454D-02-0.339D-02 - Coeff-Com: 0.618D-01 0.188D+00 0.759D+00 - Coeff: 0.124D-05 0.170D-04-0.849D-04-0.456D-03-0.454D-02-0.339D-02 - Coeff: 0.618D-01 0.188D+00 0.759D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=3.79D-09 MaxDP=1.44D-07 DE=-3.42D-11 OVMax= 1.87D-07 - - Error on total polarization charges = 0.01901 - SCF Done: E(RB3LYP) = -917.237347505 A.U. after 9 cycles - NFock= 9 Conv=0.38D-08 -V/T= 2.0093 - KE= 9.087427454419D+02 PE=-3.807804616080D+03 EE= 1.159814881620D+03 - Leave Link 502 at Mon Mar 18 18:09:11 2024, MaxMem= 13421772800 cpu: 366.3 elap: 14.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 277 - Leave Link 701 at Mon Mar 18 18:09:13 2024, MaxMem= 13421772800 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:09:13 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:09:15 2024, MaxMem= 13421772800 cpu: 56.9 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.60799144D+00 6.05852070D+00-2.80945730D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002690567 0.002132804 0.000510702 - 2 1 0.001322354 -0.001177264 -0.000509771 - 3 1 -0.000371831 -0.003441666 -0.001910862 - 4 8 -0.003694638 0.004624269 0.002412572 - 5 1 0.001928493 -0.000446185 0.000633742 - 6 1 -0.004583956 -0.002070159 -0.001809867 - 7 8 0.004397177 0.000662231 -0.001464979 - 8 1 0.000385899 -0.000050234 0.000759182 - 9 1 -0.002552092 -0.000717536 0.000739252 - 10 8 -0.000356860 -0.000847279 0.001247721 - 11 1 0.000317294 0.000351926 -0.000137659 - 12 1 -0.000000228 0.000802922 -0.001424529 - 13 8 -0.000044668 0.000989770 0.000194789 - 14 1 0.001312330 0.000168002 -0.000671188 - 15 1 -0.000424773 -0.000097138 0.000110621 - 16 8 0.002285939 0.000560534 0.002196003 - 17 1 0.000155301 -0.000820913 0.000246686 - 18 1 0.000136186 -0.000688308 -0.001191822 - 19 8 -0.000569139 0.001732508 0.000090715 - 20 1 0.001314013 -0.001020644 0.001016930 - 21 1 0.000084012 0.000446791 -0.000759191 - 22 8 0.002562961 -0.001051539 -0.001671736 - 23 1 0.000015739 0.000166470 0.000834955 - 24 1 -0.001706235 0.000375374 0.000093716 - 25 8 0.001115980 -0.002152513 0.000089249 - 26 1 -0.000469328 0.000519970 -0.001253629 - 27 1 -0.000823444 0.003410551 0.001092918 - 28 8 -0.002747030 -0.006325284 0.000864458 - 29 1 0.003658515 0.005017201 -0.001449477 - 30 1 -0.001915884 0.000007169 0.001836853 - 31 8 0.001884034 -0.002065545 0.001065537 - 32 1 0.000167898 0.000499670 -0.001823128 - 33 1 -0.000018938 0.000895267 -0.000171186 - 34 8 -0.000473782 -0.000213157 -0.001379863 - 35 1 0.001151461 -0.000290831 0.000471857 - 36 1 -0.000752191 0.000112765 0.001120430 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006325284 RMS 0.001709133 - Leave Link 716 at Mon Mar 18 18:09:15 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006060991 RMS 0.001282232 - Search for a local minimum. - Step number 35 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12822D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 34 35 - DE= -1.91D-03 DEPred=-1.95D-03 R= 9.78D-01 - TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D+00 1.0684D+00 - Trust test= 9.78D-01 RLast= 3.56D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 - ITU= 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00032 0.00050 0.00062 0.00284 0.00354 - Eigenvalues --- 0.00401 0.00416 0.00501 0.00564 0.00594 - Eigenvalues --- 0.00641 0.00649 0.00693 0.00819 0.00901 - Eigenvalues --- 0.01008 0.01029 0.01056 0.01173 0.01302 - Eigenvalues --- 0.01410 0.01418 0.01470 0.01606 0.01820 - Eigenvalues --- 0.01881 0.02035 0.02561 0.02802 0.02828 - Eigenvalues --- 0.03133 0.03816 0.03881 0.04286 0.04582 - Eigenvalues --- 0.04800 0.05175 0.05426 0.05754 0.05944 - Eigenvalues --- 0.06150 0.06402 0.06476 0.06552 0.07214 - Eigenvalues --- 0.07464 0.08244 0.08516 0.08783 0.09100 - Eigenvalues --- 0.09637 0.10152 0.10741 0.11262 0.12395 - Eigenvalues --- 0.12578 0.13602 0.13787 0.14075 0.14435 - Eigenvalues --- 0.14617 0.15132 0.15623 0.15946 0.16013 - Eigenvalues --- 0.16085 0.16262 0.16325 0.16478 0.16933 - Eigenvalues --- 0.17621 0.18167 0.18698 0.19852 0.21695 - Eigenvalues --- 0.24039 0.40083 0.40915 0.41863 0.43703 - Eigenvalues --- 0.44774 0.48904 0.49464 0.50510 0.51408 - Eigenvalues --- 0.51776 0.52613 0.52972 0.53202 0.53304 - Eigenvalues --- 0.53365 0.53395 0.53430 0.53623 0.53695 - Eigenvalues --- 0.53861 0.54450 0.55307 0.60877 0.61028 - Eigenvalues --- 0.66096 1.56171 - RFO step: Lambda=-1.93157616D-03 EMin= 3.22975547D-04 - Quartic linear search produced a step of 0.02561. - Iteration 1 RMS(Cart)= 0.07930682 RMS(Int)= 0.00571268 - Iteration 2 RMS(Cart)= 0.00735756 RMS(Int)= 0.00042862 - Iteration 3 RMS(Cart)= 0.00054786 RMS(Int)= 0.00033940 - Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00033940 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033940 - ITry= 1 IFail=0 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84777 0.00563 -0.00001 0.00555 0.00537 1.85314 - R2 1.82882 0.00210 0.00002 0.00562 0.00564 1.83446 - R3 3.61384 0.00173 0.00107 0.02196 0.02303 3.63687 - R4 3.47596 0.00430 0.00134 0.04674 0.04792 3.52388 - R5 4.61004 -0.00146 -0.00058 -0.02690 -0.02699 4.58306 - R6 4.79633 -0.00021 0.00110 0.01000 0.01070 4.80704 - R7 1.85946 0.00261 0.00007 0.00782 0.00800 1.86746 - R8 1.83550 0.00207 -0.00012 0.00361 0.00349 1.83899 - R9 3.55267 -0.00135 -0.00093 -0.02784 -0.02887 3.52380 - R10 3.93589 0.00044 -0.00324 -0.05699 -0.06013 3.87576 - R11 4.28378 -0.00087 -0.00087 -0.04022 -0.04141 4.24237 - R12 4.57426 0.00173 0.00151 0.04315 0.04485 4.61911 - R13 1.83215 0.00083 -0.00009 0.00119 0.00109 1.83324 - R14 1.85576 0.00134 -0.00007 0.00307 0.00300 1.85876 - R15 7.23277 0.00045 0.00125 0.00087 0.00204 7.23480 - R16 5.96059 -0.00025 0.00061 -0.01016 -0.00945 5.95114 - R17 1.83580 0.00029 -0.00004 0.00053 0.00049 1.83629 - R18 1.83934 -0.00095 -0.00003 -0.00195 -0.00185 1.83749 - R19 3.91478 -0.00014 0.00009 -0.00331 -0.00324 3.91153 - R20 3.70652 0.00031 0.00012 0.00498 0.00511 3.71163 - R21 4.79602 -0.00048 -0.00016 -0.01047 -0.01075 4.78527 - R22 1.85274 0.00046 -0.00002 0.00085 0.00082 1.85356 - R23 1.83189 0.00030 0.00003 0.00135 0.00138 1.83327 - R24 4.49787 0.00073 0.00041 0.01532 0.01576 4.51363 - R25 1.84950 0.00028 -0.00003 0.00275 0.00275 1.85226 - R26 1.86473 0.00064 0.00009 0.00190 0.00226 1.86699 - R27 4.01665 0.00006 0.00000 -0.00017 -0.00013 4.01653 - R28 1.83172 0.00180 0.00005 0.00512 0.00526 1.83698 - R29 1.83490 0.00105 -0.00002 0.00191 0.00189 1.83679 - R30 3.57959 -0.00030 -0.00052 -0.02069 -0.02125 3.55834 - R31 4.78775 -0.00075 0.00042 -0.00874 -0.00830 4.77945 - R32 1.86473 -0.00182 -0.00001 -0.00278 -0.00280 1.86193 - R33 1.83119 0.00135 0.00004 0.00418 0.00422 1.83541 - R34 1.85776 0.00028 -0.00003 0.00355 0.00352 1.86128 - R35 1.82575 0.00350 -0.00012 0.00744 0.00731 1.83306 - R36 6.43108 0.00199 0.00096 0.00083 0.00165 6.43273 - R37 5.64416 -0.00045 0.00013 -0.02177 -0.02151 5.62265 - R38 1.84229 0.00444 0.00001 0.00668 0.00679 1.84908 - R39 1.85228 0.00044 -0.00003 0.00255 0.00252 1.85480 - R40 1.85383 -0.00133 0.00002 -0.00038 -0.00035 1.85347 - R41 1.83397 0.00021 -0.00002 0.00133 0.00132 1.83529 - R42 1.84978 0.00044 -0.00001 0.00203 0.00201 1.85179 - R43 1.83474 -0.00115 -0.00002 -0.00160 -0.00162 1.83312 - A1 1.85551 0.00212 -0.00027 -0.00501 -0.00622 1.84928 - A2 2.44779 0.00353 -0.00074 -0.01893 -0.01952 2.42827 - A3 1.83759 -0.00555 0.00063 0.00458 0.00508 1.84267 - A4 3.11288 0.00309 0.00017 0.00370 0.00501 3.11789 - A5 2.83900 0.00071 0.00006 -0.01102 -0.01129 2.82771 - A6 2.35194 0.00011 0.00004 0.00090 0.00083 2.35278 - A7 1.37415 -0.00046 0.00017 0.00576 0.00557 1.37973 - A8 3.11713 0.00097 0.00038 0.00674 0.00730 3.12443 - A9 1.79183 -0.00050 -0.00056 -0.01258 -0.01294 1.77889 - A10 1.89100 0.00029 -0.00027 -0.00690 -0.00721 1.88379 - A11 2.29913 0.00082 -0.00132 -0.01606 -0.01662 2.28251 - A12 3.04593 -0.00002 -0.00007 -0.00798 -0.00799 3.03794 - A13 2.35674 0.00013 -0.00003 0.00002 0.00005 2.35679 - A14 0.82150 -0.00010 0.00001 0.00418 0.00419 0.82569 - A15 1.84983 -0.00045 0.00030 0.01041 0.01130 1.86112 - A16 1.43352 0.00027 -0.00021 -0.00367 -0.00372 1.42981 - A17 2.98786 0.00021 -0.00005 -0.00207 -0.00335 2.98451 - A18 1.63333 -0.00021 0.00017 0.00194 0.00191 1.63524 - A19 1.00683 0.00167 -0.00054 0.00986 0.00903 1.01585 - A20 1.82943 0.00059 -0.00007 0.00541 0.00538 1.83481 - A21 2.05819 -0.00006 0.00042 0.00983 0.01024 2.06843 - A22 2.05419 0.00001 0.00017 0.00755 0.00778 2.06197 - A23 2.11509 -0.00070 -0.00027 -0.01443 -0.01469 2.10039 - A24 1.37541 0.00003 -0.00004 0.00041 0.00023 1.37564 - A25 1.84132 0.00061 0.00002 0.00435 0.00437 1.84569 - A26 1.63593 -0.00080 -0.00070 -0.01978 -0.02057 1.61535 - A27 1.59050 0.00063 0.00061 0.01679 0.01753 1.60803 - A28 2.91084 0.00012 0.00018 0.00027 0.00043 2.91127 - A29 1.86944 0.00078 0.00014 0.01226 0.01178 1.88122 - A30 2.63776 -0.00069 0.00001 -0.01488 -0.01542 2.62233 - A31 1.77281 -0.00012 -0.00022 -0.00142 -0.00191 1.77091 - A32 2.51355 0.00015 0.00015 0.00041 0.00078 2.51433 - A33 0.84556 -0.00019 0.00006 0.00584 0.00637 0.85193 - A34 2.25268 0.00018 0.00009 -0.00618 -0.00628 2.24640 - A35 2.20728 -0.00009 0.00012 0.00087 0.00087 2.20816 - A36 1.34958 -0.00014 -0.00034 -0.01090 -0.01117 1.33842 - A37 1.96310 0.00021 -0.00005 0.00707 0.00681 1.96991 - A38 1.95371 -0.00066 -0.00029 -0.01646 -0.01679 1.93692 - A39 1.50071 0.00138 -0.00018 0.01861 0.01929 1.52000 - A40 0.94977 -0.00004 -0.00021 -0.00289 -0.00317 0.94660 - A41 1.43934 0.00011 0.00035 0.01235 0.01268 1.45202 - A42 2.71280 0.00115 -0.00110 -0.01505 -0.01646 2.69634 - A43 1.84399 0.00020 0.00003 0.00154 0.00153 1.84553 - A44 2.07153 0.00011 -0.00039 -0.01695 -0.01780 2.05373 - A45 2.21759 -0.00007 0.00016 0.00033 0.00051 2.21810 - A46 1.82235 0.00195 0.00018 0.01435 0.01453 1.83688 - A47 2.00791 0.00025 0.00033 0.00301 0.00515 2.01305 - A48 1.81982 0.00034 -0.00017 0.00535 0.00511 1.82492 - A49 1.98966 0.00063 0.00033 0.00626 0.00627 1.99593 - A50 1.71609 -0.00003 0.00042 0.00327 0.00394 1.72003 - A51 2.47084 -0.00106 -0.00016 -0.01332 -0.01335 2.45749 - A52 2.73209 -0.00049 -0.00026 -0.00846 -0.00891 2.72318 - A53 2.68449 0.00234 -0.00054 0.01010 0.00930 2.69379 - A54 1.76311 0.00244 -0.00013 0.00724 0.00741 1.77052 - A55 1.65883 0.00606 -0.00048 0.00341 0.00302 1.66185 - A56 2.75109 -0.00601 -0.00011 -0.01456 -0.01456 2.73652 - A57 1.82905 0.00149 -0.00011 0.00767 0.00756 1.83661 - A58 3.04988 0.00025 0.00053 -0.00417 -0.00377 3.04611 - A59 2.76321 -0.00028 0.00051 0.00251 0.00322 2.76643 - A60 1.86812 -0.00128 -0.00006 -0.01014 -0.01020 1.85792 - A61 1.55218 0.00003 -0.00003 -0.00125 -0.00120 1.55098 - A62 2.58304 -0.00006 -0.00003 0.00045 0.00047 2.58351 - A63 1.71845 -0.00026 -0.00006 -0.00379 -0.00378 1.71467 - A64 2.57860 -0.00029 -0.00032 -0.01019 -0.01048 2.56812 - A65 1.04562 -0.00006 0.00009 0.00407 0.00423 1.04984 - A66 3.68282 -0.00021 -0.00083 -0.01947 -0.02015 3.66268 - A67 3.12015 -0.00002 -0.00017 0.01591 0.01385 3.13399 - A68 2.32775 -0.00033 -0.00224 -0.10380 -0.10594 2.22181 - A69 3.20880 0.00018 0.00049 -0.03752 -0.03808 3.17072 - D1 -3.13670 0.00037 0.00030 -0.01131 -0.01046 3.13603 - D2 -0.66891 -0.00179 -0.00024 -0.04866 -0.04835 -0.71726 - D3 0.97253 0.00120 -0.00098 0.00148 0.00043 0.97297 - D4 2.33739 0.00118 -0.00175 -0.01749 -0.01954 2.31785 - D5 -1.74261 -0.00019 -0.00021 0.03364 0.03367 -1.70894 - D6 -0.37776 -0.00021 -0.00098 0.01466 0.01370 -0.36406 - D7 0.59229 0.00270 -0.00034 0.05965 0.05951 0.65180 - D8 -2.40093 0.00074 0.00052 0.04697 0.04769 -2.35324 - D9 3.06411 0.00226 -0.00106 0.02046 0.01920 3.08331 - D10 0.07089 0.00030 -0.00020 0.00778 0.00738 0.07826 - D11 2.78067 -0.00040 -0.00060 -0.04731 -0.04784 2.73283 - D12 2.04071 -0.00007 -0.00008 -0.02850 -0.02814 2.01257 - D13 -2.16937 -0.00013 -0.00027 -0.03308 -0.03318 -2.20255 - D14 -0.04421 -0.00082 0.00044 -0.01917 -0.01832 -0.06253 - D15 -0.64961 -0.00055 0.00141 0.09647 0.09795 -0.55167 - D16 2.41734 -0.00011 0.00054 0.04544 0.04599 2.46333 - D17 0.49575 -0.00079 0.00047 -0.02157 -0.02043 0.47531 - D18 -3.05566 0.00023 -0.00108 0.00280 0.00114 -3.05452 - D19 0.08780 0.00014 -0.00107 0.00356 0.00149 0.08929 - D20 1.29697 -0.00024 -0.00026 0.02045 0.02018 1.31715 - D21 -3.06567 0.00005 -0.00087 0.03009 0.02925 -3.03642 - D22 -1.91965 0.00021 -0.00113 -0.03072 -0.03183 -1.95147 - D23 0.00090 0.00051 -0.00174 -0.02108 -0.02275 -0.02186 - D24 2.03578 0.00054 0.00111 0.07308 0.07411 2.10990 - D25 -2.32686 0.00084 0.00050 0.08272 0.08319 -2.24367 - D26 -1.13508 -0.00059 0.00006 -0.05630 -0.05634 -1.19142 - D27 -1.61362 0.00006 -0.00023 0.06512 0.06499 -1.54863 - D28 3.07960 -0.00109 0.00034 -0.07491 -0.07577 3.00383 - D29 -1.11754 -0.00002 -0.00062 0.01380 0.01315 -1.10439 - D30 1.80935 0.00005 -0.00046 0.01299 0.01249 1.82183 - D31 -3.12347 -0.00034 -0.00010 -0.00217 -0.00222 -3.12570 - D32 -0.19659 -0.00027 0.00006 -0.00298 -0.00288 -0.19947 - D33 1.58885 0.00028 0.00055 0.03756 0.03811 1.62696 - D34 -1.66889 -0.00026 -0.00120 -0.03505 -0.03621 -1.70511 - D35 -1.67561 0.00025 0.00042 0.02820 0.02879 -1.64682 - D36 1.34983 -0.00028 -0.00132 -0.04441 -0.04554 1.30429 - D37 2.98371 0.00002 0.00001 0.00665 0.00667 2.99037 - D38 -0.09704 -0.00010 -0.00007 -0.00421 -0.00426 -0.10130 - D39 2.07077 0.00058 0.00088 0.05043 0.05087 2.12164 - D40 -1.47515 0.00081 0.00164 0.13263 0.13389 -1.34127 - D41 -1.87161 -0.00047 -0.00009 -0.00850 -0.00878 -1.88039 - D42 0.39726 0.00003 0.00039 0.01706 0.01743 0.41469 - D43 2.41171 0.00022 0.00024 0.00995 0.01015 2.42186 - D44 -1.02773 0.00104 0.00083 0.05248 0.05313 -0.97460 - D45 1.66170 -0.00066 -0.00085 -0.08888 -0.08990 1.57181 - D46 -2.35261 -0.00015 -0.00037 -0.06331 -0.06369 -2.41630 - D47 -0.33816 0.00004 -0.00052 -0.07043 -0.07097 -0.40913 - D48 2.50559 0.00086 0.00006 -0.02789 -0.02799 2.47759 - D49 0.49482 0.00006 0.00051 0.02174 0.02223 0.51705 - D50 1.98935 -0.00010 -0.00057 -0.01307 -0.01367 1.97569 - D51 -2.00330 -0.00004 -0.00049 -0.00921 -0.00977 -2.01307 - D52 -0.02742 -0.00013 -0.00076 -0.02215 -0.02303 -0.05045 - D53 -2.03798 0.00010 -0.00031 -0.00718 -0.00750 -2.04548 - D54 -2.25747 -0.00006 -0.00099 -0.02512 -0.02613 -2.28360 - D55 -0.01681 0.00005 0.00016 0.00438 0.00452 -0.01230 - D56 -0.23631 -0.00011 -0.00053 -0.01356 -0.01411 -0.25041 - D57 -1.94508 -0.00027 -0.00003 -0.00887 -0.00880 -1.95388 - D58 2.39480 0.00021 0.00002 0.00263 0.00254 2.39734 - D59 0.48792 0.00079 -0.00003 0.01172 0.01139 0.49931 - D60 2.36704 0.00043 0.00012 0.02046 0.02042 2.38746 - D61 2.43612 0.00016 -0.00023 -0.00370 -0.00405 2.43207 - D62 -1.96794 -0.00020 -0.00008 0.00503 0.00498 -1.96297 - D63 -3.11995 -0.00026 -0.00004 -0.01305 -0.01378 -3.13373 - D64 0.07879 0.00007 0.00082 0.02408 0.02509 0.10387 - D65 -1.14126 0.00076 0.00139 0.05252 0.05351 -1.08776 - D66 -3.11504 0.00053 0.00132 0.05926 0.06012 -3.05492 - D67 1.88703 0.00028 -0.00030 -0.01783 -0.01820 1.86883 - D68 -0.08675 0.00004 -0.00037 -0.01109 -0.01158 -0.09833 - D69 -1.01302 0.00013 -0.00015 -0.00467 -0.00515 -1.01817 - D70 -0.70025 0.00012 -0.00008 -0.00075 -0.00115 -0.70139 - D71 1.99481 0.00002 -0.00056 -0.01508 -0.01590 1.97891 - D72 0.07708 -0.00010 0.00003 0.00115 0.00131 0.07839 - D73 0.38985 -0.00011 0.00010 0.00506 0.00531 0.39516 - D74 3.08491 -0.00021 -0.00038 -0.00926 -0.00945 3.07546 - D75 0.79406 -0.00059 -0.00082 -0.03524 -0.03625 0.75781 - D76 -0.14816 -0.00008 -0.00013 -0.00638 -0.00650 -0.15466 - D77 -1.34226 -0.00003 -0.00045 -0.02015 -0.02056 -1.36282 - D78 2.50535 0.00130 -0.00127 -0.01617 -0.01715 2.48820 - D79 -0.78378 0.00072 0.00058 0.06204 0.06236 -0.72143 - D80 -1.60330 -0.00059 -0.00023 0.00799 0.00811 -1.59519 - D81 -2.76444 -0.00032 0.00081 0.04610 0.04681 -2.71763 - D82 1.95817 0.00002 0.00005 -0.03388 -0.03374 1.92443 - D83 0.46511 0.00090 -0.00064 0.01250 0.01178 0.47689 - D84 -2.77562 -0.00056 -0.00065 -0.01617 -0.01682 -2.79244 - D85 -0.10139 0.00161 0.00019 0.06127 0.06154 -0.03984 - D86 2.76624 0.00022 0.00019 0.06546 0.06567 2.83191 - D87 0.11676 0.00067 -0.00078 -0.01380 -0.01456 0.10220 - D88 -3.04069 -0.00035 0.00053 0.02022 0.02075 -3.01994 - D89 -2.06623 0.00098 0.00169 0.05932 0.06102 -2.00521 - D90 2.44509 0.00016 -0.00021 -0.00817 -0.00834 2.43675 - D91 3.11859 -0.00032 -0.00032 -0.00932 -0.00977 3.10882 - D92 2.19075 -0.00003 -0.00099 -0.02846 -0.02936 2.16139 - Item Value Threshold Converged? - Maximum Force 0.006061 0.000450 NO - RMS Force 0.001282 0.000300 NO - Maximum Displacement 0.387573 0.001800 NO - RMS Displacement 0.086549 0.001200 NO - Predicted change in Energy=-1.139357D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:09:15 2024, MaxMem= 13421772800 cpu: 3.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.179871 3.586909 -0.667041 - 2 1 0 -0.241044 3.647056 -0.943879 - 3 1 0 -1.445081 2.665904 -0.821237 - 4 8 0 -1.509853 0.242381 -0.756616 - 5 1 0 -0.538625 0.406362 -0.676592 - 6 1 0 -1.552522 -0.729470 -0.730042 - 7 8 0 1.175082 0.072889 -0.686312 - 8 1 0 1.706770 0.320313 0.086477 - 9 1 0 1.041670 -0.900358 -0.636390 - 10 8 0 1.195729 -3.988476 1.709745 - 11 1 0 1.825210 -3.586176 2.331154 - 12 1 0 0.706657 -4.645518 2.233755 - 13 8 0 -2.682324 -2.922744 -1.063533 - 14 1 0 -1.717498 -2.962538 -0.891440 - 15 1 0 -3.105538 -3.310315 -0.281342 - 16 8 0 0.093651 -2.529038 -0.567521 - 17 1 0 0.195663 -2.756794 0.380351 - 18 1 0 0.654800 -3.219557 -0.996908 - 19 8 0 1.544093 3.804288 -1.459517 - 20 1 0 2.144840 3.276493 -0.906802 - 21 1 0 1.673156 3.485002 -2.368449 - 22 8 0 -3.312693 1.254004 1.204965 - 23 1 0 -2.677827 0.903979 0.537711 - 24 1 0 -4.193093 1.025839 0.864117 - 25 8 0 -1.041978 6.902599 0.940854 - 26 1 0 -0.333802 6.775967 0.268120 - 27 1 0 -0.975468 7.837179 1.191982 - 28 8 0 -3.013972 4.172187 1.434471 - 29 1 0 -2.325756 4.225876 0.740989 - 30 1 0 -3.206235 3.209731 1.443917 - 31 8 0 1.229271 6.596035 -0.919512 - 32 1 0 1.392586 5.641972 -1.077905 - 33 1 0 2.066083 6.943520 -0.569923 - 34 8 0 1.794337 -4.670721 -0.984600 - 35 1 0 1.882474 -4.645858 -0.008963 - 36 1 0 2.693646 -4.610942 -1.343285 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980639 0.000000 - 3 H 0.970754 1.558013 0.000000 - 4 O 3.361961 3.638235 2.425250 0.000000 - 5 H 3.244560 3.265287 2.438876 0.988220 0.000000 - 6 H 4.332893 4.573804 3.398297 0.973150 1.523469 - 7 O 4.230191 3.853106 3.688792 2.691198 1.745878 - 8 H 4.423928 3.990342 4.032357 3.326190 2.373073 - 9 H 5.007170 4.734858 4.351588 2.798316 2.050966 - 10 O 8.287282 8.210200 7.593453 5.594932 5.293126 - 11 H 8.335037 8.204565 7.727929 5.942627 5.529431 - 12 H 8.930088 8.930973 8.210959 6.143842 5.961739 - 13 O 6.692545 7.009739 5.729090 3.389234 3.978457 - 14 H 6.575307 6.772696 5.635468 3.214468 3.575666 - 15 H 7.171378 7.553099 6.226059 3.923487 4.534199 - 16 O 6.247926 6.196596 5.423974 3.207452 3.004703 - 17 H 6.575081 6.553899 5.791503 3.632702 3.414947 - 18 H 7.057110 6.925007 6.251320 4.090046 3.830685 - 19 O 2.845216 1.864757 3.261668 4.744242 4.061599 - 20 H 3.347767 2.414774 3.642481 4.752386 3.935941 - 21 H 3.323393 2.391616 3.576058 4.821218 4.151190 - 22 O 3.673661 4.447388 3.096278 2.849809 3.457486 - 23 H 3.300518 3.956955 2.543774 1.864713 2.509650 - 24 H 4.240641 5.075266 3.616878 3.231155 4.014060 - 25 O 3.687565 3.846072 4.606195 6.889035 6.713463 - 26 H 3.429351 3.356729 4.394799 6.717211 6.442539 - 27 H 4.643548 4.760085 5.569171 7.858979 7.674597 - 28 O 2.850058 3.690723 3.133453 4.744113 4.976482 - 29 H 1.924547 2.742232 2.376900 4.333215 4.448827 - 30 H 2.950349 3.832125 2.920331 4.065122 4.412661 - 31 O 3.862971 3.295284 4.754760 6.920857 6.441779 - 32 H 3.318076 2.581937 4.120098 6.138645 5.594840 - 33 H 4.670384 4.040959 5.539804 7.597857 7.037778 - 34 O 8.782666 8.563285 8.021632 5.925219 5.595923 - 35 H 8.808489 8.611377 8.074297 5.996811 5.642018 - 36 H 9.092095 8.773053 8.387734 6.447350 6.005446 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.843504 0.000000 - 8 H 3.520189 0.970110 0.000000 - 9 H 2.601501 0.983615 1.566822 0.000000 - 10 O 4.911880 4.715527 4.632691 3.881309 0.000000 - 11 H 5.379662 4.787120 4.507024 4.078465 0.971720 - 12 H 5.405868 5.568624 5.501864 4.730348 0.972359 - 13 O 2.489603 4.898540 5.577104 4.259182 4.885300 - 14 H 2.244964 4.197965 4.843454 3.454077 4.038020 - 15 H 3.045317 5.471177 6.039460 4.809708 4.788030 - 16 O 2.444329 2.820218 3.338962 1.885758 2.920698 - 17 H 2.898131 3.178700 3.440697 2.279440 2.069895 - 18 H 3.338266 3.347740 3.848512 2.378724 2.865277 - 19 O 5.538603 3.828493 3.815055 4.802464 8.419783 - 20 H 5.454308 3.354419 3.149208 4.328532 7.779904 - 21 H 5.554381 3.836688 4.005377 4.757119 8.527161 - 22 O 3.282777 5.011196 5.226644 5.195416 6.932840 - 23 H 2.354073 4.127209 4.446232 4.297535 6.349348 - 24 H 3.548953 5.668267 5.992569 5.776202 7.409309 - 25 O 7.829496 7.362605 7.184153 8.228937 11.145135 - 26 H 7.668976 6.936781 6.772916 7.850861 10.967725 - 27 H 8.798559 8.272669 8.057283 9.151849 12.034462 - 28 O 5.554024 6.232988 6.240146 6.816700 9.186609 - 29 H 5.226593 5.616080 5.651821 6.286096 8.989712 - 30 H 4.793554 5.794272 5.859096 6.266195 8.441690 - 31 O 7.838195 6.527539 6.373751 7.504083 10.906237 - 32 H 7.027797 5.587069 5.456606 6.566594 10.027725 - 33 H 8.484970 6.929142 6.665346 7.910769 11.201024 - 34 O 5.176845 4.793150 5.105419 3.860492 2.843112 - 35 H 5.259016 4.819313 4.970195 3.889651 1.964110 - 36 H 5.785485 4.967486 5.228329 4.122761 3.457197 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.543649 0.000000 - 13 O 5.681717 5.032420 0.000000 - 14 H 4.829578 4.298348 0.980861 0.000000 - 15 H 5.586906 4.758289 0.970126 1.555579 0.000000 - 16 O 3.538100 3.564044 2.847292 1.890266 3.305618 - 17 H 2.673749 2.695088 3.224151 2.306505 3.412060 - 18 H 3.546867 3.531747 3.350960 2.388509 3.828892 - 19 O 8.310666 9.259632 7.954393 7.533301 8.580487 - 20 H 7.594917 8.642322 7.858538 7.337807 8.446522 - 21 H 8.491816 9.392537 7.856985 7.432958 8.565528 - 22 O 7.147985 7.212346 4.794650 4.971800 4.804688 - 23 H 6.607214 6.717754 4.148230 4.232571 4.314401 - 24 H 7.722879 7.618908 4.646458 5.011758 4.614877 - 25 O 10.962121 11.751098 10.160987 10.056568 10.490741 - 26 H 10.783852 11.636004 10.067465 9.904428 10.474614 - 27 H 11.816706 12.638534 11.125495 11.023844 11.444409 - 28 O 9.187705 9.603846 7.529147 7.615446 7.677254 - 29 H 8.988176 9.493446 7.381478 7.396493 7.645090 - 30 H 8.502175 8.811328 6.645979 6.765141 6.745195 - 31 O 10.705111 11.687118 10.292156 10.002528 10.832064 - 32 H 9.847211 10.829129 9.484696 9.151229 10.050427 - 33 H 10.924686 12.000602 10.960575 10.608904 11.487824 - 34 O 3.488756 3.397278 4.806470 3.906348 5.133620 - 35 H 2.569504 2.532258 4.991856 4.070888 5.170893 - 36 H 3.912266 4.092009 5.641748 4.730707 6.037374 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.980173 0.000000 - 18 H 0.987966 1.523745 0.000000 - 19 O 6.558236 6.946306 7.095015 0.000000 - 20 H 6.166578 6.469668 6.665359 0.972089 0.000000 - 21 H 6.473550 6.978460 6.918762 0.971987 1.549959 - 22 O 5.390389 5.392128 6.371969 6.098507 6.191502 - 23 H 4.548432 4.656497 5.519511 5.497756 5.565390 - 24 H 5.750037 5.814080 6.707374 6.784863 6.954926 - 25 O 9.618764 9.754475 10.444712 4.695644 5.168973 - 26 H 9.352226 9.548113 10.123642 3.916899 4.446394 - 27 H 10.568695 10.689366 11.388609 5.444524 5.911097 - 28 O 7.653215 7.708677 8.602869 5.411698 5.735605 - 29 H 7.293463 7.432718 8.206002 4.471655 4.858269 - 30 H 6.918714 6.950072 7.886758 5.599022 5.845027 - 31 O 9.202201 9.499126 9.832693 2.860869 3.443514 - 32 H 8.289338 8.608043 8.892557 1.882993 2.488102 - 33 H 9.675735 9.924595 10.269477 3.304335 3.683310 - 34 O 2.766423 2.842880 1.845149 8.491993 7.955320 - 35 H 2.827154 2.562316 2.125454 8.580418 7.977381 - 36 H 3.419957 3.556502 2.492553 8.494179 7.918544 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.527277 0.000000 - 23 H 5.834253 0.985292 0.000000 - 24 H 7.135114 0.971257 1.554806 0.000000 - 25 O 5.477537 6.093647 6.230728 6.668712 0.000000 - 26 H 4.670100 6.343781 6.328300 6.950778 0.984947 - 27 H 6.215571 6.985770 7.169056 7.540222 0.970015 - 28 O 6.074833 2.942397 3.405636 3.408098 3.404052 - 29 H 5.119453 3.165651 3.346682 3.707067 2.975378 - 30 H 6.198255 1.973145 2.533164 2.465652 4.309798 - 31 O 3.460489 7.326674 7.056091 7.975616 2.951866 - 32 H 2.529178 6.826816 6.451903 7.501996 3.404654 - 33 H 3.917964 8.028204 7.759356 8.732280 3.456033 - 34 O 8.273182 8.122704 7.307186 8.468641 12.070368 - 35 H 8.468876 7.954355 7.203880 8.357209 11.950791 - 36 H 8.224151 8.773099 7.924974 9.169139 12.318027 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.546424 0.000000 - 28 O 3.914507 4.200770 0.000000 - 29 H 3.270238 3.881775 0.978489 0.000000 - 30 H 4.727728 5.143254 0.981517 1.517202 0.000000 - 31 O 1.971304 3.295409 5.424149 4.584009 6.060245 - 32 H 2.465389 3.947025 5.281104 4.374903 5.781396 - 33 H 2.547516 3.626840 6.124120 5.328446 6.767132 - 34 O 11.710036 12.994495 10.352235 9.955012 9.643907 - 35 H 11.638159 12.862205 10.189043 9.847807 9.471858 - 36 H 11.892172 13.222923 10.836797 10.374389 10.185284 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980815 0.000000 - 33 H 0.971192 1.551023 0.000000 - 34 O 11.281105 10.320937 11.624818 0.000000 - 35 H 11.297608 10.354809 11.604399 0.979926 0.000000 - 36 H 11.310186 10.338540 11.597306 0.970043 1.561932 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.87D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.646251 -0.312172 0.699646 - 2 1 0 2.609575 0.667644 0.683290 - 3 1 0 1.752939 -0.608731 0.937153 - 4 8 0 -0.651167 -0.928023 0.924459 - 5 1 0 -0.581363 -0.013497 0.556563 - 6 1 0 -1.613591 -1.072111 0.923715 - 7 8 0 -1.080609 1.583803 0.059095 - 8 1 0 -0.872605 1.882871 -0.840019 - 9 1 0 -2.035152 1.346461 0.063132 - 10 8 0 -5.081521 0.490087 -2.184270 - 11 1 0 -4.731631 0.942339 -2.969945 - 12 1 0 -5.678311 -0.195032 -2.530586 - 13 8 0 -3.691696 -2.261463 1.605653 - 14 1 0 -3.822406 -1.400493 1.154285 - 15 1 0 -4.022199 -2.934413 0.989981 - 16 8 0 -3.562061 0.265464 0.299933 - 17 1 0 -3.781860 0.057625 -0.632393 - 18 1 0 -4.311544 0.858204 0.550952 - 19 8 0 2.582682 2.531737 0.641401 - 20 1 0 2.008651 2.885615 -0.058754 - 21 1 0 2.236275 2.893549 1.474379 - 22 8 0 0.566156 -3.124492 -0.422783 - 23 1 0 0.144080 -2.357401 0.029128 - 24 1 0 0.419000 -3.881415 0.167771 - 25 8 0 5.960613 -0.333726 -0.916733 - 26 1 0 5.753577 0.526596 -0.484180 - 27 1 0 6.888541 -0.253372 -1.187694 - 28 8 0 3.444861 -2.621962 -0.766615 - 29 1 0 3.418837 -1.756666 -0.310518 - 30 1 0 2.506082 -2.902070 -0.706535 - 31 8 0 5.400952 2.346770 0.185645 - 32 1 0 4.432849 2.455108 0.299826 - 33 1 0 5.671248 3.071446 -0.401721 - 34 8 0 -5.866545 1.793737 0.217297 - 35 1 0 -5.833125 1.589319 -0.740488 - 36 1 0 -5.901180 2.760367 0.290845 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5329975 0.1474837 0.1272085 - Leave Link 202 at Mon Mar 18 18:09:15 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 821.3702981325 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3413 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.14D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 211 - GePol: Fraction of low-weight points (<1% of avg) = 6.18% - GePol: Cavity surface area = 419.523 Ang**2 - GePol: Cavity volume = 370.738 Ang**3 - Leave Link 301 at Mon Mar 18 18:09:15 2024, MaxMem= 13421772800 cpu: 4.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.93D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:09:16 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:09:16 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999914 0.012882 -0.001519 0.002086 Ang= 1.51 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.437098885207 - Leave Link 401 at Mon Mar 18 18:09:17 2024, MaxMem= 13421772800 cpu: 23.7 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34945707. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1008. - Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1551 637. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 160. - Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2201 79. - E= -917.228067284800 - DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.228067284800 IErMin= 1 ErrMin= 2.89D-03 - ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-03 BMatP= 6.29D-03 - IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.30D-04 MaxDP=1.93D-02 OVMax= 2.56D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.30D-04 CP: 9.99D-01 - E= -917.238028554653 Delta-E= -0.009961269853 Rises=F Damp=F - DIIS: error= 4.40D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.238028554653 IErMin= 2 ErrMin= 4.40D-04 - ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 6.29D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 - Coeff-Com: -0.454D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.452D-01 0.105D+01 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=8.16D-05 MaxDP=3.30D-03 DE=-9.96D-03 OVMax= 4.33D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.32D-05 CP: 1.00D+00 1.08D+00 - E= -917.238039638013 Delta-E= -0.000011083360 Rises=F Damp=F - DIIS: error= 7.55D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.238039638013 IErMin= 2 ErrMin= 4.40D-04 - ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.11D-04 - IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 - Coeff-Com: -0.433D-01 0.627D+00 0.417D+00 - Coeff-En: 0.000D+00 0.473D+00 0.527D+00 - Coeff: -0.115D-01 0.514D+00 0.497D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=2.70D-03 DE=-1.11D-05 OVMax= 2.86D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.84D-05 CP: 9.99D-01 1.09D+00 6.61D-01 - E= -917.238167983091 Delta-E= -0.000128345078 Rises=F Damp=F - DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.238167983091 IErMin= 4 ErrMin= 2.14D-04 - ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.11D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 - Coeff-Com: -0.988D-02 0.801D-01 0.254D+00 0.676D+00 - Coeff-En: 0.000D+00 0.000D+00 0.597D-01 0.940D+00 - Coeff: -0.986D-02 0.800D-01 0.254D+00 0.676D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.01D-05 MaxDP=6.33D-04 DE=-1.28D-04 OVMax= 7.03D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.44D-06 CP: 9.99D-01 1.09D+00 7.72D-01 8.36D-01 - E= -917.238181153079 Delta-E= -0.000013169987 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.238181153079 IErMin= 5 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 1.85D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.192D-02 0.104D-02 0.906D-01 0.307D+00 0.603D+00 - Coeff: -0.192D-02 0.104D-02 0.906D-01 0.307D+00 0.603D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.72D-06 MaxDP=8.69D-05 DE=-1.32D-05 OVMax= 1.01D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.26D-06 CP: 9.99D-01 1.10D+00 7.77D-01 8.58D-01 7.46D-01 - E= -917.238181308802 Delta-E= -0.000000155723 Rises=F Damp=F - DIIS: error= 8.70D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.238181308802 IErMin= 6 ErrMin= 8.70D-06 - ErrMax= 8.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 2.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.544D-03-0.110D-01 0.781D-02 0.540D-01 0.346D+00 0.602D+00 - Coeff: 0.544D-03-0.110D-01 0.781D-02 0.540D-01 0.346D+00 0.602D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=5.78D-07 MaxDP=2.85D-05 DE=-1.56D-07 OVMax= 3.14D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.75D-07 CP: 9.99D-01 1.10D+00 7.80D-01 8.63D-01 8.11D-01 - CP: 6.57D-01 - E= -917.238181351600 Delta-E= -0.000000042798 Rises=F Damp=F - DIIS: error= 4.88D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.238181351600 IErMin= 7 ErrMin= 4.88D-07 - ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 5.92D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-03-0.343D-02 0.173D-02 0.141D-01 0.102D+00 0.181D+00 - Coeff-Com: 0.705D+00 - Coeff: 0.180D-03-0.343D-02 0.173D-02 0.141D-01 0.102D+00 0.181D+00 - Coeff: 0.705D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=5.50D-08 MaxDP=2.61D-06 DE=-4.28D-08 OVMax= 2.87D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.21D-08 CP: 9.99D-01 1.10D+00 7.80D-01 8.63D-01 8.14D-01 - CP: 6.62D-01 9.73D-01 - E= -917.238181351671 Delta-E= -0.000000000071 Rises=F Damp=F - DIIS: error= 4.06D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.238181351671 IErMin= 8 ErrMin= 4.06D-07 - ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.83D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.198D-04-0.252D-03-0.319D-03-0.711D-03 0.295D-02 0.660D-02 - Coeff-Com: 0.444D+00 0.548D+00 - Coeff: 0.198D-04-0.252D-03-0.319D-03-0.711D-03 0.295D-02 0.660D-02 - Coeff: 0.444D+00 0.548D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.57D-08 MaxDP=1.13D-06 DE=-7.11D-11 OVMax= 1.41D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.28D-08 CP: 9.99D-01 1.10D+00 7.80D-01 8.64D-01 8.15D-01 - CP: 6.64D-01 1.04D+00 6.50D-01 - E= -917.238181351747 Delta-E= -0.000000000076 Rises=F Damp=F - DIIS: error= 3.34D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.238181351747 IErMin= 9 ErrMin= 3.34D-08 - ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.15D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.498D-05 0.135D-03-0.198D-03-0.107D-02-0.533D-02-0.900D-02 - Coeff-Com: 0.960D-01 0.167D+00 0.753D+00 - Coeff: -0.498D-05 0.135D-03-0.198D-03-0.107D-02-0.533D-02-0.900D-02 - Coeff: 0.960D-01 0.167D+00 0.753D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=4.02D-09 MaxDP=1.82D-07 DE=-7.64D-11 OVMax= 2.08D-07 - - Error on total polarization charges = 0.01865 - SCF Done: E(RB3LYP) = -917.238181352 A.U. after 9 cycles - NFock= 9 Conv=0.40D-08 -V/T= 2.0094 - KE= 9.086706424780D+02 PE=-3.806539533141D+03 EE= 1.159260411178D+03 - Leave Link 502 at Mon Mar 18 18:09:31 2024, MaxMem= 13421772800 cpu: 365.0 elap: 14.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 281 - Leave Link 701 at Mon Mar 18 18:09:33 2024, MaxMem= 13421772800 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:09:33 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:09:35 2024, MaxMem= 13421772800 cpu: 58.3 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.52263621D+00 5.67833500D+00-2.80212703D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000258961 -0.000236825 -0.000970109 - 2 1 -0.000879625 -0.000959936 0.000417044 - 3 1 0.000027572 -0.000806772 -0.001446881 - 4 8 0.000037470 0.002814887 0.003178977 - 5 1 -0.001100630 0.000454237 -0.000083612 - 6 1 -0.006003248 -0.000654590 -0.002379887 - 7 8 0.004680993 0.001171017 -0.000588030 - 8 1 -0.000276371 -0.000626163 0.000426520 - 9 1 -0.000775314 -0.001146572 -0.000043060 - 10 8 -0.000010070 -0.000154579 0.000127667 - 11 1 -0.000079593 0.000014237 -0.000110446 - 12 1 -0.000044636 0.000445591 -0.000462258 - 13 8 0.000397778 0.001015559 0.000537610 - 14 1 0.000517091 -0.000181569 -0.000422764 - 15 1 0.000277417 0.000175177 -0.000387131 - 16 8 0.001736040 -0.000764568 0.003728935 - 17 1 0.000266938 -0.000511508 -0.000730897 - 18 1 0.000071406 0.000150863 -0.001061939 - 19 8 0.000306854 -0.000194863 0.000920465 - 20 1 -0.000490210 0.000197998 -0.000778780 - 21 1 0.000210058 0.000625834 0.000255105 - 22 8 -0.001038131 0.000380273 -0.000072136 - 23 1 0.000467276 -0.001001796 -0.000708719 - 24 1 0.001104218 0.000315613 0.000195833 - 25 8 0.004472733 0.000335561 -0.003880670 - 26 1 -0.000961972 0.000937255 0.002630083 - 27 1 -0.000362805 -0.000269680 -0.000141345 - 28 8 -0.000907485 -0.006373851 -0.001054343 - 29 1 0.001019220 0.003804716 0.000888988 - 30 1 -0.000757436 0.000977066 0.001428007 - 31 8 -0.000473108 -0.000695306 0.001676604 - 32 1 0.000437106 0.000803943 -0.001419616 - 33 1 -0.001392320 0.000098002 0.000053540 - 34 8 -0.000391062 0.000226277 0.000516028 - 35 1 0.000228904 -0.000458352 -0.000177761 - 36 1 -0.000056099 0.000092825 -0.000061020 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006373851 RMS 0.001484521 - Leave Link 716 at Mon Mar 18 18:09:35 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005676209 RMS 0.001197563 - Search for a local minimum. - Step number 36 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11976D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 35 36 - DE= -8.34D-04 DEPred=-1.14D-03 R= 7.32D-01 - TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0454D+00 1.2388D+00 - Trust test= 7.32D-01 RLast= 4.13D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 - ITU= 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00016 0.00035 0.00063 0.00293 0.00357 - Eigenvalues --- 0.00396 0.00449 0.00508 0.00565 0.00602 - Eigenvalues --- 0.00631 0.00646 0.00696 0.00825 0.00904 - Eigenvalues --- 0.00971 0.01045 0.01054 0.01181 0.01308 - Eigenvalues --- 0.01411 0.01420 0.01549 0.01587 0.01878 - Eigenvalues --- 0.01981 0.02048 0.02529 0.02749 0.02886 - Eigenvalues --- 0.03359 0.03833 0.04032 0.04360 0.04579 - Eigenvalues --- 0.04764 0.05180 0.05250 0.05458 0.05865 - Eigenvalues --- 0.06172 0.06333 0.06412 0.06559 0.07294 - Eigenvalues --- 0.07298 0.08453 0.08617 0.08900 0.09111 - Eigenvalues --- 0.09603 0.10392 0.10739 0.11702 0.12361 - Eigenvalues --- 0.12527 0.12940 0.13746 0.14004 0.14452 - Eigenvalues --- 0.14532 0.14992 0.15627 0.15948 0.16021 - Eigenvalues --- 0.16045 0.16224 0.16356 0.16790 0.16841 - Eigenvalues --- 0.17959 0.18146 0.19291 0.20115 0.21877 - Eigenvalues --- 0.24233 0.40184 0.40882 0.41425 0.43180 - Eigenvalues --- 0.44452 0.48834 0.49557 0.50512 0.51321 - Eigenvalues --- 0.51864 0.52181 0.52989 0.53057 0.53308 - Eigenvalues --- 0.53369 0.53395 0.53496 0.53570 0.53644 - Eigenvalues --- 0.53881 0.54560 0.55160 0.60883 0.61045 - Eigenvalues --- 0.65941 1.73728 - RFO step: Lambda=-1.39126701D-03 EMin= 1.58755082D-04 - Quartic linear search produced a step of -0.11740. - Iteration 1 RMS(Cart)= 0.02962607 RMS(Int)= 0.01119812 - Iteration 2 RMS(Cart)= 0.03138738 RMS(Int)= 0.00203730 - Iteration 3 RMS(Cart)= 0.00106089 RMS(Int)= 0.00020974 - Iteration 4 RMS(Cart)= 0.00003927 RMS(Int)= 0.00020771 - Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020771 - ITry= 1 IFail=0 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85314 -0.00322 -0.00063 0.00171 0.00119 1.85433 - R2 1.83446 -0.00005 -0.00066 0.00282 0.00228 1.83674 - R3 3.63687 -0.00177 -0.00270 0.01842 0.01572 3.65259 - R4 3.52388 -0.00215 -0.00563 0.05088 0.04536 3.56924 - R5 4.58306 -0.00053 0.00317 -0.00797 -0.00454 4.57852 - R6 4.80704 -0.00043 -0.00126 0.02025 0.01880 4.82584 - R7 1.86746 0.00280 -0.00094 0.00931 0.00829 1.87576 - R8 1.83899 0.00071 -0.00041 0.00212 0.00171 1.84069 - R9 3.52380 -0.00060 0.00339 -0.01589 -0.01241 3.51139 - R10 3.87576 0.00422 0.00706 0.00294 0.01003 3.88579 - R11 4.24237 -0.00097 0.00486 -0.02879 -0.02418 4.21818 - R12 4.61911 0.00162 -0.00527 0.05849 0.05341 4.67253 - R13 1.83324 -0.00040 -0.00013 -0.00027 -0.00039 1.83285 - R14 1.85876 0.00031 -0.00035 0.00095 0.00045 1.85922 - R15 7.23480 -0.00100 -0.00024 0.02349 0.02318 7.25798 - R16 5.95114 0.00038 0.00111 0.01580 0.01681 5.96795 - R17 1.83629 -0.00011 -0.00006 -0.00057 -0.00063 1.83566 - R18 1.83749 -0.00031 0.00022 -0.00195 -0.00172 1.83578 - R19 3.91153 -0.00023 0.00038 0.00644 0.00682 3.91835 - R20 3.71163 -0.00009 -0.00060 0.00591 0.00532 3.71695 - R21 4.78527 -0.00020 0.00126 0.00296 0.00421 4.78949 - R22 1.85356 -0.00065 -0.00010 -0.00150 -0.00160 1.85196 - R23 1.83327 -0.00050 -0.00016 0.00022 0.00006 1.83333 - R24 4.51363 0.00036 -0.00185 0.03314 0.03126 4.54489 - R25 1.85226 -0.00072 -0.00032 -0.00152 -0.00184 1.85042 - R26 1.86699 0.00013 -0.00026 0.00092 0.00081 1.86779 - R27 4.01653 -0.00015 0.00002 0.01267 0.01269 4.02921 - R28 1.83698 -0.00062 -0.00062 0.00326 0.00259 1.83957 - R29 1.83679 -0.00073 -0.00022 0.00073 0.00049 1.83728 - R30 3.55834 -0.00022 0.00249 -0.00734 -0.00484 3.55350 - R31 4.77945 0.00057 0.00097 0.00554 0.00651 4.78597 - R32 1.86193 0.00029 0.00033 -0.00240 -0.00207 1.85986 - R33 1.83541 -0.00114 -0.00050 0.00142 0.00092 1.83633 - R34 1.86128 -0.00261 -0.00041 -0.00174 -0.00215 1.85913 - R35 1.83306 -0.00032 -0.00086 0.00311 0.00226 1.83532 - R36 6.43273 0.00475 -0.00019 0.03022 0.02986 6.46259 - R37 5.62265 -0.00237 0.00253 0.00330 0.00597 5.62862 - R38 1.84908 -0.00102 -0.00080 0.00507 0.00443 1.85350 - R39 1.85480 -0.00079 -0.00030 -0.00014 -0.00044 1.85436 - R40 1.85347 0.00001 0.00004 -0.00093 -0.00089 1.85258 - R41 1.83529 -0.00115 -0.00015 0.00020 0.00004 1.83533 - R42 1.85179 -0.00042 -0.00024 -0.00177 -0.00200 1.84979 - R43 1.83312 -0.00002 0.00019 -0.00349 -0.00330 1.82982 - A1 1.84928 0.00109 0.00073 -0.00038 -0.00031 1.84898 - A2 2.42827 -0.00527 0.00229 -0.03468 -0.03290 2.39538 - A3 1.84267 0.00321 -0.00060 -0.00683 -0.00885 1.83382 - A4 3.11789 -0.00452 -0.00059 -0.01435 -0.01569 3.10220 - A5 2.82771 -0.00140 0.00133 -0.00709 -0.00575 2.82196 - A6 2.35278 0.00000 -0.00010 -0.00230 -0.00247 2.35030 - A7 1.37973 -0.00018 -0.00065 -0.00397 -0.00451 1.37521 - A8 3.12443 -0.00035 -0.00086 0.01503 0.01401 3.13844 - A9 1.77889 0.00053 0.00152 -0.01086 -0.00937 1.76952 - A10 1.88379 -0.00031 0.00085 0.00102 0.00131 1.88510 - A11 2.28251 0.00382 0.00195 -0.00562 -0.00411 2.27840 - A12 3.03794 0.00003 0.00094 0.00346 0.00447 3.04241 - A13 2.35679 0.00015 -0.00001 -0.00566 -0.00574 2.35105 - A14 0.82569 -0.00010 -0.00049 0.00581 0.00528 0.83097 - A15 1.86112 0.00002 -0.00133 0.00717 0.00560 1.86673 - A16 1.42981 0.00036 0.00044 -0.00028 0.00012 1.42992 - A17 2.98451 -0.00040 0.00039 -0.00311 -0.00271 2.98180 - A18 1.63524 -0.00032 -0.00022 -0.00054 -0.00073 1.63451 - A19 1.01585 0.00187 -0.00106 0.01590 0.01473 1.03059 - A20 1.83481 0.00014 -0.00063 0.00313 0.00252 1.83732 - A21 2.06843 0.00002 -0.00120 0.00695 0.00574 2.07417 - A22 2.06197 0.00008 -0.00091 0.00148 0.00058 2.06255 - A23 2.10039 -0.00031 0.00173 -0.01054 -0.00882 2.09158 - A24 1.37564 -0.00006 -0.00003 -0.00153 -0.00156 1.37408 - A25 1.84569 -0.00012 -0.00051 0.00228 0.00177 1.84746 - A26 1.61535 -0.00076 0.00242 -0.02274 -0.02025 1.59511 - A27 1.60803 0.00053 -0.00206 0.01471 0.01273 1.62076 - A28 2.91127 0.00026 -0.00005 0.00569 0.00561 2.91689 - A29 1.88122 0.00073 -0.00138 0.01360 0.01230 1.89352 - A30 2.62233 -0.00079 0.00181 -0.01429 -0.01269 2.60964 - A31 1.77091 0.00003 0.00022 -0.00297 -0.00270 1.76820 - A32 2.51433 0.00028 -0.00009 0.00616 0.00606 2.52039 - A33 0.85193 -0.00011 -0.00075 0.00722 0.00675 0.85869 - A34 2.24640 0.00013 0.00074 0.00212 0.00266 2.24906 - A35 2.20816 -0.00020 -0.00010 -0.00056 -0.00080 2.20736 - A36 1.33842 -0.00175 0.00131 -0.01234 -0.01087 1.32755 - A37 1.96991 -0.00117 -0.00080 -0.00360 -0.00431 1.96560 - A38 1.93692 0.00019 0.00197 -0.00421 -0.00222 1.93470 - A39 1.52000 -0.00021 -0.00226 0.00296 0.00055 1.52054 - A40 0.94660 0.00024 0.00037 -0.00440 -0.00402 0.94258 - A41 1.45202 0.00106 -0.00149 0.01209 0.01053 1.46255 - A42 2.69634 -0.00240 0.00193 -0.02178 -0.01977 2.67657 - A43 1.84553 0.00055 -0.00018 0.00037 0.00016 1.84569 - A44 2.05373 -0.00087 0.00209 -0.00678 -0.00471 2.04902 - A45 2.21810 -0.00022 -0.00006 0.00353 0.00346 2.22156 - A46 1.83688 -0.00032 -0.00171 0.01127 0.00956 1.84644 - A47 2.01305 0.00004 -0.00060 0.00612 0.00498 2.01803 - A48 1.82492 -0.00026 -0.00060 -0.00122 -0.00200 1.82292 - A49 1.99593 0.00036 -0.00074 0.00665 0.00573 2.00166 - A50 1.72003 0.00124 -0.00046 0.00966 0.00921 1.72924 - A51 2.45749 -0.00003 0.00157 -0.00677 -0.00490 2.45258 - A52 2.72318 -0.00091 0.00105 -0.01408 -0.01344 2.70974 - A53 2.69379 -0.00092 -0.00109 0.00515 0.00395 2.69774 - A54 1.77052 0.00356 -0.00087 0.02665 0.02588 1.79640 - A55 1.66185 -0.00568 -0.00036 -0.00681 -0.00725 1.65460 - A56 2.73652 0.00066 0.00171 -0.01129 -0.00967 2.72685 - A57 1.83661 0.00122 -0.00089 0.00969 0.00880 1.84541 - A58 3.04611 -0.00044 0.00044 0.00901 0.00937 3.05548 - A59 2.76643 0.00015 -0.00038 0.00722 0.00676 2.77319 - A60 1.85792 0.00013 0.00120 -0.00834 -0.00714 1.85078 - A61 1.55098 -0.00005 0.00014 -0.00060 -0.00045 1.55052 - A62 2.58351 -0.00030 -0.00006 -0.00015 -0.00021 2.58330 - A63 1.71467 -0.00017 0.00044 -0.00204 -0.00160 1.71306 - A64 2.56812 -0.00034 0.00123 -0.00598 -0.00474 2.56338 - A65 1.04984 -0.00024 -0.00050 0.00249 0.00201 1.05185 - A66 3.66268 0.00022 0.00237 -0.00984 -0.00806 3.65462 - A67 3.13399 0.00025 -0.00163 0.00303 0.00176 3.13576 - A68 2.22181 0.00071 0.01244 -0.02928 -0.01713 2.20469 - A69 3.17072 -0.00095 0.00447 -0.01291 -0.00818 3.16254 - D1 3.13603 -0.00011 0.00123 0.02020 0.02131 -3.12585 - D2 -0.71726 0.00035 0.00568 -0.05827 -0.05226 -0.76952 - D3 0.97297 -0.00090 -0.00005 0.00582 0.00566 0.97862 - D4 2.31785 -0.00152 0.00229 -0.01963 -0.01726 2.30058 - D5 -1.70894 0.00229 -0.00395 0.06976 0.06619 -1.64276 - D6 -0.36406 0.00167 -0.00161 0.04431 0.04326 -0.32080 - D7 0.65180 -0.00151 -0.00699 0.05369 0.04625 0.69805 - D8 -2.35324 0.00002 -0.00560 0.09322 0.08713 -2.26611 - D9 3.08331 -0.00155 -0.00225 -0.02298 -0.02475 3.05856 - D10 0.07826 -0.00002 -0.00087 0.01655 0.01614 0.09440 - D11 2.73283 -0.00050 0.00562 -0.02677 -0.02108 2.71175 - D12 2.01257 -0.00022 0.00330 -0.01254 -0.00922 2.00335 - D13 -2.20255 -0.00016 0.00390 -0.01735 -0.01338 -2.21593 - D14 -0.06253 0.00104 0.00215 -0.00580 -0.00356 -0.06609 - D15 -0.55167 0.00024 -0.01150 0.00890 -0.00249 -0.55416 - D16 2.46333 0.00092 -0.00540 0.04509 0.03976 2.50309 - D17 0.47531 0.00115 0.00240 -0.00196 0.00039 0.47571 - D18 -3.05452 0.00111 -0.00013 0.02023 0.01982 -3.03470 - D19 0.08929 0.00115 -0.00017 0.01766 0.01788 0.10717 - D20 1.31715 0.00013 -0.00237 -0.01323 -0.01556 1.30159 - D21 -3.03642 0.00077 -0.00343 0.00501 0.00160 -3.03482 - D22 -1.95147 0.00080 0.00374 0.02348 0.02707 -1.92440 - D23 -0.02186 0.00144 0.00267 0.04173 0.04423 0.02238 - D24 2.10990 0.00009 -0.00870 0.05276 0.04420 2.15409 - D25 -2.24367 0.00073 -0.00977 0.07101 0.06136 -2.18231 - D26 -1.19142 -0.00020 0.00661 -0.04832 -0.04195 -1.23337 - D27 -1.54863 0.00003 -0.00763 -0.02102 -0.02867 -1.57730 - D28 3.00383 0.00127 0.00890 -0.02319 -0.01380 2.99003 - D29 -1.10439 0.00015 -0.00154 0.00907 0.00750 -1.09689 - D30 1.82183 0.00034 -0.00147 0.01213 0.01073 1.83256 - D31 -3.12570 -0.00046 0.00026 -0.00443 -0.00419 -3.12989 - D32 -0.19947 -0.00028 0.00034 -0.00137 -0.00096 -0.20043 - D33 1.62696 0.00022 -0.00447 -0.01150 -0.01596 1.61100 - D34 -1.70511 -0.00012 0.00425 -0.04967 -0.04538 -1.75048 - D35 -1.64682 0.00028 -0.00338 -0.00546 -0.00880 -1.65562 - D36 1.30429 -0.00007 0.00535 -0.04363 -0.03822 1.26608 - D37 2.99037 -0.00005 -0.00078 0.01008 0.00956 2.99994 - D38 -0.10130 0.00006 0.00050 -0.00126 -0.00076 -0.10206 - D39 2.12164 -0.00130 -0.00597 -0.00835 -0.01438 2.10726 - D40 -1.34127 -0.00122 -0.01572 0.07376 0.05805 -1.28321 - D41 -1.88039 -0.00017 0.00103 -0.00576 -0.00478 -1.88517 - D42 0.41469 -0.00017 -0.00205 0.00727 0.00525 0.41994 - D43 2.42186 -0.00045 -0.00119 -0.00046 -0.00163 2.42023 - D44 -0.97460 -0.00115 -0.00624 0.01037 0.00412 -0.97048 - D45 1.57181 -0.00027 0.01055 -0.08563 -0.07511 1.49670 - D46 -2.41630 -0.00027 0.00748 -0.07259 -0.06507 -2.48138 - D47 -0.40913 -0.00055 0.00833 -0.08032 -0.07196 -0.48109 - D48 2.47759 -0.00125 0.00329 -0.06949 -0.06621 2.41139 - D49 0.51705 -0.00031 -0.00261 0.00940 0.00683 0.52388 - D50 1.97569 -0.00001 0.00160 -0.01524 -0.01364 1.96204 - D51 -2.01307 -0.00013 0.00115 -0.01426 -0.01311 -2.02619 - D52 -0.05045 -0.00008 0.00270 -0.01647 -0.01378 -0.06423 - D53 -2.04548 0.00003 0.00088 0.00105 0.00190 -2.04358 - D54 -2.28360 0.00000 0.00307 -0.01312 -0.01004 -2.29364 - D55 -0.01230 0.00003 -0.00053 0.00825 0.00766 -0.00463 - D56 -0.25041 -0.00000 0.00166 -0.00592 -0.00428 -0.25469 - D57 -1.95388 -0.00031 0.00103 -0.01654 -0.01543 -1.96931 - D58 2.39734 0.00027 -0.00030 0.00919 0.00882 2.40615 - D59 0.49931 0.00091 -0.00134 0.00982 0.00814 0.50745 - D60 2.38746 0.00048 -0.00240 0.01163 0.00905 2.39651 - D61 2.43207 0.00019 0.00048 -0.01998 -0.01963 2.41244 - D62 -1.96297 -0.00025 -0.00058 -0.01817 -0.01873 -1.98169 - D63 -3.13373 -0.00027 0.00162 -0.01465 -0.01320 3.13625 - D64 0.10387 0.00004 -0.00295 0.00677 0.00385 0.10773 - D65 -1.08776 0.00061 -0.00628 0.05148 0.04492 -1.04284 - D66 -3.05492 0.00035 -0.00706 0.04501 0.03776 -3.01716 - D67 1.86883 0.00032 0.00214 0.01536 0.01736 1.88619 - D68 -0.09833 0.00006 0.00136 0.00889 0.01020 -0.08813 - D69 -1.01817 0.00011 0.00060 -0.02681 -0.02639 -1.04456 - D70 -0.70139 0.00011 0.00013 -0.02662 -0.02665 -0.72804 - D71 1.97891 0.00000 0.00187 -0.03514 -0.03342 1.94549 - D72 0.07839 -0.00009 -0.00015 -0.01647 -0.01657 0.06182 - D73 0.39516 -0.00009 -0.00062 -0.01628 -0.01682 0.37834 - D74 3.07546 -0.00020 0.00111 -0.02480 -0.02359 3.05187 - D75 0.75781 -0.00105 0.00426 -0.02319 -0.01883 0.73898 - D76 -0.15466 0.00012 0.00076 -0.00255 -0.00180 -0.15646 - D77 -1.36282 -0.00097 0.00241 -0.01613 -0.01368 -1.37650 - D78 2.48820 -0.00246 0.00201 -0.02516 -0.02311 2.46510 - D79 -0.72143 -0.00077 -0.00732 0.00253 -0.00476 -0.72619 - D80 -1.59519 0.00063 -0.00095 -0.00891 -0.00987 -1.60506 - D81 -2.71763 0.00084 -0.00550 0.00625 0.00070 -2.71693 - D82 1.92443 -0.00004 0.00396 -0.03238 -0.02817 1.89626 - D83 0.47689 -0.00034 -0.00138 0.00418 0.00300 0.47989 - D84 -2.79244 0.00068 0.00197 -0.01316 -0.01140 -2.80383 - D85 -0.03984 -0.00142 -0.00723 -0.01790 -0.02536 -0.06521 - D86 2.83191 -0.00056 -0.00771 -0.06464 -0.07217 2.75974 - D87 0.10220 -0.00053 0.00171 -0.02702 -0.02535 0.07685 - D88 -3.01994 0.00041 -0.00244 -0.01201 -0.01450 -3.03444 - D89 -2.00521 -0.00121 -0.00716 0.00707 -0.00004 -2.00525 - D90 2.43675 0.00012 0.00098 -0.00107 -0.00011 2.43663 - D91 3.10882 -0.00035 0.00115 -0.00579 -0.00465 3.10417 - D92 2.16139 0.00005 0.00345 -0.01715 -0.01368 2.14771 - Item Value Threshold Converged? - Maximum Force 0.005676 0.000450 NO - RMS Force 0.001198 0.000300 NO - Maximum Displacement 0.184361 0.001800 NO - RMS Displacement 0.061943 0.001200 NO - Predicted change in Energy=-7.906096D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:09:35 2024, MaxMem= 13421772800 cpu: 6.3 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.217991 3.590114 -0.715168 - 2 1 0 -0.279718 3.647693 -0.996624 - 3 1 0 -1.487715 2.669611 -0.872099 - 4 8 0 -1.552450 0.248541 -0.805623 - 5 1 0 -0.577459 0.417652 -0.727761 - 6 1 0 -1.581543 -0.724711 -0.778902 - 7 8 0 1.154952 0.082194 -0.765805 - 8 1 0 1.689348 0.323882 0.006673 - 9 1 0 1.009571 -0.889845 -0.721357 - 10 8 0 1.180643 -3.944806 1.773608 - 11 1 0 1.802872 -3.538506 2.399183 - 12 1 0 0.676462 -4.589735 2.296661 - 13 8 0 -2.664733 -2.904466 -1.132063 - 14 1 0 -1.706552 -2.948175 -0.931039 - 15 1 0 -3.113914 -3.301339 -0.369218 - 16 8 0 0.112992 -2.509655 -0.541735 - 17 1 0 0.199664 -2.731359 0.408091 - 18 1 0 0.684993 -3.201553 -0.955274 - 19 8 0 1.526382 3.830158 -1.518291 - 20 1 0 2.129305 3.293363 -0.974269 - 21 1 0 1.654828 3.526176 -2.432820 - 22 8 0 -3.318318 1.235404 1.190915 - 23 1 0 -2.698324 0.893772 0.507148 - 24 1 0 -4.210724 1.036145 0.861982 - 25 8 0 -0.961649 6.836116 1.007983 - 26 1 0 -0.274488 6.725943 0.312605 - 27 1 0 -0.893896 7.768875 1.269928 - 28 8 0 -2.932403 4.087889 1.516689 - 29 1 0 -2.289402 4.179508 0.781717 - 30 1 0 -3.129579 3.126617 1.517293 - 31 8 0 1.207812 6.603438 -0.903628 - 32 1 0 1.366960 5.654264 -1.090224 - 33 1 0 2.038324 6.941330 -0.530354 - 34 8 0 1.812441 -4.671321 -0.903332 - 35 1 0 1.889415 -4.630175 0.071636 - 36 1 0 2.716435 -4.615060 -1.245725 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981270 0.000000 - 3 H 0.971959 1.559298 0.000000 - 4 O 3.359488 3.634634 2.422848 0.000000 - 5 H 3.236504 3.254859 2.433253 0.992607 0.000000 - 6 H 4.330583 4.567283 3.396897 0.974053 1.521773 - 7 O 4.235438 3.850239 3.699962 2.712800 1.765001 - 8 H 4.431924 3.991435 4.045790 3.342866 2.384659 - 9 H 5.003210 4.725176 4.350735 2.804813 2.056272 - 10 O 8.289903 8.212971 7.607261 5.630843 5.327177 - 11 H 8.345180 8.216456 7.750482 5.989215 5.576283 - 12 H 8.920202 8.922737 8.211139 6.164506 5.982756 - 13 O 6.666816 6.974054 5.702919 3.359344 3.944191 - 14 H 6.560070 6.748751 5.622356 3.202884 3.555976 - 15 H 7.155860 7.530960 6.208837 3.902597 4.515866 - 16 O 6.245702 6.186606 5.431041 3.232798 3.013380 - 17 H 6.575141 6.549453 5.801432 3.663715 3.436619 - 18 H 7.057318 6.916975 6.260842 4.114814 3.839816 - 19 O 2.869532 1.888763 3.293815 4.776514 4.086108 - 20 H 3.370399 2.435044 3.671831 4.780659 3.956899 - 21 H 3.347762 2.412446 3.611805 4.865932 4.189661 - 22 O 3.686352 4.453938 3.108711 2.842245 3.444176 - 23 H 3.309940 3.961701 2.553723 1.858149 2.499952 - 24 H 4.238704 5.072220 3.618014 3.235375 4.013781 - 25 O 3.683950 3.827469 4.601218 6.858160 6.660112 - 26 H 3.432191 3.345105 4.396507 6.696294 6.400679 - 27 H 4.637638 4.743270 5.562678 7.829242 7.624393 - 28 O 2.858002 3.680660 3.131284 4.694464 4.904483 - 29 H 1.932865 2.735718 2.378570 4.302935 4.400095 - 30 H 2.975379 3.835754 2.934921 4.020770 4.346501 - 31 O 3.873003 3.310259 4.768842 6.929168 6.440657 - 32 H 3.329167 2.597428 4.135807 6.150268 5.597700 - 33 H 4.676365 4.054475 5.549534 7.600188 7.031334 - 34 O 8.801718 8.578568 8.048683 5.961299 5.624953 - 35 H 8.823162 8.623771 8.098303 6.034723 5.674950 - 36 H 9.115157 8.792729 8.419080 6.486269 6.037070 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.853012 0.000000 - 8 H 3.523550 0.969904 0.000000 - 9 H 2.597009 0.983855 1.570113 0.000000 - 10 O 4.951161 4.760884 4.647853 3.948026 0.000000 - 11 H 5.428806 4.852465 4.544780 4.169233 0.971387 - 12 H 5.431030 5.606654 5.514854 4.786291 0.971450 - 13 O 2.459544 4.862538 5.538680 4.210450 4.930736 - 14 H 2.232166 4.171168 4.808096 3.414383 4.079741 - 15 H 3.025725 5.461574 6.029497 4.789826 4.842414 - 16 O 2.472595 2.802423 3.288553 1.860082 2.925808 - 17 H 2.933988 3.194791 3.422687 2.307114 2.073503 - 18 H 3.361999 3.322612 3.789823 2.346074 2.871392 - 19 O 5.563517 3.840759 3.827016 4.814626 8.450220 - 20 H 5.472977 3.362205 3.158105 4.337856 7.800120 - 21 H 5.592816 3.858734 4.025793 4.779822 8.586878 - 22 O 3.276983 5.016851 5.225899 5.186916 6.885838 - 23 H 2.349598 4.138455 4.452743 4.294066 6.329467 - 24 H 3.564506 5.687723 6.004142 5.785144 7.396471 - 25 O 7.793800 7.296697 7.102084 8.158847 11.018343 - 26 H 7.642776 6.880819 6.703479 7.792183 10.868157 - 27 H 8.764221 8.211398 7.981033 9.086354 11.906626 - 28 O 5.500516 6.161318 6.148860 6.732447 9.028142 - 29 H 5.194993 5.571928 5.594372 6.232238 8.889856 - 30 H 4.743590 5.730467 5.775755 6.186767 8.285453 - 31 O 7.842055 6.522914 6.363439 7.498120 10.882729 - 32 H 7.034338 5.585531 5.451614 6.564232 10.018902 - 33 H 8.481356 6.919792 6.648368 7.900766 11.160279 - 34 O 5.206760 4.800741 5.078908 3.870049 2.844820 - 35 H 5.293733 4.842227 4.958520 3.923395 1.966926 - 36 H 5.815957 4.973203 5.197745 4.131050 3.453154 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544148 0.000000 - 13 O 5.729852 5.075418 0.000000 - 14 H 4.873902 4.334919 0.980017 0.000000 - 15 H 5.647572 4.809763 0.970157 1.555968 0.000000 - 16 O 3.544464 3.563807 2.867075 1.911700 3.327078 - 17 H 2.680711 2.692136 3.256810 2.339644 3.450925 - 18 H 3.551841 3.535845 3.367518 2.405051 3.845141 - 19 O 8.349866 9.282824 7.941648 7.532763 8.585509 - 20 H 7.626347 8.657538 7.837141 7.326149 8.446746 - 21 H 8.560368 9.444216 7.855173 7.447915 8.579879 - 22 O 7.104697 7.149349 4.791860 4.960122 4.801857 - 23 H 6.594365 6.682843 4.136998 4.220491 4.305773 - 24 H 7.710626 7.589033 4.679179 5.035932 4.640325 - 25 O 10.826393 11.614395 10.117273 10.002351 10.454516 - 26 H 10.678396 11.527591 10.027219 9.858297 10.443831 - 27 H 11.679240 12.500218 11.082673 10.970863 11.408984 - 28 O 9.020173 9.430452 7.482016 7.549853 7.628255 - 29 H 8.884292 9.380353 7.347524 7.353714 7.613642 - 30 H 8.338504 8.639181 6.603721 6.702420 6.699088 - 31 O 10.682775 11.653811 10.268837 9.986369 10.819774 - 32 H 9.842408 10.811443 9.460875 9.136398 10.039965 - 33 H 10.884143 11.950403 10.927968 10.582388 11.466638 - 34 O 3.491414 3.396625 4.818629 3.918330 5.141119 - 35 H 2.572297 2.534488 5.016695 4.094564 5.195522 - 36 H 3.908827 4.087864 5.647656 4.737124 6.040455 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979200 0.000000 - 18 H 0.988393 1.521640 0.000000 - 19 O 6.568453 6.965962 7.104216 0.000000 - 20 H 6.158541 6.475469 6.653595 0.973461 0.000000 - 21 H 6.510355 7.024601 6.956009 0.972248 1.551355 - 22 O 5.366697 5.359498 6.349741 6.127289 6.212875 - 23 H 4.537287 4.642168 5.509736 5.529277 5.590942 - 24 H 5.765210 5.818215 6.725217 6.810771 6.975874 - 25 O 9.534145 9.656349 10.359565 4.648456 5.102394 - 26 H 9.283120 9.469662 10.054018 3.870515 4.383706 - 27 H 10.485425 10.592146 11.304632 5.398648 5.848622 - 28 O 7.552425 7.585577 8.504828 5.399842 5.697108 - 29 H 7.229656 7.354939 8.145196 4.469036 4.836704 - 30 H 6.820661 6.828621 7.791679 5.602474 5.821645 - 31 O 9.185753 9.480264 9.819055 2.858387 3.436676 - 32 H 8.277853 8.598035 8.883061 1.880430 2.483641 - 33 H 9.645110 9.890513 10.241588 3.304163 3.676004 - 34 O 2.773388 2.843296 1.853121 8.528491 7.971300 - 35 H 2.833461 2.563974 2.132167 8.616084 7.995868 - 36 H 3.421439 3.552122 2.491811 8.533008 7.934832 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.565919 0.000000 - 23 H 5.875619 0.984197 0.000000 - 24 H 7.173610 0.971745 1.559978 0.000000 - 25 O 5.444335 6.079089 6.211145 6.649621 0.000000 - 26 H 4.636608 6.338955 6.318785 6.940430 0.983809 - 27 H 6.181168 6.969240 7.148765 7.516477 0.971208 - 28 O 6.079214 2.896848 3.358028 3.372816 3.419854 - 29 H 5.130014 3.145451 3.322449 3.684922 2.978538 - 30 H 6.217202 1.928427 2.488367 2.443027 4.326627 - 31 O 3.465226 7.327261 7.060345 7.966973 2.900855 - 32 H 2.532625 6.832405 6.460683 7.499913 3.349876 - 33 H 3.928068 8.013363 7.751465 8.709788 3.373039 - 34 O 8.340452 8.099381 7.301145 8.483515 11.990405 - 35 H 8.535420 7.923275 7.193817 8.363224 11.852473 - 36 H 8.295536 8.751194 7.920821 9.184992 12.236704 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.545264 0.000000 - 28 O 3.933658 4.214981 0.000000 - 29 H 3.280895 3.881925 0.980831 0.000000 - 30 H 4.749523 5.158491 0.981286 1.534780 0.000000 - 31 O 1.921313 3.240334 5.415469 4.576716 6.063176 - 32 H 2.410556 3.892733 5.266313 4.364407 5.779880 - 33 H 2.471047 3.538893 6.086103 5.298906 6.741819 - 34 O 11.650382 12.915332 10.251527 9.899580 9.544151 - 35 H 11.562956 12.763979 10.066913 9.776361 9.351365 - 36 H 11.831837 13.142483 10.736928 10.320530 10.086808 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980346 0.000000 - 33 H 0.971214 1.555867 0.000000 - 34 O 11.290960 10.336880 11.620834 0.000000 - 35 H 11.296450 10.363038 11.588110 0.978866 0.000000 - 36 H 11.324649 10.358778 11.598350 0.968299 1.555516 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.67D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.653355 -0.346426 0.759160 - 2 1 0 2.618868 0.634117 0.743789 - 3 1 0 1.759575 -0.641159 1.002046 - 4 8 0 -0.643595 -0.949070 0.989584 - 5 1 0 -0.564752 -0.031563 0.619136 - 6 1 0 -1.609365 -1.075762 0.985502 - 7 8 0 -1.060565 1.592398 0.137317 - 8 1 0 -0.857413 1.889241 -0.763420 - 9 1 0 -2.014022 1.350132 0.151388 - 10 8 0 -5.031579 0.474675 -2.239184 - 11 1 0 -4.675061 0.914539 -3.028492 - 12 1 0 -5.618380 -0.221722 -2.577433 - 13 8 0 -3.684176 -2.201016 1.677108 - 14 1 0 -3.813679 -1.356488 1.197071 - 15 1 0 -4.025336 -2.894301 1.090447 - 16 8 0 -3.540287 0.293729 0.271524 - 17 1 0 -3.753962 0.068932 -0.657261 - 18 1 0 -4.288910 0.896432 0.502249 - 19 8 0 2.624114 2.522219 0.694098 - 20 1 0 2.042249 2.880137 0.000589 - 21 1 0 2.294991 2.891332 1.531177 - 22 8 0 0.534973 -3.134193 -0.394097 - 23 1 0 0.126285 -2.371734 0.075237 - 24 1 0 0.414436 -3.900476 0.191197 - 25 8 0 5.888396 -0.318983 -1.003010 - 26 1 0 5.703698 0.532359 -0.545863 - 27 1 0 6.814847 -0.246407 -1.285263 - 28 8 0 3.343972 -2.599399 -0.858041 - 29 1 0 3.363645 -1.759151 -0.352445 - 30 1 0 2.405358 -2.876589 -0.786691 - 31 8 0 5.424429 2.294046 0.168217 - 32 1 0 4.461715 2.412527 0.310423 - 33 1 0 5.689445 3.001201 -0.442483 - 34 8 0 -5.856225 1.813130 0.131786 - 35 1 0 -5.806923 1.596137 -0.821452 - 36 1 0 -5.889802 2.779390 0.184865 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5274959 0.1482158 0.1286113 - Leave Link 202 at Mon Mar 18 18:09:35 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 821.9988198477 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3427 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.13D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 222 - GePol: Fraction of low-weight points (<1% of avg) = 6.48% - GePol: Cavity surface area = 418.953 Ang**2 - GePol: Cavity volume = 370.141 Ang**3 - Leave Link 301 at Mon Mar 18 18:09:35 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.04D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:09:36 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:09:36 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999996 0.001141 -0.000492 0.002635 Ang= 0.33 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.437854202937 - Leave Link 401 at Mon Mar 18 18:09:37 2024, MaxMem= 13421772800 cpu: 24.1 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35232987. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 479. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2095 659. - Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 479. - Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1618 1561. - E= -917.237399125555 - DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.237399125555 IErMin= 1 ErrMin= 1.35D-03 - ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - GapD= 0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.07D-04 MaxDP=8.68D-03 OVMax= 1.32D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.07D-04 CP: 1.00D+00 - E= -917.239188565559 Delta-E= -0.001789440004 Rises=F Damp=F - DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.239188565559 IErMin= 2 ErrMin= 1.73D-04 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.14D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 - Coeff-Com: -0.365D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.365D-01 0.104D+01 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=3.68D-05 MaxDP=1.27D-03 DE=-1.79D-03 OVMax= 2.02D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.31D-05 CP: 1.00D+00 1.08D+00 - E= -917.239183950452 Delta-E= 0.000004615107 Rises=F Damp=F - DIIS: error= 2.71D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.239188565559 IErMin= 2 ErrMin= 1.73D-04 - ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 2.51D-05 - IDIUse=3 WtCom= 3.78D-01 WtEn= 6.22D-01 - Coeff-Com: -0.423D-01 0.627D+00 0.416D+00 - Coeff-En: 0.000D+00 0.544D+00 0.456D+00 - Coeff: -0.160D-01 0.575D+00 0.441D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.69D-05 MaxDP=9.03D-04 DE= 4.62D-06 OVMax= 9.79D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.20D-05 CP: 1.00D+00 1.09D+00 6.44D-01 - E= -917.239217523212 Delta-E= -0.000033572760 Rises=F Damp=F - DIIS: error= 4.56D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.239217523212 IErMin= 4 ErrMin= 4.56D-05 - ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 2.51D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-01 0.922D-01 0.172D+00 0.746D+00 - Coeff: -0.101D-01 0.922D-01 0.172D+00 0.746D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=3.22D-06 MaxDP=1.46D-04 DE=-3.36D-05 OVMax= 1.72D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.68D-06 CP: 1.00D+00 1.09D+00 7.20D-01 9.39D-01 - E= -917.239218414382 Delta-E= -0.000000891171 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.239218414382 IErMin= 5 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 1.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.245D-02 0.916D-02 0.593D-01 0.361D+00 0.573D+00 - Coeff: -0.245D-02 0.916D-02 0.593D-01 0.361D+00 0.573D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=7.91D-07 MaxDP=4.40D-05 DE=-8.91D-07 OVMax= 4.24D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.94D-07 CP: 1.00D+00 1.09D+00 7.25D-01 9.62D-01 7.59D-01 - E= -917.239218454400 Delta-E= -0.000000040018 Rises=F Damp=F - DIIS: error= 3.61D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.239218454400 IErMin= 6 ErrMin= 3.61D-06 - ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 6.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.481D-03-0.107D-01 0.883D-03 0.561D-01 0.312D+00 0.641D+00 - Coeff: 0.481D-03-0.107D-01 0.883D-03 0.561D-01 0.312D+00 0.641D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.64D-07 MaxDP=1.14D-05 DE=-4.00D-08 OVMax= 1.21D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 8.70D-08 CP: 1.00D+00 1.09D+00 7.28D-01 9.70D-01 8.14D-01 - CP: 6.79D-01 - E= -917.239218462024 Delta-E= -0.000000007624 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.239218462024 IErMin= 7 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 1.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.154D-03-0.307D-02-0.223D-03 0.126D-01 0.818D-01 0.178D+00 - Coeff-Com: 0.731D+00 - Coeff: 0.154D-03-0.307D-02-0.223D-03 0.126D-01 0.818D-01 0.178D+00 - Coeff: 0.731D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.41D-08 MaxDP=1.24D-06 DE=-7.62D-09 OVMax= 1.31D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.22D-08 CP: 1.00D+00 1.09D+00 7.28D-01 9.70D-01 8.16D-01 - CP: 6.88D-01 9.74D-01 - E= -917.239218462033 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.239218462033 IErMin= 8 ErrMin= 1.61D-07 - ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 3.43D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.400D-04-0.662D-03-0.247D-03 0.119D-02 0.140D-01 0.346D-01 - Coeff-Com: 0.440D+00 0.511D+00 - Coeff: 0.400D-04-0.662D-03-0.247D-03 0.119D-02 0.140D-01 0.346D-01 - Coeff: 0.440D+00 0.511D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.09D-08 MaxDP=5.65D-07 DE=-8.30D-12 OVMax= 5.95D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.43D-09 CP: 1.00D+00 1.09D+00 7.28D-01 9.70D-01 8.17D-01 - CP: 6.90D-01 1.02D+00 6.60D-01 - E= -917.239218462056 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 2.00D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.239218462056 IErMin= 9 ErrMin= 2.00D-08 - ErrMax= 2.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 2.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.350D-05 0.108D-03-0.611D-04-0.975D-03-0.418D-02-0.778D-02 - Coeff-Com: 0.632D-01 0.158D+00 0.791D+00 - Coeff: -0.350D-05 0.108D-03-0.611D-04-0.975D-03-0.418D-02-0.778D-02 - Coeff: 0.632D-01 0.158D+00 0.791D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.15D-09 MaxDP=7.24D-08 DE=-2.31D-11 OVMax= 1.08D-07 - - Error on total polarization charges = 0.01847 - SCF Done: E(RB3LYP) = -917.239218462 A.U. after 9 cycles - NFock= 9 Conv=0.21D-08 -V/T= 2.0094 - KE= 9.086604741456D+02 PE=-3.807812176484D+03 EE= 1.159913664029D+03 - Leave Link 502 at Mon Mar 18 18:09:52 2024, MaxMem= 13421772800 cpu: 370.9 elap: 14.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 283 - Leave Link 701 at Mon Mar 18 18:09:53 2024, MaxMem= 13421772800 cpu: 38.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:09:53 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:09:55 2024, MaxMem= 13421772800 cpu: 58.5 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.41008444D+00 5.55882412D+00-2.70446658D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000378191 -0.001157451 -0.001505931 - 2 1 -0.001446958 -0.000897861 0.000616358 - 3 1 0.000334338 0.000290328 -0.001300578 - 4 8 0.005415317 0.002178105 0.003599438 - 5 1 -0.004282248 0.000487086 -0.000569586 - 6 1 -0.007027469 -0.000232799 -0.002300956 - 7 8 0.003082983 0.002628102 -0.001971789 - 8 1 -0.000291369 -0.001325658 0.000549799 - 9 1 -0.000131380 -0.001486978 0.002054197 - 10 8 0.000129726 0.000323523 -0.000865178 - 11 1 -0.000034687 0.000058189 0.000158318 - 12 1 -0.000311184 -0.000049051 0.000137423 - 13 8 0.000320836 0.001360689 0.000203403 - 14 1 0.001045269 -0.000544296 0.000176677 - 15 1 0.000515504 0.000229552 -0.000334463 - 16 8 0.001627671 -0.002029841 0.001425146 - 17 1 0.000375054 0.000208069 0.000309584 - 18 1 -0.000563239 0.000051271 -0.000908748 - 19 8 0.000440298 -0.001055226 0.001673839 - 20 1 -0.001302046 0.000883736 -0.001589563 - 21 1 0.000213459 0.000704084 0.000550598 - 22 8 -0.001992831 0.000087998 0.001541837 - 23 1 0.000537287 -0.001619486 -0.001693642 - 24 1 0.002033542 0.000313108 -0.000124531 - 25 8 0.002941262 0.002093484 -0.002112244 - 26 1 0.000146314 0.000774318 0.001393118 - 27 1 -0.000653710 -0.001407814 -0.000305703 - 28 8 -0.000088386 -0.002936104 -0.000781167 - 29 1 -0.000867659 0.001116029 0.002773955 - 30 1 0.000295917 0.000908668 -0.000839923 - 31 8 -0.000893616 0.000210343 0.001430371 - 32 1 0.001403164 0.000411005 -0.001363568 - 33 1 -0.001095502 -0.000705012 -0.000275232 - 34 8 -0.001347273 0.000499207 0.000621397 - 35 1 -0.000400495 -0.000467606 0.000941183 - 36 1 0.001493922 0.000098286 -0.001313841 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007027469 RMS 0.001549651 - Leave Link 716 at Mon Mar 18 18:09:55 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003483430 RMS 0.000897692 - Search for a local minimum. - Step number 37 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .89769D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 36 37 - DE= -1.04D-03 DEPred=-7.91D-04 R= 1.31D+00 - TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D+00 9.3059D-01 - Trust test= 1.31D+00 RLast= 3.10D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 - ITU= 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00012 0.00034 0.00061 0.00281 0.00316 - Eigenvalues --- 0.00362 0.00442 0.00533 0.00576 0.00616 - Eigenvalues --- 0.00627 0.00652 0.00702 0.00819 0.00867 - Eigenvalues --- 0.00915 0.01055 0.01074 0.01208 0.01319 - Eigenvalues --- 0.01407 0.01421 0.01566 0.01591 0.01932 - Eigenvalues --- 0.02051 0.02126 0.02662 0.02831 0.02876 - Eigenvalues --- 0.03705 0.03859 0.03921 0.04294 0.04470 - Eigenvalues --- 0.04641 0.05045 0.05233 0.05488 0.05872 - Eigenvalues --- 0.06157 0.06312 0.06388 0.06586 0.07203 - Eigenvalues --- 0.07270 0.08517 0.08630 0.08740 0.09116 - Eigenvalues --- 0.09567 0.10070 0.10482 0.11520 0.12249 - Eigenvalues --- 0.12533 0.12983 0.13771 0.13964 0.14401 - Eigenvalues --- 0.14441 0.15159 0.15628 0.15984 0.16005 - Eigenvalues --- 0.16040 0.16193 0.16393 0.16473 0.16890 - Eigenvalues --- 0.17730 0.18133 0.18689 0.20043 0.21916 - Eigenvalues --- 0.24823 0.38930 0.40973 0.41281 0.43179 - Eigenvalues --- 0.44464 0.49112 0.49502 0.50504 0.51355 - Eigenvalues --- 0.51706 0.52952 0.53040 0.53307 0.53320 - Eigenvalues --- 0.53369 0.53396 0.53505 0.53627 0.53888 - Eigenvalues --- 0.54260 0.54409 0.56112 0.60904 0.61185 - Eigenvalues --- 0.65930 1.64289 - RFO step: Lambda=-1.55222986D-03 EMin= 1.24911645D-04 - Quartic linear search produced a step of 0.64794. - Iteration 1 RMS(Cart)= 0.01042533 RMS(Int)= 0.03264346 - Iteration 2 RMS(Cart)= 0.00078281 RMS(Int)= 0.03237207 - Iteration 3 RMS(Cart)= 0.00076510 RMS(Int)= 0.03210689 - Iteration 4 RMS(Cart)= 0.00074806 RMS(Int)= 0.03184768 - Iteration 5 RMS(Cart)= 0.00073166 RMS(Int)= 0.03159421 - Iteration 6 RMS(Cart)= 0.00071585 RMS(Int)= 0.03134628 - Iteration 7 RMS(Cart)= 0.00070061 RMS(Int)= 0.03110369 - Iteration 8 RMS(Cart)= 0.00068592 RMS(Int)= 0.03086624 - Iteration 9 RMS(Cart)= 0.00067174 RMS(Int)= 0.03063375 - Iteration 10 RMS(Cart)= 0.00065804 RMS(Int)= 0.03040605 - Iteration 11 RMS(Cart)= 0.00064481 RMS(Int)= 0.03018298 - Iteration 12 RMS(Cart)= 0.00063202 RMS(Int)= 0.02996438 - Iteration 13 RMS(Cart)= 0.00061966 RMS(Int)= 0.02975010 - Iteration 14 RMS(Cart)= 0.00060770 RMS(Int)= 0.02954000 - Iteration 15 RMS(Cart)= 0.00059613 RMS(Int)= 0.02933394 - Iteration 16 RMS(Cart)= 0.00058492 RMS(Int)= 0.02913179 - Iteration 17 RMS(Cart)= 0.00057407 RMS(Int)= 0.02893344 - Iteration 18 RMS(Cart)= 0.00056355 RMS(Int)= 0.02873876 - Iteration 19 RMS(Cart)= 0.00055334 RMS(Int)= 0.02854764 - Iteration 20 RMS(Cart)= 0.00054345 RMS(Int)= 0.02835997 - Iteration 21 RMS(Cart)= 0.00053385 RMS(Int)= 0.02817565 - Iteration 22 RMS(Cart)= 0.00052453 RMS(Int)= 0.02799458 - Iteration 23 RMS(Cart)= 0.00051548 RMS(Int)= 0.02781667 - Iteration 24 RMS(Cart)= 0.00050669 RMS(Int)= 0.02764181 - Iteration 25 RMS(Cart)= 0.00049816 RMS(Int)= 0.02746994 - Iteration 26 RMS(Cart)= 0.00048986 RMS(Int)= 0.02730095 - Iteration 27 RMS(Cart)= 0.00048179 RMS(Int)= 0.02713478 - Iteration 28 RMS(Cart)= 0.00047394 RMS(Int)= 0.02697134 - Iteration 29 RMS(Cart)= 0.00046630 RMS(Int)= 0.02681056 - Iteration 30 RMS(Cart)= 0.00045887 RMS(Int)= 0.02665236 - Iteration 31 RMS(Cart)= 0.00045164 RMS(Int)= 0.02649669 - Iteration 32 RMS(Cart)= 0.00044459 RMS(Int)= 0.02634347 - Iteration 33 RMS(Cart)= 0.00043773 RMS(Int)= 0.02619263 - Iteration 34 RMS(Cart)= 0.00043104 RMS(Int)= 0.02604412 - Iteration 35 RMS(Cart)= 0.00042452 RMS(Int)= 0.02589788 - Iteration 36 RMS(Cart)= 0.00041816 RMS(Int)= 0.02575385 - Iteration 37 RMS(Cart)= 0.00041196 RMS(Int)= 0.02561198 - Iteration 38 RMS(Cart)= 0.00040592 RMS(Int)= 0.02547220 - Iteration 39 RMS(Cart)= 0.00040002 RMS(Int)= 0.02533448 - Iteration 40 RMS(Cart)= 0.00039426 RMS(Int)= 0.02519876 - Iteration 41 RMS(Cart)= 0.00038864 RMS(Int)= 0.02506499 - Iteration 42 RMS(Cart)= 0.00038316 RMS(Int)= 0.02493312 - Iteration 43 RMS(Cart)= 0.00037780 RMS(Int)= 0.02480312 - Iteration 44 RMS(Cart)= 0.00037256 RMS(Int)= 0.02467493 - Iteration 45 RMS(Cart)= 0.00036745 RMS(Int)= 0.02454852 - Iteration 46 RMS(Cart)= 0.00036245 RMS(Int)= 0.02442384 - Iteration 47 RMS(Cart)= 0.00035756 RMS(Int)= 0.02430086 - Iteration 48 RMS(Cart)= 0.00035279 RMS(Int)= 0.02417954 - Iteration 49 RMS(Cart)= 0.00034811 RMS(Int)= 0.02405984 - Iteration 50 RMS(Cart)= 0.00034354 RMS(Int)= 0.02394173 - Iteration 51 RMS(Cart)= 0.00033907 RMS(Int)= 0.02382516 - Iteration 52 RMS(Cart)= 0.00033469 RMS(Int)= 0.02371012 - Iteration 53 RMS(Cart)= 0.00033041 RMS(Int)= 0.02359656 - Iteration 54 RMS(Cart)= 0.00032622 RMS(Int)= 0.02348445 - Iteration 55 RMS(Cart)= 0.00032211 RMS(Int)= 0.02337377 - Iteration 56 RMS(Cart)= 0.00031809 RMS(Int)= 0.02326448 - Iteration 57 RMS(Cart)= 0.00031414 RMS(Int)= 0.02315656 - Iteration 58 RMS(Cart)= 0.00031028 RMS(Int)= 0.02304998 - Iteration 59 RMS(Cart)= 0.00030650 RMS(Int)= 0.02294470 - Iteration 60 RMS(Cart)= 0.00030278 RMS(Int)= 0.02284072 - Iteration 61 RMS(Cart)= 0.00029915 RMS(Int)= 0.02273799 - Iteration 62 RMS(Cart)= 0.00029558 RMS(Int)= 0.02263650 - Iteration 63 RMS(Cart)= 0.00029207 RMS(Int)= 0.02253622 - Iteration 64 RMS(Cart)= 0.00028863 RMS(Int)= 0.02243713 - Iteration 65 RMS(Cart)= 0.00028525 RMS(Int)= 0.02233921 - Iteration 66 RMS(Cart)= 0.00028192 RMS(Int)= 0.02224244 - Iteration 67 RMS(Cart)= 0.00027864 RMS(Int)= 0.02214681 - Iteration 68 RMS(Cart)= 0.00027539 RMS(Int)= 0.02205228 - Iteration 69 RMS(Cart)= 0.00027211 RMS(Int)= 0.02195878 - Iteration 70 RMS(Cart)= 0.00026799 RMS(Int)= 0.22083735 - Iteration 71 RMS(Cart)= 0.00033850 RMS(Int)= 0.22079576 - Iteration 72 RMS(Cart)= 0.00033427 RMS(Int)= 0.22073784 - Iteration 73 RMS(Cart)= 0.00032981 RMS(Int)= 0.22067297 - Iteration 74 RMS(Cart)= 0.00032563 RMS(Int)= 0.22060451 - Iteration 75 RMS(Cart)= 0.00032157 RMS(Int)= 0.22053399 - Iteration 76 RMS(Cart)= 0.00031760 RMS(Int)= 0.22046223 - Iteration 77 RMS(Cart)= 0.00031372 RMS(Int)= 0.22038973 - Iteration 78 RMS(Cart)= 0.00030991 RMS(Int)= 0.22031682 - Iteration 79 RMS(Cart)= 0.00030619 RMS(Int)= 0.22024371 - Iteration 80 RMS(Cart)= 0.00030254 RMS(Int)= 0.22017056 - Iteration 81 RMS(Cart)= 0.00029896 RMS(Int)= 0.22009746 - Iteration 82 RMS(Cart)= 0.00029546 RMS(Int)= 0.22002452 - Iteration 83 RMS(Cart)= 0.00029203 RMS(Int)= 0.21995177 - Iteration 84 RMS(Cart)= 0.00028867 RMS(Int)= 0.21987929 - Iteration 85 RMS(Cart)= 0.00028537 RMS(Int)= 0.21980708 - Iteration 86 RMS(Cart)= 0.00028213 RMS(Int)= 0.21973520 - Iteration 87 RMS(Cart)= 0.00027897 RMS(Int)= 0.21966364 - Iteration 88 RMS(Cart)= 0.00027586 RMS(Int)= 0.21959245 - Iteration 89 RMS(Cart)= 0.00027281 RMS(Int)= 0.21952161 - Iteration 90 RMS(Cart)= 0.00026982 RMS(Int)= 0.21945115 - Iteration 91 RMS(Cart)= 0.00026688 RMS(Int)= 0.21938108 - Iteration 92 RMS(Cart)= 0.00026400 RMS(Int)= 0.21931139 - Iteration 93 RMS(Cart)= 0.00026117 RMS(Int)= 0.21924209 - Iteration 94 RMS(Cart)= 0.00025840 RMS(Int)= 0.21917318 - New curvilinear step failed, DQL= 5.40D+00 SP=-3.56D-02. - ITry= 1 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00971359 RMS(Int)= 0.03048992 - Iteration 2 RMS(Cart)= 0.00067117 RMS(Int)= 0.03025662 - Iteration 3 RMS(Cart)= 0.00065742 RMS(Int)= 0.03002815 - Iteration 4 RMS(Cart)= 0.00064414 RMS(Int)= 0.02980434 - Iteration 5 RMS(Cart)= 0.00063131 RMS(Int)= 0.02958504 - Iteration 6 RMS(Cart)= 0.00061890 RMS(Int)= 0.02937010 - Iteration 7 RMS(Cart)= 0.00060690 RMS(Int)= 0.02915937 - Iteration 8 RMS(Cart)= 0.00059528 RMS(Int)= 0.02895272 - Iteration 9 RMS(Cart)= 0.00058403 RMS(Int)= 0.02875001 - Iteration 10 RMS(Cart)= 0.00057314 RMS(Int)= 0.02855112 - Iteration 11 RMS(Cart)= 0.00056259 RMS(Int)= 0.02835594 - Iteration 12 RMS(Cart)= 0.00055235 RMS(Int)= 0.02816433 - Iteration 13 RMS(Cart)= 0.00054243 RMS(Int)= 0.02797621 - Iteration 14 RMS(Cart)= 0.00053281 RMS(Int)= 0.02779146 - Iteration 15 RMS(Cart)= 0.00052347 RMS(Int)= 0.02760998 - Iteration 16 RMS(Cart)= 0.00051440 RMS(Int)= 0.02743167 - Iteration 17 RMS(Cart)= 0.00050559 RMS(Int)= 0.02725645 - Iteration 18 RMS(Cart)= 0.00049703 RMS(Int)= 0.02708423 - Iteration 19 RMS(Cart)= 0.00048871 RMS(Int)= 0.02691491 - Iteration 20 RMS(Cart)= 0.00048063 RMS(Int)= 0.02674843 - Iteration 21 RMS(Cart)= 0.00047276 RMS(Int)= 0.02658469 - Iteration 22 RMS(Cart)= 0.00046511 RMS(Int)= 0.02642364 - Iteration 23 RMS(Cart)= 0.00045767 RMS(Int)= 0.02626518 - Iteration 24 RMS(Cart)= 0.00045042 RMS(Int)= 0.02610926 - Iteration 25 RMS(Cart)= 0.00044336 RMS(Int)= 0.02595580 - Iteration 26 RMS(Cart)= 0.00043649 RMS(Int)= 0.02580475 - Iteration 27 RMS(Cart)= 0.00042979 RMS(Int)= 0.02565604 - Iteration 28 RMS(Cart)= 0.00042327 RMS(Int)= 0.02550960 - Iteration 29 RMS(Cart)= 0.00041690 RMS(Int)= 0.02536539 - Iteration 30 RMS(Cart)= 0.00041070 RMS(Int)= 0.02522334 - Iteration 31 RMS(Cart)= 0.00040465 RMS(Int)= 0.02508341 - Iteration 32 RMS(Cart)= 0.00039875 RMS(Int)= 0.02494554 - Iteration 33 RMS(Cart)= 0.00039299 RMS(Int)= 0.02480968 - Iteration 34 RMS(Cart)= 0.00038737 RMS(Int)= 0.02467577 - Iteration 35 RMS(Cart)= 0.00038188 RMS(Int)= 0.02454379 - Iteration 36 RMS(Cart)= 0.00037652 RMS(Int)= 0.02441367 - Iteration 37 RMS(Cart)= 0.00037128 RMS(Int)= 0.02428538 - Iteration 38 RMS(Cart)= 0.00036616 RMS(Int)= 0.02415888 - Iteration 39 RMS(Cart)= 0.00036117 RMS(Int)= 0.02403411 - Iteration 40 RMS(Cart)= 0.00035628 RMS(Int)= 0.02391105 - Iteration 41 RMS(Cart)= 0.00035150 RMS(Int)= 0.02378966 - Iteration 42 RMS(Cart)= 0.00034683 RMS(Int)= 0.02366989 - Iteration 43 RMS(Cart)= 0.00034227 RMS(Int)= 0.02355171 - Iteration 44 RMS(Cart)= 0.00033780 RMS(Int)= 0.02343509 - Iteration 45 RMS(Cart)= 0.00033343 RMS(Int)= 0.02332000 - Iteration 46 RMS(Cart)= 0.00032915 RMS(Int)= 0.02320639 - Iteration 47 RMS(Cart)= 0.00032496 RMS(Int)= 0.02309424 - Iteration 48 RMS(Cart)= 0.00032086 RMS(Int)= 0.02298352 - Iteration 49 RMS(Cart)= 0.00031685 RMS(Int)= 0.02287420 - Iteration 50 RMS(Cart)= 0.00031291 RMS(Int)= 0.02276624 - Iteration 51 RMS(Cart)= 0.00030906 RMS(Int)= 0.02265962 - Iteration 52 RMS(Cart)= 0.00030529 RMS(Int)= 0.02255432 - Iteration 53 RMS(Cart)= 0.00030159 RMS(Int)= 0.02245031 - Iteration 54 RMS(Cart)= 0.00029797 RMS(Int)= 0.02234755 - Iteration 55 RMS(Cart)= 0.00029442 RMS(Int)= 0.02224603 - Iteration 56 RMS(Cart)= 0.00029094 RMS(Int)= 0.02214572 - Iteration 57 RMS(Cart)= 0.00028752 RMS(Int)= 0.02204660 - Iteration 58 RMS(Cart)= 0.00028417 RMS(Int)= 0.02194864 - Iteration 59 RMS(Cart)= 0.00028089 RMS(Int)= 0.02185182 - Iteration 60 RMS(Cart)= 0.00027767 RMS(Int)= 0.02175612 - Iteration 61 RMS(Cart)= 0.00027451 RMS(Int)= 0.02166152 - Iteration 62 RMS(Cart)= 0.00027141 RMS(Int)= 0.02156800 - Iteration 63 RMS(Cart)= 0.00026836 RMS(Int)= 0.02147554 - Iteration 64 RMS(Cart)= 0.00026538 RMS(Int)= 0.02138411 - Iteration 65 RMS(Cart)= 0.00026244 RMS(Int)= 0.02129371 - Iteration 66 RMS(Cart)= 0.00025956 RMS(Int)= 0.02120430 - Iteration 67 RMS(Cart)= 0.00025673 RMS(Int)= 0.02111587 - Iteration 68 RMS(Cart)= 0.00025396 RMS(Int)= 0.02102841 - Iteration 69 RMS(Cart)= 0.00025123 RMS(Int)= 0.02094190 - Iteration 70 RMS(Cart)= 0.00024855 RMS(Int)= 0.02085632 - Iteration 71 RMS(Cart)= 0.00024591 RMS(Int)= 0.02077165 - Iteration 72 RMS(Cart)= 0.00024333 RMS(Int)= 0.02068788 - Iteration 73 RMS(Cart)= 0.00024078 RMS(Int)= 0.02060500 - Iteration 74 RMS(Cart)= 0.00023828 RMS(Int)= 0.02052298 - Iteration 75 RMS(Cart)= 0.00023582 RMS(Int)= 0.02044181 - Iteration 76 RMS(Cart)= 0.00023340 RMS(Int)= 0.02036148 - Iteration 77 RMS(Cart)= 0.00023103 RMS(Int)= 0.02028198 - Iteration 78 RMS(Cart)= 0.00022869 RMS(Int)= 0.02020329 - Iteration 79 RMS(Cart)= 0.00022639 RMS(Int)= 0.02012540 - Iteration 80 RMS(Cart)= 0.00022412 RMS(Int)= 0.02004829 - Iteration 81 RMS(Cart)= 0.00022190 RMS(Int)= 0.01997195 - Iteration 82 RMS(Cart)= 0.00021970 RMS(Int)= 0.01989637 - Iteration 83 RMS(Cart)= 0.00021755 RMS(Int)= 0.01982154 - Iteration 84 RMS(Cart)= 0.00021542 RMS(Int)= 0.01974745 - Iteration 85 RMS(Cart)= 0.00021333 RMS(Int)= 0.01967408 - Iteration 86 RMS(Cart)= 0.00021126 RMS(Int)= 0.01960143 - Iteration 87 RMS(Cart)= 0.00020923 RMS(Int)= 0.01952948 - New curvilinear step failed, DQL= 6.25D+00 SP=-3.30D-02. - ITry= 2 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00900876 RMS(Int)= 0.02835075 - Iteration 2 RMS(Cart)= 0.00057401 RMS(Int)= 0.02815067 - Iteration 3 RMS(Cart)= 0.00056335 RMS(Int)= 0.02795435 - Iteration 4 RMS(Cart)= 0.00055302 RMS(Int)= 0.02776166 - Iteration 5 RMS(Cart)= 0.00054301 RMS(Int)= 0.02757250 - Iteration 6 RMS(Cart)= 0.00053329 RMS(Int)= 0.02738676 - Iteration 7 RMS(Cart)= 0.00052386 RMS(Int)= 0.02720434 - Iteration 8 RMS(Cart)= 0.00051471 RMS(Int)= 0.02702513 - Iteration 9 RMS(Cart)= 0.00050583 RMS(Int)= 0.02684905 - Iteration 10 RMS(Cart)= 0.00049720 RMS(Int)= 0.02667600 - Iteration 11 RMS(Cart)= 0.00048881 RMS(Int)= 0.02650590 - Iteration 12 RMS(Cart)= 0.00048066 RMS(Int)= 0.02633867 - Iteration 13 RMS(Cart)= 0.00047274 RMS(Int)= 0.02617422 - Iteration 14 RMS(Cart)= 0.00046503 RMS(Int)= 0.02601248 - Iteration 15 RMS(Cart)= 0.00045753 RMS(Int)= 0.02585337 - Iteration 16 RMS(Cart)= 0.00045023 RMS(Int)= 0.02569683 - Iteration 17 RMS(Cart)= 0.00044312 RMS(Int)= 0.02554278 - Iteration 18 RMS(Cart)= 0.00043620 RMS(Int)= 0.02539117 - Iteration 19 RMS(Cart)= 0.00042946 RMS(Int)= 0.02524191 - Iteration 20 RMS(Cart)= 0.00042289 RMS(Int)= 0.02509497 - Iteration 21 RMS(Cart)= 0.00041648 RMS(Int)= 0.02495027 - Iteration 22 RMS(Cart)= 0.00041024 RMS(Int)= 0.02480776 - Iteration 23 RMS(Cart)= 0.00040415 RMS(Int)= 0.02466738 - Iteration 24 RMS(Cart)= 0.00039822 RMS(Int)= 0.02452909 - Iteration 25 RMS(Cart)= 0.00039242 RMS(Int)= 0.02439282 - Iteration 26 RMS(Cart)= 0.00038677 RMS(Int)= 0.02425854 - Iteration 27 RMS(Cart)= 0.00038125 RMS(Int)= 0.02412619 - Iteration 28 RMS(Cart)= 0.00037586 RMS(Int)= 0.02399574 - Iteration 29 RMS(Cart)= 0.00037060 RMS(Int)= 0.02386712 - Iteration 30 RMS(Cart)= 0.00036545 RMS(Int)= 0.02374031 - Iteration 31 RMS(Cart)= 0.00036043 RMS(Int)= 0.02361525 - Iteration 32 RMS(Cart)= 0.00035552 RMS(Int)= 0.02349191 - Iteration 33 RMS(Cart)= 0.00035072 RMS(Int)= 0.02337026 - Iteration 34 RMS(Cart)= 0.00034603 RMS(Int)= 0.02325024 - Iteration 35 RMS(Cart)= 0.00034144 RMS(Int)= 0.02313184 - Iteration 36 RMS(Cart)= 0.00033696 RMS(Int)= 0.02301500 - Iteration 37 RMS(Cart)= 0.00033256 RMS(Int)= 0.02289970 - Iteration 38 RMS(Cart)= 0.00032827 RMS(Int)= 0.02278590 - Iteration 39 RMS(Cart)= 0.00032406 RMS(Int)= 0.02267357 - Iteration 40 RMS(Cart)= 0.00031995 RMS(Int)= 0.02256268 - Iteration 41 RMS(Cart)= 0.00031592 RMS(Int)= 0.02245320 - Iteration 42 RMS(Cart)= 0.00031197 RMS(Int)= 0.02234510 - Iteration 43 RMS(Cart)= 0.00030811 RMS(Int)= 0.02223835 - Iteration 44 RMS(Cart)= 0.00030432 RMS(Int)= 0.02213292 - Iteration 45 RMS(Cart)= 0.00030062 RMS(Int)= 0.02202879 - Iteration 46 RMS(Cart)= 0.00029698 RMS(Int)= 0.02192592 - Iteration 47 RMS(Cart)= 0.00029342 RMS(Int)= 0.02182431 - Iteration 48 RMS(Cart)= 0.00028993 RMS(Int)= 0.02172391 - Iteration 49 RMS(Cart)= 0.00028651 RMS(Int)= 0.02162471 - Iteration 50 RMS(Cart)= 0.00028315 RMS(Int)= 0.02152668 - Iteration 51 RMS(Cart)= 0.00027986 RMS(Int)= 0.02142979 - Iteration 52 RMS(Cart)= 0.00027663 RMS(Int)= 0.02133404 - Iteration 53 RMS(Cart)= 0.00027346 RMS(Int)= 0.02123939 - Iteration 54 RMS(Cart)= 0.00027035 RMS(Int)= 0.02114583 - Iteration 55 RMS(Cart)= 0.00026730 RMS(Int)= 0.02105333 - Iteration 56 RMS(Cart)= 0.00026431 RMS(Int)= 0.02096187 - Iteration 57 RMS(Cart)= 0.00026137 RMS(Int)= 0.02087144 - Iteration 58 RMS(Cart)= 0.00025849 RMS(Int)= 0.02078202 - Iteration 59 RMS(Cart)= 0.00025566 RMS(Int)= 0.02069358 - Iteration 60 RMS(Cart)= 0.00025288 RMS(Int)= 0.02060612 - Iteration 61 RMS(Cart)= 0.00025014 RMS(Int)= 0.02051960 - Iteration 62 RMS(Cart)= 0.00024746 RMS(Int)= 0.02043403 - Iteration 63 RMS(Cart)= 0.00024483 RMS(Int)= 0.02034937 - Iteration 64 RMS(Cart)= 0.00024224 RMS(Int)= 0.02026561 - Iteration 65 RMS(Cart)= 0.00023969 RMS(Int)= 0.02018274 - Iteration 66 RMS(Cart)= 0.00023719 RMS(Int)= 0.02010074 - Iteration 67 RMS(Cart)= 0.00023473 RMS(Int)= 0.02001960 - Iteration 68 RMS(Cart)= 0.00023232 RMS(Int)= 0.01993930 - Iteration 69 RMS(Cart)= 0.00022994 RMS(Int)= 0.01985983 - Iteration 70 RMS(Cart)= 0.00022760 RMS(Int)= 0.01978118 - Iteration 71 RMS(Cart)= 0.00022531 RMS(Int)= 0.01970332 - Iteration 72 RMS(Cart)= 0.00022305 RMS(Int)= 0.01962625 - Iteration 73 RMS(Cart)= 0.00022083 RMS(Int)= 0.01954995 - Iteration 74 RMS(Cart)= 0.00021864 RMS(Int)= 0.01947442 - Iteration 75 RMS(Cart)= 0.00021649 RMS(Int)= 0.01939963 - Iteration 76 RMS(Cart)= 0.00021437 RMS(Int)= 0.01932558 - Iteration 77 RMS(Cart)= 0.00021229 RMS(Int)= 0.01925225 - New curvilinear step failed, DQL= 6.25D+00 SP=-3.01D-02. - ITry= 3 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00831263 RMS(Int)= 0.02622948 - Iteration 2 RMS(Cart)= 0.00048974 RMS(Int)= 0.02605829 - Iteration 3 RMS(Cart)= 0.00048148 RMS(Int)= 0.02589002 - Iteration 4 RMS(Cart)= 0.00047346 RMS(Int)= 0.02572458 - Iteration 5 RMS(Cart)= 0.00046566 RMS(Int)= 0.02556190 - Iteration 6 RMS(Cart)= 0.00045807 RMS(Int)= 0.02540189 - Iteration 7 RMS(Cart)= 0.00045068 RMS(Int)= 0.02524449 - Iteration 8 RMS(Cart)= 0.00044349 RMS(Int)= 0.02508963 - Iteration 9 RMS(Cart)= 0.00043649 RMS(Int)= 0.02493723 - Iteration 10 RMS(Cart)= 0.00042968 RMS(Int)= 0.02478723 - Iteration 11 RMS(Cart)= 0.00042304 RMS(Int)= 0.02463958 - Iteration 12 RMS(Cart)= 0.00041657 RMS(Int)= 0.02449420 - Iteration 13 RMS(Cart)= 0.00041026 RMS(Int)= 0.02435105 - Iteration 14 RMS(Cart)= 0.00040411 RMS(Int)= 0.02421006 - Iteration 15 RMS(Cart)= 0.00039812 RMS(Int)= 0.02407119 - Iteration 16 RMS(Cart)= 0.00039227 RMS(Int)= 0.02393437 - Iteration 17 RMS(Cart)= 0.00038656 RMS(Int)= 0.02379957 - Iteration 18 RMS(Cart)= 0.00038099 RMS(Int)= 0.02366672 - Iteration 19 RMS(Cart)= 0.00037555 RMS(Int)= 0.02353579 - Iteration 20 RMS(Cart)= 0.00037024 RMS(Int)= 0.02340673 - Iteration 21 RMS(Cart)= 0.00036506 RMS(Int)= 0.02327949 - Iteration 22 RMS(Cart)= 0.00035999 RMS(Int)= 0.02315403 - Iteration 23 RMS(Cart)= 0.00035504 RMS(Int)= 0.02303032 - Iteration 24 RMS(Cart)= 0.00035020 RMS(Int)= 0.02290830 - Iteration 25 RMS(Cart)= 0.00034548 RMS(Int)= 0.02278795 - Iteration 26 RMS(Cart)= 0.00034085 RMS(Int)= 0.02266922 - Iteration 27 RMS(Cart)= 0.00033633 RMS(Int)= 0.02255209 - Iteration 28 RMS(Cart)= 0.00033191 RMS(Int)= 0.02243650 - Iteration 29 RMS(Cart)= 0.00032758 RMS(Int)= 0.02232244 - Iteration 30 RMS(Cart)= 0.00032335 RMS(Int)= 0.02220986 - Iteration 31 RMS(Cart)= 0.00031920 RMS(Int)= 0.02209874 - Iteration 32 RMS(Cart)= 0.00031515 RMS(Int)= 0.02198905 - Iteration 33 RMS(Cart)= 0.00031118 RMS(Int)= 0.02188074 - Iteration 34 RMS(Cart)= 0.00030729 RMS(Int)= 0.02177381 - Iteration 35 RMS(Cart)= 0.00030348 RMS(Int)= 0.02166821 - Iteration 36 RMS(Cart)= 0.00029975 RMS(Int)= 0.02156392 - Iteration 37 RMS(Cart)= 0.00029609 RMS(Int)= 0.02146091 - Iteration 38 RMS(Cart)= 0.00029251 RMS(Int)= 0.02135916 - Iteration 39 RMS(Cart)= 0.00028900 RMS(Int)= 0.02125865 - Iteration 40 RMS(Cart)= 0.00028556 RMS(Int)= 0.02115934 - Iteration 41 RMS(Cart)= 0.00028218 RMS(Int)= 0.02106121 - Iteration 42 RMS(Cart)= 0.00027887 RMS(Int)= 0.02096425 - Iteration 43 RMS(Cart)= 0.00027563 RMS(Int)= 0.02086842 - Iteration 44 RMS(Cart)= 0.00027245 RMS(Int)= 0.02077371 - Iteration 45 RMS(Cart)= 0.00026932 RMS(Int)= 0.02068009 - Iteration 46 RMS(Cart)= 0.00026626 RMS(Int)= 0.02058754 - Iteration 47 RMS(Cart)= 0.00026325 RMS(Int)= 0.02049606 - Iteration 48 RMS(Cart)= 0.00026030 RMS(Int)= 0.02040560 - Iteration 49 RMS(Cart)= 0.00025741 RMS(Int)= 0.02031616 - Iteration 50 RMS(Cart)= 0.00025456 RMS(Int)= 0.02022772 - Iteration 51 RMS(Cart)= 0.00025177 RMS(Int)= 0.02014025 - Iteration 52 RMS(Cart)= 0.00024903 RMS(Int)= 0.02005374 - Iteration 53 RMS(Cart)= 0.00024633 RMS(Int)= 0.01996818 - Iteration 54 RMS(Cart)= 0.00024369 RMS(Int)= 0.01988355 - Iteration 55 RMS(Cart)= 0.00024109 RMS(Int)= 0.01979982 - Iteration 56 RMS(Cart)= 0.00023854 RMS(Int)= 0.01971699 - Iteration 57 RMS(Cart)= 0.00023603 RMS(Int)= 0.01963504 - Iteration 58 RMS(Cart)= 0.00023356 RMS(Int)= 0.01955395 - Iteration 59 RMS(Cart)= 0.00023114 RMS(Int)= 0.01947370 - Iteration 60 RMS(Cart)= 0.00022875 RMS(Int)= 0.01939430 - Iteration 61 RMS(Cart)= 0.00022641 RMS(Int)= 0.01931571 - Iteration 62 RMS(Cart)= 0.00022411 RMS(Int)= 0.01923793 - Iteration 63 RMS(Cart)= 0.00022184 RMS(Int)= 0.01916094 - Iteration 64 RMS(Cart)= 0.00021962 RMS(Int)= 0.01908473 - Iteration 65 RMS(Cart)= 0.00021742 RMS(Int)= 0.01900928 - Iteration 66 RMS(Cart)= 0.00021527 RMS(Int)= 0.01893459 - Iteration 67 RMS(Cart)= 0.00021315 RMS(Int)= 0.01886064 - Iteration 68 RMS(Cart)= 0.00021106 RMS(Int)= 0.01878742 - Iteration 69 RMS(Cart)= 0.00020901 RMS(Int)= 0.01871492 - Iteration 70 RMS(Cart)= 0.00020699 RMS(Int)= 0.01864313 - New curvilinear step failed, DQL= 6.25D+00 SP=-2.74D-02. - ITry= 4 IFail=1 DXMaxC= 9.05D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00762757 RMS(Int)= 0.02413084 - Iteration 2 RMS(Cart)= 0.00041701 RMS(Int)= 0.02398467 - Iteration 3 RMS(Cart)= 0.00041062 RMS(Int)= 0.02384076 - Iteration 4 RMS(Cart)= 0.00040438 RMS(Int)= 0.02369906 - Iteration 5 RMS(Cart)= 0.00039831 RMS(Int)= 0.02355951 - Iteration 6 RMS(Cart)= 0.00039238 RMS(Int)= 0.02342205 - Iteration 7 RMS(Cart)= 0.00038660 RMS(Int)= 0.02328664 - Iteration 8 RMS(Cart)= 0.00038096 RMS(Int)= 0.02315322 - Iteration 9 RMS(Cart)= 0.00037546 RMS(Int)= 0.02302175 - Iteration 10 RMS(Cart)= 0.00037008 RMS(Int)= 0.02289218 - Iteration 11 RMS(Cart)= 0.00036484 RMS(Int)= 0.02276446 - Iteration 12 RMS(Cart)= 0.00035971 RMS(Int)= 0.02263855 - Iteration 13 RMS(Cart)= 0.00035471 RMS(Int)= 0.02251441 - Iteration 14 RMS(Cart)= 0.00034982 RMS(Int)= 0.02239200 - Iteration 15 RMS(Cart)= 0.00034504 RMS(Int)= 0.02227128 - Iteration 16 RMS(Cart)= 0.00034036 RMS(Int)= 0.02215220 - Iteration 17 RMS(Cart)= 0.00033580 RMS(Int)= 0.02203474 - Iteration 18 RMS(Cart)= 0.00033133 RMS(Int)= 0.02191886 - Iteration 19 RMS(Cart)= 0.00032696 RMS(Int)= 0.02180452 - Iteration 20 RMS(Cart)= 0.00032268 RMS(Int)= 0.02169168 - Iteration 21 RMS(Cart)= 0.00031850 RMS(Int)= 0.02158032 - Iteration 22 RMS(Cart)= 0.00031441 RMS(Int)= 0.02147041 - Iteration 23 RMS(Cart)= 0.00031040 RMS(Int)= 0.02136191 - Iteration 24 RMS(Cart)= 0.00030648 RMS(Int)= 0.02125479 - Iteration 25 RMS(Cart)= 0.00030264 RMS(Int)= 0.02114903 - Iteration 26 RMS(Cart)= 0.00029887 RMS(Int)= 0.02104459 - Iteration 27 RMS(Cart)= 0.00029519 RMS(Int)= 0.02094145 - Iteration 28 RMS(Cart)= 0.00029158 RMS(Int)= 0.02083959 - Iteration 29 RMS(Cart)= 0.00028804 RMS(Int)= 0.02073897 - Iteration 30 RMS(Cart)= 0.00028457 RMS(Int)= 0.02063958 - Iteration 31 RMS(Cart)= 0.00028117 RMS(Int)= 0.02054138 - Iteration 32 RMS(Cart)= 0.00027784 RMS(Int)= 0.02044436 - Iteration 33 RMS(Cart)= 0.00027457 RMS(Int)= 0.02034848 - Iteration 34 RMS(Cart)= 0.00027136 RMS(Int)= 0.02025374 - Iteration 35 RMS(Cart)= 0.00026822 RMS(Int)= 0.02016010 - Iteration 36 RMS(Cart)= 0.00026513 RMS(Int)= 0.02006755 - Iteration 37 RMS(Cart)= 0.00026211 RMS(Int)= 0.01997607 - Iteration 38 RMS(Cart)= 0.00025914 RMS(Int)= 0.01988563 - Iteration 39 RMS(Cart)= 0.00025622 RMS(Int)= 0.01979621 - Iteration 40 RMS(Cart)= 0.00025336 RMS(Int)= 0.01970780 - Iteration 41 RMS(Cart)= 0.00025056 RMS(Int)= 0.01962038 - Iteration 42 RMS(Cart)= 0.00024780 RMS(Int)= 0.01953393 - Iteration 43 RMS(Cart)= 0.00024509 RMS(Int)= 0.01944843 - Iteration 44 RMS(Cart)= 0.00024243 RMS(Int)= 0.01936387 - Iteration 45 RMS(Cart)= 0.00023982 RMS(Int)= 0.01928023 - Iteration 46 RMS(Cart)= 0.00023725 RMS(Int)= 0.01919749 - Iteration 47 RMS(Cart)= 0.00023473 RMS(Int)= 0.01911563 - Iteration 48 RMS(Cart)= 0.00023225 RMS(Int)= 0.01903465 - Iteration 49 RMS(Cart)= 0.00022982 RMS(Int)= 0.01895452 - Iteration 50 RMS(Cart)= 0.00022742 RMS(Int)= 0.01887524 - Iteration 51 RMS(Cart)= 0.00022507 RMS(Int)= 0.01879678 - Iteration 52 RMS(Cart)= 0.00022276 RMS(Int)= 0.01871913 - Iteration 53 RMS(Cart)= 0.00022048 RMS(Int)= 0.01864228 - Iteration 54 RMS(Cart)= 0.00021825 RMS(Int)= 0.01856622 - Iteration 55 RMS(Cart)= 0.00021605 RMS(Int)= 0.01849093 - Iteration 56 RMS(Cart)= 0.00021388 RMS(Int)= 0.01841640 - Iteration 57 RMS(Cart)= 0.00021176 RMS(Int)= 0.01834262 - Iteration 58 RMS(Cart)= 0.00020966 RMS(Int)= 0.01826957 - Iteration 59 RMS(Cart)= 0.00020760 RMS(Int)= 0.01819725 - Iteration 60 RMS(Cart)= 0.00020558 RMS(Int)= 0.01812564 - Iteration 61 RMS(Cart)= 0.00020358 RMS(Int)= 0.01805472 - Iteration 62 RMS(Cart)= 0.00020162 RMS(Int)= 0.01798450 - Iteration 63 RMS(Cart)= 0.00019968 RMS(Int)= 0.01791496 - Iteration 64 RMS(Cart)= 0.00019778 RMS(Int)= 0.01784608 - Iteration 65 RMS(Cart)= 0.00019591 RMS(Int)= 0.01777786 - Iteration 66 RMS(Cart)= 0.00019406 RMS(Int)= 0.01771029 - New curvilinear step failed, DQL= 6.25D+00 SP=-2.48D-02. - ITry= 5 IFail=1 DXMaxC= 7.78D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00695685 RMS(Int)= 0.02206130 - Iteration 2 RMS(Cart)= 0.00035476 RMS(Int)= 0.02193664 - Iteration 3 RMS(Cart)= 0.00034979 RMS(Int)= 0.02181374 - Iteration 4 RMS(Cart)= 0.00034493 RMS(Int)= 0.02169255 - Iteration 5 RMS(Cart)= 0.00034018 RMS(Int)= 0.02157306 - Iteration 6 RMS(Cart)= 0.00033555 RMS(Int)= 0.02145520 - Iteration 7 RMS(Cart)= 0.00033101 RMS(Int)= 0.02133895 - Iteration 8 RMS(Cart)= 0.00032658 RMS(Int)= 0.02122428 - Iteration 9 RMS(Cart)= 0.00032224 RMS(Int)= 0.02111114 - Iteration 10 RMS(Cart)= 0.00031800 RMS(Int)= 0.02099950 - Iteration 11 RMS(Cart)= 0.00031385 RMS(Int)= 0.02088933 - Iteration 12 RMS(Cart)= 0.00030979 RMS(Int)= 0.02078060 - Iteration 13 RMS(Cart)= 0.00030582 RMS(Int)= 0.02067328 - Iteration 14 RMS(Cart)= 0.00030193 RMS(Int)= 0.02056733 - Iteration 15 RMS(Cart)= 0.00029812 RMS(Int)= 0.02046274 - Iteration 16 RMS(Cart)= 0.00029438 RMS(Int)= 0.02035946 - Iteration 17 RMS(Cart)= 0.00029073 RMS(Int)= 0.02025748 - Iteration 18 RMS(Cart)= 0.00028715 RMS(Int)= 0.02015677 - Iteration 19 RMS(Cart)= 0.00028364 RMS(Int)= 0.02005729 - Iteration 20 RMS(Cart)= 0.00028020 RMS(Int)= 0.01995904 - Iteration 21 RMS(Cart)= 0.00027683 RMS(Int)= 0.01986197 - Iteration 22 RMS(Cart)= 0.00027353 RMS(Int)= 0.01976607 - Iteration 23 RMS(Cart)= 0.00027029 RMS(Int)= 0.01967132 - Iteration 24 RMS(Cart)= 0.00026712 RMS(Int)= 0.01957769 - Iteration 25 RMS(Cart)= 0.00026400 RMS(Int)= 0.01948516 - Iteration 26 RMS(Cart)= 0.00026095 RMS(Int)= 0.01939371 - Iteration 27 RMS(Cart)= 0.00025795 RMS(Int)= 0.01930332 - Iteration 28 RMS(Cart)= 0.00025501 RMS(Int)= 0.01921397 - Iteration 29 RMS(Cart)= 0.00025212 RMS(Int)= 0.01912564 - Iteration 30 RMS(Cart)= 0.00024929 RMS(Int)= 0.01903831 - Iteration 31 RMS(Cart)= 0.00024651 RMS(Int)= 0.01895196 - Iteration 32 RMS(Cart)= 0.00024378 RMS(Int)= 0.01886658 - Iteration 33 RMS(Cart)= 0.00024109 RMS(Int)= 0.01878215 - Iteration 34 RMS(Cart)= 0.00023846 RMS(Int)= 0.01869864 - Iteration 35 RMS(Cart)= 0.00023587 RMS(Int)= 0.01861605 - Iteration 36 RMS(Cart)= 0.00023333 RMS(Int)= 0.01853435 - Iteration 37 RMS(Cart)= 0.00023084 RMS(Int)= 0.01845354 - Iteration 38 RMS(Cart)= 0.00022839 RMS(Int)= 0.01837359 - Iteration 39 RMS(Cart)= 0.00022598 RMS(Int)= 0.01829449 - Iteration 40 RMS(Cart)= 0.00022361 RMS(Int)= 0.01821623 - Iteration 41 RMS(Cart)= 0.00022128 RMS(Int)= 0.01813878 - Iteration 42 RMS(Cart)= 0.00021899 RMS(Int)= 0.01806215 - Iteration 43 RMS(Cart)= 0.00021674 RMS(Int)= 0.01798631 - Iteration 44 RMS(Cart)= 0.00021453 RMS(Int)= 0.01791125 - Iteration 45 RMS(Cart)= 0.00021235 RMS(Int)= 0.01783695 - Iteration 46 RMS(Cart)= 0.00021021 RMS(Int)= 0.01776342 - Iteration 47 RMS(Cart)= 0.00020811 RMS(Int)= 0.01769062 - Iteration 48 RMS(Cart)= 0.00020604 RMS(Int)= 0.01761855 - Iteration 49 RMS(Cart)= 0.00020400 RMS(Int)= 0.01754720 - Iteration 50 RMS(Cart)= 0.00020199 RMS(Int)= 0.01747656 - Iteration 51 RMS(Cart)= 0.00020002 RMS(Int)= 0.01740662 - Iteration 52 RMS(Cart)= 0.00019808 RMS(Int)= 0.01733735 - Iteration 53 RMS(Cart)= 0.00019617 RMS(Int)= 0.01726876 - Iteration 54 RMS(Cart)= 0.00019429 RMS(Int)= 0.01720084 - Iteration 55 RMS(Cart)= 0.00019244 RMS(Int)= 0.01713356 - Iteration 56 RMS(Cart)= 0.00019061 RMS(Int)= 0.01706693 - Iteration 57 RMS(Cart)= 0.00018882 RMS(Int)= 0.01700093 - Iteration 58 RMS(Cart)= 0.00018705 RMS(Int)= 0.01693556 - Iteration 59 RMS(Cart)= 0.00018531 RMS(Int)= 0.01687079 - Iteration 60 RMS(Cart)= 0.00018359 RMS(Int)= 0.01680663 - Iteration 61 RMS(Cart)= 0.00018190 RMS(Int)= 0.01674307 - Iteration 62 RMS(Cart)= 0.00018024 RMS(Int)= 0.01668009 - Iteration 63 RMS(Cart)= 0.00017860 RMS(Int)= 0.01661768 - Iteration 64 RMS(Cart)= 0.00017698 RMS(Int)= 0.01655585 - New curvilinear step failed, DQL= 6.24D+00 SP=-2.17D-02. - ITry= 6 IFail=1 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00630504 RMS(Int)= 0.02002991 - Iteration 2 RMS(Cart)= 0.00030274 RMS(Int)= 0.01992331 - Iteration 3 RMS(Cart)= 0.00029882 RMS(Int)= 0.01981811 - Iteration 4 RMS(Cart)= 0.00029498 RMS(Int)= 0.01971427 - Iteration 5 RMS(Cart)= 0.00029123 RMS(Int)= 0.01961177 - Iteration 6 RMS(Cart)= 0.00028755 RMS(Int)= 0.01951057 - Iteration 7 RMS(Cart)= 0.00028394 RMS(Int)= 0.01941065 - Iteration 8 RMS(Cart)= 0.00028042 RMS(Int)= 0.01931198 - Iteration 9 RMS(Cart)= 0.00027696 RMS(Int)= 0.01921454 - Iteration 10 RMS(Cart)= 0.00027357 RMS(Int)= 0.01911830 - Iteration 11 RMS(Cart)= 0.00027025 RMS(Int)= 0.01902324 - Iteration 12 RMS(Cart)= 0.00026700 RMS(Int)= 0.01892933 - Iteration 13 RMS(Cart)= 0.00026381 RMS(Int)= 0.01883656 - Iteration 14 RMS(Cart)= 0.00026068 RMS(Int)= 0.01874489 - Iteration 15 RMS(Cart)= 0.00025762 RMS(Int)= 0.01865431 - Iteration 16 RMS(Cart)= 0.00025461 RMS(Int)= 0.01856480 - Iteration 17 RMS(Cart)= 0.00025166 RMS(Int)= 0.01847633 - Iteration 18 RMS(Cart)= 0.00024876 RMS(Int)= 0.01838889 - Iteration 19 RMS(Cart)= 0.00024592 RMS(Int)= 0.01830245 - Iteration 20 RMS(Cart)= 0.00024314 RMS(Int)= 0.01821701 - Iteration 21 RMS(Cart)= 0.00024040 RMS(Int)= 0.01813253 - Iteration 22 RMS(Cart)= 0.00023772 RMS(Int)= 0.01804900 - Iteration 23 RMS(Cart)= 0.00023508 RMS(Int)= 0.01796641 - Iteration 24 RMS(Cart)= 0.00023249 RMS(Int)= 0.01788473 - Iteration 25 RMS(Cart)= 0.00022995 RMS(Int)= 0.01780396 - Iteration 26 RMS(Cart)= 0.00022745 RMS(Int)= 0.01772407 - Iteration 27 RMS(Cart)= 0.00022500 RMS(Int)= 0.01764505 - Iteration 28 RMS(Cart)= 0.00022259 RMS(Int)= 0.01756688 - Iteration 29 RMS(Cart)= 0.00022022 RMS(Int)= 0.01748955 - Iteration 30 RMS(Cart)= 0.00021789 RMS(Int)= 0.01741304 - Iteration 31 RMS(Cart)= 0.00021561 RMS(Int)= 0.01733734 - Iteration 32 RMS(Cart)= 0.00021336 RMS(Int)= 0.01726244 - Iteration 33 RMS(Cart)= 0.00021115 RMS(Int)= 0.01718831 - Iteration 34 RMS(Cart)= 0.00020898 RMS(Int)= 0.01711496 - Iteration 35 RMS(Cart)= 0.00020684 RMS(Int)= 0.01704237 - Iteration 36 RMS(Cart)= 0.00020474 RMS(Int)= 0.01697051 - Iteration 37 RMS(Cart)= 0.00020268 RMS(Int)= 0.01689939 - Iteration 38 RMS(Cart)= 0.00020064 RMS(Int)= 0.01682898 - Iteration 39 RMS(Cart)= 0.00019864 RMS(Int)= 0.01675929 - Iteration 40 RMS(Cart)= 0.00019668 RMS(Int)= 0.01669028 - Iteration 41 RMS(Cart)= 0.00019474 RMS(Int)= 0.01662197 - Iteration 42 RMS(Cart)= 0.00019284 RMS(Int)= 0.01655432 - Iteration 43 RMS(Cart)= 0.00019096 RMS(Int)= 0.01648734 - Iteration 44 RMS(Cart)= 0.00018912 RMS(Int)= 0.01642101 - Iteration 45 RMS(Cart)= 0.00018730 RMS(Int)= 0.01635532 - Iteration 46 RMS(Cart)= 0.00018551 RMS(Int)= 0.01629026 - Iteration 47 RMS(Cart)= 0.00018375 RMS(Int)= 0.01622583 - Iteration 48 RMS(Cart)= 0.00018202 RMS(Int)= 0.01616200 - Iteration 49 RMS(Cart)= 0.00018031 RMS(Int)= 0.01609879 - Iteration 50 RMS(Cart)= 0.00017863 RMS(Int)= 0.01603616 - Iteration 51 RMS(Cart)= 0.00017698 RMS(Int)= 0.01597412 - Iteration 52 RMS(Cart)= 0.00017534 RMS(Int)= 0.01591265 - Iteration 53 RMS(Cart)= 0.00017374 RMS(Int)= 0.01585175 - Iteration 54 RMS(Cart)= 0.00017215 RMS(Int)= 0.01579142 - Iteration 55 RMS(Cart)= 0.00017059 RMS(Int)= 0.01573163 - Iteration 56 RMS(Cart)= 0.00016906 RMS(Int)= 0.01567238 - Iteration 57 RMS(Cart)= 0.00016754 RMS(Int)= 0.01561367 - Iteration 58 RMS(Cart)= 0.00016605 RMS(Int)= 0.01555549 - Iteration 59 RMS(Cart)= 0.00016458 RMS(Int)= 0.01549782 - Iteration 60 RMS(Cart)= 0.00016313 RMS(Int)= 0.01544067 - Iteration 61 RMS(Cart)= 0.00016170 RMS(Int)= 0.01538402 - Iteration 62 RMS(Cart)= 0.00016029 RMS(Int)= 0.01532787 - Iteration 63 RMS(Cart)= 0.00015890 RMS(Int)= 0.01527221 - Iteration 64 RMS(Cart)= 0.00015752 RMS(Int)= 0.01521703 - New curvilinear step failed, DQL= 6.23D+00 SP=-1.79D-02. - ITry= 7 IFail=1 DXMaxC= 5.84D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00567867 RMS(Int)= 0.01804955 - Iteration 2 RMS(Cart)= 0.00027279 RMS(Int)= 0.01795343 - Iteration 3 RMS(Cart)= 0.00026919 RMS(Int)= 0.01785859 - Iteration 4 RMS(Cart)= 0.00026566 RMS(Int)= 0.01776501 - Iteration 5 RMS(Cart)= 0.00026221 RMS(Int)= 0.01767264 - Iteration 6 RMS(Cart)= 0.00025884 RMS(Int)= 0.01758148 - Iteration 7 RMS(Cart)= 0.00025554 RMS(Int)= 0.01749149 - Iteration 8 RMS(Cart)= 0.00025230 RMS(Int)= 0.01740265 - Iteration 9 RMS(Cart)= 0.00024913 RMS(Int)= 0.01731493 - Iteration 10 RMS(Cart)= 0.00024603 RMS(Int)= 0.01722831 - Iteration 11 RMS(Cart)= 0.00024299 RMS(Int)= 0.01714277 - Iteration 12 RMS(Cart)= 0.00024001 RMS(Int)= 0.01705829 - Iteration 13 RMS(Cart)= 0.00023710 RMS(Int)= 0.01697484 - Iteration 14 RMS(Cart)= 0.00023424 RMS(Int)= 0.01689241 - Iteration 15 RMS(Cart)= 0.00023143 RMS(Int)= 0.01681097 - Iteration 16 RMS(Cart)= 0.00022868 RMS(Int)= 0.01673051 - Iteration 17 RMS(Cart)= 0.00022599 RMS(Int)= 0.01665100 - Iteration 18 RMS(Cart)= 0.00022334 RMS(Int)= 0.01657243 - Iteration 19 RMS(Cart)= 0.00022075 RMS(Int)= 0.01649478 - Iteration 20 RMS(Cart)= 0.00021821 RMS(Int)= 0.01641803 - Iteration 21 RMS(Cart)= 0.00021571 RMS(Int)= 0.01634216 - Iteration 22 RMS(Cart)= 0.00021326 RMS(Int)= 0.01626717 - Iteration 23 RMS(Cart)= 0.00021086 RMS(Int)= 0.01619302 - Iteration 24 RMS(Cart)= 0.00020850 RMS(Int)= 0.01611971 - Iteration 25 RMS(Cart)= 0.00020618 RMS(Int)= 0.01604722 - Iteration 26 RMS(Cart)= 0.00020390 RMS(Int)= 0.01597554 - Iteration 27 RMS(Cart)= 0.00020167 RMS(Int)= 0.01590464 - Iteration 28 RMS(Cart)= 0.00019948 RMS(Int)= 0.01583453 - Iteration 29 RMS(Cart)= 0.00019732 RMS(Int)= 0.01576518 - Iteration 30 RMS(Cart)= 0.00019520 RMS(Int)= 0.01569657 - Iteration 31 RMS(Cart)= 0.00019312 RMS(Int)= 0.01562871 - Iteration 32 RMS(Cart)= 0.00019108 RMS(Int)= 0.01556156 - Iteration 33 RMS(Cart)= 0.00018907 RMS(Int)= 0.01549513 - Iteration 34 RMS(Cart)= 0.00018709 RMS(Int)= 0.01542940 - Iteration 35 RMS(Cart)= 0.00018515 RMS(Int)= 0.01536435 - Iteration 36 RMS(Cart)= 0.00018324 RMS(Int)= 0.01529998 - Iteration 37 RMS(Cart)= 0.00018137 RMS(Int)= 0.01523627 - Iteration 38 RMS(Cart)= 0.00017952 RMS(Int)= 0.01517322 - Iteration 39 RMS(Cart)= 0.00017771 RMS(Int)= 0.01511081 - Iteration 40 RMS(Cart)= 0.00017592 RMS(Int)= 0.01504903 - Iteration 41 RMS(Cart)= 0.00017416 RMS(Int)= 0.01498787 - Iteration 42 RMS(Cart)= 0.00017244 RMS(Int)= 0.01492732 - Iteration 43 RMS(Cart)= 0.00017074 RMS(Int)= 0.01486737 - Iteration 44 RMS(Cart)= 0.00016906 RMS(Int)= 0.01480801 - Iteration 45 RMS(Cart)= 0.00016742 RMS(Int)= 0.01474924 - Iteration 46 RMS(Cart)= 0.00016579 RMS(Int)= 0.01469104 - Iteration 47 RMS(Cart)= 0.00016420 RMS(Int)= 0.01463340 - Iteration 48 RMS(Cart)= 0.00016263 RMS(Int)= 0.01457632 - Iteration 49 RMS(Cart)= 0.00016108 RMS(Int)= 0.01451978 - Iteration 50 RMS(Cart)= 0.00015956 RMS(Int)= 0.01446379 - Iteration 51 RMS(Cart)= 0.00015806 RMS(Int)= 0.01440832 - Iteration 52 RMS(Cart)= 0.00015658 RMS(Int)= 0.01435337 - Iteration 53 RMS(Cart)= 0.00015513 RMS(Int)= 0.01429894 - Iteration 54 RMS(Cart)= 0.00015369 RMS(Int)= 0.01424501 - Iteration 55 RMS(Cart)= 0.00015228 RMS(Int)= 0.01419158 - Iteration 56 RMS(Cart)= 0.00015089 RMS(Int)= 0.01413865 - Iteration 57 RMS(Cart)= 0.00014952 RMS(Int)= 0.01408620 - Iteration 58 RMS(Cart)= 0.00014817 RMS(Int)= 0.01403422 - Iteration 59 RMS(Cart)= 0.00014684 RMS(Int)= 0.01398272 - Iteration 60 RMS(Cart)= 0.00014552 RMS(Int)= 0.01393167 - Iteration 61 RMS(Cart)= 0.00014423 RMS(Int)= 0.01388109 - Iteration 62 RMS(Cart)= 0.00014295 RMS(Int)= 0.01383095 - Iteration 63 RMS(Cart)= 0.00014170 RMS(Int)= 0.01378126 - New curvilinear step failed, DQL= 5.42D+00 SP=-4.22D-02. - ITry= 8 IFail=1 DXMaxC= 5.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00508714 RMS(Int)= 0.01613904 - Iteration 2 RMS(Cart)= 0.00022058 RMS(Int)= 0.01606145 - Iteration 3 RMS(Cart)= 0.00021803 RMS(Int)= 0.01598477 - Iteration 4 RMS(Cart)= 0.00021552 RMS(Int)= 0.01590897 - Iteration 5 RMS(Cart)= 0.00021307 RMS(Int)= 0.01583405 - Iteration 6 RMS(Cart)= 0.00021065 RMS(Int)= 0.01575998 - Iteration 7 RMS(Cart)= 0.00020829 RMS(Int)= 0.01568674 - Iteration 8 RMS(Cart)= 0.00020596 RMS(Int)= 0.01561434 - Iteration 9 RMS(Cart)= 0.00020368 RMS(Int)= 0.01554274 - Iteration 10 RMS(Cart)= 0.00020144 RMS(Int)= 0.01547193 - Iteration 11 RMS(Cart)= 0.00019924 RMS(Int)= 0.01540191 - Iteration 12 RMS(Cart)= 0.00019707 RMS(Int)= 0.01533265 - Iteration 13 RMS(Cart)= 0.00019495 RMS(Int)= 0.01526414 - Iteration 14 RMS(Cart)= 0.00019286 RMS(Int)= 0.01519637 - Iteration 15 RMS(Cart)= 0.00019081 RMS(Int)= 0.01512933 - Iteration 16 RMS(Cart)= 0.00018880 RMS(Int)= 0.01506300 - Iteration 17 RMS(Cart)= 0.00018681 RMS(Int)= 0.01499737 - Iteration 18 RMS(Cart)= 0.00018487 RMS(Int)= 0.01493243 - Iteration 19 RMS(Cart)= 0.00018295 RMS(Int)= 0.01486817 - Iteration 20 RMS(Cart)= 0.00018107 RMS(Int)= 0.01480457 - Iteration 21 RMS(Cart)= 0.00017922 RMS(Int)= 0.01474163 - Iteration 22 RMS(Cart)= 0.00017740 RMS(Int)= 0.01467933 - Iteration 23 RMS(Cart)= 0.00017561 RMS(Int)= 0.01461767 - Iteration 24 RMS(Cart)= 0.00017385 RMS(Int)= 0.01455663 - Iteration 25 RMS(Cart)= 0.00017211 RMS(Int)= 0.01449620 - Iteration 26 RMS(Cart)= 0.00017041 RMS(Int)= 0.01443637 - Iteration 27 RMS(Cart)= 0.00016873 RMS(Int)= 0.01437714 - Iteration 28 RMS(Cart)= 0.00016708 RMS(Int)= 0.01431849 - Iteration 29 RMS(Cart)= 0.00016545 RMS(Int)= 0.01426042 - Iteration 30 RMS(Cart)= 0.00016386 RMS(Int)= 0.01420291 - Iteration 31 RMS(Cart)= 0.00016228 RMS(Int)= 0.01414595 - Iteration 32 RMS(Cart)= 0.00016073 RMS(Int)= 0.01408955 - Iteration 33 RMS(Cart)= 0.00015920 RMS(Int)= 0.01403368 - Iteration 34 RMS(Cart)= 0.00015770 RMS(Int)= 0.01397835 - Iteration 35 RMS(Cart)= 0.00015622 RMS(Int)= 0.01392354 - Iteration 36 RMS(Cart)= 0.00015476 RMS(Int)= 0.01386924 - Iteration 37 RMS(Cart)= 0.00015333 RMS(Int)= 0.01381545 - Iteration 38 RMS(Cart)= 0.00015191 RMS(Int)= 0.01376216 - Iteration 39 RMS(Cart)= 0.00015052 RMS(Int)= 0.01370936 - Iteration 40 RMS(Cart)= 0.00014915 RMS(Int)= 0.01365705 - Iteration 41 RMS(Cart)= 0.00014779 RMS(Int)= 0.01360521 - Iteration 42 RMS(Cart)= 0.00014646 RMS(Int)= 0.01355384 - Iteration 43 RMS(Cart)= 0.00014515 RMS(Int)= 0.01350294 - Iteration 44 RMS(Cart)= 0.00014385 RMS(Int)= 0.01345250 - Iteration 45 RMS(Cart)= 0.00014257 RMS(Int)= 0.01340251 - Iteration 46 RMS(Cart)= 0.00014131 RMS(Int)= 0.01335296 - Iteration 47 RMS(Cart)= 0.00014007 RMS(Int)= 0.01330384 - Iteration 48 RMS(Cart)= 0.00013885 RMS(Int)= 0.01325516 - Iteration 49 RMS(Cart)= 0.00013764 RMS(Int)= 0.01320691 - Iteration 50 RMS(Cart)= 0.00013645 RMS(Int)= 0.01315908 - Iteration 51 RMS(Cart)= 0.00013528 RMS(Int)= 0.01311165 - Iteration 52 RMS(Cart)= 0.00013412 RMS(Int)= 0.01306464 - Iteration 53 RMS(Cart)= 0.00013298 RMS(Int)= 0.01301803 - Iteration 54 RMS(Cart)= 0.00013185 RMS(Int)= 0.01297182 - Iteration 55 RMS(Cart)= 0.00013074 RMS(Int)= 0.01292600 - Iteration 56 RMS(Cart)= 0.00012965 RMS(Int)= 0.01288056 - Iteration 57 RMS(Cart)= 0.00012857 RMS(Int)= 0.01283551 - Iteration 58 RMS(Cart)= 0.00012750 RMS(Int)= 0.01279084 - Iteration 59 RMS(Cart)= 0.00012644 RMS(Int)= 0.01274653 - Iteration 60 RMS(Cart)= 0.00012540 RMS(Int)= 0.01270259 - Iteration 61 RMS(Cart)= 0.00012438 RMS(Int)= 0.01265901 - Iteration 62 RMS(Cart)= 0.00012336 RMS(Int)= 0.01261579 - Iteration 63 RMS(Cart)= 0.00012236 RMS(Int)= 0.01257293 - Iteration 64 RMS(Cart)= 0.00012138 RMS(Int)= 0.01253041 - Iteration 65 RMS(Cart)= 0.00012040 RMS(Int)= 0.01248823 - Iteration 66 RMS(Cart)= 0.00011944 RMS(Int)= 0.01244639 - Iteration 67 RMS(Cart)= 0.00011849 RMS(Int)= 0.01240489 - Iteration 68 RMS(Cart)= 0.00011755 RMS(Int)= 0.01236372 - Iteration 69 RMS(Cart)= 0.00011662 RMS(Int)= 0.01232288 - Iteration 70 RMS(Cart)= 0.00011570 RMS(Int)= 0.01228235 - Iteration 71 RMS(Cart)= 0.00011479 RMS(Int)= 0.01224215 - New curvilinear step failed, DQL= 5.42D+00 SP=-4.08D-02. - ITry= 9 IFail=1 DXMaxC= 4.64D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00454407 RMS(Int)= 0.01432637 - Iteration 2 RMS(Cart)= 0.00018120 RMS(Int)= 0.01426302 - Iteration 3 RMS(Cart)= 0.00017932 RMS(Int)= 0.01420034 - Iteration 4 RMS(Cart)= 0.00017747 RMS(Int)= 0.01413830 - Iteration 5 RMS(Cart)= 0.00017565 RMS(Int)= 0.01407691 - Iteration 6 RMS(Cart)= 0.00017386 RMS(Int)= 0.01401614 - Iteration 7 RMS(Cart)= 0.00017211 RMS(Int)= 0.01395599 - Iteration 8 RMS(Cart)= 0.00017038 RMS(Int)= 0.01389646 - Iteration 9 RMS(Cart)= 0.00016867 RMS(Int)= 0.01383752 - Iteration 10 RMS(Cart)= 0.00016700 RMS(Int)= 0.01377917 - Iteration 11 RMS(Cart)= 0.00016535 RMS(Int)= 0.01372140 - Iteration 12 RMS(Cart)= 0.00016373 RMS(Int)= 0.01366420 - Iteration 13 RMS(Cart)= 0.00016213 RMS(Int)= 0.01360756 - Iteration 14 RMS(Cart)= 0.00016056 RMS(Int)= 0.01355148 - Iteration 15 RMS(Cart)= 0.00015902 RMS(Int)= 0.01349594 - Iteration 16 RMS(Cart)= 0.00015749 RMS(Int)= 0.01344093 - Iteration 17 RMS(Cart)= 0.00015599 RMS(Int)= 0.01338645 - Iteration 18 RMS(Cart)= 0.00015452 RMS(Int)= 0.01333249 - Iteration 19 RMS(Cart)= 0.00015306 RMS(Int)= 0.01327905 - Iteration 20 RMS(Cart)= 0.00015163 RMS(Int)= 0.01322610 - Iteration 21 RMS(Cart)= 0.00015022 RMS(Int)= 0.01317365 - Iteration 22 RMS(Cart)= 0.00014883 RMS(Int)= 0.01312169 - Iteration 23 RMS(Cart)= 0.00014746 RMS(Int)= 0.01307021 - Iteration 24 RMS(Cart)= 0.00014612 RMS(Int)= 0.01301921 - Iteration 25 RMS(Cart)= 0.00014479 RMS(Int)= 0.01296867 - Iteration 26 RMS(Cart)= 0.00014348 RMS(Int)= 0.01291859 - Iteration 27 RMS(Cart)= 0.00014219 RMS(Int)= 0.01286897 - Iteration 28 RMS(Cart)= 0.00014091 RMS(Int)= 0.01281979 - Iteration 29 RMS(Cart)= 0.00013966 RMS(Int)= 0.01277105 - Iteration 30 RMS(Cart)= 0.00013843 RMS(Int)= 0.01272275 - Iteration 31 RMS(Cart)= 0.00013721 RMS(Int)= 0.01267487 - Iteration 32 RMS(Cart)= 0.00013600 RMS(Int)= 0.01262742 - Iteration 33 RMS(Cart)= 0.00013482 RMS(Int)= 0.01258038 - Iteration 34 RMS(Cart)= 0.00013365 RMS(Int)= 0.01253375 - Iteration 35 RMS(Cart)= 0.00013250 RMS(Int)= 0.01248753 - Iteration 36 RMS(Cart)= 0.00013137 RMS(Int)= 0.01244170 - Iteration 37 RMS(Cart)= 0.00013024 RMS(Int)= 0.01239627 - Iteration 38 RMS(Cart)= 0.00012914 RMS(Int)= 0.01235123 - Iteration 39 RMS(Cart)= 0.00012805 RMS(Int)= 0.01230657 - Iteration 40 RMS(Cart)= 0.00012697 RMS(Int)= 0.01226228 - Iteration 41 RMS(Cart)= 0.00012591 RMS(Int)= 0.01221837 - Iteration 42 RMS(Cart)= 0.00012486 RMS(Int)= 0.01217483 - Iteration 43 RMS(Cart)= 0.00012383 RMS(Int)= 0.01213165 - Iteration 44 RMS(Cart)= 0.00012281 RMS(Int)= 0.01208883 - Iteration 45 RMS(Cart)= 0.00012180 RMS(Int)= 0.01204636 - Iteration 46 RMS(Cart)= 0.00012081 RMS(Int)= 0.01200424 - Iteration 47 RMS(Cart)= 0.00011983 RMS(Int)= 0.01196247 - Iteration 48 RMS(Cart)= 0.00011886 RMS(Int)= 0.01192103 - Iteration 49 RMS(Cart)= 0.00011790 RMS(Int)= 0.01187993 - Iteration 50 RMS(Cart)= 0.00011696 RMS(Int)= 0.01183916 - Iteration 51 RMS(Cart)= 0.00011603 RMS(Int)= 0.01179872 - Iteration 52 RMS(Cart)= 0.00011511 RMS(Int)= 0.01175860 - Iteration 53 RMS(Cart)= 0.00011420 RMS(Int)= 0.01171879 - Iteration 54 RMS(Cart)= 0.00011330 RMS(Int)= 0.01167931 - Iteration 55 RMS(Cart)= 0.00011241 RMS(Int)= 0.01164013 - Iteration 56 RMS(Cart)= 0.00011154 RMS(Int)= 0.01160126 - Iteration 57 RMS(Cart)= 0.00011067 RMS(Int)= 0.01156269 - Iteration 58 RMS(Cart)= 0.00010982 RMS(Int)= 0.01152442 - Iteration 59 RMS(Cart)= 0.00010897 RMS(Int)= 0.01148645 - Iteration 60 RMS(Cart)= 0.00010814 RMS(Int)= 0.01144877 - Iteration 61 RMS(Cart)= 0.00010731 RMS(Int)= 0.01141138 - Iteration 62 RMS(Cart)= 0.00010650 RMS(Int)= 0.01137428 - Iteration 63 RMS(Cart)= 0.00010569 RMS(Int)= 0.01133745 - Iteration 64 RMS(Cart)= 0.00010490 RMS(Int)= 0.01130091 - Iteration 65 RMS(Cart)= 0.00010411 RMS(Int)= 0.01126464 - Iteration 66 RMS(Cart)= 0.00010333 RMS(Int)= 0.01122864 - Iteration 67 RMS(Cart)= 0.00010257 RMS(Int)= 0.01119291 - Iteration 68 RMS(Cart)= 0.00010181 RMS(Int)= 0.01115745 - Iteration 69 RMS(Cart)= 0.00010105 RMS(Int)= 0.01112225 - Iteration 70 RMS(Cart)= 0.00010031 RMS(Int)= 0.01108731 - Iteration 71 RMS(Cart)= 0.00009958 RMS(Int)= 0.01105263 - Iteration 72 RMS(Cart)= 0.00009885 RMS(Int)= 0.01101820 - Iteration 73 RMS(Cart)= 0.00009813 RMS(Int)= 0.01098402 - Iteration 74 RMS(Cart)= 0.00009742 RMS(Int)= 0.01095009 - Iteration 75 RMS(Cart)= 0.00009672 RMS(Int)= 0.01091641 - Iteration 76 RMS(Cart)= 0.00009602 RMS(Int)= 0.01088297 - Iteration 77 RMS(Cart)= 0.00009533 RMS(Int)= 0.01084977 - Iteration 78 RMS(Cart)= 0.00009465 RMS(Int)= 0.01081681 - Iteration 79 RMS(Cart)= 0.00009397 RMS(Int)= 0.01078408 - Iteration 80 RMS(Cart)= 0.00009331 RMS(Int)= 0.01075159 - Iteration 81 RMS(Cart)= 0.00009264 RMS(Int)= 0.01071932 - Iteration 82 RMS(Cart)= 0.00009199 RMS(Int)= 0.01068729 - New curvilinear step failed, DQL= 5.42D+00 SP=-3.64D-02. - ITry=10 IFail=1 DXMaxC= 4.33D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02085066 RMS(Int)= 0.02899812 XScale= 4.95702809 - RedQX1 iteration 1 Try 2 RMS(Cart)= 0.02086908 RMS(Int)= 0.18859232 XScale= 0.19259208 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01669527 RMS(Int)= 0.02358003 XScale= 2.56031111 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.01674201 RMS(Int)= 0.22096735 XScale= 0.16431553 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.01339361 RMS(Int)= 0.22075069 XScale= 0.16465740 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00267872 RMS(Int)= 0.02459190 XScale= 2.01457729 - RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00268087 RMS(Int)= 0.21842271 XScale= 0.16680199 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00257364 RMS(Int)= 0.21861092 XScale= 0.16666235 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00051473 RMS(Int)= 0.02684865 XScale= 1.69527608 - RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00051487 RMS(Int)= 0.16685710 XScale= 0.21788336 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00051075 RMS(Int)= 0.16268528 XScale= 0.22351159 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00010215 RMS(Int)= 0.02781798 XScale= 1.59851432 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00010216 RMS(Int)= 0.02941621 XScale= 1.46716293 - RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00010217 RMS(Int)= 0.03263134 XScale= 1.26876452 - RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00010219 RMS(Int)= 0.04356213 XScale= 0.88911050 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00010170 RMS(Int)= 0.04343178 XScale= 0.89219296 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.03358479 XScale= 1.22130293 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.03477243 XScale= 1.16757832 - RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00002034 RMS(Int)= 0.03630353 XScale= 1.10571252 - RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00002034 RMS(Int)= 0.03837410 XScale= 1.03278679 - RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00002035 RMS(Int)= 0.04138060 XScale= 0.94385957 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.04137560 XScale= 0.94399375 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.03885724 XScale= 1.01726861 - RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.03937746 XScale= 1.00112296 - RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.03993965 XScale= 0.98429435 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.03993957 XScale= 0.98429658 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.03948521 XScale= 0.99784859 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.03939883 XScale= 1.00047161 - RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.03942027 XScale= 0.99981919 - RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.03944177 XScale= 0.99916569 - RedQX1 iteration 15 Try 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.03946335 XScale= 0.99851111 - RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.03946334 XScale= 0.99851112 - RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.03944608 XScale= 0.99903492 - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85433 -0.00321 0.00077 -0.00078 0.00005 1.85438 - R2 1.83674 -0.00036 0.00148 -0.00392 -0.00092 1.83581 - R3 3.65259 -0.00070 0.01019 0.04379 0.02435 3.67693 - R4 3.56924 -0.00154 0.02939 0.02461 0.02162 3.59086 - R5 4.57852 -0.00033 -0.00294 -0.00895 -0.00457 4.57395 - R6 4.82584 0.00064 0.01218 0.07092 0.03322 4.85906 - R7 1.87576 -0.00143 0.00537 0.00176 0.00317 1.87892 - R8 1.84069 0.00056 0.00111 0.00014 0.00053 1.84122 - R9 3.51139 -0.00119 -0.00804 -0.02798 -0.01357 3.49782 - R10 3.88579 0.00298 0.00650 -0.00390 0.00158 3.88737 - R11 4.21818 -0.00101 -0.01567 -0.04041 -0.02200 4.19618 - R12 4.67253 0.00193 0.03461 0.09254 0.05092 4.72345 - R13 1.83285 -0.00039 -0.00025 0.00013 0.00012 1.83298 - R14 1.85922 0.00091 0.00029 0.00713 0.00306 1.86228 - R15 7.25798 -0.00128 0.01502 0.04000 0.02217 7.28015 - R16 5.96795 0.00054 0.01089 0.03146 0.01717 5.98512 - R17 1.83566 0.00010 -0.00041 0.00111 0.00033 1.83599 - R18 1.83578 0.00027 -0.00111 0.00011 0.00021 1.83599 - R19 3.91835 -0.00042 0.00442 0.00346 0.00369 3.92204 - R20 3.71695 -0.00017 0.00345 -0.00167 0.00087 3.71782 - R21 4.78949 0.00003 0.00273 0.02846 0.01295 4.80243 - R22 1.85196 -0.00073 -0.00103 -0.00090 -0.00032 1.85164 - R23 1.83333 -0.00060 0.00004 -0.00137 -0.00006 1.83328 - R24 4.54489 -0.00049 0.02025 0.00535 0.01103 4.55592 - R25 1.85042 -0.00011 -0.00119 0.00002 -0.00021 1.85021 - R26 1.86779 -0.00012 0.00052 0.00181 0.00106 1.86885 - R27 4.02921 -0.00034 0.00822 -0.01801 -0.00310 4.02612 - R28 1.83957 -0.00177 0.00168 -0.00266 -0.00036 1.83921 - R29 1.83728 -0.00068 0.00032 0.00059 0.00038 1.83766 - R30 3.55350 -0.00014 -0.00314 -0.03788 -0.01580 3.53770 - R31 4.78597 0.00004 0.00422 0.00508 0.00393 4.78990 - R32 1.85986 0.00109 -0.00134 0.00304 0.00161 1.86147 - R33 1.83633 -0.00189 0.00060 -0.00346 -0.00044 1.83589 - R34 1.85913 -0.00098 -0.00139 -0.00167 -0.00053 1.85860 - R35 1.83532 -0.00148 0.00146 -0.00675 -0.00169 1.83362 - R36 6.46259 0.00246 0.01935 0.05314 0.02858 6.49117 - R37 5.62862 0.00004 0.00387 0.02263 0.01096 5.63958 - R38 1.85350 -0.00288 0.00287 -0.00379 0.00157 1.85507 - R39 1.85436 -0.00095 -0.00028 -0.00044 0.00003 1.85439 - R40 1.85258 0.00007 -0.00057 0.00089 0.00030 1.85288 - R41 1.83533 -0.00129 0.00003 -0.00267 -0.00100 1.83433 - R42 1.84979 0.00065 -0.00130 0.00320 0.00080 1.85059 - R43 1.82982 0.00187 -0.00214 0.00447 0.00102 1.83084 - A1 1.84898 0.00019 -0.00020 0.00703 0.00247 1.85144 - A2 2.39538 -0.00348 -0.02131 -0.04317 -0.02577 2.36961 - A3 1.83382 0.00267 -0.00574 -0.00853 -0.00632 1.82751 - A4 3.10220 -0.00322 -0.01017 -0.01473 -0.00993 3.09227 - A5 2.82196 -0.00053 -0.00373 -0.00268 -0.00254 2.81941 - A6 2.35030 0.00015 -0.00160 0.00770 0.00230 2.35261 - A7 1.37521 -0.00008 -0.00292 -0.01064 -0.00526 1.36995 - A8 3.13844 -0.00169 0.00908 -0.00346 0.00217 3.14061 - A9 1.76952 0.00176 -0.00607 0.01408 0.00310 1.77262 - A10 1.88510 -0.00155 0.00085 -0.03043 -0.01198 1.87313 - A11 2.27840 0.00292 -0.00266 -0.00175 -0.00172 2.27668 - A12 3.04241 0.00011 0.00290 0.00447 0.00294 3.04534 - A13 2.35105 0.00034 -0.00372 0.00556 0.00065 2.35170 - A14 0.83097 -0.00038 0.00342 -0.00802 -0.00188 0.82910 - A15 1.86673 -0.00095 0.00363 -0.00156 0.00072 1.86744 - A16 1.42992 0.00029 0.00008 -0.00121 -0.00047 1.42945 - A17 2.98180 0.00068 -0.00175 0.00526 0.00127 2.98307 - A18 1.63451 -0.00042 -0.00047 -0.00221 -0.00106 1.63346 - A19 1.03059 0.00126 0.00955 0.01274 0.00861 1.03920 - A20 1.83732 -0.00003 0.00163 0.00258 0.00164 1.83896 - A21 2.07417 0.00004 0.00372 0.00138 0.00200 2.07617 - A22 2.06255 0.00011 0.00038 -0.00613 -0.00235 2.06021 - A23 2.09158 -0.00015 -0.00571 -0.01369 -0.00762 2.08395 - A24 1.37408 0.00006 -0.00101 -0.00816 -0.00362 1.37046 - A25 1.84746 -0.00050 0.00115 -0.00097 0.00003 1.84749 - A26 1.59511 -0.00096 -0.01312 -0.04400 -0.02259 1.57252 - A27 1.62076 0.00086 0.00825 0.03565 0.01743 1.63818 - A28 2.91689 0.00004 0.00364 0.00191 0.00213 2.91902 - A29 1.89352 0.00015 0.00797 0.00638 0.00537 1.89888 - A30 2.60964 -0.00042 -0.00822 -0.01438 -0.00886 2.60078 - A31 1.76820 0.00024 -0.00175 0.00202 0.00007 1.76827 - A32 2.52039 -0.00018 0.00392 0.00222 0.00246 2.52284 - A33 0.85869 -0.00024 0.00437 -0.00099 0.00139 0.86007 - A34 2.24906 0.00023 0.00172 -0.00373 -0.00091 2.24816 - A35 2.20736 -0.00011 -0.00052 -0.00567 -0.00253 2.20482 - A36 1.32755 -0.00139 -0.00704 -0.02412 -0.01213 1.31542 - A37 1.96560 -0.00105 -0.00279 -0.01538 -0.00707 1.95853 - A38 1.93470 0.00028 -0.00144 -0.00938 -0.00433 1.93037 - A39 1.52054 0.00014 0.00035 -0.00175 -0.00071 1.51984 - A40 0.94258 0.00014 -0.00260 -0.00795 -0.00414 0.93844 - A41 1.46255 0.00068 0.00682 0.00853 0.00599 1.46854 - A42 2.67657 -0.00139 -0.01281 -0.04463 -0.02266 2.65391 - A43 1.84569 0.00029 0.00010 -0.00130 -0.00048 1.84521 - A44 2.04902 -0.00049 -0.00305 -0.01271 -0.00629 2.04273 - A45 2.22156 0.00003 0.00224 0.00639 0.00338 2.22495 - A46 1.84644 -0.00143 0.00620 -0.00556 -0.00021 1.84624 - A47 2.01803 0.00013 0.00323 0.01528 0.00732 2.02535 - A48 1.82292 -0.00020 -0.00130 0.00356 0.00116 1.82408 - A49 2.00166 0.00042 0.00371 0.01041 0.00540 2.00706 - A50 1.72924 0.00126 0.00597 0.01654 0.00849 1.73773 - A51 2.45258 -0.00017 -0.00318 -0.01302 -0.00653 2.44606 - A52 2.70974 -0.00101 -0.00871 -0.01960 -0.01128 2.69846 - A53 2.69774 -0.00146 0.00256 -0.00740 -0.00223 2.69550 - A54 1.79640 0.00072 0.01677 0.01029 0.01003 1.80643 - A55 1.65460 -0.00249 -0.00470 0.00099 -0.00103 1.65358 - A56 2.72685 -0.00025 -0.00627 -0.02485 -0.01200 2.71485 - A57 1.84541 -0.00039 0.00570 0.00355 0.00370 1.84912 - A58 3.05548 -0.00037 0.00607 0.01346 0.00770 3.06318 - A59 2.77319 0.00006 0.00438 0.01467 0.00749 2.78069 - A60 1.85078 0.00127 -0.00463 0.00683 0.00087 1.85165 - A61 1.55052 -0.00001 -0.00029 0.00947 0.00366 1.55418 - A62 2.58330 -0.00042 -0.00014 -0.00805 -0.00324 2.58005 - A63 1.71306 -0.00001 -0.00104 0.00174 0.00035 1.71341 - A64 2.56338 -0.00035 -0.00307 -0.01203 -0.00599 2.55739 - A65 1.05185 -0.00041 0.00130 -0.01569 -0.00570 1.04615 - A66 3.65462 0.00021 -0.00522 -0.01635 -0.00888 3.64574 - A67 3.13576 0.00019 0.00114 0.01366 0.00581 3.14157 - A68 2.20469 -0.00038 -0.01110 -0.07449 -0.03373 2.17096 - A69 3.16254 -0.00076 -0.00530 -0.04789 -0.02092 3.14162 - D1 -3.12585 -0.00038 0.01381 0.01052 0.00833 -3.11751 - D2 -0.76952 0.00038 -0.03386 -0.05871 -0.03637 -0.80589 - D3 0.97862 -0.00062 0.00367 -0.00978 -0.00241 0.97622 - D4 2.30058 -0.00131 -0.01119 -0.02936 -0.01589 2.28469 - D5 -1.64276 0.00151 0.04288 0.05532 0.03855 -1.60421 - D6 -0.32080 0.00082 0.02803 0.03574 0.02507 -0.29573 - D7 0.69805 -0.00139 0.02997 0.02060 0.01849 0.71655 - D8 -2.26611 -0.00022 0.05646 0.04114 0.03795 -2.22816 - D9 3.05856 -0.00128 -0.01603 -0.04378 -0.02324 3.03532 - D10 0.09440 -0.00012 0.01046 -0.02324 -0.00378 0.09062 - D11 2.71175 -0.00028 -0.01366 -0.04226 -0.02082 2.69094 - D12 2.00335 -0.00010 -0.00597 -0.02213 -0.00989 1.99346 - D13 -2.21593 -0.00023 -0.00867 -0.04024 -0.01797 -2.23390 - D14 -0.06609 0.00055 -0.00230 -0.00480 -0.00153 -0.06762 - D15 -0.55416 0.00077 -0.00161 0.06482 0.02492 -0.52924 - D16 2.50309 0.00039 0.02576 0.03415 0.05695 2.56003 - D17 0.47571 0.00016 0.00026 -0.03677 -0.01441 0.46130 - D18 -3.03470 -0.00055 0.01284 -0.01093 0.00072 -3.03398 - D19 0.10717 -0.00040 0.01158 -0.01054 0.00050 0.10767 - D20 1.30159 0.00017 -0.01008 0.02060 -0.02819 1.27340 - D21 -3.03482 0.00021 0.00104 0.01482 -0.02731 -3.06212 - D22 -1.92440 -0.00024 0.01754 -0.01015 0.00388 -1.92052 - D23 0.02238 -0.00020 0.02866 -0.01593 0.00476 0.02714 - D24 2.15409 0.00013 0.02864 0.06433 0.03761 2.19170 - D25 -2.18231 0.00018 0.03976 0.05856 0.03849 -2.14382 - D26 -1.23337 0.00026 -0.02718 -0.06082 -0.03507 -1.26844 - D27 -1.57730 -0.00000 -0.01858 0.01240 -0.47216 -2.04947 - D28 2.99003 0.00044 -0.00894 -0.03680 -0.01800 2.97203 - D29 -1.09689 -0.00015 0.00486 -0.00998 -0.00305 -1.09994 - D30 1.83256 -0.00014 0.00695 -0.01098 -0.00264 1.82992 - D31 -3.12989 -0.00016 -0.00272 -0.00176 -0.00160 -3.13149 - D32 -0.20043 -0.00016 -0.00062 -0.00276 -0.00119 -0.20162 - D33 1.61100 -0.00007 -0.01034 0.00923 -0.00035 1.61065 - D34 -1.75048 -0.00019 -0.02940 -0.04403 -0.02862 -1.77911 - D35 -1.65562 0.00003 -0.00570 0.01366 0.00319 -1.65243 - D36 1.26608 -0.00010 -0.02476 -0.03959 -0.02508 1.24100 - D37 2.99994 0.00029 0.00620 0.00736 0.00543 3.00537 - D38 -0.10206 0.00011 -0.00049 -0.00354 -0.00157 -0.10363 - D39 2.10726 -0.00043 -0.00932 0.01049 0.00045 2.10771 - D40 -1.28321 -0.00030 0.03761 0.07219 0.04352 -1.23969 - D41 -1.88517 0.00012 -0.00310 0.00856 0.00201 -1.88316 - D42 0.41994 -0.00002 0.00340 0.02108 0.00966 0.42960 - D43 2.42023 -0.00028 -0.00106 0.01572 0.00580 2.42603 - D44 -0.97048 -0.00064 0.00267 0.02068 0.00890 -0.96157 - D45 1.49670 0.00005 -0.04867 -0.05076 -0.03956 1.45714 - D46 -2.48138 -0.00008 -0.04216 -0.03824 -0.03190 -2.51328 - D47 -0.48109 -0.00034 -0.04663 -0.04359 -0.03577 -0.51686 - D48 2.41139 -0.00070 -0.04290 -0.03864 -0.03266 2.37873 - D49 0.52388 -0.00010 0.00443 0.02671 0.01229 0.53617 - D50 1.96204 0.00011 -0.00884 -0.02033 -0.01166 1.95038 - D51 -2.02619 -0.00007 -0.00850 -0.03125 -0.01583 -2.04202 - D52 -0.06423 -0.00004 -0.00893 -0.00919 -0.00720 -0.07143 - D53 -2.04358 -0.00003 0.00123 0.00637 0.00300 -2.04058 - D54 -2.29364 0.00007 -0.00651 -0.00278 -0.00369 -2.29733 - D55 -0.00463 0.00005 0.00496 0.00357 0.00336 -0.00127 - D56 -0.25469 0.00015 -0.00277 -0.00558 -0.00332 -0.25802 - D57 -1.96931 -0.00014 -0.01000 -0.01817 -0.01085 -1.98016 - D58 2.40615 0.00019 0.00571 0.01386 0.00809 2.41425 - D59 0.50745 0.00062 0.00528 0.01442 0.00740 0.51486 - D60 2.39651 0.00018 0.00586 0.00813 0.00513 2.40164 - D61 2.41244 0.00010 -0.01272 -0.02611 -0.01578 2.39666 - D62 -1.98169 -0.00034 -0.01213 -0.03240 -0.01806 -1.99975 - D63 3.13625 -0.00019 -0.00856 -0.02384 -0.01282 3.12342 - D64 0.10773 -0.00004 0.00250 0.00604 0.00343 0.11116 - D65 -1.04284 0.00051 0.02910 0.05087 0.03111 -1.01173 - D66 -3.01716 0.00022 0.02446 0.05297 0.03019 -2.98697 - D67 1.88619 0.00039 0.01125 -0.00018 0.00425 1.89044 - D68 -0.08813 0.00010 0.00661 0.00192 0.00334 -0.08479 - D69 -1.04456 0.00014 -0.01710 -0.00015 -0.00676 -1.05132 - D70 -0.72804 0.00020 -0.01727 -0.00305 -0.00793 -0.73597 - D71 1.94549 0.00006 -0.02165 -0.00897 -0.01209 1.93340 - D72 0.06182 -0.00015 -0.01073 -0.00609 -0.00662 0.05520 - D73 0.37834 -0.00009 -0.01090 -0.00899 -0.00779 0.37055 - D74 3.05187 -0.00023 -0.01529 -0.01490 -0.01194 3.03993 - D75 0.73898 -0.00078 -0.01220 -0.03696 -0.01929 0.71969 - D76 -0.15646 0.00005 -0.00116 -0.00737 -0.00336 -0.15982 - D77 -1.37650 -0.00070 -0.00886 -0.01560 -0.00960 -1.38610 - D78 2.46510 -0.00146 -0.01497 -0.05458 -0.02740 2.43770 - D79 -0.72619 -0.00061 -0.00309 0.00752 0.00130 -0.72489 - D80 -1.60506 0.00052 -0.00640 0.00337 -0.00138 -1.60645 - D81 -2.71693 0.00060 0.00045 0.02825 0.01080 -2.70613 - D82 1.89626 -0.00075 -0.01825 -0.04221 -0.02394 1.87232 - D83 0.47989 -0.00059 0.00194 -0.02995 -0.01077 0.46912 - D84 -2.80383 -0.00008 -0.00739 -0.01784 -0.01005 -2.81388 - D85 -0.06521 -0.00078 -0.01643 -0.01535 -0.01221 -0.07742 - D86 2.75974 -0.00004 -0.04676 -0.00508 -0.02044 2.73930 - D87 0.07685 -0.00023 -0.01643 -0.01754 -0.01408 0.06277 - D88 -3.03444 0.00028 -0.00939 -0.00429 -0.00500 -3.03943 - D89 -2.00525 -0.00075 -0.00002 0.02285 0.00924 -1.99601 - D90 2.43663 0.00007 -0.00007 0.00219 0.00089 2.43753 - D91 3.10417 -0.00024 -0.00301 -0.02109 -0.00932 3.09486 - D92 2.14771 0.00011 -0.00886 -0.01119 -0.00792 2.13979 - Item Value Threshold Converged? - Maximum Force 0.003483 0.000450 NO - RMS Force 0.000898 0.000300 NO - Maximum Displacement 0.126848 0.001800 NO - RMS Displacement 0.041136 0.001200 NO - Predicted change in Energy=-6.003142D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:09:58 2024, MaxMem= 13421772800 cpu: 36.8 elap: 2.5 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.240882 3.595038 -0.756222 - 2 1 0 -0.303684 3.656517 -1.040510 - 3 1 0 -1.509350 2.674416 -0.911573 - 4 8 0 -1.563303 0.255608 -0.841383 - 5 1 0 -0.590076 0.435169 -0.745552 - 6 1 0 -1.585973 -0.718052 -0.813179 - 7 8 0 1.154561 0.113594 -0.766345 - 8 1 0 1.683580 0.368014 0.005829 - 9 1 0 1.008320 -0.859193 -0.707495 - 10 8 0 1.152226 -3.951299 1.807784 - 11 1 0 1.773018 -3.550719 2.438726 - 12 1 0 0.626804 -4.581295 2.328332 - 13 8 0 -2.642799 -2.874619 -1.174624 - 14 1 0 -1.689326 -2.931559 -0.956124 - 15 1 0 -3.110857 -3.274274 -0.424726 - 16 8 0 0.132769 -2.510542 -0.529242 - 17 1 0 0.202384 -2.733104 0.421672 - 18 1 0 0.705599 -3.207658 -0.934117 - 19 8 0 1.510741 3.865554 -1.564851 - 20 1 0 2.115388 3.333861 -1.018081 - 21 1 0 1.640812 3.556975 -2.477824 - 22 8 0 -3.295682 1.199935 1.195796 - 23 1 0 -2.693947 0.871947 0.488222 - 24 1 0 -4.196991 1.024500 0.878462 - 25 8 0 -0.908397 6.798244 1.055237 - 26 1 0 -0.235597 6.705844 0.343811 - 27 1 0 -0.838683 7.724109 1.337053 - 28 8 0 -2.879057 4.030014 1.557713 - 29 1 0 -2.264537 4.151926 0.801964 - 30 1 0 -3.076913 3.069040 1.539388 - 31 8 0 1.167064 6.621236 -0.921436 - 32 1 0 1.330692 5.675274 -1.120852 - 33 1 0 1.993733 6.960781 -0.542547 - 34 8 0 1.804676 -4.689089 -0.860763 - 35 1 0 1.874172 -4.647310 0.115164 - 36 1 0 2.712054 -4.640901 -1.196906 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981294 0.000000 - 3 H 0.971470 1.560377 0.000000 - 4 O 3.356040 3.632145 2.420428 0.000000 - 5 H 3.226211 3.247477 2.426284 0.994282 0.000000 - 6 H 4.327249 4.564297 3.394760 0.974332 1.525223 - 7 O 4.225955 3.841087 3.698015 2.722606 1.774148 - 8 H 4.421185 3.982248 4.044245 3.357477 2.395536 - 9 H 4.990135 4.714222 4.343581 2.806056 2.057107 - 10 O 8.321556 8.252959 7.640615 5.664826 5.366213 - 11 H 8.387677 8.268133 7.794276 6.031440 5.622378 - 12 H 8.936171 8.948545 8.228334 6.183793 6.007867 - 13 O 6.633016 6.938673 5.669718 3.327865 3.918223 - 14 H 6.545039 6.732746 5.609040 3.191720 3.547893 - 15 H 7.127001 7.503017 6.179705 3.876672 4.496357 - 16 O 6.262311 6.203588 5.452203 3.259704 3.040806 - 17 H 6.596653 6.574294 5.826564 3.693962 3.468192 - 18 H 7.077931 6.938795 6.285325 4.141344 3.870984 - 19 O 2.880709 1.900202 3.311575 4.796338 4.105146 - 20 H 3.376586 2.440599 3.685775 4.799962 3.974447 - 21 H 3.357010 2.420092 3.627061 4.882962 4.209905 - 22 O 3.710674 4.470784 3.131466 2.836016 3.416724 - 23 H 3.327952 3.975451 2.571301 1.850967 2.477750 - 24 H 4.244813 5.076199 3.626273 3.238113 3.999321 - 25 O 3.694924 3.824694 4.608193 6.843403 6.620642 - 26 H 3.449317 3.349534 4.410312 6.691266 6.374460 - 27 H 4.646804 4.741765 5.568259 7.813397 7.584702 - 28 O 2.868296 3.677337 3.132270 4.661868 4.844314 - 29 H 1.945749 2.735888 2.385277 4.286445 4.360379 - 30 H 2.986220 3.832989 2.936016 3.984281 4.282825 - 31 O 3.870836 3.311621 4.768718 6.926943 6.433188 - 32 H 3.327661 2.598658 4.137002 6.150292 5.593649 - 33 H 4.672967 4.055152 5.548036 7.596128 7.021460 - 34 O 8.826840 8.609683 8.075057 5.982782 5.657396 - 35 H 8.854331 8.662113 8.130811 6.063813 5.713575 - 36 H 9.146070 8.829852 8.450771 6.510059 6.072418 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.864325 0.000000 - 8 H 3.541227 0.969970 0.000000 - 9 H 2.600278 0.985477 1.571891 0.000000 - 10 O 4.982075 4.811393 4.710185 3.988542 0.000000 - 11 H 5.466416 4.907358 4.613399 4.210438 0.971563 - 12 H 5.448864 5.647791 5.568344 4.818283 0.971562 - 13 O 2.428643 4.849336 5.534049 4.196526 4.945323 - 14 H 2.220524 4.170931 4.815498 3.410837 4.093101 - 15 H 3.001738 5.457851 6.036411 4.783324 4.859665 - 16 O 2.499542 2.826016 3.313215 1.877583 2.928612 - 17 H 2.963699 3.228268 3.461762 2.331543 2.075454 - 18 H 3.385863 3.355657 3.824314 2.378716 2.875848 - 19 O 5.582481 3.852489 3.837928 4.828117 8.520938 - 20 H 5.491818 3.369967 3.167192 4.347846 7.873167 - 21 H 5.608836 3.875883 4.042256 4.799651 8.659061 - 22 O 3.261557 4.983452 5.186633 5.136823 6.833274 - 23 H 2.334383 4.118258 4.432763 4.258328 6.308565 - 24 H 3.565887 5.672234 5.981101 5.758369 7.364533 - 25 O 7.774625 7.229004 7.011952 8.088100 10.971107 - 26 H 7.633897 6.828085 6.630653 7.738369 10.846381 - 27 H 8.743685 8.143539 7.889620 9.014691 11.853289 - 28 O 5.462355 6.083557 6.052788 6.644337 8.945118 - 29 H 5.175502 5.518871 5.526250 6.172630 8.851452 - 30 H 4.701015 5.653003 5.684157 6.096608 8.200173 - 31 O 7.839393 6.509501 6.342665 7.485171 10.919129 - 32 H 7.033934 5.575749 5.436998 6.555459 10.063780 - 33 H 8.476558 6.902048 6.622801 7.883542 11.194003 - 34 O 5.221867 4.847405 5.132245 3.914816 2.844498 - 35 H 5.317283 4.895009 5.020135 3.971940 1.967384 - 36 H 5.831726 5.021593 5.252957 4.176548 3.454964 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.545341 0.000000 - 13 O 5.745681 5.086625 0.000000 - 14 H 4.888373 4.344392 0.979845 0.000000 - 15 H 5.668157 4.822628 0.970128 1.555824 0.000000 - 16 O 3.547002 3.563400 2.872777 1.918205 3.333964 - 17 H 2.684006 2.689107 3.265464 2.348675 3.462199 - 18 H 3.554313 3.540715 3.373504 2.410888 3.850877 - 19 O 8.431994 9.342776 7.926797 7.537355 8.581153 - 20 H 7.711302 8.721472 7.823688 7.330428 8.445896 - 21 H 8.643452 9.505724 7.836649 7.450266 8.570853 - 22 O 7.057287 7.077511 4.758900 4.927512 4.762225 - 23 H 6.581657 6.644640 4.099321 4.190710 4.265962 - 24 H 7.681670 7.536317 4.672666 5.030357 4.621411 - 25 O 10.779845 11.552988 10.076940 9.966167 10.416176 - 26 H 10.659282 11.492675 9.994276 9.832736 10.414438 - 27 H 11.625679 12.431945 11.040670 10.932772 11.367984 - 28 O 8.937869 9.329499 7.429363 7.496555 7.572081 - 29 H 8.849383 9.325170 7.309057 7.321031 7.574263 - 30 H 8.255414 8.536252 6.548390 6.645312 6.640522 - 31 O 10.729704 11.676882 10.234766 9.970760 10.792054 - 32 H 9.898747 10.843871 9.428266 9.122786 10.015306 - 33 H 10.928328 11.972050 10.891835 10.563824 11.437966 - 34 O 3.490490 3.401372 4.813610 3.912295 5.133643 - 35 H 2.571320 2.541338 5.020859 4.097558 5.198772 - 36 H 3.910001 4.096233 5.638679 4.727787 6.030773 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979090 0.000000 - 18 H 0.988954 1.522035 0.000000 - 19 O 6.604989 7.014296 7.146776 0.000000 - 20 H 6.190863 6.522311 6.692237 0.973269 0.000000 - 21 H 6.548735 7.073984 7.001280 0.972450 1.551081 - 22 O 5.338320 5.320200 6.322472 6.150479 6.223711 - 23 H 4.524022 4.624884 5.497557 5.554835 5.608893 - 24 H 5.764110 5.803684 6.725474 6.827852 6.983992 - 25 O 9.499899 9.616748 10.328630 4.617117 5.044192 - 26 H 9.264971 9.449425 10.039745 3.841866 4.330375 - 27 H 10.448677 10.548699 11.271493 5.369291 5.792018 - 28 O 7.497022 7.518353 8.452389 5.389600 5.662494 - 29 H 7.204696 7.323521 8.123987 4.465036 4.813059 - 30 H 6.761141 6.757807 7.734505 5.596187 5.794029 - 31 O 9.198529 9.499380 9.839729 2.850593 3.422790 - 32 H 8.294131 8.622835 8.906857 1.872069 2.471543 - 33 H 9.652426 9.905052 10.257182 3.295273 3.659984 - 34 O 2.766089 2.835111 1.846073 8.588600 8.030506 - 35 H 2.830817 2.559885 2.130529 8.684664 8.064833 - 36 H 3.411293 3.543716 2.479739 8.598738 7.999051 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.589392 0.000000 - 23 H 5.898893 0.985049 0.000000 - 24 H 7.194305 0.971512 1.560353 0.000000 - 25 O 5.430176 6.087689 6.215359 6.646970 0.000000 - 26 H 4.625788 6.356496 6.332353 6.946665 0.983527 - 27 H 6.169780 6.972922 7.149451 7.508215 0.970312 - 28 O 6.077709 2.883385 3.339381 3.351334 3.434979 - 29 H 5.134464 3.151605 3.322813 3.677094 2.984336 - 30 H 6.215545 1.912975 2.465529 2.423126 4.340947 - 31 O 3.469362 7.334118 7.067451 7.958402 2.871604 - 32 H 2.534707 6.840969 6.469837 7.495480 3.318124 - 33 H 3.931380 8.011685 7.753111 8.693892 3.316880 - 34 O 8.404720 8.057523 7.278907 8.466995 11.957870 - 35 H 8.607459 7.879431 7.174196 8.343326 11.816393 - 36 H 8.366211 8.713970 7.902910 9.172722 12.207942 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.545026 0.000000 - 28 O 3.952406 4.225891 0.000000 - 29 H 3.293782 3.883281 0.981660 0.000000 - 30 H 4.767476 5.169166 0.981301 1.541555 0.000000 - 31 O 1.890890 3.215606 5.406636 4.565466 6.056822 - 32 H 2.379196 3.865903 5.253911 4.352411 5.770296 - 33 H 2.412578 3.483984 6.061730 5.275437 6.722466 - 34 O 11.638652 12.880420 10.188677 9.873535 9.475189 - 35 H 11.549785 12.724175 9.998505 9.748188 9.278132 - 36 H 11.824173 13.111909 10.678633 10.299307 10.022108 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980502 0.000000 - 33 H 0.970686 1.557751 0.000000 - 34 O 11.328446 10.378455 11.655749 0.000000 - 35 H 11.338196 10.410517 11.627325 0.979290 0.000000 - 36 H 11.370954 10.408526 11.642302 0.968839 1.556796 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.39D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.661612 -0.363198 0.803633 - 2 1 0 2.635595 0.617534 0.782983 - 3 1 0 1.766744 -0.651004 1.048850 - 4 8 0 -0.636513 -0.938547 1.036752 - 5 1 0 -0.543350 -0.030891 0.641685 - 6 1 0 -1.603829 -1.055180 1.032224 - 7 8 0 -1.019612 1.598692 0.126677 - 8 1 0 -0.803709 1.883082 -0.775182 - 9 1 0 -1.974641 1.355662 0.131232 - 10 8 0 -5.035264 0.438766 -2.256309 - 11 1 0 -4.683769 0.866735 -3.054574 - 12 1 0 -5.609224 -0.275734 -2.578786 - 13 8 0 -3.661837 -2.135272 1.736716 - 14 1 0 -3.800900 -1.305286 1.234838 - 15 1 0 -4.008620 -2.846012 1.174810 - 16 8 0 -3.538860 0.324972 0.258566 - 17 1 0 -3.754732 0.076757 -0.663609 - 18 1 0 -4.289381 0.930730 0.477211 - 19 8 0 2.675198 2.516172 0.716829 - 20 1 0 2.098596 2.872148 0.018214 - 21 1 0 2.344745 2.894537 1.549475 - 22 8 0 0.484316 -3.125428 -0.378974 - 23 1 0 0.095021 -2.365832 0.112742 - 24 1 0 0.386047 -3.896062 0.204379 - 25 8 0 5.844953 -0.324806 -1.071821 - 26 1 0 5.683895 0.524178 -0.602127 - 27 1 0 6.764381 -0.263848 -1.375865 - 28 8 0 3.270247 -2.591785 -0.896391 - 29 1 0 3.327271 -1.765230 -0.369883 - 30 1 0 2.330618 -2.858741 -0.802672 - 31 8 0 5.458457 2.236271 0.168184 - 32 1 0 4.499224 2.368933 0.321997 - 33 1 0 5.727607 2.931757 -0.453176 - 34 8 0 -5.861963 1.817030 0.090631 - 35 1 0 -5.814244 1.584427 -0.859436 - 36 1 0 -5.899210 2.784404 0.128719 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5275142 0.1480966 0.1292932 - Leave Link 202 at Mon Mar 18 18:09:58 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 822.1734268106 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3418 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.26D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 204 - GePol: Fraction of low-weight points (<1% of avg) = 5.97% - GePol: Cavity surface area = 418.826 Ang**2 - GePol: Cavity volume = 370.080 Ang**3 - Leave Link 301 at Mon Mar 18 18:09:58 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.13D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:09:59 2024, MaxMem= 13421772800 cpu: 10.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:09:59 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999990 0.003563 -0.001132 0.002534 Ang= 0.52 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.438261219686 - Leave Link 401 at Mon Mar 18 18:10:00 2024, MaxMem= 13421772800 cpu: 28.1 elap: 1.1 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35048172. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 887. - Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3025 1005. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 887. - Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3015 1003. - E= -917.238748985229 - DIIS: error= 8.63D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.238748985229 IErMin= 1 ErrMin= 8.63D-04 - ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-04 BMatP= 6.90D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - RMSDP=1.58D-04 MaxDP=4.75D-03 OVMax= 7.84D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.58D-04 CP: 1.00D+00 - E= -917.239811095639 Delta-E= -0.001062110410 Rises=F Damp=F - DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.239811095639 IErMin= 2 ErrMin= 1.18D-04 - ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 6.90D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 - Coeff-Com: -0.435D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.434D-01 0.104D+01 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.68D-05 MaxDP=8.21D-04 DE=-1.06D-03 OVMax= 1.12D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.38D-05 CP: 1.00D+00 1.08D+00 - E= -917.239812553152 Delta-E= -0.000001457513 Rises=F Damp=F - DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.239812553152 IErMin= 2 ErrMin= 1.18D-04 - ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.14D-05 - IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 - Coeff-Com: -0.412D-01 0.620D+00 0.421D+00 - Coeff-En: 0.000D+00 0.465D+00 0.535D+00 - Coeff: -0.175D-01 0.531D+00 0.487D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.18D-05 MaxDP=6.54D-04 DE=-1.46D-06 OVMax= 7.05D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 9.03D-06 CP: 1.00D+00 1.08D+00 6.94D-01 - E= -917.239825494685 Delta-E= -0.000012941533 Rises=F Damp=F - DIIS: error= 4.62D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.239825494685 IErMin= 4 ErrMin= 4.62D-05 - ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.14D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-01 0.103D+00 0.242D+00 0.666D+00 - Coeff: -0.109D-01 0.103D+00 0.242D+00 0.666D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.89D-06 MaxDP=1.34D-04 DE=-1.29D-05 OVMax= 1.56D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 1.00D+00 1.09D+00 7.83D-01 8.41D-01 - E= -917.239826529170 Delta-E= -0.000001034485 Rises=F Damp=F - DIIS: error= 7.34D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.239826529170 IErMin= 5 ErrMin= 7.34D-06 - ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 1.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.246D-02 0.117D-01 0.817D-01 0.288D+00 0.621D+00 - Coeff: -0.246D-02 0.117D-01 0.817D-01 0.288D+00 0.621D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=5.78D-07 MaxDP=3.15D-05 DE=-1.03D-06 OVMax= 3.34D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.35D-07 CP: 1.00D+00 1.09D+00 7.89D-01 8.63D-01 7.77D-01 - E= -917.239826544150 Delta-E= -0.000000014980 Rises=F Damp=F - DIIS: error= 3.91D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.239826544150 IErMin= 6 ErrMin= 3.91D-06 - ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 2.73D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.488D-03-0.984D-02 0.396D-02 0.435D-01 0.366D+00 0.596D+00 - Coeff: 0.488D-03-0.984D-02 0.396D-02 0.435D-01 0.366D+00 0.596D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=2.05D-07 MaxDP=1.09D-05 DE=-1.50D-08 OVMax= 1.13D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.52D-08 CP: 1.00D+00 1.09D+00 7.92D-01 8.69D-01 8.41D-01 - CP: 6.45D-01 - E= -917.239826549546 Delta-E= -0.000000005396 Rises=F Damp=F - DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.239826549546 IErMin= 7 ErrMin= 1.31D-07 - ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 7.46D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.164D-03-0.300D-02 0.436D-03 0.999D-02 0.101D+00 0.170D+00 - Coeff-Com: 0.722D+00 - Coeff: 0.164D-03-0.300D-02 0.436D-03 0.999D-02 0.101D+00 0.170D+00 - Coeff: 0.722D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.85D-08 MaxDP=9.45D-07 DE=-5.40D-09 OVMax= 1.12D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.71D-08 CP: 1.00D+00 1.09D+00 7.92D-01 8.69D-01 8.45D-01 - CP: 6.52D-01 9.71D-01 - E= -917.239826549556 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.239826549556 IErMin= 8 ErrMin= 1.28D-07 - ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.343D-04-0.532D-03-0.227D-03 0.429D-03 0.137D-01 0.249D-01 - Coeff-Com: 0.440D+00 0.522D+00 - Coeff: 0.343D-04-0.532D-03-0.227D-03 0.429D-03 0.137D-01 0.249D-01 - Coeff: 0.440D+00 0.522D+00 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=8.20D-09 MaxDP=5.23D-07 DE=-1.05D-11 OVMax= 6.11D-07 - - Error on total polarization charges = 0.01844 - SCF Done: E(RB3LYP) = -917.239826550 A.U. after 8 cycles - NFock= 8 Conv=0.82D-08 -V/T= 2.0095 - KE= 9.086514863392D+02 PE=-3.808177684153D+03 EE= 1.160112944454D+03 - Leave Link 502 at Mon Mar 18 18:10:13 2024, MaxMem= 13421772800 cpu: 335.6 elap: 13.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 277 - Leave Link 701 at Mon Mar 18 18:10:15 2024, MaxMem= 13421772800 cpu: 40.0 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:10:15 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:10:17 2024, MaxMem= 13421772800 cpu: 57.0 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.30871911D+00 5.46342484D+00-2.68608998D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000610633 -0.000492587 -0.001227819 - 2 1 -0.001604876 -0.001040985 0.000616882 - 3 1 0.000380083 -0.000144885 -0.001485825 - 4 8 0.007160250 0.002545259 0.004028545 - 5 1 -0.005647125 -0.000090896 -0.000990265 - 6 1 -0.007030277 -0.000247935 -0.002455551 - 7 8 0.001877553 0.000663596 -0.001795388 - 8 1 -0.000397208 -0.001484995 0.000589196 - 9 1 0.000625311 -0.000322236 0.001952610 - 10 8 0.000159137 0.000375642 -0.000882002 - 11 1 -0.000257322 -0.000100413 0.000128902 - 12 1 -0.000087585 0.000045963 0.000152828 - 13 8 0.000397103 0.001601502 0.000127014 - 14 1 0.001358182 -0.000691152 0.000322986 - 15 1 0.000526537 0.000236174 -0.000262558 - 16 8 0.001388245 -0.001456239 0.001084156 - 17 1 0.000424042 0.000345046 0.000289918 - 18 1 -0.000726991 0.000501314 -0.000616729 - 19 8 0.000114474 -0.001362017 0.001522923 - 20 1 -0.001153896 0.000748404 -0.001467049 - 21 1 0.000161183 0.000886372 0.000690593 - 22 8 -0.001651520 -0.000194501 0.001189102 - 23 1 0.000438223 -0.001393649 -0.001292992 - 24 1 0.001735292 0.000226600 -0.000167623 - 25 8 0.002330138 0.001520042 -0.001370210 - 26 1 0.000212562 0.000761729 0.000471946 - 27 1 -0.000659647 -0.000624886 -0.000065391 - 28 8 0.000023766 -0.001570386 -0.000900982 - 29 1 -0.001453844 0.000001949 0.003433259 - 30 1 0.000678864 0.000808602 -0.001344654 - 31 8 -0.001290541 0.000328160 0.001350802 - 32 1 0.001774633 0.000540295 -0.001393107 - 33 1 -0.000342022 -0.000863168 -0.000404209 - 34 8 -0.000675849 0.000414117 0.000628987 - 35 1 -0.000449667 -0.000465048 0.000542412 - 36 1 0.001052157 -0.000004788 -0.001000708 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007160250 RMS 0.001564544 - Leave Link 716 at Mon Mar 18 18:10:17 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003967296 RMS 0.000714465 - Search for a local minimum. - Step number 38 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .71446D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 37 38 - DE= -6.08D-04 DEPred=-6.00D-04 R= 1.01D+00 - TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D+00 1.5559D+00 - Trust test= 1.01D+00 RLast= 5.19D-01 DXMaxT set to 3.00D+00 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 - ITU= 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Eigenvalues --- 0.00008 0.00032 0.00063 0.00248 0.00330 - Eigenvalues --- 0.00368 0.00446 0.00536 0.00574 0.00613 - Eigenvalues --- 0.00618 0.00694 0.00708 0.00786 0.00847 - Eigenvalues --- 0.00920 0.01073 0.01103 0.01304 0.01413 - Eigenvalues --- 0.01420 0.01521 0.01597 0.01852 0.01956 - Eigenvalues --- 0.02161 0.02258 0.02636 0.02841 0.02884 - Eigenvalues --- 0.03312 0.03788 0.03913 0.04146 0.04492 - Eigenvalues --- 0.04748 0.05020 0.05142 0.05510 0.05850 - Eigenvalues --- 0.06136 0.06244 0.06382 0.06553 0.07174 - Eigenvalues --- 0.07286 0.08458 0.08663 0.08810 0.09124 - Eigenvalues --- 0.09704 0.10282 0.10729 0.11585 0.12026 - Eigenvalues --- 0.12740 0.12975 0.13753 0.14168 0.14296 - Eigenvalues --- 0.14487 0.15194 0.15549 0.15979 0.16026 - Eigenvalues --- 0.16079 0.16138 0.16313 0.16579 0.17084 - Eigenvalues --- 0.17917 0.18080 0.19404 0.20570 0.23328 - Eigenvalues --- 0.26273 0.39209 0.41004 0.41273 0.43248 - Eigenvalues --- 0.44377 0.49017 0.49213 0.50439 0.51054 - Eigenvalues --- 0.51572 0.52900 0.53112 0.53280 0.53310 - Eigenvalues --- 0.53369 0.53433 0.53498 0.53663 0.53889 - Eigenvalues --- 0.54266 0.54975 0.58233 0.60907 0.62390 - Eigenvalues --- 0.67007 1.61588 - Eigenvalue 1 is 8.11D-05 Eigenvector: - D27 D16 D21 D20 D25 - 1 0.98840 0.06564 -0.06328 -0.05652 -0.02562 - R36 D5 R15 R16 D2 - 1 -0.02235 -0.02223 -0.02147 -0.02143 0.02103 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 - RFO step: Lambda=-1.62970494D-03. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.08D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3539001652D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 2.99D-03 Info= 0 Equed=N FErr= 4.54D-14 BErr= 8.54D-18 - Old DIIS coefficients: 4.95556 -3.95556 - DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 - New curvilinear step failed, DQL= 6.20D+00 SP=-6.25D-02. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.21D+00 SP=-7.16D-02. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.21D+00 SP=-8.06D-02. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.21D+00 SP=-9.07D-02. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.22D+00 SP=-1.00D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01002924 RMS(Int)= 0.15697783 - New curvilinear step failed, DQL= 5.38D+00 SP=-4.11D-03. - ITry= 6 IFail=1 DXMaxC= 3.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00969066 RMS(Int)= 0.15682560 - Iteration 2 RMS(Cart)= 0.00029177 RMS(Int)= 0.15675746 - Iteration 3 RMS(Cart)= 0.00028790 RMS(Int)= 0.15669008 - Iteration 4 RMS(Cart)= 0.00028409 RMS(Int)= 0.15662345 - Iteration 5 RMS(Cart)= 0.00028032 RMS(Int)= 0.15655757 - Iteration 6 RMS(Cart)= 0.00027658 RMS(Int)= 0.15649241 - Iteration 7 RMS(Cart)= 0.00027285 RMS(Int)= 0.15642798 - Iteration 8 RMS(Cart)= 0.00026911 RMS(Int)= 0.15636425 - Iteration 9 RMS(Cart)= 0.00026531 RMS(Int)= 0.15630118 - Iteration 10 RMS(Cart)= 0.00026132 RMS(Int)= 0.15623866 - Iteration 11 RMS(Cart)= 0.00025683 RMS(Int)= 0.15617563 - Iteration 12 RMS(Cart)= 0.00024956 RMS(Int)= 0.40619608 - Iteration 13 RMS(Cart)= 0.07793497 RMS(Int)= 0.39995731 - Iteration 14 RMS(Cart)= 0.00675323 RMS(Int)= 0.37575003 - Iteration 15 RMS(Cart)= 0.00407686 RMS(Int)= 0.34943230 - Iteration 16 RMS(Cart)= 0.00205485 RMS(Int)= 0.32364629 - Iteration 17 RMS(Cart)= 0.00110357 RMS(Int)= 0.30262197 - Iteration 18 RMS(Cart)= 0.00043571 RMS(Int)= 0.29468089 - Iteration 19 RMS(Cart)= 0.00019074 RMS(Int)= 0.29144560 - Iteration 20 RMS(Cart)= 0.00015231 RMS(Int)= 0.28886626 - Iteration 21 RMS(Cart)= 0.00013804 RMS(Int)= 0.28652141 - Iteration 22 RMS(Cart)= 0.00013047 RMS(Int)= 0.28428329 - Iteration 23 RMS(Cart)= 0.00012613 RMS(Int)= 0.28209525 - Iteration 24 RMS(Cart)= 0.00012332 RMS(Int)= 0.27992357 - Iteration 25 RMS(Cart)= 0.00012049 RMS(Int)= 0.27774072 - Iteration 26 RMS(Cart)= 0.00012019 RMS(Int)= 0.27551310 - Iteration 27 RMS(Cart)= 0.00011932 RMS(Int)= 0.27318720 - Iteration 28 RMS(Cart)= 0.00011890 RMS(Int)= 0.27063820 - Iteration 29 RMS(Cart)= 0.00013497 RMS(Int)= 0.26589219 - Iteration 30 RMS(Cart)= 0.00012081 RMS(Int)= 0.16331841 - Iteration 31 RMS(Cart)= 0.00009039 RMS(Int)= 0.15944804 - Iteration 32 RMS(Cart)= 0.00038883 RMS(Int)= 0.27113797 - Iteration 33 RMS(Cart)= 0.00013629 RMS(Int)= 0.26886950 - Iteration 34 RMS(Cart)= 0.00013472 RMS(Int)= 0.26646381 - Iteration 35 RMS(Cart)= 0.00013366 RMS(Int)= 0.26372071 - Iteration 36 RMS(Cart)= 0.00013641 RMS(Int)= 0.25956325 - Iteration 37 RMS(Cart)= 0.00013469 RMS(Int)= 0.16344117 - Iteration 38 RMS(Cart)= 0.00038357 RMS(Int)= 0.26085063 - Iteration 39 RMS(Cart)= 0.00015252 RMS(Int)= 0.25836735 - Iteration 40 RMS(Cart)= 0.00015010 RMS(Int)= 0.25541259 - Iteration 41 RMS(Cart)= 0.00013075 RMS(Int)= 0.25168065 - Iteration 42 RMS(Cart)= 0.00015121 RMS(Int)= 0.16693914 - Iteration 43 RMS(Cart)= 0.00036325 RMS(Int)= 0.25259591 - Iteration 44 RMS(Cart)= 0.00016573 RMS(Int)= 0.24976708 - Iteration 45 RMS(Cart)= 0.00016285 RMS(Int)= 0.24492594 - Iteration 46 RMS(Cart)= 0.00011185 RMS(Int)= 0.24235913 - Iteration 47 RMS(Cart)= 0.00016503 RMS(Int)= 0.17289480 - Iteration 48 RMS(Cart)= 0.00028433 RMS(Int)= 0.24163903 - Iteration 49 RMS(Cart)= 0.00017701 RMS(Int)= 0.23230879 - Iteration 50 RMS(Cart)= 0.00029784 RMS(Int)= 0.23009404 - Iteration 51 RMS(Cart)= 0.00010601 RMS(Int)= 0.22691093 - Iteration 52 RMS(Cart)= 0.00010678 RMS(Int)= 0.22263637 - Iteration 53 RMS(Cart)= 0.00167633 RMS(Int)= 0.21692262 - Iteration 54 RMS(Cart)= 0.00016649 RMS(Int)= 0.17740863 - Iteration 55 RMS(Cart)= 0.00015617 RMS(Int)= 0.17501098 - Iteration 56 RMS(Cart)= 0.00015827 RMS(Int)= 0.22370347 - Iteration 57 RMS(Cart)= 0.00014917 RMS(Int)= 0.15949962 - Iteration 58 RMS(Cart)= 0.00063842 RMS(Int)= 0.15757061 - Iteration 59 RMS(Cart)= 0.00012408 RMS(Int)= 0.15480869 - Iteration 60 RMS(Cart)= 0.00181793 RMS(Int)= 0.14115561 - Iteration 61 RMS(Cart)= 0.00015233 RMS(Int)= 0.13885097 - Iteration 62 RMS(Cart)= 0.00015301 RMS(Int)= 0.13659808 - Iteration 63 RMS(Cart)= 0.00015038 RMS(Int)= 0.13436994 - Iteration 64 RMS(Cart)= 0.00014903 RMS(Int)= 0.13214658 - Iteration 65 RMS(Cart)= 0.00014480 RMS(Int)= 0.12989356 - New curvilinear step failed, DQL= 5.43D+00 SP=-8.45D-01. - ITry= 7 IFail=1 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00920050 RMS(Int)= 0.15649770 - Iteration 2 RMS(Cart)= 0.00002534 RMS(Int)= 0.15649170 - Iteration 3 RMS(Cart)= 0.00002520 RMS(Int)= 0.15648572 - Iteration 4 RMS(Cart)= 0.00002504 RMS(Int)= 0.15647979 - Iteration 5 RMS(Cart)= 0.00002489 RMS(Int)= 0.15647388 - Iteration 6 RMS(Cart)= 0.00002475 RMS(Int)= 0.15646802 - Iteration 7 RMS(Cart)= 0.00002449 RMS(Int)= 0.15646221 - Iteration 8 RMS(Cart)= 0.00002434 RMS(Int)= 0.15645643 - Iteration 9 RMS(Cart)= 0.00002420 RMS(Int)= 0.15645069 - Iteration 10 RMS(Cart)= 0.00002406 RMS(Int)= 0.15644498 - Iteration 11 RMS(Cart)= 0.00002391 RMS(Int)= 0.15643930 - Iteration 12 RMS(Cart)= 0.00002377 RMS(Int)= 0.15643366 - Iteration 13 RMS(Cart)= 0.00002363 RMS(Int)= 0.15642805 - Iteration 14 RMS(Cart)= 0.00002349 RMS(Int)= 0.15642247 - Iteration 15 RMS(Cart)= 0.00002335 RMS(Int)= 0.15641693 - Iteration 16 RMS(Cart)= 0.00002321 RMS(Int)= 0.15641142 - Iteration 17 RMS(Cart)= 0.00002307 RMS(Int)= 0.15640594 - Iteration 18 RMS(Cart)= 0.00002294 RMS(Int)= 0.15640049 - Iteration 19 RMS(Cart)= 0.00002280 RMS(Int)= 0.15639507 - Iteration 20 RMS(Cart)= 0.00002267 RMS(Int)= 0.15638969 - Iteration 21 RMS(Cart)= 0.00002253 RMS(Int)= 0.15638433 - Iteration 22 RMS(Cart)= 0.00002240 RMS(Int)= 0.15637901 - Iteration 23 RMS(Cart)= 0.00002227 RMS(Int)= 0.15637372 - Iteration 24 RMS(Cart)= 0.00002214 RMS(Int)= 0.15636845 - Iteration 25 RMS(Cart)= 0.00002201 RMS(Int)= 0.15636322 - Iteration 26 RMS(Cart)= 0.00002188 RMS(Int)= 0.15635802 - Iteration 27 RMS(Cart)= 0.00002175 RMS(Int)= 0.15635285 - Iteration 28 RMS(Cart)= 0.00002162 RMS(Int)= 0.15634770 - Iteration 29 RMS(Cart)= 0.00002150 RMS(Int)= 0.15634259 - Iteration 30 RMS(Cart)= 0.00002137 RMS(Int)= 0.15633751 - Iteration 31 RMS(Cart)= 0.00002125 RMS(Int)= 0.15633245 - Iteration 32 RMS(Cart)= 0.00002112 RMS(Int)= 0.15632743 - Iteration 33 RMS(Cart)= 0.00002100 RMS(Int)= 0.15632243 - Iteration 34 RMS(Cart)= 0.00002088 RMS(Int)= 0.15631746 - Iteration 35 RMS(Cart)= 0.00002076 RMS(Int)= 0.15631252 - Iteration 36 RMS(Cart)= 0.00002063 RMS(Int)= 0.15630761 - Iteration 37 RMS(Cart)= 0.00002051 RMS(Int)= 0.15630272 - Iteration 38 RMS(Cart)= 0.00002040 RMS(Int)= 0.15629787 - Iteration 39 RMS(Cart)= 0.00002028 RMS(Int)= 0.15629304 - Iteration 40 RMS(Cart)= 0.00002016 RMS(Int)= 0.15628824 - Iteration 41 RMS(Cart)= 0.00002004 RMS(Int)= 0.15628346 - Iteration 42 RMS(Cart)= 0.00001993 RMS(Int)= 0.15627872 - Iteration 43 RMS(Cart)= 0.00001981 RMS(Int)= 0.15627400 - Iteration 44 RMS(Cart)= 0.00001970 RMS(Int)= 0.15626930 - Iteration 45 RMS(Cart)= 0.00001958 RMS(Int)= 0.15626464 - Iteration 46 RMS(Cart)= 0.00001947 RMS(Int)= 0.15626000 - Iteration 47 RMS(Cart)= 0.00001936 RMS(Int)= 0.15625539 - Iteration 48 RMS(Cart)= 0.00001924 RMS(Int)= 0.15625080 - Iteration 49 RMS(Cart)= 0.00001913 RMS(Int)= 0.15624624 - Iteration 50 RMS(Cart)= 0.00001902 RMS(Int)= 0.15624170 - Iteration 51 RMS(Cart)= 0.00001891 RMS(Int)= 0.15623719 - Iteration 52 RMS(Cart)= 0.00001880 RMS(Int)= 0.15623271 - Iteration 53 RMS(Cart)= 0.00001870 RMS(Int)= 0.15622825 - Iteration 54 RMS(Cart)= 0.00001859 RMS(Int)= 0.15622382 - Iteration 55 RMS(Cart)= 0.00001848 RMS(Int)= 0.15621941 - Iteration 56 RMS(Cart)= 0.00001837 RMS(Int)= 0.15621502 - Iteration 57 RMS(Cart)= 0.00001827 RMS(Int)= 0.15621067 - Iteration 58 RMS(Cart)= 0.00001816 RMS(Int)= 0.15620633 - Iteration 59 RMS(Cart)= 0.00001806 RMS(Int)= 0.15620202 - Iteration 60 RMS(Cart)= 0.00001795 RMS(Int)= 0.15619774 - Iteration 61 RMS(Cart)= 0.00001785 RMS(Int)= 0.15619348 - Iteration 62 RMS(Cart)= 0.00001775 RMS(Int)= 0.15618924 - Iteration 63 RMS(Cart)= 0.00001765 RMS(Int)= 0.15618503 - Iteration 64 RMS(Cart)= 0.00001754 RMS(Int)= 0.15618084 - Iteration 65 RMS(Cart)= 0.00001744 RMS(Int)= 0.15617667 - Iteration 66 RMS(Cart)= 0.00001734 RMS(Int)= 0.15617253 - Iteration 67 RMS(Cart)= 0.00001724 RMS(Int)= 0.15616841 - Iteration 68 RMS(Cart)= 0.00001714 RMS(Int)= 0.15616432 - Iteration 69 RMS(Cart)= 0.00001704 RMS(Int)= 0.15616025 - Iteration 70 RMS(Cart)= 0.00001695 RMS(Int)= 0.15615620 - Iteration 71 RMS(Cart)= 0.00001685 RMS(Int)= 0.15615217 - Iteration 72 RMS(Cart)= 0.00001675 RMS(Int)= 0.15614817 - Iteration 73 RMS(Cart)= 0.00001665 RMS(Int)= 0.15614419 - Iteration 74 RMS(Cart)= 0.00001656 RMS(Int)= 0.15614023 - Iteration 75 RMS(Cart)= 0.00001646 RMS(Int)= 0.15613630 - Iteration 76 RMS(Cart)= 0.00001636 RMS(Int)= 0.15613239 - Iteration 77 RMS(Cart)= 0.00001627 RMS(Int)= 0.15612850 - Iteration 78 RMS(Cart)= 0.00001617 RMS(Int)= 0.15612463 - Iteration 79 RMS(Cart)= 0.00001608 RMS(Int)= 0.15612079 - Iteration 80 RMS(Cart)= 0.00001598 RMS(Int)= 0.15611696 - Iteration 81 RMS(Cart)= 0.00001589 RMS(Int)= 0.15611316 - Iteration 82 RMS(Cart)= 0.00001579 RMS(Int)= 0.15610939 - Iteration 83 RMS(Cart)= 0.00001570 RMS(Int)= 0.15610563 - Iteration 84 RMS(Cart)= 0.00001560 RMS(Int)= 0.15610190 - Iteration 85 RMS(Cart)= 0.00001550 RMS(Int)= 0.15609819 - Iteration 86 RMS(Cart)= 0.00001541 RMS(Int)= 0.15609450 - Iteration 87 RMS(Cart)= 0.00001531 RMS(Int)= 0.15609083 - Iteration 88 RMS(Cart)= 0.00001521 RMS(Int)= 0.15608719 - Iteration 89 RMS(Cart)= 0.00001510 RMS(Int)= 0.15608357 - Iteration 90 RMS(Cart)= 0.00001499 RMS(Int)= 0.15607997 - Iteration 91 RMS(Cart)= 0.00001489 RMS(Int)= 0.15607639 - Iteration 92 RMS(Cart)= 0.00001471 RMS(Int)= 0.15607269 - Iteration 93 RMS(Cart)= 0.00001471 RMS(Int)= 0.40901255 - Iteration 94 RMS(Cart)= 0.07584925 RMS(Int)= 0.40319991 - Iteration 95 RMS(Cart)= 0.00620310 RMS(Int)= 0.37953024 - Iteration 96 RMS(Cart)= 0.00403424 RMS(Int)= 0.35318001 - Iteration 97 RMS(Cart)= 0.00203386 RMS(Int)= 0.32728937 - Iteration 98 RMS(Cart)= 0.00110255 RMS(Int)= 0.30542247 - Iteration 99 RMS(Cart)= 0.00046455 RMS(Int)= 0.29620847 - Iteration100 RMS(Cart)= 0.00018280 RMS(Int)= 0.29293877 - New curvilinear step not converged. - ITry= 8 IFail=1 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00869409 RMS(Int)= 0.39957790 - Iteration 2 RMS(Cart)= 0.07421390 RMS(Int)= 0.39114199 - Iteration 3 RMS(Cart)= 0.00659191 RMS(Int)= 0.36687268 - Iteration 4 RMS(Cart)= 0.00370332 RMS(Int)= 0.34198154 - Iteration 5 RMS(Cart)= 0.00194386 RMS(Int)= 0.31863109 - Iteration 6 RMS(Cart)= 0.00097160 RMS(Int)= 0.30168811 - Iteration 7 RMS(Cart)= 0.00033280 RMS(Int)= 0.29580523 - Iteration 8 RMS(Cart)= 0.00017891 RMS(Int)= 0.29269669 - Iteration 9 RMS(Cart)= 0.00014461 RMS(Int)= 0.29015913 - Iteration 10 RMS(Cart)= 0.00013097 RMS(Int)= 0.28782822 - Iteration 11 RMS(Cart)= 0.00012356 RMS(Int)= 0.28559397 - Iteration 12 RMS(Cart)= 0.00011877 RMS(Int)= 0.28340759 - Iteration 13 RMS(Cart)= 0.00011509 RMS(Int)= 0.28123374 - Iteration 14 RMS(Cart)= 0.00011314 RMS(Int)= 0.27904650 - Iteration 15 RMS(Cart)= 0.00011105 RMS(Int)= 0.27681655 - Iteration 16 RMS(Cart)= 0.00010944 RMS(Int)= 0.27448245 - Iteration 17 RMS(Cart)= 0.00010791 RMS(Int)= 0.27191607 - Iteration 18 RMS(Cart)= 0.00011782 RMS(Int)= 0.26726917 - Iteration 19 RMS(Cart)= 0.00011148 RMS(Int)= 0.16726498 - Iteration 20 RMS(Cart)= 0.00008989 RMS(Int)= 0.16330974 - Iteration 21 RMS(Cart)= 0.00025228 RMS(Int)= 0.27250121 - Iteration 22 RMS(Cart)= 0.00011911 RMS(Int)= 0.27014945 - Iteration 23 RMS(Cart)= 0.00011899 RMS(Int)= 0.26752433 - Iteration 24 RMS(Cart)= 0.00011972 RMS(Int)= 0.26306182 - Iteration 25 RMS(Cart)= 0.00011895 RMS(Int)= 0.16553730 - Iteration 26 RMS(Cart)= 0.00009557 RMS(Int)= 0.16210523 - Iteration 27 RMS(Cart)= 0.00009676 RMS(Int)= 0.15959512 - Iteration 28 RMS(Cart)= 0.00027075 RMS(Int)= 0.26999097 - Iteration 29 RMS(Cart)= 0.00012892 RMS(Int)= 0.26761398 - Iteration 30 RMS(Cart)= 0.00012750 RMS(Int)= 0.26496245 - Iteration 31 RMS(Cart)= 0.00012331 RMS(Int)= 0.26056280 - Iteration 32 RMS(Cart)= 0.00011154 RMS(Int)= 0.25809152 - Iteration 33 RMS(Cart)= 0.00010601 RMS(Int)= 0.25538110 - Iteration 34 RMS(Cart)= 0.00010630 RMS(Int)= 0.25281410 - Iteration 35 RMS(Cart)= 0.00010777 RMS(Int)= 0.25030957 - Iteration 36 RMS(Cart)= 0.00010982 RMS(Int)= 0.24785856 - Iteration 37 RMS(Cart)= 0.00011085 RMS(Int)= 0.24545168 - Iteration 38 RMS(Cart)= 0.00011196 RMS(Int)= 0.24307896 - Iteration 39 RMS(Cart)= 0.00011352 RMS(Int)= 0.24074378 - Iteration 40 RMS(Cart)= 0.00013075 RMS(Int)= 0.23843816 - Iteration 41 RMS(Cart)= 0.00175991 RMS(Int)= 0.21792375 - Iteration 42 RMS(Cart)= 0.00018821 RMS(Int)= 0.21543922 - Iteration 43 RMS(Cart)= 0.00036719 RMS(Int)= 0.21008490 - Iteration 44 RMS(Cart)= 0.00045861 RMS(Int)= 0.20356089 - Iteration 45 RMS(Cart)= 0.00095407 RMS(Int)= 0.18860716 - Iteration 46 RMS(Cart)= 0.00129167 RMS(Int)= 0.16867220 - Iteration 47 RMS(Cart)= 0.00123092 RMS(Int)= 0.15068608 - Iteration 48 RMS(Cart)= 0.00016283 RMS(Int)= 0.14868538 - Iteration 49 RMS(Cart)= 0.00015116 RMS(Int)= 0.14677651 - Iteration 50 RMS(Cart)= 0.00014836 RMS(Int)= 0.14490122 - Iteration 51 RMS(Cart)= 0.00014151 RMS(Int)= 0.14304595 - New curvilinear step failed, DQL= 5.44D+00 SP=-8.42D-01. - ITry= 9 IFail=1 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00840469 RMS(Int)= 0.15612822 - Iteration 2 RMS(Cart)= 0.00005162 RMS(Int)= 0.15611575 - Iteration 3 RMS(Cart)= 0.00005131 RMS(Int)= 0.15610334 - Iteration 4 RMS(Cart)= 0.00005104 RMS(Int)= 0.15609100 - Iteration 5 RMS(Cart)= 0.00005077 RMS(Int)= 0.15607872 - Iteration 6 RMS(Cart)= 0.00005051 RMS(Int)= 0.15606650 - Iteration 7 RMS(Cart)= 0.00005025 RMS(Int)= 0.15605433 - Iteration 8 RMS(Cart)= 0.00004999 RMS(Int)= 0.15604223 - Iteration 9 RMS(Cart)= 0.00004973 RMS(Int)= 0.15603018 - Iteration 10 RMS(Cart)= 0.00004948 RMS(Int)= 0.15601819 - Iteration 11 RMS(Cart)= 0.00004923 RMS(Int)= 0.15600625 - Iteration 12 RMS(Cart)= 0.00004897 RMS(Int)= 0.15599438 - Iteration 13 RMS(Cart)= 0.00004872 RMS(Int)= 0.15598256 - Iteration 14 RMS(Cart)= 0.00004848 RMS(Int)= 0.15597079 - Iteration 15 RMS(Cart)= 0.00004823 RMS(Int)= 0.15595908 - Iteration 16 RMS(Cart)= 0.00004798 RMS(Int)= 0.15594743 - Iteration 17 RMS(Cart)= 0.00004774 RMS(Int)= 0.15593583 - Iteration 18 RMS(Cart)= 0.00004750 RMS(Int)= 0.15592429 - Iteration 19 RMS(Cart)= 0.00004726 RMS(Int)= 0.15591280 - Iteration 20 RMS(Cart)= 0.00004702 RMS(Int)= 0.15590136 - Iteration 21 RMS(Cart)= 0.00004679 RMS(Int)= 0.15588998 - Iteration 22 RMS(Cart)= 0.00004655 RMS(Int)= 0.15587865 - Iteration 23 RMS(Cart)= 0.00004632 RMS(Int)= 0.15586737 - Iteration 24 RMS(Cart)= 0.00004609 RMS(Int)= 0.15585615 - Iteration 25 RMS(Cart)= 0.00004586 RMS(Int)= 0.15584498 - Iteration 26 RMS(Cart)= 0.00004563 RMS(Int)= 0.15583386 - Iteration 27 RMS(Cart)= 0.00004540 RMS(Int)= 0.15582279 - Iteration 28 RMS(Cart)= 0.00004518 RMS(Int)= 0.15581178 - Iteration 29 RMS(Cart)= 0.00004495 RMS(Int)= 0.15580081 - Iteration 30 RMS(Cart)= 0.00004473 RMS(Int)= 0.15578990 - Iteration 31 RMS(Cart)= 0.00004451 RMS(Int)= 0.15577904 - Iteration 32 RMS(Cart)= 0.00004429 RMS(Int)= 0.15576822 - Iteration 33 RMS(Cart)= 0.00004407 RMS(Int)= 0.15575746 - Iteration 34 RMS(Cart)= 0.00004385 RMS(Int)= 0.15574674 - Iteration 35 RMS(Cart)= 0.00004364 RMS(Int)= 0.15573608 - Iteration 36 RMS(Cart)= 0.00004342 RMS(Int)= 0.15572546 - Iteration 37 RMS(Cart)= 0.00004321 RMS(Int)= 0.15571489 - Iteration 38 RMS(Cart)= 0.00004300 RMS(Int)= 0.15570437 - Iteration 39 RMS(Cart)= 0.00004279 RMS(Int)= 0.15569390 - Iteration 40 RMS(Cart)= 0.00004258 RMS(Int)= 0.15568348 - Iteration 41 RMS(Cart)= 0.00004237 RMS(Int)= 0.15567310 - Iteration 42 RMS(Cart)= 0.00004216 RMS(Int)= 0.15566278 - Iteration 43 RMS(Cart)= 0.00004196 RMS(Int)= 0.15565250 - Iteration 44 RMS(Cart)= 0.00004175 RMS(Int)= 0.15564226 - Iteration 45 RMS(Cart)= 0.00004155 RMS(Int)= 0.15563207 - Iteration 46 RMS(Cart)= 0.00004135 RMS(Int)= 0.15562193 - Iteration 47 RMS(Cart)= 0.00004115 RMS(Int)= 0.15561184 - Iteration 48 RMS(Cart)= 0.00004095 RMS(Int)= 0.15560179 - Iteration 49 RMS(Cart)= 0.00004075 RMS(Int)= 0.15559179 - Iteration 50 RMS(Cart)= 0.00004055 RMS(Int)= 0.15558183 - Iteration 51 RMS(Cart)= 0.00004035 RMS(Int)= 0.15557192 - Iteration 52 RMS(Cart)= 0.00004015 RMS(Int)= 0.15556205 - Iteration 53 RMS(Cart)= 0.00003996 RMS(Int)= 0.15555223 - Iteration 54 RMS(Cart)= 0.00003976 RMS(Int)= 0.15554245 - Iteration 55 RMS(Cart)= 0.00003957 RMS(Int)= 0.15553272 - Iteration 56 RMS(Cart)= 0.00003937 RMS(Int)= 0.15552303 - Iteration 57 RMS(Cart)= 0.00003918 RMS(Int)= 0.15551339 - Iteration 58 RMS(Cart)= 0.00003898 RMS(Int)= 0.15550379 - Iteration 59 RMS(Cart)= 0.00003879 RMS(Int)= 0.15549424 - Iteration 60 RMS(Cart)= 0.00003860 RMS(Int)= 0.15548473 - Iteration 61 RMS(Cart)= 0.00003840 RMS(Int)= 0.15547526 - Iteration 62 RMS(Cart)= 0.00003821 RMS(Int)= 0.15546584 - Iteration 63 RMS(Cart)= 0.00003801 RMS(Int)= 0.15545647 - Iteration 64 RMS(Cart)= 0.00003781 RMS(Int)= 0.15544714 - Iteration 65 RMS(Cart)= 0.00003761 RMS(Int)= 0.15543785 - Iteration 66 RMS(Cart)= 0.00003741 RMS(Int)= 0.15542861 - Iteration 67 RMS(Cart)= 0.00003720 RMS(Int)= 0.15541942 - Iteration 68 RMS(Cart)= 0.00003698 RMS(Int)= 0.15541027 - Iteration 69 RMS(Cart)= 0.00003674 RMS(Int)= 0.15540116 - Iteration 70 RMS(Cart)= 0.00003648 RMS(Int)= 0.15539208 - Iteration 71 RMS(Cart)= 0.00003607 RMS(Int)= 0.15538180 - Iteration 72 RMS(Cart)= 0.00003175 RMS(Int)= 0.40813992 - Iteration 73 RMS(Cart)= 0.06869757 RMS(Int)= 0.40293250 - Iteration 74 RMS(Cart)= 0.00486025 RMS(Int)= 0.38073908 - Iteration 75 RMS(Cart)= 0.00340322 RMS(Int)= 0.35582850 - Iteration 76 RMS(Cart)= 0.00196993 RMS(Int)= 0.33087509 - Iteration 77 RMS(Cart)= 0.00106917 RMS(Int)= 0.30964617 - Iteration 78 RMS(Cart)= 0.00041581 RMS(Int)= 0.30089607 - Iteration 79 RMS(Cart)= 0.00016835 RMS(Int)= 0.29761473 - Iteration 80 RMS(Cart)= 0.00013299 RMS(Int)= 0.29505284 - Iteration 81 RMS(Cart)= 0.00011907 RMS(Int)= 0.29273302 - Iteration 82 RMS(Cart)= 0.00011472 RMS(Int)= 0.29050077 - Iteration 83 RMS(Cart)= 0.00010990 RMS(Int)= 0.28831634 - Iteration 84 RMS(Cart)= 0.00010531 RMS(Int)= 0.28614612 - Iteration 85 RMS(Cart)= 0.00010401 RMS(Int)= 0.28395940 - Iteration 86 RMS(Cart)= 0.00010610 RMS(Int)= 0.28171329 - Iteration 87 RMS(Cart)= 0.00015580 RMS(Int)= 0.27490309 - Iteration 88 RMS(Cart)= 0.00010363 RMS(Int)= 0.15543282 - Iteration 89 RMS(Cart)= 0.00057311 RMS(Int)= 0.15320679 - Iteration 90 RMS(Cart)= 0.00021395 RMS(Int)= 0.28251195 - Iteration 91 RMS(Cart)= 0.00009698 RMS(Int)= 0.28028560 - Iteration 92 RMS(Cart)= 0.00009657 RMS(Int)= 0.27795803 - Iteration 93 RMS(Cart)= 0.00013054 RMS(Int)= 0.27196252 - Iteration 94 RMS(Cart)= 0.00008498 RMS(Int)= 0.26938857 - Iteration 95 RMS(Cart)= 0.00024619 RMS(Int)= 0.26464323 - Iteration 96 RMS(Cart)= 0.00008119 RMS(Int)= 0.26220420 - Iteration 97 RMS(Cart)= 0.00008208 RMS(Int)= 0.25947694 - Iteration 98 RMS(Cart)= 0.00008396 RMS(Int)= 0.25691102 - Iteration 99 RMS(Cart)= 0.00008587 RMS(Int)= 0.25441795 - Iteration100 RMS(Cart)= 0.00008789 RMS(Int)= 0.25196877 - New curvilinear step not converged. - ITry=10 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02480746 RMS(Int)= 0.46899468 XScale= 0.19227320 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00496149 RMS(Int)= 0.15947314 XScale= 0.38246980 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00099230 RMS(Int)= 0.16018664 XScale= 0.38301498 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00019846 RMS(Int)= 0.15977659 XScale= 0.38395706 - Old curvilinear step not converged, using linear step: - SCX= 9.83D-01 DXMaxT= 3.00D+00 SCLim= 1.50D+00 Fact= 1.00D+00 - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85438 -0.00245 0.00009 -0.00224 -0.00206 1.85232 - R2 1.83581 -0.00022 -0.00185 -0.00076 -0.00247 1.83334 - R3 3.67693 -0.00012 0.04869 0.02687 0.11556 3.79249 - R4 3.59086 -0.00064 0.04324 0.04009 0.08382 3.67468 - R5 4.57395 -0.00095 -0.00915 -0.01460 -0.02680 4.54715 - R6 4.85906 0.00088 0.06644 0.05116 0.12455 4.98360 - R7 1.87892 -0.00397 0.00633 -0.00720 0.00125 1.88017 - R8 1.84122 -0.00053 0.00105 -0.00271 -0.00075 1.84047 - R9 3.49782 -0.00129 -0.02714 -0.02841 -0.04512 3.45270 - R10 3.88737 0.00235 0.00316 0.01307 0.02459 3.91196 - R11 4.19618 -0.00144 -0.04400 -0.05102 -0.08958 4.10661 - R12 4.72345 0.00112 0.10185 0.06693 0.17989 4.90334 - R13 1.83298 -0.00036 0.00025 -0.00087 0.00121 1.83419 - R14 1.86228 -0.00075 0.00613 -0.00192 0.00575 1.86803 - R15 7.28015 -0.00075 0.04433 0.05431 0.10294 7.38309 - R16 5.98512 0.00061 0.03434 0.05117 0.09152 6.07664 - R17 1.83599 -0.00012 0.00066 -0.00055 0.00070 1.83669 - R18 1.83599 0.00013 0.00042 0.00006 0.00373 1.83972 - R19 3.92204 -0.00044 0.00737 -0.00196 0.00944 3.93147 - R20 3.71782 -0.00014 0.00173 0.00355 0.00762 3.72544 - R21 4.80243 -0.00001 0.02589 0.00832 0.03989 4.84232 - R22 1.85164 -0.00077 -0.00065 -0.00217 0.00016 1.85179 - R23 1.83328 -0.00057 -0.00011 -0.00096 0.00186 1.83514 - R24 4.55592 -0.00015 0.02206 0.03140 0.06092 4.61684 - R25 1.85021 -0.00020 -0.00041 -0.00023 0.00201 1.85222 - R26 1.86885 -0.00041 0.00212 -0.00016 0.00306 1.87192 - R27 4.02612 -0.00013 -0.00619 -0.00478 -0.00624 4.01988 - R28 1.83921 -0.00147 -0.00073 -0.00227 -0.00282 1.83640 - R29 1.83766 -0.00070 0.00076 -0.00125 -0.00029 1.83737 - R30 3.53770 0.00014 -0.03160 -0.00956 -0.03866 3.49903 - R31 4.78990 -0.00026 0.00787 0.00913 0.01844 4.80834 - R32 1.86147 0.00068 0.00322 0.00190 0.01092 1.87240 - R33 1.83589 -0.00159 -0.00088 -0.00310 -0.00017 1.83572 - R34 1.85860 -0.00028 -0.00106 -0.00259 0.00968 1.86828 - R35 1.83362 -0.00066 -0.00339 -0.00221 0.00124 1.83486 - R36 6.49117 0.00160 0.05716 0.05760 0.11506 6.60623 - R37 5.63958 0.00079 0.02191 0.02597 0.05248 5.69206 - R38 1.85507 -0.00332 0.00313 -0.00600 0.01936 1.87443 - R39 1.85439 -0.00090 0.00006 -0.00219 0.00362 1.85802 - R40 1.85288 -0.00004 0.00059 -0.00047 0.00245 1.85533 - R41 1.83433 -0.00075 -0.00200 -0.00337 -0.00483 1.82950 - R42 1.85059 0.00033 0.00160 0.00191 0.00420 1.85479 - R43 1.83084 0.00134 0.00204 0.00282 0.00548 1.83632 - A1 1.85144 -0.00087 0.00493 -0.00863 -0.00465 1.84679 - A2 2.36961 -0.00228 -0.05153 -0.03880 -0.09381 2.27580 - A3 1.82751 0.00275 -0.01263 -0.00391 -0.01964 1.80787 - A4 3.09227 -0.00184 -0.01986 -0.00207 -0.02170 3.07057 - A5 2.81941 -0.00038 -0.00508 -0.00686 -0.00985 2.80956 - A6 2.35261 0.00027 0.00460 0.00406 0.00715 2.35975 - A7 1.36995 0.00006 -0.01052 0.00370 -0.00704 1.36291 - A8 3.14061 0.00001 0.00435 0.01840 -0.02091 3.11970 - A9 1.77262 -0.00007 0.00620 -0.02208 -0.01571 1.75691 - A10 1.87313 -0.00067 -0.02395 -0.01241 -0.04000 1.83313 - A11 2.27668 0.00065 -0.00344 -0.02106 -0.02338 2.25330 - A12 3.04534 0.00044 0.00587 0.01996 0.02614 3.07148 - A13 2.35170 -0.00006 0.00130 -0.00875 -0.00777 2.34393 - A14 0.82910 -0.00014 -0.00375 -0.00037 -0.00662 0.82247 - A15 1.86744 -0.00104 0.00143 0.00034 -0.00002 1.86742 - A16 1.42945 0.00032 -0.00094 0.00581 0.00547 1.43492 - A17 2.98307 0.00073 0.00254 -0.00437 -0.00251 2.98056 - A18 1.63346 -0.00047 -0.00212 -0.01069 -0.01371 1.61974 - A19 1.03920 0.00013 0.01722 -0.01160 0.00411 1.04331 - A20 1.83896 -0.00018 0.00327 -0.00056 0.00200 1.84096 - A21 2.07617 0.00004 0.00400 0.00394 0.00833 2.08450 - A22 2.06021 0.00014 -0.00469 -0.00458 -0.00969 2.05052 - A23 2.08395 -0.00003 -0.01525 -0.00277 -0.01775 2.06620 - A24 1.37046 0.00011 -0.00724 0.00016 -0.00746 1.36300 - A25 1.84749 -0.00055 0.00006 -0.00339 -0.00390 1.84358 - A26 1.57252 -0.00064 -0.04518 -0.04069 -0.08759 1.48493 - A27 1.63818 0.00052 0.03485 0.02289 0.05990 1.69808 - A28 2.91902 0.00001 0.00427 0.01526 0.01803 2.93705 - A29 1.89888 0.00013 0.01073 0.00895 0.01534 1.91423 - A30 2.60078 -0.00041 -0.01772 -0.01400 -0.03009 2.57069 - A31 1.76827 0.00026 0.00014 0.00025 0.00065 1.76892 - A32 2.52284 -0.00021 0.00492 -0.00169 0.00332 2.52616 - A33 0.86007 -0.00020 0.00277 -0.00547 -0.00288 0.85719 - A34 2.24816 0.00024 -0.00181 0.00327 0.00078 2.24894 - A35 2.20482 -0.00002 -0.00507 0.00194 -0.00408 2.20074 - A36 1.31542 -0.00039 -0.02426 -0.00265 -0.02612 1.28930 - A37 1.95853 -0.00038 -0.01414 -0.00756 -0.02170 1.93683 - A38 1.93037 0.00021 -0.00867 -0.00073 -0.00947 1.92090 - A39 1.51984 -0.00002 -0.00141 -0.00627 -0.00813 1.51171 - A40 0.93844 -0.00011 -0.00827 -0.01377 -0.02188 0.91656 - A41 1.46854 0.00039 0.01198 0.01028 0.02154 1.49008 - A42 2.65391 -0.00054 -0.04533 -0.02572 -0.07102 2.58289 - A43 1.84521 0.00009 -0.00096 0.00071 -0.00047 1.84474 - A44 2.04273 -0.00011 -0.01257 -0.00650 -0.02041 2.02233 - A45 2.22495 0.00027 0.00676 0.01217 0.01861 2.24356 - A46 1.84624 -0.00130 -0.00041 -0.00474 -0.00881 1.83743 - A47 2.02535 0.00025 0.01464 0.01567 0.01854 2.04389 - A48 1.82408 -0.00017 0.00231 0.00007 0.00832 1.83240 - A49 2.00706 0.00034 0.01080 0.01475 0.02317 2.03023 - A50 1.73773 0.00109 0.01698 0.02039 0.03128 1.76901 - A51 2.44606 -0.00020 -0.01305 -0.01478 -0.03192 2.41414 - A52 2.69846 -0.00092 -0.02256 -0.01945 -0.04358 2.65488 - A53 2.69550 -0.00145 -0.00447 -0.01204 -0.02232 2.67318 - A54 1.80643 -0.00024 0.02006 0.00100 0.01197 1.81840 - A55 1.65358 -0.00132 -0.00205 -0.00500 -0.00218 1.65139 - A56 2.71485 -0.00053 -0.02400 -0.01873 -0.03888 2.67596 - A57 1.84912 -0.00123 0.00741 -0.00448 0.00236 1.85147 - A58 3.06318 -0.00027 0.01541 0.01370 0.02888 3.09206 - A59 2.78069 0.00001 0.01498 0.01375 0.02814 2.80883 - A60 1.85165 0.00105 0.00174 0.00382 0.00549 1.85714 - A61 1.55418 -0.00013 0.00732 -0.00110 0.00696 1.56115 - A62 2.58005 -0.00027 -0.00649 -0.00873 -0.01522 2.56484 - A63 1.71341 -0.00010 0.00069 -0.00171 -0.00031 1.71310 - A64 2.55739 -0.00017 -0.01198 -0.00537 -0.01753 2.53986 - A65 1.04615 -0.00014 -0.01140 -0.00783 -0.01979 1.02637 - A66 3.64574 -0.00075 -0.01776 -0.03449 -0.05570 3.59004 - A67 3.14157 0.00018 0.01162 -0.00422 0.01930 3.16087 - A68 2.17096 -0.00029 -0.06746 -0.02718 -0.09430 2.07666 - A69 3.14162 -0.00021 -0.04184 0.00510 -0.02329 3.11833 - D1 -3.11751 -0.00014 0.01667 0.01017 0.01845 -3.09906 - D2 -0.80589 0.00075 -0.07274 -0.06338 -0.12620 -0.93209 - D3 0.97622 -0.00061 -0.00482 -0.00720 -0.01205 0.96417 - D4 2.28469 -0.00092 -0.03178 -0.03096 -0.06086 2.22383 - D5 -1.60421 0.00081 0.07710 0.05949 0.13221 -1.47200 - D6 -0.29573 0.00049 0.05013 0.03573 0.08339 -0.21234 - D7 0.71655 -0.00025 0.03699 0.05711 0.07590 0.79245 - D8 -2.22816 0.00009 0.07590 0.05285 0.12407 -2.10408 - D9 3.03532 -0.00042 -0.04648 -0.01696 -0.06109 2.97424 - D10 0.09062 -0.00008 -0.00757 -0.02122 -0.01291 0.07771 - D11 2.69094 -0.00005 -0.04163 -0.02614 -0.05787 2.63306 - D12 1.99346 0.00013 -0.01977 -0.01108 -0.02157 1.97189 - D13 -2.23390 0.00014 -0.03594 -0.01551 -0.04163 -2.27553 - D14 -0.06762 0.00032 -0.00306 -0.00004 0.00704 -0.06058 - D15 -0.52924 0.00057 0.04984 0.01070 0.05994 -0.46930 - D16 2.56003 0.00022 0.11390 0.03696 -3.13290 -0.57287 - D17 0.46130 0.00045 -0.02882 0.01843 -0.00700 0.45430 - D18 -3.03398 -0.00067 0.00144 -0.04222 -0.04034 -3.07432 - D19 0.10767 -0.00067 0.00101 -0.04323 -0.04270 0.06497 - D20 1.27340 0.00009 -0.05638 0.00642 -3.00761 -1.73421 - D21 -3.06212 0.00012 -0.05461 0.00429 -3.05436 0.16670 - D22 -1.92052 -0.00026 0.00776 0.03288 0.08319 -1.83733 - D23 0.02714 -0.00023 0.00953 0.03076 0.03644 0.06359 - D24 2.19170 0.00003 0.07522 0.06006 0.17749 2.36919 - D25 -2.14382 0.00005 0.07699 0.05794 0.13074 -2.01308 - D26 -1.26844 -0.00028 -0.07014 -0.03864 -0.11010 -1.37854 - D27 -2.04947 -0.00000 -0.94433 -0.02135 3.11293 1.06346 - D28 2.97203 0.00012 -0.03600 0.02798 -0.01011 2.96191 - D29 -1.09994 -0.00043 -0.00611 -0.03228 -0.08220 -1.18215 - D30 1.82992 -0.00046 -0.00528 -0.02224 -0.07194 1.75798 - D31 -3.13149 -0.00008 -0.00321 -0.01243 -0.01403 3.13766 - D32 -0.20162 -0.00011 -0.00238 -0.00239 -0.00377 -0.20539 - D33 1.61065 -0.00040 -0.00070 -0.00654 -0.00607 1.60458 - D34 -1.77911 -0.00049 -0.05724 -0.04316 -0.09531 -1.87441 - D35 -1.65243 0.00014 0.00639 0.01856 0.02486 -1.62756 - D36 1.24100 0.00005 -0.05016 -0.01806 -0.06437 1.17663 - D37 3.00537 0.00027 0.01087 0.00439 0.01606 3.02143 - D38 -0.10363 0.00009 -0.00314 -0.00410 -0.00677 -0.11040 - D39 2.10771 -0.00014 0.00090 0.00051 0.00013 2.10784 - D40 -1.23969 0.00003 0.08704 0.06046 0.14559 -1.09410 - D41 -1.88316 0.00007 0.00402 0.02225 0.02581 -1.85735 - D42 0.42960 0.00005 0.01933 0.02749 0.04714 0.47674 - D43 2.42603 -0.00011 0.01159 0.02580 0.03748 2.46351 - D44 -0.96157 -0.00005 0.01781 0.04332 0.05809 -0.90348 - D45 1.45714 -0.00004 -0.07911 -0.03575 -0.11465 1.34249 - D46 -2.51328 -0.00006 -0.06380 -0.03052 -0.09332 -2.60660 - D47 -0.51686 -0.00022 -0.07154 -0.03221 -0.10298 -0.61984 - D48 2.37873 -0.00016 -0.06532 -0.01469 -0.08237 2.29636 - D49 0.53617 0.00004 0.02458 0.03465 0.05959 0.59576 - D50 1.95038 0.00019 -0.02332 -0.01421 -0.03857 1.91181 - D51 -2.04202 -0.00010 -0.03167 -0.01368 -0.04676 -2.08877 - D52 -0.07143 -0.00002 -0.01440 -0.00922 -0.02389 -0.09532 - D53 -2.04058 -0.00006 0.00599 -0.00173 0.00395 -2.03664 - D54 -2.29733 0.00004 -0.00738 0.00197 -0.00590 -2.30323 - D55 -0.00127 0.00004 0.00673 0.00263 0.00940 0.00813 - D56 -0.25802 0.00014 -0.00665 0.00632 -0.00045 -0.25846 - D57 -1.98016 -0.00019 -0.02169 -0.02145 -0.04069 -2.02085 - D58 2.41425 0.00030 0.01619 0.03670 0.06336 2.47761 - D59 0.51486 0.00060 0.01481 0.01715 0.02949 0.54435 - D60 2.40164 0.00031 0.01026 0.01475 0.02149 2.42313 - D61 2.39666 -0.00001 -0.03157 -0.04742 -0.08908 2.30758 - D62 -1.99975 -0.00030 -0.03611 -0.04982 -0.09709 -2.09684 - D63 3.12342 -0.00016 -0.02565 -0.01356 -0.03863 3.08479 - D64 0.11116 -0.00002 0.00686 0.00828 0.01553 0.12669 - D65 -1.01173 0.00039 0.06222 0.03336 0.09091 -0.92082 - D66 -2.98697 0.00014 0.06038 0.03239 0.08851 -2.89847 - D67 1.89044 0.00031 0.00851 -0.00119 0.00679 1.89723 - D68 -0.08479 0.00005 0.00667 -0.00216 0.00438 -0.08041 - D69 -1.05132 0.00009 -0.01352 0.00281 -0.00961 -1.06093 - D70 -0.73597 0.00010 -0.01586 0.00162 -0.01322 -0.74918 - D71 1.93340 0.00007 -0.02418 0.00212 -0.02148 1.91193 - D72 0.05520 -0.00009 -0.01323 -0.00217 -0.01535 0.03985 - D73 0.37055 -0.00008 -0.01557 -0.00335 -0.01895 0.35160 - D74 3.03993 -0.00010 -0.02389 -0.00286 -0.02722 3.01271 - D75 0.71969 -0.00030 -0.03858 -0.02023 -0.05798 0.66171 - D76 -0.15982 -0.00001 -0.00672 -0.00986 -0.01656 -0.17638 - D77 -1.38610 -0.00040 -0.01920 -0.01549 -0.03424 -1.42033 - D78 2.43770 -0.00060 -0.05479 -0.03544 -0.08933 2.34837 - D79 -0.72489 -0.00006 0.00260 0.03676 0.05028 -0.67461 - D80 -1.60645 0.00017 -0.00277 0.01781 0.02926 -1.57718 - D81 -2.70613 0.00039 0.02160 0.04977 0.08194 -2.62419 - D82 1.87232 -0.00014 -0.04788 -0.02664 -0.07496 1.79735 - D83 0.46912 -0.00032 -0.02155 -0.02775 -0.04104 0.42808 - D84 -2.81388 -0.00060 -0.02009 -0.02647 -0.04397 -2.85785 - D85 -0.07742 0.00004 -0.02443 0.00235 -0.01659 -0.09402 - D86 2.73930 0.00029 -0.04087 0.01574 -0.02931 2.71000 - D87 0.06277 0.00030 -0.02817 -0.00021 -0.03591 0.02686 - D88 -3.03943 0.00029 -0.00999 -0.00680 -0.02901 -3.06845 - D89 -1.99601 -0.00023 0.01848 0.05329 0.07571 -1.92030 - D90 2.43753 0.00004 0.00178 0.00078 0.00331 2.44083 - D91 3.09486 -0.00013 -0.01863 -0.00880 -0.02588 3.06898 - D92 2.13979 0.00014 -0.01584 0.00371 -0.01200 2.12779 - Item Value Threshold Converged? - Maximum Force 0.003967 0.000450 NO - RMS Force 0.000714 0.000300 NO - Maximum Displacement 0.419388 0.001800 NO - RMS Displacement 0.124037 0.001200 NO - Predicted change in Energy=-1.238544D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:10:19 2024, MaxMem= 13421772800 cpu: 34.9 elap: 2.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.333108 3.614280 -0.879597 - 2 1 0 -0.397791 3.670412 -1.167404 - 3 1 0 -1.603381 2.695860 -1.036658 - 4 8 0 -1.636555 0.290834 -0.967583 - 5 1 0 -0.671110 0.486970 -0.828428 - 6 1 0 -1.628684 -0.682638 -0.938650 - 7 8 0 1.082979 0.140267 -0.754978 - 8 1 0 1.581558 0.422499 0.028507 - 9 1 0 0.917410 -0.829475 -0.658240 - 10 8 0 1.093471 -3.908353 1.903328 - 11 1 0 1.701346 -3.517101 2.552992 - 12 1 0 0.520121 -4.508279 2.412382 - 13 8 0 -2.569825 -2.759483 -1.282775 - 14 1 0 -1.629051 -2.854030 -1.025360 - 15 1 0 -3.079795 -3.171202 -0.566201 - 16 8 0 0.201310 -2.467597 -0.494021 - 17 1 0 0.218578 -2.692029 0.459936 - 18 1 0 0.788468 -3.171000 -0.870465 - 19 8 0 1.457450 3.913461 -1.696850 - 20 1 0 2.050461 3.381083 -1.140734 - 21 1 0 1.589882 3.592441 -2.605017 - 22 8 0 -3.278835 1.084436 1.180089 - 23 1 0 -2.714745 0.797344 0.417775 - 24 1 0 -4.194954 0.967659 0.878845 - 25 8 0 -0.722353 6.676762 1.199338 - 26 1 0 -0.114284 6.655907 0.420077 - 27 1 0 -0.638945 7.574804 1.558983 - 28 8 0 -2.698157 3.836647 1.700359 - 29 1 0 -2.179958 4.059692 0.884516 - 30 1 0 -2.897531 2.878611 1.604775 - 31 8 0 1.100881 6.622305 -0.949341 - 32 1 0 1.253745 5.684397 -1.196106 - 33 1 0 1.936208 6.941599 -0.578461 - 34 8 0 1.832141 -4.660687 -0.739044 - 35 1 0 1.875526 -4.623075 0.240787 - 36 1 0 2.750065 -4.625342 -1.055977 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980205 0.000000 - 3 H 0.970161 1.555729 0.000000 - 4 O 3.338430 3.604998 2.406246 0.000000 - 5 H 3.197019 3.213085 2.406592 0.994945 0.000000 - 6 H 4.307478 4.529511 3.380015 0.973935 1.515612 - 7 O 4.233412 3.850286 3.718458 2.731984 1.789533 - 8 H 4.416717 3.987099 4.055438 3.371317 2.411018 - 9 H 4.986060 4.715717 4.350354 2.805980 2.070118 - 10 O 8.379914 8.312095 7.715708 5.773070 5.467640 - 11 H 8.476271 8.361104 7.899854 6.167365 5.752836 - 12 H 8.958100 8.974877 8.264669 6.253551 6.072428 - 13 O 6.505142 6.787827 5.545751 3.205429 3.788272 - 14 H 6.476717 6.641123 5.549961 3.145404 3.481194 - 15 H 7.013694 7.373078 6.068241 3.772234 4.387795 - 16 O 6.284293 6.203831 5.496604 3.348276 3.098775 - 17 H 6.631110 6.596121 5.881214 3.791676 3.543651 - 18 H 7.109233 6.949842 6.337871 4.227820 3.938639 - 19 O 2.923119 1.944558 3.359627 4.819556 4.126229 - 20 H 3.401634 2.465433 3.718995 4.813907 3.985019 - 21 H 3.394322 2.454313 3.668860 4.898131 4.232293 - 22 O 3.798457 4.527517 3.212134 2.817691 3.345345 - 23 H 3.395177 4.016913 2.637209 1.827091 2.413669 - 24 H 4.276317 5.090231 3.656786 3.226886 3.945036 - 25 O 3.751504 3.839915 4.650104 6.805247 6.513677 - 26 H 3.525078 3.393177 4.474535 6.690072 6.318592 - 27 H 4.702582 4.768188 5.609954 7.773993 7.479181 - 28 O 2.927281 3.680133 3.160885 4.562642 4.660903 - 29 H 2.006898 2.745548 2.425570 4.234365 4.239710 - 30 H 3.026670 3.815839 2.947099 3.860527 4.073987 - 31 O 3.870062 3.317716 4.768399 6.897928 6.387246 - 32 H 3.328268 2.604713 4.137625 6.123445 5.554593 - 33 H 4.674415 4.061412 5.546615 7.559677 6.965834 - 34 O 8.860793 8.635005 8.124665 6.049930 5.724739 - 35 H 8.910927 8.713949 8.203748 6.159657 5.808712 - 36 H 9.197542 8.873609 8.517797 6.589312 6.155643 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.839722 0.000000 - 8 H 3.530208 0.970610 0.000000 - 9 H 2.565693 0.988519 1.574850 0.000000 - 10 O 5.088437 4.843348 4.744414 4.009004 0.000000 - 11 H 5.595966 4.970048 4.680579 4.260269 0.971933 - 12 H 5.521078 5.653137 5.578717 4.808342 0.973539 - 13 O 2.305960 4.693623 5.392443 4.034325 4.989076 - 14 H 2.173122 4.048953 4.706834 3.273845 4.135327 - 15 H 2.904719 5.322608 5.915791 4.633552 4.904907 - 16 O 2.594735 2.765211 3.245116 1.795330 2.935815 - 17 H 3.066932 3.200798 3.426971 2.282059 2.080446 - 18 H 3.469757 3.326343 3.788189 2.354655 2.886285 - 19 O 5.587774 3.906961 3.896033 4.885263 8.618267 - 20 H 5.485506 3.404074 3.215620 4.386959 7.957262 - 21 H 5.604663 3.949316 4.121170 4.878063 8.765472 - 22 O 3.214748 4.864294 5.038622 4.964975 6.675932 - 23 H 2.282491 4.028624 4.330156 4.122729 6.233214 - 24 H 3.551410 5.586638 5.864159 5.632813 7.265844 - 25 O 7.717072 7.057220 6.767175 7.904620 10.762782 - 26 H 7.615366 6.728132 6.471830 7.632700 10.736028 - 27 H 8.683496 7.974445 7.643850 8.830075 11.618206 - 28 O 5.341543 5.830000 5.724286 6.356729 8.625698 - 29 H 5.110532 5.356920 5.301974 5.989803 8.674275 - 30 H 4.556476 5.376934 5.345965 5.781428 7.879092 - 31 O 7.798259 6.484977 6.294825 7.459721 10.910203 - 32 H 6.993842 5.564273 5.412458 6.544689 10.082313 - 33 H 8.424203 6.856915 6.556893 7.837979 11.162031 - 34 O 5.276554 4.859080 5.146913 3.939727 2.844955 - 35 H 5.403480 4.930426 5.058587 4.014678 1.971416 - 36 H 5.893396 5.057746 5.293601 4.233842 3.466390 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.548385 0.000000 - 13 O 5.790509 5.124475 0.000000 - 14 H 4.933133 4.378761 0.979927 0.000000 - 15 H 5.719119 4.859951 0.971113 1.554376 0.000000 - 16 O 3.554695 3.565558 2.895949 1.944704 3.356475 - 17 H 2.694480 2.683605 3.288888 2.376149 3.487382 - 18 H 3.559942 3.554913 3.408442 2.443125 3.880211 - 19 O 8.563521 9.417541 7.805035 7.468355 8.488664 - 20 H 7.832651 8.786843 7.685946 7.240770 8.341586 - 21 H 8.784250 9.588552 7.707037 7.376573 8.468147 - 22 O 6.918179 6.872341 4.619968 4.805965 4.604302 - 23 H 6.532644 6.526289 3.945109 4.073561 4.104976 - 24 H 7.594879 7.387121 4.604913 4.981481 4.523484 - 25 O 10.565110 11.319027 9.930597 9.828905 10.278962 - 26 H 10.551584 11.358292 9.878206 9.737695 10.312084 - 27 H 11.379603 12.168509 10.890425 10.789796 11.222780 - 28 O 8.611633 8.972295 7.240476 7.303266 7.375154 - 29 H 8.675029 9.112350 7.165912 7.193794 7.429678 - 30 H 7.934350 8.179163 6.342983 6.433492 6.430131 - 31 O 10.744042 11.641665 10.079842 9.862010 10.655404 - 32 H 9.946037 10.837437 9.269644 9.013568 9.879170 - 33 H 10.919962 11.918480 10.719673 10.433846 11.288454 - 34 O 3.487463 3.417033 4.825715 3.914823 5.135714 - 35 H 2.569009 2.562445 5.055231 4.124889 5.226316 - 36 H 3.918247 4.125029 5.642171 4.723890 6.028405 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.980155 0.000000 - 18 H 0.990575 1.524518 0.000000 - 19 O 6.613818 7.058260 7.163800 0.000000 - 20 H 6.168035 6.542219 6.677983 0.971779 0.000000 - 21 H 6.565705 7.125235 7.028162 0.972296 1.549494 - 22 O 5.246998 5.197327 6.233495 6.221942 6.249976 - 23 H 4.471531 4.558716 5.447918 5.620413 5.640199 - 24 H 5.745684 5.748745 6.709923 6.874709 6.993463 - 25 O 9.345583 9.444910 10.175710 4.557991 4.901626 - 26 H 9.174612 9.353946 9.952314 3.804306 4.224538 - 27 H 10.284487 10.361038 11.109096 5.329236 5.666451 - 28 O 7.277754 7.257383 8.238495 5.368054 5.552362 - 29 H 7.083524 7.177673 8.010894 4.462687 4.739050 - 30 H 6.526078 6.484815 7.504078 5.562149 5.680926 - 31 O 9.145647 9.461572 9.798604 2.832622 3.382877 - 32 H 8.249579 8.601079 8.873589 1.851609 2.437843 - 33 H 9.568175 9.840494 10.181711 3.263377 3.606450 - 34 O 2.743955 2.813673 1.823649 8.635613 8.054756 - 35 H 2.826487 2.553907 2.127228 8.763656 8.124392 - 36 H 3.386415 3.527621 2.448956 8.659834 8.037379 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.657441 0.000000 - 23 H 5.956479 0.990829 0.000000 - 24 H 7.245074 0.971421 1.559683 0.000000 - 25 O 5.415957 6.148991 6.256838 6.689958 0.000000 - 26 H 4.630356 6.452387 6.409771 7.015590 0.988651 - 27 H 6.177846 7.016940 7.179503 7.534066 0.970969 - 28 O 6.081379 2.860513 3.298888 3.338619 3.495866 - 29 H 5.158183 3.185443 3.338676 3.690651 3.012106 - 30 H 6.194253 1.882768 2.402925 2.421160 4.395649 - 31 O 3.487186 7.374577 7.096350 7.960098 2.818505 - 32 H 2.544465 6.881150 6.498986 7.499424 3.260046 - 33 H 3.929852 8.037135 7.770182 8.683481 3.209152 - 34 O 8.464908 7.925376 7.197396 8.403673 11.782212 - 35 H 8.699132 7.747606 7.105129 8.277327 11.634179 - 36 H 8.442600 8.599371 7.838470 9.124608 12.036681 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.554589 0.000000 - 28 O 4.032834 4.270147 0.000000 - 29 H 3.350082 3.896875 0.991907 0.000000 - 30 H 4.839209 5.211289 0.983219 1.558409 0.000000 - 31 O 1.831136 3.197802 5.404950 4.549057 6.043679 - 32 H 2.329674 3.840108 5.236527 4.331163 5.740249 - 33 H 2.298524 3.406028 6.025868 5.233404 6.681274 - 34 O 11.541120 12.692298 9.933730 9.735395 9.203494 - 35 H 11.454559 12.523915 9.727067 9.604780 8.995434 - 36 H 11.732425 12.929306 10.434834 10.173517 9.761365 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981800 0.000000 - 33 H 0.968128 1.558139 0.000000 - 34 O 11.308620 10.371317 11.603865 0.000000 - 35 H 11.334684 10.425702 11.593815 0.981512 0.000000 - 36 H 11.368410 10.418701 11.605366 0.971740 1.564103 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.76D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.692317 -0.433031 0.945460 - 2 1 0 2.671878 0.546456 0.914029 - 3 1 0 1.797912 -0.708042 1.201625 - 4 8 0 -0.596353 -0.947860 1.199851 - 5 1 0 -0.477822 -0.067510 0.751689 - 6 1 0 -1.567178 -1.025165 1.191325 - 7 8 0 -0.964015 1.535693 0.122577 - 8 1 0 -0.719375 1.773695 -0.786044 - 9 1 0 -1.916893 1.273174 0.105911 - 10 8 0 -4.988884 0.370653 -2.306647 - 11 1 0 -4.644937 0.763515 -3.126412 - 12 1 0 -5.538604 -0.381350 -2.589625 - 13 8 0 -3.563158 -1.961740 1.866856 - 14 1 0 -3.731874 -1.165477 1.321183 - 15 1 0 -3.929478 -2.706676 1.362932 - 16 8 0 -3.491461 0.417982 0.218129 - 17 1 0 -3.712438 0.107712 -0.684980 - 18 1 0 -4.241381 1.039146 0.399826 - 19 8 0 2.762796 2.486078 0.809594 - 20 1 0 2.186899 2.823753 0.103428 - 21 1 0 2.428259 2.880432 1.632958 - 22 8 0 0.335887 -3.130923 -0.318221 - 23 1 0 0.001117 -2.374225 0.226827 - 24 1 0 0.291795 -3.906091 0.265585 - 25 8 0 5.704767 -0.293927 -1.286037 - 26 1 0 5.631763 0.530338 -0.745029 - 27 1 0 6.594747 -0.262337 -1.672971 - 28 8 0 3.034766 -2.539026 -1.058658 - 29 1 0 3.211934 -1.768761 -0.459339 - 30 1 0 2.095442 -2.770180 -0.882710 - 31 8 0 5.494731 2.117287 0.158229 - 32 1 0 4.546518 2.268796 0.362847 - 33 1 0 5.747476 2.809386 -0.469775 - 34 8 0 -5.809526 1.865275 -0.029276 - 35 1 0 -5.771294 1.591527 -0.971064 - 36 1 0 -5.849412 2.836194 -0.027073 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5215027 0.1498446 0.1329500 - Leave Link 202 at Mon Mar 18 18:10:19 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 824.8226172920 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3402 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.52D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 195 - GePol: Fraction of low-weight points (<1% of avg) = 5.73% - GePol: Cavity surface area = 420.206 Ang**2 - GePol: Cavity volume = 370.109 Ang**3 - Leave Link 301 at Mon Mar 18 18:10:20 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.18D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:10:20 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:10:20 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999959 0.005743 -0.003204 0.006190 Ang= 1.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.437343115903 - Leave Link 401 at Mon Mar 18 18:10:21 2024, MaxMem= 13421772800 cpu: 23.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34720812. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1547. - Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1547 629. - Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2415. - Iteration 1 A^-1*A deviation from orthogonality is 7.56D-15 for 1600 1547. - E= -917.230773976240 - DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.230773976240 IErMin= 1 ErrMin= 2.74D-03 - ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-03 BMatP= 6.38D-03 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.72D-04 MaxDP=1.60D-02 OVMax= 2.78D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.72D-04 CP: 1.00D+00 - E= -917.240689721673 Delta-E= -0.009915745433 Rises=F Damp=F - DIIS: error= 5.22D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.240689721673 IErMin= 2 ErrMin= 5.22D-04 - ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 6.38D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 - Coeff-Com: -0.262D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.261D-01 0.103D+01 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=9.21D-05 MaxDP=4.73D-03 DE=-9.92D-03 OVMax= 6.20D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 8.49D-05 CP: 1.00D+00 1.07D+00 - E= -917.240634319822 Delta-E= 0.000055401851 Rises=F Damp=F - DIIS: error= 8.53D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.240689721673 IErMin= 2 ErrMin= 5.22D-04 - ErrMax= 8.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 1.73D-04 - IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 - Coeff-Com: -0.430D-01 0.624D+00 0.419D+00 - Coeff-En: 0.000D+00 0.573D+00 0.427D+00 - Coeff: -0.110D-01 0.586D+00 0.425D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=4.22D-05 MaxDP=2.91D-03 DE= 5.54D-05 OVMax= 3.50D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.80D-05 CP: 1.00D+00 1.08D+00 6.42D-01 - E= -917.240877021587 Delta-E= -0.000242701765 Rises=F Damp=F - DIIS: error= 7.65D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.240877021587 IErMin= 4 ErrMin= 7.65D-05 - ErrMax= 7.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 1.73D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D-01 0.901D-01 0.140D+00 0.780D+00 - Coeff: -0.106D-01 0.901D-01 0.140D+00 0.780D+00 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=6.82D-06 MaxDP=3.62D-04 DE=-2.43D-04 OVMax= 4.63D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.05D-06 CP: 1.00D+00 1.09D+00 7.02D-01 9.89D-01 - E= -917.240880185875 Delta-E= -0.000003164289 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.240880185875 IErMin= 5 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 4.48D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.263D-02 0.665D-02 0.444D-01 0.390D+00 0.561D+00 - Coeff: -0.263D-02 0.665D-02 0.444D-01 0.390D+00 0.561D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.94D-06 MaxDP=1.05D-04 DE=-3.16D-06 OVMax= 1.08D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.42D-06 CP: 1.00D+00 1.09D+00 7.06D-01 1.01D+00 7.40D-01 - E= -917.240880438850 Delta-E= -0.000000252975 Rises=F Damp=F - DIIS: error= 9.31D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.240880438850 IErMin= 6 ErrMin= 9.31D-06 - ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 4.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.488D-03-0.108D-01-0.106D-02 0.604D-01 0.296D+00 0.655D+00 - Coeff: 0.488D-03-0.108D-01-0.106D-02 0.604D-01 0.296D+00 0.655D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=6.12D-07 MaxDP=3.06D-05 DE=-2.53D-07 OVMax= 3.32D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.97D-07 CP: 1.00D+00 1.09D+00 7.09D-01 1.02D+00 8.01D-01 - CP: 7.09D-01 - E= -917.240880478894 Delta-E= -0.000000040044 Rises=F Damp=F - DIIS: error= 8.70D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.240880478894 IErMin= 7 ErrMin= 8.70D-07 - ErrMax= 8.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 5.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.234D-03-0.475D-02-0.889D-03 0.226D-01 0.122D+00 0.280D+00 - Coeff-Com: 0.582D+00 - Coeff: 0.234D-03-0.475D-02-0.889D-03 0.226D-01 0.122D+00 0.280D+00 - Coeff: 0.582D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=7.33D-08 MaxDP=3.89D-06 DE=-4.00D-08 OVMax= 4.21D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.78D-08 CP: 1.00D+00 1.09D+00 7.09D-01 1.02D+00 8.03D-01 - CP: 7.16D-01 8.93D-01 - E= -917.240880479182 Delta-E= -0.000000000288 Rises=F Damp=F - DIIS: error= 5.01D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.240880479182 IErMin= 8 ErrMin= 5.01D-07 - ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 5.23D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.353D-04-0.561D-03-0.308D-03 0.854D-03 0.918D-02 0.261D-01 - Coeff-Com: 0.330D+00 0.635D+00 - Coeff: 0.353D-04-0.561D-03-0.308D-03 0.854D-03 0.918D-02 0.261D-01 - Coeff: 0.330D+00 0.635D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.78D-08 MaxDP=1.49D-06 DE=-2.88D-10 OVMax= 1.43D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.39D-08 CP: 1.00D+00 1.09D+00 7.09D-01 1.02D+00 8.04D-01 - CP: 7.19D-01 9.66D-01 7.47D-01 - E= -917.240880479278 Delta-E= -0.000000000096 Rises=F Damp=F - DIIS: error= 3.69D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.240880479278 IErMin= 9 ErrMin= 3.69D-08 - ErrMax= 3.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.24D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.308D-05 0.986D-04-0.310D-04-0.908D-03-0.392D-02-0.779D-02 - Coeff-Com: 0.485D-01 0.145D+00 0.819D+00 - Coeff: -0.308D-05 0.986D-04-0.310D-04-0.908D-03-0.392D-02-0.779D-02 - Coeff: 0.485D-01 0.145D+00 0.819D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=4.42D-09 MaxDP=1.53D-07 DE=-9.61D-11 OVMax= 2.59D-07 - - Error on total polarization charges = 0.01863 - SCF Done: E(RB3LYP) = -917.240880479 A.U. after 9 cycles - NFock= 9 Conv=0.44D-08 -V/T= 2.0095 - KE= 9.086185998299D+02 PE=-3.813488092938D+03 EE= 1.162805995336D+03 - Leave Link 502 at Mon Mar 18 18:10:35 2024, MaxMem= 13421772800 cpu: 363.6 elap: 14.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:10:37 2024, MaxMem= 13421772800 cpu: 37.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:10:37 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:10:39 2024, MaxMem= 13421772800 cpu: 57.1 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.11322829D+00 5.14129802D+00-2.51715534D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000766211 0.000908018 -0.000242280 - 2 1 -0.000984510 -0.000499196 0.000542495 - 3 1 -0.000450574 -0.001506377 -0.001656570 - 4 8 0.009992464 0.002798213 0.005005299 - 5 1 -0.005495578 0.000793006 -0.001451395 - 6 1 -0.009670852 -0.001942170 -0.003433658 - 7 8 0.001379176 0.001661949 -0.000923601 - 8 1 -0.000947871 -0.001539206 -0.000030245 - 9 1 0.002262486 -0.000063103 0.001538387 - 10 8 -0.000787878 -0.000567027 -0.000110143 - 11 1 -0.000684492 -0.000290092 0.000048185 - 12 1 0.001314969 0.001201029 -0.000768513 - 13 8 0.001252397 0.001537510 0.001203191 - 14 1 0.001418466 -0.001218530 0.000329129 - 15 1 0.000767537 0.000712184 -0.000833769 - 16 8 -0.000560811 -0.003111833 0.001833645 - 17 1 0.000515165 0.000676536 -0.000616550 - 18 1 -0.000972846 0.001135276 -0.000110510 - 19 8 -0.001536615 -0.001463566 0.001218235 - 20 1 -0.000206838 -0.000101821 -0.000629919 - 21 1 0.000119573 0.001143233 0.000505851 - 22 8 0.000979807 -0.002182794 -0.002648270 - 23 1 -0.001084397 0.000220979 0.001799651 - 24 1 0.001069182 0.000785439 0.000490633 - 25 8 0.003124552 0.001499650 -0.002182895 - 26 1 -0.002462762 0.000746982 0.002910900 - 27 1 -0.000528187 -0.001251417 -0.000647689 - 28 8 0.005555128 0.001506779 -0.008767920 - 29 1 -0.005887776 -0.003946377 0.010706345 - 30 1 -0.000149642 0.002123770 -0.001763817 - 31 8 -0.002707168 -0.000620527 0.000200613 - 32 1 0.001905801 0.001489915 -0.001322383 - 33 1 0.002415031 -0.000191443 -0.000187710 - 34 8 0.001997190 0.000197467 0.001021961 - 35 1 -0.000321545 -0.000407225 -0.001591691 - 36 1 -0.001394795 -0.000235234 0.000565007 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010706345 RMS 0.002559142 - Leave Link 716 at Mon Mar 18 18:10:39 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.011202481 RMS 0.001294320 - Search for a local minimum. - Step number 39 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12943D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 38 39 - DE= -1.05D-03 DEPred=-1.24D-01 R= 8.51D-03 - Trust test= 8.51D-03 RLast= 6.20D+00 DXMaxT set to 1.50D+00 - ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 - ITU= -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -7.25141 0.00016 0.00033 0.00066 0.00317 - Eigenvalues --- 0.00342 0.00406 0.00460 0.00572 0.00597 - Eigenvalues --- 0.00622 0.00636 0.00714 0.00721 0.00803 - Eigenvalues --- 0.00886 0.00938 0.01072 0.01129 0.01231 - Eigenvalues --- 0.01395 0.01446 0.01483 0.01654 0.01890 - Eigenvalues --- 0.02082 0.02318 0.02522 0.02706 0.02809 - Eigenvalues --- 0.02972 0.03381 0.03554 0.03906 0.04162 - Eigenvalues --- 0.04539 0.04799 0.04993 0.05187 0.05629 - Eigenvalues --- 0.05737 0.06069 0.06156 0.06306 0.06476 - Eigenvalues --- 0.07130 0.07251 0.08473 0.08828 0.08927 - Eigenvalues --- 0.09154 0.09598 0.10272 0.10650 0.11861 - Eigenvalues --- 0.12140 0.12812 0.13370 0.13689 0.14116 - Eigenvalues --- 0.14216 0.14729 0.15248 0.15636 0.15826 - Eigenvalues --- 0.16002 0.16062 0.16145 0.16385 0.16913 - Eigenvalues --- 0.17473 0.17885 0.19321 0.20137 0.21926 - Eigenvalues --- 0.24951 0.29863 0.38788 0.40884 0.41650 - Eigenvalues --- 0.43046 0.44328 0.48976 0.49160 0.50434 - Eigenvalues --- 0.51084 0.51557 0.52779 0.53070 0.53291 - Eigenvalues --- 0.53302 0.53369 0.53440 0.53539 0.53696 - Eigenvalues --- 0.53987 0.54374 0.57662 0.59975 0.60969 - Eigenvalues --- 0.65994 1.09504 - Eigenvalue 1 is -7.25D+00 should be greater than 0.000000 Eigenvector: - R38 A8 A9 R32 A3 - 1 0.44295 -0.23565 -0.23462 0.22014 0.21110 - A2 R34 R36 R43 R41 - 1 -0.20793 0.19911 0.19175 0.15873 -0.15006 - RFO step: Lambda=-7.25144845D+00 EMin=-7.25141456D+00 - I= 1 Eig= -7.25D+00 Dot1= -9.41D-03 - I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 9.41D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.10D-03. - Skip linear search -- no minimum in search direction. - Iteration 1 RMS(Cart)= 0.03595736 RMS(Int)= 0.03804598 - Iteration 2 RMS(Cart)= 0.00110713 RMS(Int)= 0.03792039 - Iteration 3 RMS(Cart)= 0.00109305 RMS(Int)= 0.03779632 - Iteration 4 RMS(Cart)= 0.00107928 RMS(Int)= 0.03767372 - Iteration 5 RMS(Cart)= 0.00106581 RMS(Int)= 0.03755257 - Iteration 6 RMS(Cart)= 0.00105264 RMS(Int)= 0.03743284 - Iteration 7 RMS(Cart)= 0.00103974 RMS(Int)= 0.03731449 - Iteration 8 RMS(Cart)= 0.00102711 RMS(Int)= 0.03719751 - Iteration 9 RMS(Cart)= 0.00101474 RMS(Int)= 0.03708185 - Iteration 10 RMS(Cart)= 0.00100261 RMS(Int)= 0.03696750 - Iteration 11 RMS(Cart)= 0.00099073 RMS(Int)= 0.03685444 - Iteration 12 RMS(Cart)= 0.00097908 RMS(Int)= 0.03674263 - Iteration 13 RMS(Cart)= 0.00096764 RMS(Int)= 0.03663205 - Iteration 14 RMS(Cart)= 0.00095640 RMS(Int)= 0.03652269 - Iteration 15 RMS(Cart)= 0.00094536 RMS(Int)= 0.03641452 - Iteration 16 RMS(Cart)= 0.00093448 RMS(Int)= 0.03630753 - Iteration 17 RMS(Cart)= 0.00092375 RMS(Int)= 0.03620171 - Iteration 18 RMS(Cart)= 0.00091312 RMS(Int)= 0.03609704 - Iteration 19 RMS(Cart)= 0.00090251 RMS(Int)= 0.03599353 - Iteration 20 RMS(Cart)= 0.00089172 RMS(Int)= 0.03589123 - Iteration 21 RMS(Cart)= 0.00087998 RMS(Int)= 0.38188235 - Iteration 22 RMS(Cart)= 0.03690326 RMS(Int)= 0.38043949 - Iteration 23 RMS(Cart)= 0.03942802 RMS(Int)= 0.37863187 - Iteration 24 RMS(Cart)= 0.04580667 RMS(Int)= 0.37635831 - Iteration 25 RMS(Cart)= 0.06379413 RMS(Int)= 0.37284783 - Iteration 26 RMS(Cart)= 0.05027820 RMS(Int)= 0.36841044 - Iteration 27 RMS(Cart)= 0.00912474 RMS(Int)= 0.36203138 - Iteration 28 RMS(Cart)= 0.00024912 RMS(Int)= 0.36194097 - Iteration 29 RMS(Cart)= 0.00024817 RMS(Int)= 0.36185070 - Iteration 30 RMS(Cart)= 0.00024725 RMS(Int)= 0.36176056 - Iteration 31 RMS(Cart)= 0.00024630 RMS(Int)= 0.36167056 - Iteration 32 RMS(Cart)= 0.00024537 RMS(Int)= 0.36158071 - Iteration 33 RMS(Cart)= 0.00024444 RMS(Int)= 0.36149098 - Iteration 34 RMS(Cart)= 0.00024353 RMS(Int)= 0.36140140 - Iteration 35 RMS(Cart)= 0.00024262 RMS(Int)= 0.36131194 - Iteration 36 RMS(Cart)= 0.00024172 RMS(Int)= 0.36122262 - Iteration 37 RMS(Cart)= 0.00024082 RMS(Int)= 0.36113343 - Iteration 38 RMS(Cart)= 0.00023993 RMS(Int)= 0.36104437 - Iteration 39 RMS(Cart)= 0.00023905 RMS(Int)= 0.36095543 - Iteration 40 RMS(Cart)= 0.00023817 RMS(Int)= 0.36086663 - Iteration 41 RMS(Cart)= 0.00023730 RMS(Int)= 0.36077795 - Iteration 42 RMS(Cart)= 0.00023644 RMS(Int)= 0.36068940 - Iteration 43 RMS(Cart)= 0.00023557 RMS(Int)= 0.36060098 - Iteration 44 RMS(Cart)= 0.00023472 RMS(Int)= 0.36051268 - Iteration 45 RMS(Cart)= 0.00023387 RMS(Int)= 0.36042451 - Iteration 46 RMS(Cart)= 0.00023303 RMS(Int)= 0.36033646 - Iteration 47 RMS(Cart)= 0.00023219 RMS(Int)= 0.36024853 - Iteration 48 RMS(Cart)= 0.00023136 RMS(Int)= 0.36016072 - Iteration 49 RMS(Cart)= 0.00023053 RMS(Int)= 0.36007303 - Iteration 50 RMS(Cart)= 0.00022971 RMS(Int)= 0.35998546 - Iteration 51 RMS(Cart)= 0.00022889 RMS(Int)= 0.35989801 - Iteration 52 RMS(Cart)= 0.00022808 RMS(Int)= 0.35981068 - Iteration 53 RMS(Cart)= 0.00022728 RMS(Int)= 0.35972346 - Iteration 54 RMS(Cart)= 0.00022648 RMS(Int)= 0.35963636 - Iteration 55 RMS(Cart)= 0.00022568 RMS(Int)= 0.35954937 - Iteration 56 RMS(Cart)= 0.00022489 RMS(Int)= 0.35946250 - Iteration 57 RMS(Cart)= 0.00022411 RMS(Int)= 0.35937574 - Iteration 58 RMS(Cart)= 0.00022333 RMS(Int)= 0.35928910 - Iteration 59 RMS(Cart)= 0.00022255 RMS(Int)= 0.35920257 - Iteration 60 RMS(Cart)= 0.00022178 RMS(Int)= 0.35911614 - Iteration 61 RMS(Cart)= 0.00022101 RMS(Int)= 0.35902983 - Iteration 62 RMS(Cart)= 0.00017556 RMS(Int)= 0.35896114 - Iteration 63 RMS(Cart)= 0.00013112 RMS(Int)= 0.35890975 - Iteration 64 RMS(Cart)= 0.00013092 RMS(Int)= 0.35885838 - Iteration 65 RMS(Cart)= 0.00013071 RMS(Int)= 0.35880702 - Iteration 66 RMS(Cart)= 0.00013051 RMS(Int)= 0.35875567 - Iteration 67 RMS(Cart)= 0.00013031 RMS(Int)= 0.35870434 - Iteration 68 RMS(Cart)= 0.00013011 RMS(Int)= 0.35865302 - Iteration 69 RMS(Cart)= 0.00012991 RMS(Int)= 0.35860171 - Iteration 70 RMS(Cart)= 0.00012971 RMS(Int)= 0.35855041 - Iteration 71 RMS(Cart)= 0.00012951 RMS(Int)= 0.35849913 - Iteration 72 RMS(Cart)= 0.00012931 RMS(Int)= 0.35844786 - Iteration 73 RMS(Cart)= 0.00012911 RMS(Int)= 0.35839660 - Iteration 74 RMS(Cart)= 0.00012891 RMS(Int)= 0.35834535 - Iteration 75 RMS(Cart)= 0.00012871 RMS(Int)= 0.35829412 - Iteration 76 RMS(Cart)= 0.00012852 RMS(Int)= 0.35824290 - Iteration 77 RMS(Cart)= 0.00012832 RMS(Int)= 0.35819169 - Iteration 78 RMS(Cart)= 0.00009067 RMS(Int)= 0.35815546 - Iteration 79 RMS(Cart)= 0.00009061 RMS(Int)= 0.35811923 - Iteration 80 RMS(Cart)= 0.00009055 RMS(Int)= 0.35808298 - Iteration 81 RMS(Cart)= 0.00009048 RMS(Int)= 0.35804673 - Iteration 82 RMS(Cart)= 0.00009042 RMS(Int)= 0.35801048 - Iteration 83 RMS(Cart)= 0.00009035 RMS(Int)= 0.35797421 - Iteration 84 RMS(Cart)= 0.00009030 RMS(Int)= 0.35793794 - Iteration 85 RMS(Cart)= 0.00009023 RMS(Int)= 0.35790166 - Iteration 86 RMS(Cart)= 0.00009017 RMS(Int)= 0.35786537 - Iteration 87 RMS(Cart)= 0.00009011 RMS(Int)= 0.35782907 - Iteration 88 RMS(Cart)= 0.00005324 RMS(Int)= 0.35780760 - Iteration 89 RMS(Cart)= 0.00005324 RMS(Int)= 0.35778613 - Iteration 90 RMS(Cart)= 0.00005325 RMS(Int)= 0.35776464 - Iteration 91 RMS(Cart)= 0.00005326 RMS(Int)= 0.35774313 - Iteration 92 RMS(Cart)= 0.00005326 RMS(Int)= 0.35772161 - Iteration 93 RMS(Cart)= 0.00005327 RMS(Int)= 0.35770008 - Iteration 94 RMS(Cart)= 0.00005327 RMS(Int)= 0.35767854 - Iteration 95 RMS(Cart)= 0.00005328 RMS(Int)= 0.35765698 - Iteration 96 RMS(Cart)= 0.00005328 RMS(Int)= 0.35763540 - Iteration 97 RMS(Cart)= 0.00005329 RMS(Int)= 0.35761381 - Iteration 98 RMS(Cart)= 0.00005329 RMS(Int)= 0.35759221 - Iteration 99 RMS(Cart)= 0.00005330 RMS(Int)= 0.35757060 - Iteration100 RMS(Cart)= 0.00005330 RMS(Int)= 0.35754897 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01789093 RMS(Int)= 0.01891148 - Iteration 2 RMS(Cart)= 0.00034919 RMS(Int)= 0.01887044 - Iteration 3 RMS(Cart)= 0.00034685 RMS(Int)= 0.01882968 - Iteration 4 RMS(Cart)= 0.00034452 RMS(Int)= 0.01878919 - Iteration 5 RMS(Cart)= 0.00034223 RMS(Int)= 0.01874896 - Iteration 6 RMS(Cart)= 0.00033995 RMS(Int)= 0.01870901 - Iteration 7 RMS(Cart)= 0.00033771 RMS(Int)= 0.01866932 - Iteration 8 RMS(Cart)= 0.00033549 RMS(Int)= 0.01862988 - Iteration 9 RMS(Cart)= 0.00033329 RMS(Int)= 0.01859071 - Iteration 10 RMS(Cart)= 0.00033111 RMS(Int)= 0.01855179 - Iteration 11 RMS(Cart)= 0.00032896 RMS(Int)= 0.01851312 - Iteration 12 RMS(Cart)= 0.00032684 RMS(Int)= 0.01847471 - Iteration 13 RMS(Cart)= 0.00032473 RMS(Int)= 0.01843654 - Iteration 14 RMS(Cart)= 0.00032265 RMS(Int)= 0.01839861 - Iteration 15 RMS(Cart)= 0.00032059 RMS(Int)= 0.01836093 - Iteration 16 RMS(Cart)= 0.00031855 RMS(Int)= 0.01832348 - Iteration 17 RMS(Cart)= 0.00031654 RMS(Int)= 0.01828627 - Iteration 18 RMS(Cart)= 0.00031454 RMS(Int)= 0.01824930 - Iteration 19 RMS(Cart)= 0.00031256 RMS(Int)= 0.01821255 - Iteration 20 RMS(Cart)= 0.00031061 RMS(Int)= 0.01817604 - Iteration 21 RMS(Cart)= 0.00030868 RMS(Int)= 0.01813975 - Iteration 22 RMS(Cart)= 0.00030676 RMS(Int)= 0.01810369 - Iteration 23 RMS(Cart)= 0.00030487 RMS(Int)= 0.01806785 - Iteration 24 RMS(Cart)= 0.00030299 RMS(Int)= 0.01803223 - Iteration 25 RMS(Cart)= 0.00030114 RMS(Int)= 0.01799683 - Iteration 26 RMS(Cart)= 0.00029930 RMS(Int)= 0.01796164 - Iteration 27 RMS(Cart)= 0.00029748 RMS(Int)= 0.01792667 - Iteration 28 RMS(Cart)= 0.00029568 RMS(Int)= 0.01789190 - Iteration 29 RMS(Cart)= 0.00029390 RMS(Int)= 0.01785735 - Iteration 30 RMS(Cart)= 0.00029213 RMS(Int)= 0.01782300 - Iteration 31 RMS(Cart)= 0.00029038 RMS(Int)= 0.01778886 - Iteration 32 RMS(Cart)= 0.00028865 RMS(Int)= 0.01775492 - Iteration 33 RMS(Cart)= 0.00028694 RMS(Int)= 0.01772119 - Iteration 34 RMS(Cart)= 0.00028525 RMS(Int)= 0.01768765 - Iteration 35 RMS(Cart)= 0.00028357 RMS(Int)= 0.01765431 - Iteration 36 RMS(Cart)= 0.00028190 RMS(Int)= 0.01762116 - Iteration 37 RMS(Cart)= 0.00028026 RMS(Int)= 0.01758821 - Iteration 38 RMS(Cart)= 0.00027862 RMS(Int)= 0.01755545 - Iteration 39 RMS(Cart)= 0.00027701 RMS(Int)= 0.01752288 - Iteration 40 RMS(Cart)= 0.00027541 RMS(Int)= 0.01749049 - Iteration 41 RMS(Cart)= 0.00027382 RMS(Int)= 0.01745830 - Iteration 42 RMS(Cart)= 0.00027225 RMS(Int)= 0.01742628 - Iteration 43 RMS(Cart)= 0.00027070 RMS(Int)= 0.01739445 - Iteration 44 RMS(Cart)= 0.00026916 RMS(Int)= 0.01736280 - Iteration 45 RMS(Cart)= 0.00026763 RMS(Int)= 0.01733133 - Iteration 46 RMS(Cart)= 0.00026612 RMS(Int)= 0.01730004 - Iteration 47 RMS(Cart)= 0.00026462 RMS(Int)= 0.01726892 - Iteration 48 RMS(Cart)= 0.00026314 RMS(Int)= 0.01723797 - Iteration 49 RMS(Cart)= 0.00026167 RMS(Int)= 0.01720720 - Iteration 50 RMS(Cart)= 0.00026021 RMS(Int)= 0.01717660 - Iteration 51 RMS(Cart)= 0.00025877 RMS(Int)= 0.01714617 - Iteration 52 RMS(Cart)= 0.00025734 RMS(Int)= 0.01711591 - Iteration 53 RMS(Cart)= 0.00025593 RMS(Int)= 0.01708581 - Iteration 54 RMS(Cart)= 0.00025452 RMS(Int)= 0.01705588 - Iteration 55 RMS(Cart)= 0.00025313 RMS(Int)= 0.01702611 - Iteration 56 RMS(Cart)= 0.00025175 RMS(Int)= 0.01699650 - Iteration 57 RMS(Cart)= 0.00025039 RMS(Int)= 0.01696705 - Iteration 58 RMS(Cart)= 0.00024903 RMS(Int)= 0.01693776 - Iteration 59 RMS(Cart)= 0.00024769 RMS(Int)= 0.01690863 - Iteration 60 RMS(Cart)= 0.00024636 RMS(Int)= 0.01687966 - Iteration 61 RMS(Cart)= 0.00024504 RMS(Int)= 0.01685084 - Iteration 62 RMS(Cart)= 0.00024374 RMS(Int)= 0.01682217 - Iteration 63 RMS(Cart)= 0.00024244 RMS(Int)= 0.01679366 - Iteration 64 RMS(Cart)= 0.00024116 RMS(Int)= 0.01676529 - Iteration 65 RMS(Cart)= 0.00023989 RMS(Int)= 0.01673708 - Iteration 66 RMS(Cart)= 0.00023862 RMS(Int)= 0.01670901 - Iteration 67 RMS(Cart)= 0.00023737 RMS(Int)= 0.01668109 - Iteration 68 RMS(Cart)= 0.00023613 RMS(Int)= 0.01665332 - Iteration 69 RMS(Cart)= 0.00023491 RMS(Int)= 0.01662569 - Iteration 70 RMS(Cart)= 0.00023369 RMS(Int)= 0.01659820 - Iteration 71 RMS(Cart)= 0.00023248 RMS(Int)= 0.01657086 - Iteration 72 RMS(Cart)= 0.00023128 RMS(Int)= 0.01654365 - Iteration 73 RMS(Cart)= 0.00023009 RMS(Int)= 0.01651659 - Iteration 74 RMS(Cart)= 0.00022892 RMS(Int)= 0.01648966 - Iteration 75 RMS(Cart)= 0.00022775 RMS(Int)= 0.01646287 - Iteration 76 RMS(Cart)= 0.00022659 RMS(Int)= 0.01643622 - Iteration 77 RMS(Cart)= 0.00022544 RMS(Int)= 0.01640970 - Iteration 78 RMS(Cart)= 0.00022430 RMS(Int)= 0.01638331 - Iteration 79 RMS(Cart)= 0.00022317 RMS(Int)= 0.01635706 - Iteration 80 RMS(Cart)= 0.00022205 RMS(Int)= 0.01633094 - Iteration 81 RMS(Cart)= 0.00022094 RMS(Int)= 0.01630495 - Iteration 82 RMS(Cart)= 0.00021984 RMS(Int)= 0.01627909 - Iteration 83 RMS(Cart)= 0.00021875 RMS(Int)= 0.01625336 - Iteration 84 RMS(Cart)= 0.00021767 RMS(Int)= 0.01622775 - Iteration 85 RMS(Cart)= 0.00021659 RMS(Int)= 0.01620227 - Iteration 86 RMS(Cart)= 0.00021553 RMS(Int)= 0.01617692 - Iteration 87 RMS(Cart)= 0.00021447 RMS(Int)= 0.01615169 - Iteration 88 RMS(Cart)= 0.00021342 RMS(Int)= 0.01612658 - Iteration 89 RMS(Cart)= 0.00021238 RMS(Int)= 0.01610159 - Iteration 90 RMS(Cart)= 0.00021135 RMS(Int)= 0.01607673 - Iteration 91 RMS(Cart)= 0.00021032 RMS(Int)= 0.01605199 - Iteration 92 RMS(Cart)= 0.00020931 RMS(Int)= 0.01602736 - Iteration 93 RMS(Cart)= 0.00020830 RMS(Int)= 0.01600286 - Iteration 94 RMS(Cart)= 0.00020730 RMS(Int)= 0.01597847 - Iteration 95 RMS(Cart)= 0.00020631 RMS(Int)= 0.01595420 - Iteration 96 RMS(Cart)= 0.00020532 RMS(Int)= 0.01593004 - Iteration 97 RMS(Cart)= 0.00020434 RMS(Int)= 0.01590600 - Iteration 98 RMS(Cart)= 0.00020338 RMS(Int)= 0.01588207 - Iteration 99 RMS(Cart)= 0.00020241 RMS(Int)= 0.01585826 - Iteration100 RMS(Cart)= 0.00020146 RMS(Int)= 0.01583456 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00894547 RMS(Int)= 0.00945379 - Iteration 2 RMS(Cart)= 0.00005009 RMS(Int)= 0.00944790 - Iteration 3 RMS(Cart)= 0.00004999 RMS(Int)= 0.00944203 - Iteration 4 RMS(Cart)= 0.00004990 RMS(Int)= 0.00943617 - Iteration 5 RMS(Cart)= 0.00004981 RMS(Int)= 0.00943032 - Iteration 6 RMS(Cart)= 0.00004972 RMS(Int)= 0.00942448 - Iteration 7 RMS(Cart)= 0.00004963 RMS(Int)= 0.00941865 - Iteration 8 RMS(Cart)= 0.00004953 RMS(Int)= 0.00941283 - Iteration 9 RMS(Cart)= 0.00004944 RMS(Int)= 0.00940702 - Iteration 10 RMS(Cart)= 0.00004935 RMS(Int)= 0.00940122 - Iteration 11 RMS(Cart)= 0.00004926 RMS(Int)= 0.00939544 - Iteration 12 RMS(Cart)= 0.00004917 RMS(Int)= 0.00938966 - Iteration 13 RMS(Cart)= 0.00004908 RMS(Int)= 0.00938389 - Iteration 14 RMS(Cart)= 0.00004899 RMS(Int)= 0.00937814 - Iteration 15 RMS(Cart)= 0.00004890 RMS(Int)= 0.00937240 - Iteration 16 RMS(Cart)= 0.00004881 RMS(Int)= 0.00936666 - Iteration 17 RMS(Cart)= 0.00004872 RMS(Int)= 0.00936094 - Iteration 18 RMS(Cart)= 0.00004863 RMS(Int)= 0.00935523 - Iteration 19 RMS(Cart)= 0.00004854 RMS(Int)= 0.00934952 - Iteration 20 RMS(Cart)= 0.00004846 RMS(Int)= 0.00934383 - Iteration 21 RMS(Cart)= 0.00004837 RMS(Int)= 0.00933815 - Iteration 22 RMS(Cart)= 0.00004828 RMS(Int)= 0.00933248 - Iteration 23 RMS(Cart)= 0.00004819 RMS(Int)= 0.00932682 - Iteration 24 RMS(Cart)= 0.00004810 RMS(Int)= 0.00932117 - Iteration 25 RMS(Cart)= 0.00004802 RMS(Int)= 0.00931553 - Iteration 26 RMS(Cart)= 0.00004793 RMS(Int)= 0.00930990 - Iteration 27 RMS(Cart)= 0.00004784 RMS(Int)= 0.00930427 - Iteration 28 RMS(Cart)= 0.00004776 RMS(Int)= 0.00929866 - Iteration 29 RMS(Cart)= 0.00004767 RMS(Int)= 0.00929306 - Iteration 30 RMS(Cart)= 0.00004759 RMS(Int)= 0.00928747 - Iteration 31 RMS(Cart)= 0.00004750 RMS(Int)= 0.00928189 - Iteration 32 RMS(Cart)= 0.00004742 RMS(Int)= 0.00927632 - Iteration 33 RMS(Cart)= 0.00004733 RMS(Int)= 0.00927076 - Iteration 34 RMS(Cart)= 0.00004725 RMS(Int)= 0.00926521 - Iteration 35 RMS(Cart)= 0.00004716 RMS(Int)= 0.00925967 - Iteration 36 RMS(Cart)= 0.00004708 RMS(Int)= 0.00925414 - Iteration 37 RMS(Cart)= 0.00004699 RMS(Int)= 0.00924862 - Iteration 38 RMS(Cart)= 0.00004691 RMS(Int)= 0.00924311 - Iteration 39 RMS(Cart)= 0.00004683 RMS(Int)= 0.00923761 - Iteration 40 RMS(Cart)= 0.00004674 RMS(Int)= 0.00923212 - Iteration 41 RMS(Cart)= 0.00004666 RMS(Int)= 0.00922664 - Iteration 42 RMS(Cart)= 0.00004658 RMS(Int)= 0.00922117 - Iteration 43 RMS(Cart)= 0.00004649 RMS(Int)= 0.00921571 - Iteration 44 RMS(Cart)= 0.00004641 RMS(Int)= 0.00921025 - Iteration 45 RMS(Cart)= 0.00004633 RMS(Int)= 0.00920481 - Iteration 46 RMS(Cart)= 0.00004625 RMS(Int)= 0.00919938 - Iteration 47 RMS(Cart)= 0.00004617 RMS(Int)= 0.00919395 - Iteration 48 RMS(Cart)= 0.00004609 RMS(Int)= 0.00918854 - Iteration 49 RMS(Cart)= 0.00004600 RMS(Int)= 0.00918313 - Iteration 50 RMS(Cart)= 0.00004592 RMS(Int)= 0.00917774 - Iteration 51 RMS(Cart)= 0.00004584 RMS(Int)= 0.00917235 - Iteration 52 RMS(Cart)= 0.00004576 RMS(Int)= 0.00916698 - Iteration 53 RMS(Cart)= 0.00004568 RMS(Int)= 0.00916161 - Iteration 54 RMS(Cart)= 0.00004560 RMS(Int)= 0.00915625 - Iteration 55 RMS(Cart)= 0.00004552 RMS(Int)= 0.00915091 - Iteration 56 RMS(Cart)= 0.00004544 RMS(Int)= 0.00914557 - Iteration 57 RMS(Cart)= 0.00004536 RMS(Int)= 0.00914024 - Iteration 58 RMS(Cart)= 0.00004529 RMS(Int)= 0.00913492 - Iteration 59 RMS(Cart)= 0.00004521 RMS(Int)= 0.00912961 - Iteration 60 RMS(Cart)= 0.00004513 RMS(Int)= 0.00912431 - Iteration 61 RMS(Cart)= 0.00004505 RMS(Int)= 0.00911901 - Iteration 62 RMS(Cart)= 0.00004497 RMS(Int)= 0.00911373 - Iteration 63 RMS(Cart)= 0.00004489 RMS(Int)= 0.00910846 - Iteration 64 RMS(Cart)= 0.00004482 RMS(Int)= 0.00910319 - Iteration 65 RMS(Cart)= 0.00004474 RMS(Int)= 0.00909793 - Iteration 66 RMS(Cart)= 0.00004466 RMS(Int)= 0.00909269 - Iteration 67 RMS(Cart)= 0.00004459 RMS(Int)= 0.00908745 - Iteration 68 RMS(Cart)= 0.00004451 RMS(Int)= 0.00908222 - Iteration 69 RMS(Cart)= 0.00004443 RMS(Int)= 0.00907700 - Iteration 70 RMS(Cart)= 0.00004436 RMS(Int)= 0.00907179 - Iteration 71 RMS(Cart)= 0.00004428 RMS(Int)= 0.00906659 - Iteration 72 RMS(Cart)= 0.00004420 RMS(Int)= 0.00906139 - Iteration 73 RMS(Cart)= 0.00004413 RMS(Int)= 0.00905621 - Iteration 74 RMS(Cart)= 0.00004405 RMS(Int)= 0.00905103 - Iteration 75 RMS(Cart)= 0.00004398 RMS(Int)= 0.00904587 - Iteration 76 RMS(Cart)= 0.00004390 RMS(Int)= 0.00904071 - Iteration 77 RMS(Cart)= 0.00004383 RMS(Int)= 0.00903556 - Iteration 78 RMS(Cart)= 0.00004375 RMS(Int)= 0.00903042 - Iteration 79 RMS(Cart)= 0.00004368 RMS(Int)= 0.00902529 - Iteration 80 RMS(Cart)= 0.00004361 RMS(Int)= 0.00902017 - Iteration 81 RMS(Cart)= 0.00004353 RMS(Int)= 0.00901505 - Iteration 82 RMS(Cart)= 0.00004346 RMS(Int)= 0.00900995 - Iteration 83 RMS(Cart)= 0.00004338 RMS(Int)= 0.00900485 - Iteration 84 RMS(Cart)= 0.00004331 RMS(Int)= 0.00899976 - Iteration 85 RMS(Cart)= 0.00004324 RMS(Int)= 0.00899468 - Iteration 86 RMS(Cart)= 0.00004317 RMS(Int)= 0.00898961 - Iteration 87 RMS(Cart)= 0.00004309 RMS(Int)= 0.00898455 - Iteration 88 RMS(Cart)= 0.00004302 RMS(Int)= 0.00897949 - Iteration 89 RMS(Cart)= 0.00004295 RMS(Int)= 0.00897445 - Iteration 90 RMS(Cart)= 0.00004288 RMS(Int)= 0.00896941 - Iteration 91 RMS(Cart)= 0.00004280 RMS(Int)= 0.00896438 - Iteration 92 RMS(Cart)= 0.00004273 RMS(Int)= 0.00895936 - Iteration 93 RMS(Cart)= 0.00004266 RMS(Int)= 0.00895435 - Iteration 94 RMS(Cart)= 0.00004259 RMS(Int)= 0.00894934 - Iteration 95 RMS(Cart)= 0.00004252 RMS(Int)= 0.00894435 - Iteration 96 RMS(Cart)= 0.00004245 RMS(Int)= 0.00893936 - Iteration 97 RMS(Cart)= 0.00004238 RMS(Int)= 0.00893438 - Iteration 98 RMS(Cart)= 0.00004231 RMS(Int)= 0.00892941 - Iteration 99 RMS(Cart)= 0.00004224 RMS(Int)= 0.00892445 - Iteration100 RMS(Cart)= 0.00004217 RMS(Int)= 0.00891950 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 5.68D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.04146053 RMS(Int)= 0.00112451 - Iteration 2 RMS(Cart)= 0.00258794 RMS(Int)= 0.00011930 - Iteration 3 RMS(Cart)= 0.00067413 RMS(Int)= 0.00001092 - Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001087 - ITry= 4 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85232 -0.00048 0.00000 0.05833 0.00729 1.85961 - R2 1.83334 0.00161 0.00000 0.06042 0.00755 1.84089 - R3 3.79249 0.00054 0.00000 0.01938 0.00242 3.79491 - R4 3.67468 0.00069 0.00000 0.04006 0.00501 3.67969 - R5 4.54715 -0.00030 0.00000 0.02343 0.00290 4.55005 - R6 4.98360 0.00064 0.00000 -0.00864 -0.00106 4.98255 - R7 1.88017 -0.00326 0.00000 0.02603 0.00326 1.88343 - R8 1.84047 0.00217 0.00000 0.08983 0.01123 1.85170 - R9 3.45270 -0.00142 0.00000 -0.00416 -0.00053 3.45218 - R10 3.91196 0.00187 0.00000 -0.01374 -0.00172 3.91024 - R11 4.10661 -0.00118 0.00000 0.00974 0.00122 4.10783 - R12 4.90334 0.00177 0.00000 0.02195 0.00274 4.90608 - R13 1.83419 -0.00091 0.00000 -0.01884 -0.00235 1.83184 - R14 1.86803 -0.00016 0.00000 0.01883 0.00236 1.87039 - R15 7.38309 -0.00063 0.00000 0.00213 0.00027 7.38335 - R16 6.07664 0.00017 0.00000 -0.01570 -0.00196 6.07468 - R17 1.83669 -0.00051 0.00000 -0.01282 -0.00160 1.83509 - R18 1.83972 -0.00137 0.00000 -0.05157 -0.00645 1.83328 - R19 3.93147 -0.00037 0.00000 0.00163 0.00020 3.93168 - R20 3.72544 0.00024 0.00000 0.01281 0.00160 3.72704 - R21 4.84232 -0.00057 0.00000 -0.01960 -0.00245 4.83987 - R22 1.85179 -0.00183 0.00000 -0.03553 -0.00444 1.84735 - R23 1.83514 -0.00132 0.00000 -0.02539 -0.00317 1.83197 - R24 4.61684 -0.00174 0.00000 -0.05719 -0.00715 4.60969 - R25 1.85222 -0.00117 0.00000 -0.03268 -0.00408 1.84814 - R26 1.87192 0.00009 0.00000 0.01748 0.00218 1.87410 - R27 4.01988 0.00002 0.00000 0.00571 0.00071 4.02059 - R28 1.83640 -0.00026 0.00000 0.04101 0.00513 1.84152 - R29 1.83737 -0.00021 0.00000 0.01490 0.00188 1.83925 - R30 3.49903 0.00105 0.00000 0.03312 0.00415 3.50319 - R31 4.80834 -0.00091 0.00000 -0.02251 -0.00283 4.80551 - R32 1.87240 -0.00324 0.00000 -0.13208 -0.01651 1.85589 - R33 1.83572 -0.00125 0.00000 0.01129 0.00141 1.83713 - R34 1.86828 -0.00383 0.00000 -0.11947 -0.01493 1.85335 - R35 1.83486 -0.00144 0.00000 -0.02733 -0.00342 1.83145 - R36 6.60623 -0.00194 0.00000 -0.11505 -0.01436 6.59187 - R37 5.69206 0.00281 0.00000 0.06275 0.00782 5.69988 - R38 1.87443 -0.01120 0.00000 -0.26577 -0.03323 1.84120 - R39 1.85802 -0.00186 0.00000 -0.03210 -0.00401 1.85400 - R40 1.85533 -0.00072 0.00000 -0.02037 -0.00255 1.85279 - R41 1.82950 0.00194 0.00000 0.09004 0.01125 1.84075 - R42 1.85479 -0.00161 0.00000 -0.06492 -0.00811 1.84667 - R43 1.83632 -0.00150 0.00000 -0.09524 -0.01190 1.82442 - A1 1.84679 0.00033 0.00000 0.03779 0.00476 1.85155 - A2 2.27580 0.00158 0.00000 0.12476 0.01561 2.29141 - A3 1.80787 -0.00136 0.00000 -0.12666 -0.01583 1.79203 - A4 3.07057 0.00057 0.00000 0.07618 0.00952 3.08009 - A5 2.80956 0.00081 0.00000 0.04032 0.00502 2.81458 - A6 2.35975 0.00011 0.00000 -0.00585 -0.00070 2.35905 - A7 1.36291 0.00003 0.00000 -0.00017 -0.00001 1.36290 - A8 3.11970 0.00399 0.00000 0.14139 0.01768 3.13738 - A9 1.75691 0.00394 0.00000 0.14077 0.01759 1.77450 - A10 1.83313 -0.00281 0.00000 -0.07391 -0.00919 1.82393 - A11 2.25330 0.00283 0.00000 0.07714 0.00966 2.26296 - A12 3.07148 0.00019 0.00000 -0.00898 -0.00112 3.07036 - A13 2.34393 0.00082 0.00000 0.02909 0.00363 2.34756 - A14 0.82247 -0.00087 0.00000 -0.02510 -0.00314 0.81934 - A15 1.86742 -0.00143 0.00000 -0.01311 -0.00164 1.86579 - A16 1.43492 0.00048 0.00000 0.00580 0.00072 1.43564 - A17 2.98056 0.00095 0.00000 0.00734 0.00092 2.98148 - A18 1.61974 -0.00044 0.00000 0.00018 0.00002 1.61977 - A19 1.04331 0.00165 0.00000 0.05378 0.00672 1.05003 - A20 1.84096 -0.00050 0.00000 -0.01118 -0.00140 1.83956 - A21 2.08450 -0.00010 0.00000 -0.00512 -0.00064 2.08386 - A22 2.05052 0.00012 0.00000 -0.00038 -0.00005 2.05047 - A23 2.06620 0.00018 0.00000 0.00768 0.00096 2.06716 - A24 1.36300 0.00039 0.00000 0.01043 0.00130 1.36430 - A25 1.84358 -0.00019 0.00000 0.01300 0.00163 1.84521 - A26 1.48493 -0.00150 0.00000 -0.02924 -0.00366 1.48127 - A27 1.69808 0.00140 0.00000 0.02961 0.00370 1.70178 - A28 2.93705 0.00009 0.00000 0.00259 0.00032 2.93738 - A29 1.91423 0.00003 0.00000 -0.00269 -0.00034 1.91389 - A30 2.57069 -0.00005 0.00000 0.01242 0.00155 2.57224 - A31 1.76892 0.00006 0.00000 -0.00729 -0.00091 1.76801 - A32 2.52616 -0.00010 0.00000 0.00319 0.00040 2.52656 - A33 0.85719 -0.00062 0.00000 -0.01570 -0.00196 0.85523 - A34 2.24894 0.00045 0.00000 0.00768 0.00096 2.24990 - A35 2.20074 0.00031 0.00000 0.01209 0.00151 2.20226 - A36 1.28930 -0.00008 0.00000 0.01017 0.00126 1.29056 - A37 1.93683 -0.00009 0.00000 0.01069 0.00133 1.93816 - A38 1.92090 -0.00017 0.00000 -0.01362 -0.00170 1.91920 - A39 1.51171 0.00153 0.00000 0.05465 0.00681 1.51852 - A40 0.91656 -0.00024 0.00000 -0.00366 -0.00045 0.91611 - A41 1.49008 0.00013 0.00000 -0.00860 -0.00108 1.48899 - A42 2.58289 0.00165 0.00000 0.07606 0.00950 2.59239 - A43 1.84474 -0.00000 0.00000 -0.00312 -0.00040 1.84434 - A44 2.02233 0.00065 0.00000 0.02659 0.00333 2.02565 - A45 2.24356 0.00016 0.00000 -0.00458 -0.00058 2.24298 - A46 1.83743 0.00062 0.00000 0.06804 0.00851 1.84593 - A47 2.04389 -0.00005 0.00000 -0.01185 -0.00148 2.04241 - A48 1.83240 -0.00027 0.00000 -0.00459 -0.00058 1.83182 - A49 2.03023 -0.00046 0.00000 -0.02775 -0.00348 2.02675 - A50 1.76901 0.00116 0.00000 0.00182 0.00024 1.76925 - A51 2.41414 0.00061 0.00000 0.02885 0.00361 2.41774 - A52 2.65488 -0.00093 0.00000 0.00111 0.00013 2.65502 - A53 2.67318 -0.00013 0.00000 0.04630 0.00581 2.67899 - A54 1.81840 -0.00068 0.00000 -0.01187 -0.00150 1.81690 - A55 1.65139 0.00108 0.00000 0.06825 0.00855 1.65994 - A56 2.67596 -0.00241 0.00000 -0.05338 -0.00666 2.66931 - A57 1.85147 -0.00217 0.00000 -0.03328 -0.00416 1.84732 - A58 3.09206 -0.00045 0.00000 -0.00778 -0.00097 3.09110 - A59 2.80883 -0.00052 0.00000 -0.01966 -0.00245 2.80638 - A60 1.85714 -0.00013 0.00000 -0.04131 -0.00516 1.85197 - A61 1.56115 -0.00065 0.00000 -0.01803 -0.00225 1.55889 - A62 2.56484 0.00008 0.00000 0.01236 0.00154 2.56638 - A63 1.71310 -0.00060 0.00000 -0.01718 -0.00215 1.71095 - A64 2.53986 0.00028 0.00000 0.01622 0.00203 2.54188 - A65 1.02637 0.00071 0.00000 0.03010 0.00376 1.03013 - A66 3.59004 0.00113 0.00000 0.06686 0.00840 3.59844 - A67 3.16087 0.00031 0.00000 0.00595 0.00077 3.16164 - A68 2.07666 -0.00045 0.00000 -0.00650 -0.00082 2.07584 - A69 3.11833 -0.00021 0.00000 -0.00118 -0.00016 3.11818 - D1 -3.09906 -0.00013 0.00000 -0.00003 -0.00002 -3.09908 - D2 -0.93209 -0.00046 0.00000 -0.04222 -0.00522 -0.93731 - D3 0.96417 0.00073 0.00000 0.04505 0.00564 0.96981 - D4 2.22383 -0.00001 0.00000 0.03005 0.00376 2.22759 - D5 -1.47200 -0.00051 0.00000 -0.04703 -0.00588 -1.47788 - D6 -0.21234 -0.00124 0.00000 -0.06203 -0.00775 -0.22009 - D7 0.79245 0.00010 0.00000 0.01037 0.00133 0.79377 - D8 -2.10408 -0.00073 0.00000 -0.03078 -0.00381 -2.10789 - D9 2.97424 0.00038 0.00000 0.02846 0.00352 2.97776 - D10 0.07771 -0.00044 0.00000 -0.01268 -0.00162 0.07609 - D11 2.63306 0.00000 0.00000 0.00181 0.00025 2.63331 - D12 1.97189 0.00034 0.00000 0.00726 0.00092 1.97281 - D13 -2.27553 0.00018 0.00000 0.00151 0.00019 -2.27534 - D14 -0.06058 -0.00096 0.00000 -0.04453 -0.00557 -0.06615 - D15 -0.46930 -0.00025 0.00000 -0.02795 -0.00350 -0.47280 - D16 -0.57287 -0.00012 0.00000 -0.01151 -0.00144 -0.57431 - D17 0.45430 -0.00149 0.00000 -0.06779 -0.00845 0.44585 - D18 -3.07432 -0.00070 0.00000 -0.00205 -0.00024 -3.07456 - D19 0.06497 -0.00028 0.00000 0.01313 0.00162 0.06660 - D20 -1.73421 -0.00012 0.00000 -0.00754 -0.00094 -1.73515 - D21 0.16670 0.00009 0.00000 -0.00088 -0.00011 0.16659 - D22 -1.83733 -0.00008 0.00000 0.00609 0.00076 -1.83657 - D23 0.06359 0.00014 0.00000 0.01275 0.00159 0.06517 - D24 2.36919 0.00038 0.00000 0.01259 0.00158 2.37077 - D25 -2.01308 0.00059 0.00000 0.01925 0.00241 -2.01067 - D26 -1.37854 0.00110 0.00000 0.04791 0.00600 -1.37254 - D27 1.06346 0.00002 0.00000 0.00081 0.00010 1.06357 - D28 2.96191 -0.00058 0.00000 -0.02373 -0.00296 2.95895 - D29 -1.18215 -0.00005 0.00000 0.01373 0.00172 -1.18043 - D30 1.75798 -0.00002 0.00000 0.01583 0.00198 1.75996 - D31 3.13766 -0.00020 0.00000 -0.00403 -0.00050 3.13716 - D32 -0.20539 -0.00017 0.00000 -0.00194 -0.00024 -0.20564 - D33 1.60458 -0.00012 0.00000 0.01029 0.00129 1.60587 - D34 -1.87441 0.00009 0.00000 0.02100 0.00263 -1.87179 - D35 -1.62756 0.00006 0.00000 -0.00323 -0.00040 -1.62797 - D36 1.17663 0.00027 0.00000 0.00748 0.00094 1.17756 - D37 3.02143 0.00007 0.00000 -0.00331 -0.00041 3.02102 - D38 -0.11040 -0.00002 0.00000 -0.00401 -0.00050 -0.11090 - D39 2.10784 0.00069 0.00000 0.02754 0.00345 2.11129 - D40 -1.09410 0.00088 0.00000 0.02907 0.00364 -1.09046 - D41 -1.85735 0.00004 0.00000 -0.00142 -0.00017 -1.85752 - D42 0.47674 0.00027 0.00000 0.00724 0.00090 0.47765 - D43 2.46351 0.00025 0.00000 0.01217 0.00152 2.46503 - D44 -0.90348 0.00107 0.00000 0.03870 0.00484 -0.89864 - D45 1.34249 -0.00012 0.00000 -0.00271 -0.00033 1.34216 - D46 -2.60660 0.00011 0.00000 0.00595 0.00074 -2.60586 - D47 -0.61984 0.00009 0.00000 0.01088 0.00136 -0.61848 - D48 2.29636 0.00091 0.00000 0.03741 0.00468 2.30104 - D49 0.59576 0.00027 0.00000 0.00762 0.00095 0.59671 - D50 1.91181 0.00039 0.00000 0.00741 0.00093 1.91273 - D51 -2.08877 -0.00033 0.00000 -0.00801 -0.00100 -2.08978 - D52 -0.09532 0.00005 0.00000 0.00253 0.00032 -0.09500 - D53 -2.03664 -0.00005 0.00000 0.00047 0.00006 -2.03658 - D54 -2.30323 -0.00004 0.00000 -0.00290 -0.00036 -2.30359 - D55 0.00813 0.00002 0.00000 -0.00034 -0.00004 0.00808 - D56 -0.25846 0.00004 0.00000 -0.00371 -0.00046 -0.25893 - D57 -2.02085 0.00003 0.00000 0.00783 0.00098 -2.01987 - D58 2.47761 0.00031 0.00000 0.00055 0.00007 2.47768 - D59 0.54435 0.00051 0.00000 -0.00320 -0.00040 0.54395 - D60 2.42313 0.00032 0.00000 0.00025 0.00003 2.42316 - D61 2.30758 -0.00006 0.00000 -0.00160 -0.00020 2.30738 - D62 -2.09684 -0.00025 0.00000 0.00185 0.00023 -2.09661 - D63 3.08479 -0.00006 0.00000 0.00447 0.00056 3.08535 - D64 0.12669 -0.00016 0.00000 -0.00505 -0.00063 0.12606 - D65 -0.92082 0.00009 0.00000 -0.01073 -0.00134 -0.92216 - D66 -2.89847 -0.00007 0.00000 -0.00719 -0.00090 -2.89936 - D67 1.89723 0.00030 0.00000 -0.00032 -0.00004 1.89719 - D68 -0.08041 0.00013 0.00000 0.00322 0.00040 -0.08001 - D69 -1.06093 0.00035 0.00000 0.00939 0.00117 -1.05976 - D70 -0.74918 0.00002 0.00000 -0.00199 -0.00025 -0.74943 - D71 1.91193 0.00045 0.00000 0.01362 0.00170 1.91363 - D72 0.03985 -0.00014 0.00000 -0.00218 -0.00027 0.03958 - D73 0.35160 -0.00046 0.00000 -0.01356 -0.00169 0.34991 - D74 3.01271 -0.00004 0.00000 0.00206 0.00026 3.01296 - D75 0.66171 -0.00034 0.00000 -0.00201 -0.00025 0.66146 - D76 -0.17638 -0.00003 0.00000 -0.00062 -0.00008 -0.17646 - D77 -1.42033 -0.00009 0.00000 0.01044 0.00131 -1.41902 - D78 2.34837 0.00173 0.00000 0.08082 0.01010 2.35847 - D79 -0.67461 0.00074 0.00000 0.02901 0.00364 -0.67097 - D80 -1.57718 -0.00004 0.00000 -0.00666 -0.00084 -1.57802 - D81 -2.62419 -0.00001 0.00000 -0.01362 -0.00171 -2.62590 - D82 1.79735 -0.00208 0.00000 -0.06878 -0.00861 1.78875 - D83 0.42808 -0.00013 0.00000 0.00704 0.00088 0.42897 - D84 -2.85785 -0.00154 0.00000 -0.03365 -0.00421 -2.86206 - D85 -0.09402 0.00093 0.00000 0.03289 0.00411 -0.08991 - D86 2.71000 0.00089 0.00000 0.02180 0.00272 2.71272 - D87 0.02686 0.00041 0.00000 0.00318 0.00040 0.02726 - D88 -3.06845 0.00061 0.00000 0.01260 0.00158 -3.06687 - D89 -1.92030 0.00084 0.00000 0.03694 0.00461 -1.91569 - D90 2.44083 0.00015 0.00000 0.00359 0.00045 2.44128 - D91 3.06898 -0.00013 0.00000 0.00023 0.00003 3.06901 - D92 2.12779 0.00030 0.00000 0.00554 0.00069 2.12848 - Item Value Threshold Converged? - Maximum Force 0.011202 0.000450 NO - RMS Force 0.001294 0.000300 NO - Maximum Displacement 0.188796 0.001800 NO - RMS Displacement 0.044686 0.001200 NO - Predicted change in Energy=-2.157006D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:10:40 2024, MaxMem= 13421772800 cpu: 16.7 elap: 1.0 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.321320 3.626057 -0.878856 - 2 1 0 -0.384914 3.695780 -1.173243 - 3 1 0 -1.584204 2.700624 -1.031969 - 4 8 0 -1.604381 0.294036 -0.958889 - 5 1 0 -0.637650 0.495826 -0.824508 - 6 1 0 -1.608471 -0.685375 -0.928971 - 7 8 0 1.127788 0.175849 -0.760376 - 8 1 0 1.630590 0.463676 0.016808 - 9 1 0 0.970225 -0.795864 -0.657482 - 10 8 0 1.067106 -3.954992 1.906024 - 11 1 0 1.680143 -3.572892 2.555018 - 12 1 0 0.487727 -4.543919 2.414583 - 13 8 0 -2.573542 -2.747489 -1.271413 - 14 1 0 -1.636250 -2.857212 -1.016266 - 15 1 0 -3.089378 -3.149984 -0.556071 - 16 8 0 0.194951 -2.500170 -0.488099 - 17 1 0 0.209739 -2.724934 0.463601 - 18 1 0 0.772270 -3.212983 -0.865100 - 19 8 0 1.466823 3.948041 -1.720100 - 20 1 0 2.070331 3.420095 -1.166308 - 21 1 0 1.592079 3.623171 -2.628979 - 22 8 0 -3.225015 1.082901 1.195139 - 23 1 0 -2.672048 0.798802 0.434863 - 24 1 0 -4.146925 0.971971 0.907236 - 25 8 0 -0.797517 6.695783 1.245157 - 26 1 0 -0.187321 6.700192 0.477362 - 27 1 0 -0.738852 7.589100 1.616393 - 28 8 0 -2.705437 3.807231 1.674247 - 29 1 0 -2.191681 4.045911 0.881537 - 30 1 0 -2.885151 2.849163 1.563084 - 31 8 0 1.112501 6.665783 -1.001262 - 32 1 0 1.265089 5.726613 -1.237830 - 33 1 0 1.958573 6.991026 -0.644587 - 34 8 0 1.796596 -4.721112 -0.732166 - 35 1 0 1.839051 -4.682669 0.243372 - 36 1 0 2.711015 -4.700058 -1.041148 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.984064 0.000000 - 3 H 0.974155 1.564797 0.000000 - 4 O 3.344980 3.620070 2.407782 0.000000 - 5 H 3.204482 3.228808 2.408348 0.996668 0.000000 - 6 H 4.321275 4.555358 3.387652 0.979877 1.532528 - 7 O 4.232742 3.853394 3.715260 2.741919 1.795346 - 8 H 4.417764 3.990611 4.054476 3.383164 2.419454 - 9 H 4.985335 4.719881 4.346352 2.811996 2.069208 - 10 O 8.422140 8.374041 7.743286 5.779170 5.492884 - 11 H 8.522038 8.426030 7.929655 6.171610 5.774757 - 12 H 8.992658 9.029211 8.285833 6.258038 6.095671 - 13 O 6.507246 6.805545 5.542387 3.207463 3.803485 - 14 H 6.492368 6.673244 5.558102 3.151932 3.503832 - 15 H 7.010345 7.386441 6.059838 3.772102 4.401699 - 16 O 6.323166 6.260628 5.523536 3.356609 3.127681 - 17 H 6.669439 6.652702 5.906915 3.798512 3.570796 - 18 H 7.152327 7.011779 6.368011 4.237505 3.967970 - 19 O 2.930036 1.947208 3.367246 4.833579 4.141096 - 20 H 3.410036 2.470684 3.727105 4.828951 4.000167 - 21 H 3.398651 2.456204 3.672915 4.908125 4.243594 - 22 O 3.793831 4.527973 3.204574 2.808665 3.334380 - 23 H 3.397601 4.026098 2.636650 1.826813 2.411759 - 24 H 4.268295 5.089229 3.649150 3.225919 3.942165 - 25 O 3.769486 3.875425 4.665348 6.818446 6.538237 - 26 H 3.546208 3.433662 4.497322 6.716376 6.355456 - 27 H 4.719242 4.802633 5.623667 7.784547 7.502184 - 28 O 2.909801 3.674976 3.131349 4.526397 4.635184 - 29 H 2.008180 2.758463 2.416677 4.220030 4.234230 - 30 H 3.002033 3.802030 2.906686 3.811745 4.036094 - 31 O 3.895947 3.330578 4.795378 6.926933 6.415812 - 32 H 3.351226 2.617435 4.161426 6.150167 5.581432 - 33 H 4.704848 4.077996 5.577534 7.592305 6.997168 - 34 O 8.911686 8.706182 8.160996 6.063807 5.757649 - 35 H 8.960037 8.783577 8.237608 6.170109 5.838769 - 36 H 9.252581 8.949432 8.556816 6.600787 6.185281 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.873542 0.000000 - 8 H 3.564595 0.969365 0.000000 - 9 H 2.595301 0.989767 1.573909 0.000000 - 10 O 5.087858 4.917033 4.838521 4.069526 0.000000 - 11 H 5.593828 5.034877 4.768527 4.305348 0.971086 - 12 H 5.519217 5.724181 5.668463 4.870145 0.970128 - 13 O 2.302377 4.744145 5.444798 4.091948 4.980812 - 14 H 2.173768 4.111550 4.771560 3.342394 4.129531 - 15 H 2.899385 5.374699 5.972004 4.693884 4.897583 - 16 O 2.596186 2.846998 3.331723 1.880000 2.934108 - 17 H 3.066748 3.279554 3.519329 2.357219 2.080554 - 18 H 3.472868 3.409038 3.877151 2.434083 2.883857 - 19 O 5.617105 3.907102 3.896725 4.886757 8.704394 - 20 H 5.517680 3.402690 3.214583 4.386734 8.052179 - 21 H 5.630019 3.948578 4.121174 4.878664 8.847056 - 22 O 3.201852 4.857332 5.034760 4.956007 6.656428 - 23 H 2.279039 4.031801 4.335870 4.123388 6.224479 - 24 H 3.544320 5.589037 5.867786 5.635496 7.242835 - 25 O 7.737311 7.087913 6.800272 7.929043 10.832939 - 26 H 7.651408 6.769680 6.512376 7.669331 10.823475 - 27 H 8.700692 8.005602 7.677538 8.854324 11.688089 - 28 O 5.306938 5.814460 5.720804 6.335293 8.633534 - 29 H 5.099327 5.356503 5.309418 5.984063 8.699638 - 30 H 4.509236 5.352453 5.336051 5.751614 7.876196 - 31 O 7.838906 6.494421 6.306426 7.470917 11.011596 - 32 H 7.033231 5.572952 5.422749 6.554880 10.181183 - 33 H 8.469463 6.866604 6.568965 7.849372 11.274557 - 34 O 5.283975 4.942502 5.241235 4.011987 2.842383 - 35 H 5.407231 5.011846 5.155546 4.083338 1.972264 - 36 H 5.898154 5.134190 5.380589 4.291886 3.455920 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544173 0.000000 - 13 O 5.780718 5.117138 0.000000 - 14 H 4.925923 4.373440 0.977577 0.000000 - 15 H 5.710172 4.854228 0.969434 1.552120 0.000000 - 16 O 3.552054 3.562049 2.887785 1.939004 3.348686 - 17 H 2.693537 2.681849 3.279853 2.369636 3.479163 - 18 H 3.556820 3.550870 3.402387 2.439343 3.874506 - 19 O 8.653702 9.495663 7.833006 7.512384 8.514452 - 20 H 7.931101 8.874285 7.721120 7.291490 8.376211 - 21 H 8.869323 9.662218 7.731797 7.417433 8.490501 - 22 O 6.898279 6.850738 4.602193 4.789465 4.582843 - 23 H 6.522908 6.515223 3.936656 4.067566 4.092557 - 24 H 7.571373 7.360512 4.588728 4.966487 4.500020 - 25 O 10.644257 11.373228 9.932914 9.852777 10.268212 - 26 H 10.646142 11.429723 9.900048 9.781324 10.320653 - 27 H 11.459607 12.220955 10.888093 10.810256 11.205913 - 28 O 8.629906 8.971405 7.187396 7.266143 7.316049 - 29 H 8.708485 9.127685 7.136616 7.180757 7.392799 - 30 H 7.941576 8.170619 6.281241 6.385571 6.365712 - 31 O 10.853562 11.735236 10.112843 9.911776 10.686593 - 32 H 10.051803 10.928323 9.303044 9.063604 9.910608 - 33 H 11.041347 12.024012 10.759723 10.490409 11.328271 - 34 O 3.483898 3.412706 4.825359 3.916537 5.135387 - 35 H 2.569156 2.561149 5.050789 4.122705 5.222801 - 36 H 3.907123 4.112112 5.638448 4.721802 6.023504 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977993 0.000000 - 18 H 0.991730 1.523180 0.000000 - 19 O 6.686921 7.132840 7.245253 0.000000 - 20 H 6.247123 6.624182 6.765605 0.974492 0.000000 - 21 H 6.635558 7.195370 7.107486 0.973288 1.552215 - 22 O 5.231430 5.179990 6.219124 6.222619 6.251367 - 23 H 4.467075 4.552169 5.444966 5.629549 5.650228 - 24 H 5.731895 5.731007 6.697276 6.875613 6.996225 - 25 O 9.410352 9.506593 10.251881 4.633581 4.976932 - 26 H 9.258775 9.433497 10.049581 3.890935 4.307863 - 27 H 10.348635 10.421519 11.185986 5.408743 5.745915 - 28 O 7.271266 7.254868 8.235663 5.380444 5.570151 - 29 H 7.100922 7.196237 8.032888 4.490294 4.769702 - 30 H 6.504595 6.469758 7.484813 5.561161 5.686154 - 31 O 9.226046 9.547061 9.885561 2.833443 3.388093 - 32 H 8.329901 8.685464 8.960925 1.853807 2.444086 - 33 H 9.654929 9.934102 10.275103 3.264706 3.610572 - 34 O 2.749076 2.816505 1.827941 8.731493 8.157368 - 35 H 2.828677 2.556537 2.127606 8.859059 8.227726 - 36 H 3.387617 3.524452 2.449718 8.763481 8.146350 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.654415 0.000000 - 23 H 5.962127 0.982092 0.000000 - 24 H 7.243607 0.972168 1.558328 0.000000 - 25 O 5.491816 6.115529 6.240579 6.640388 0.000000 - 26 H 4.720559 6.426255 6.403287 6.976803 0.980749 - 27 H 6.259793 6.977756 7.158310 7.476915 0.969161 - 28 O 6.084429 2.814513 3.253895 3.271834 3.488267 - 29 H 5.178732 3.153657 3.312701 3.643178 3.016245 - 30 H 6.182076 1.835912 2.349952 2.355007 4.388141 - 31 O 3.483812 7.403161 7.127884 7.982695 2.948808 - 32 H 2.542968 6.902495 6.525509 7.516504 3.370291 - 33 H 3.926140 8.072181 7.807144 8.712880 3.354748 - 34 O 8.559602 7.913132 7.197235 8.391918 11.873699 - 35 H 8.791949 7.732556 7.101634 8.261209 11.722808 - 36 H 8.546892 8.583709 7.835396 9.110404 12.140930 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.546523 0.000000 - 28 O 4.017793 4.263019 0.000000 - 29 H 3.350526 3.899348 0.974322 0.000000 - 30 H 4.825713 5.203503 0.981096 1.541951 0.000000 - 31 O 1.969023 3.336486 5.468667 4.618038 6.092921 - 32 H 2.449334 3.953634 5.284818 4.389275 5.774888 - 33 H 2.438897 3.570130 6.104632 5.312943 6.744665 - 34 O 11.655260 12.786146 9.939405 9.765812 9.192170 - 35 H 11.564189 12.614558 9.735409 9.635463 8.988227 - 36 H 11.860520 13.037926 10.444391 10.209070 9.751402 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980453 0.000000 - 33 H 0.974083 1.559358 0.000000 - 34 O 11.410600 10.473450 11.713585 0.000000 - 35 H 11.439596 10.529793 11.708027 0.977218 0.000000 - 36 H 11.477769 10.528289 11.721982 0.965440 1.552616 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.62D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.705144 -0.410695 0.941388 - 2 1 0 2.700233 0.572382 0.897588 - 3 1 0 1.803195 -0.673929 1.198628 - 4 8 0 -0.594167 -0.897685 1.198825 - 5 1 0 -0.469268 -0.022673 0.738281 - 6 1 0 -1.570150 -0.984946 1.197336 - 7 8 0 -0.927740 1.585674 0.085371 - 8 1 0 -0.679559 1.813027 -0.823686 - 9 1 0 -1.883819 1.330281 0.067326 - 10 8 0 -5.037390 0.309897 -2.293786 - 11 1 0 -4.704113 0.691337 -3.122301 - 12 1 0 -5.578006 -0.450573 -2.559431 - 13 8 0 -3.549949 -1.926457 1.900822 - 14 1 0 -3.733103 -1.143536 1.344813 - 15 1 0 -3.909472 -2.684033 1.414381 - 16 8 0 -3.521274 0.418652 0.215906 - 17 1 0 -3.745269 0.090865 -0.677879 - 18 1 0 -4.277989 1.034975 0.392141 - 19 8 0 2.804590 2.512914 0.774853 - 20 1 0 2.231300 2.849889 0.062518 - 21 1 0 2.469655 2.916213 1.594889 - 22 8 0 0.323154 -3.092421 -0.294578 - 23 1 0 -0.004761 -2.336044 0.239154 - 24 1 0 0.285087 -3.866244 0.292670 - 25 8 0 5.726601 -0.415410 -1.312453 - 26 1 0 5.681756 0.418722 -0.798566 - 27 1 0 6.612963 -0.420374 -1.704383 - 28 8 0 2.998496 -2.565466 -0.991963 - 29 1 0 3.194781 -1.795676 -0.427870 - 30 1 0 2.057492 -2.767531 -0.801619 - 31 8 0 5.542769 2.138735 0.149743 - 32 1 0 4.594169 2.292243 0.344372 - 33 1 0 5.800563 2.834048 -0.481859 - 34 8 0 -5.862209 1.836618 -0.042578 - 35 1 0 -5.825977 1.546293 -0.974969 - 36 1 0 -5.913918 2.800437 -0.063922 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5226872 0.1482925 0.1317002 - Leave Link 202 at Mon Mar 18 18:10:40 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 822.3965675331 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3402 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.97D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 191 - GePol: Fraction of low-weight points (<1% of avg) = 5.61% - GePol: Cavity surface area = 421.733 Ang**2 - GePol: Cavity volume = 370.617 Ang**3 - Leave Link 301 at Mon Mar 18 18:10:40 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.35D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:10:41 2024, MaxMem= 13421772800 cpu: 9.9 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:10:41 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999957 0.009192 -0.001080 0.001063 Ang= 1.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.438772288649 - Leave Link 401 at Mon Mar 18 18:10:42 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34720812. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2896. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2496 1391. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1553. - Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1598 1542. - E= -917.239562539132 - DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.239562539132 IErMin= 1 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-04 BMatP= 8.43D-04 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.02D-04 MaxDP=6.16D-03 OVMax= 9.62D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.01D-04 CP: 1.00D+00 - E= -917.240685665869 Delta-E= -0.001123126737 Rises=F Damp=F - DIIS: error= 3.98D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.240685665869 IErMin= 2 ErrMin= 3.98D-04 - ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 8.43D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 - Coeff-Com: 0.175D+00 0.825D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.174D+00 0.826D+00 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=5.38D-05 MaxDP=3.28D-03 DE=-1.12D-03 OVMax= 4.44D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.36D-05 CP: 1.00D+00 9.89D-01 - E= -917.240665060577 Delta-E= 0.000020605292 Rises=F Damp=F - DIIS: error= 4.54D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.240685665869 IErMin= 2 ErrMin= 3.98D-04 - ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.38D-04 - IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 - Coeff-Com: -0.176D-01 0.536D+00 0.481D+00 - Coeff-En: 0.000D+00 0.538D+00 0.462D+00 - Coeff: -0.563D-02 0.538D+00 0.468D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.79D-05 MaxDP=1.83D-03 DE= 2.06D-05 OVMax= 2.20D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.12D-05 CP: 1.00D+00 1.03D+00 5.46D-01 - E= -917.240791308081 Delta-E= -0.000126247504 Rises=F Damp=F - DIIS: error= 3.05D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.240791308081 IErMin= 4 ErrMin= 3.05D-05 - ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 1.38D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-01 0.127D+00 0.126D+00 0.758D+00 - Coeff: -0.117D-01 0.127D+00 0.126D+00 0.758D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.90D-06 MaxDP=9.08D-05 DE=-1.26D-04 OVMax= 1.26D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.65D-06 CP: 1.00D+00 1.03D+00 5.59D-01 9.70D-01 - E= -917.240791628058 Delta-E= -0.000000319978 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.240791628058 IErMin= 5 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 5.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.581D-02 0.525D-01 0.530D-01 0.412D+00 0.488D+00 - Coeff: -0.581D-02 0.525D-01 0.530D-01 0.412D+00 0.488D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=9.98D-07 MaxDP=4.98D-05 DE=-3.20D-07 OVMax= 5.97D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 8.36D-07 CP: 1.00D+00 1.03D+00 5.60D-01 9.90D-01 8.17D-01 - E= -917.240791726767 Delta-E= -0.000000098708 Rises=F Damp=F - DIIS: error= 3.57D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.240791726767 IErMin= 6 ErrMin= 3.57D-06 - ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-09 BMatP= 1.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.174D-03-0.518D-02-0.520D-02 0.945D-03 0.185D+00 0.824D+00 - Coeff: 0.174D-03-0.518D-02-0.520D-02 0.945D-03 0.185D+00 0.824D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.76D-07 MaxDP=1.09D-05 DE=-9.87D-08 OVMax= 1.32D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.20D-07 CP: 1.00D+00 1.03D+00 5.60D-01 1.00D+00 8.71D-01 - CP: 8.47D-01 - E= -917.240791732354 Delta-E= -0.000000005587 Rises=F Damp=F - DIIS: error= 5.80D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.240791732354 IErMin= 7 ErrMin= 5.80D-07 - ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 7.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-03-0.299D-02-0.297D-02-0.525D-02 0.753D-01 0.366D+00 - Coeff-Com: 0.569D+00 - Coeff: 0.150D-03-0.299D-02-0.297D-02-0.525D-02 0.753D-01 0.366D+00 - Coeff: 0.569D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=4.48D-08 MaxDP=2.22D-06 DE=-5.59D-09 OVMax= 2.46D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.69D-08 CP: 1.00D+00 1.03D+00 5.61D-01 1.00D+00 8.73D-01 - CP: 8.57D-01 8.16D-01 - E= -917.240791732484 Delta-E= -0.000000000130 Rises=F Damp=F - DIIS: error= 2.87D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.240791732484 IErMin= 8 ErrMin= 2.87D-07 - ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.12D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.578D-04-0.960D-03-0.930D-03-0.313D-02 0.163D-01 0.906D-01 - Coeff-Com: 0.318D+00 0.581D+00 - Coeff: 0.578D-04-0.960D-03-0.930D-03-0.313D-02 0.163D-01 0.906D-01 - Coeff: 0.318D+00 0.581D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=1.54D-08 MaxDP=7.36D-07 DE=-1.30D-10 OVMax= 7.97D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.02D-08 CP: 1.00D+00 1.03D+00 5.61D-01 1.00D+00 8.75D-01 - CP: 8.59D-01 8.48D-01 7.32D-01 - E= -917.240791732510 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 2.63D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.240791732510 IErMin= 9 ErrMin= 2.63D-08 - ErrMax= 2.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 3.85D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.602D-05-0.632D-04-0.530D-04-0.501D-03-0.597D-03 0.193D-03 - Coeff-Com: 0.418D-01 0.139D+00 0.820D+00 - Coeff: 0.602D-05-0.632D-04-0.530D-04-0.501D-03-0.597D-03 0.193D-03 - Coeff: 0.418D-01 0.139D+00 0.820D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=2.88D-09 MaxDP=1.50D-07 DE=-2.60D-11 OVMax= 1.66D-07 - - Error on total polarization charges = 0.01832 - SCF Done: E(RB3LYP) = -917.240791733 A.U. after 9 cycles - NFock= 9 Conv=0.29D-08 -V/T= 2.0095 - KE= 9.086458958746D+02 PE=-3.808678262119D+03 EE= 1.160395006978D+03 - Leave Link 502 at Mon Mar 18 18:10:56 2024, MaxMem= 13421772800 cpu: 367.2 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 267 - Leave Link 701 at Mon Mar 18 18:10:58 2024, MaxMem= 13421772800 cpu: 37.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:10:58 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:11:00 2024, MaxMem= 13421772800 cpu: 58.4 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.04966255D+00 5.03769316D+00-2.63953796D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002731308 -0.001858638 -0.001785430 - 2 1 -0.004226638 -0.001393417 0.001373738 - 3 1 0.001259381 0.002047332 -0.001434233 - 4 8 0.010504493 -0.001195913 0.005072886 - 5 1 -0.007333593 -0.001121458 -0.001687406 - 6 1 -0.007899380 0.003837454 -0.003428463 - 7 8 -0.000547590 -0.003317676 -0.001594560 - 8 1 -0.000278251 -0.001253852 0.001159898 - 9 1 0.002407761 0.002179726 0.001188634 - 10 8 0.000715678 0.001018088 -0.001834749 - 11 1 -0.000093691 0.000155270 0.000448818 - 12 1 -0.000746640 -0.000873643 0.000768717 - 13 8 -0.000226011 0.002520529 -0.000598767 - 14 1 0.003697155 -0.001430285 0.000964125 - 15 1 -0.000038698 0.000035042 0.000320344 - 16 8 0.000949741 -0.001668827 -0.000612982 - 17 1 0.000636992 0.000497264 0.001068441 - 18 1 -0.001760471 0.002379601 0.000358435 - 19 8 0.000027969 -0.003246572 0.001790286 - 20 1 -0.001810880 0.001283736 -0.002154016 - 21 1 0.000050096 0.001348743 0.001398444 - 22 8 -0.004314820 -0.000676719 0.003258883 - 23 1 0.002576508 -0.002144146 -0.004174625 - 24 1 0.002098504 0.000416820 0.000231391 - 25 8 0.001548582 0.000606757 -0.000639142 - 26 1 0.000896974 0.000064943 -0.001511108 - 27 1 -0.000330851 0.000416754 0.000071243 - 28 8 -0.001489261 0.000445230 0.002898639 - 29 1 0.002125550 0.000417089 -0.001463633 - 30 1 -0.000740968 -0.000123827 -0.000626935 - 31 8 0.000557358 0.002435624 0.004660482 - 32 1 0.001728696 0.000681425 -0.001331189 - 33 1 -0.002964082 -0.001992058 -0.002061137 - 34 8 -0.003214650 -0.000126626 -0.000254339 - 35 1 -0.000848458 -0.000265958 0.002270278 - 36 1 0.004352184 -0.000097810 -0.002110968 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010504493 RMS 0.002371191 - Leave Link 716 at Mon Mar 18 18:11:00 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012511441 RMS 0.002047217 - Search for a local minimum. - Step number 40 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20472D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 40 39 - ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 - ITU= 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00016 0.00032 0.00066 0.00317 0.00342 - Eigenvalues --- 0.00405 0.00459 0.00573 0.00596 0.00621 - Eigenvalues --- 0.00634 0.00712 0.00720 0.00801 0.00882 - Eigenvalues --- 0.00936 0.01068 0.01127 0.01226 0.01394 - Eigenvalues --- 0.01443 0.01481 0.01646 0.01889 0.02073 - Eigenvalues --- 0.02318 0.02510 0.02695 0.02802 0.02969 - Eigenvalues --- 0.03379 0.03537 0.03900 0.04160 0.04530 - Eigenvalues --- 0.04793 0.04980 0.05186 0.05624 0.05733 - Eigenvalues --- 0.06071 0.06159 0.06306 0.06459 0.07131 - Eigenvalues --- 0.07256 0.08472 0.08824 0.08922 0.09157 - Eigenvalues --- 0.09593 0.10258 0.10648 0.11850 0.12129 - Eigenvalues --- 0.12800 0.13345 0.13638 0.14121 0.14168 - Eigenvalues --- 0.14701 0.15248 0.15631 0.15810 0.15999 - Eigenvalues --- 0.16049 0.16115 0.16383 0.16783 0.17469 - Eigenvalues --- 0.17880 0.19311 0.19881 0.21572 0.24406 - Eigenvalues --- 0.27859 0.37810 0.40798 0.41540 0.42992 - Eigenvalues --- 0.43556 0.45903 0.48994 0.49269 0.50616 - Eigenvalues --- 0.51086 0.51565 0.53055 0.53174 0.53296 - Eigenvalues --- 0.53346 0.53384 0.53448 0.53625 0.53711 - Eigenvalues --- 0.54034 0.54797 0.59299 0.60060 0.61197 - Eigenvalues --- 0.68917 1.20994 - RFO step: Lambda=-1.17212431D-03 EMin= 1.62440546D-04 - Quartic linear search produced a step of -0.53369. - Iteration 1 RMS(Cart)= 0.04090214 RMS(Int)= 0.00270424 - Iteration 2 RMS(Cart)= 0.00286766 RMS(Int)= 0.00008761 - Iteration 3 RMS(Cart)= 0.00003514 RMS(Int)= 0.00008394 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008394 - ITry= 1 IFail=0 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85961 -0.00781 -0.00389 -0.00316 -0.00707 1.85254 - R2 1.84089 -0.00128 -0.00403 -0.00339 -0.00737 1.83351 - R3 3.79491 -0.00163 -0.00129 0.02873 0.02744 3.82235 - R4 3.67969 -0.00320 -0.00267 0.03554 0.03286 3.71255 - R5 4.55005 -0.00054 -0.00155 0.00139 -0.00006 4.54999 - R6 4.98255 0.00202 0.00056 0.05490 0.05540 5.03795 - R7 1.88343 -0.00628 -0.00174 -0.00657 -0.00828 1.87515 - R8 1.85170 -0.00604 -0.00599 -0.00323 -0.00923 1.84247 - R9 3.45218 -0.00208 0.00028 -0.02003 -0.01970 3.43248 - R10 3.91024 0.00292 0.00092 0.04813 0.04912 3.95935 - R11 4.10783 -0.00208 -0.00065 -0.03865 -0.03931 4.06852 - R12 4.90608 0.00008 -0.00146 0.05974 0.05812 4.96420 - R13 1.83184 0.00009 0.00126 -0.00098 0.00029 1.83212 - R14 1.87039 -0.00450 -0.00126 -0.00121 -0.00253 1.86786 - R15 7.38335 -0.00074 -0.00014 0.01269 0.01250 7.39585 - R16 6.07468 0.00094 0.00105 0.01155 0.01257 6.08725 - R17 1.83509 0.00031 0.00085 0.00034 0.00120 1.83629 - R18 1.83328 0.00109 0.00344 -0.00108 0.00238 1.83565 - R19 3.93168 -0.00067 -0.00011 0.00463 0.00451 3.93618 - R20 3.72704 -0.00024 -0.00086 0.00101 0.00016 3.72720 - R21 4.83987 0.00025 0.00131 0.00947 0.01076 4.85063 - R22 1.84735 0.00061 0.00237 -0.00126 0.00111 1.84847 - R23 1.83197 0.00025 0.00169 -0.00153 0.00016 1.83213 - R24 4.60969 -0.00032 0.00381 -0.00534 -0.00132 4.60837 - R25 1.84814 0.00030 0.00218 -0.00154 0.00064 1.84878 - R26 1.87410 -0.00157 -0.00117 -0.00093 -0.00218 1.87192 - R27 4.02059 0.00047 -0.00038 0.00891 0.00854 4.02914 - R28 1.84152 -0.00236 -0.00274 -0.00243 -0.00518 1.83634 - R29 1.83925 -0.00219 -0.00100 -0.00109 -0.00207 1.83718 - R30 3.50319 0.00078 -0.00222 -0.01210 -0.01431 3.48888 - R31 4.80551 0.00067 0.00151 -0.00958 -0.00808 4.79744 - R32 1.85589 0.00389 0.00881 -0.00010 0.00871 1.86459 - R33 1.83713 -0.00211 -0.00075 -0.00383 -0.00458 1.83255 - R34 1.85335 0.00175 0.00797 -0.00736 0.00061 1.85395 - R35 1.83145 0.00039 0.00182 -0.00674 -0.00492 1.82653 - R36 6.59187 0.00313 0.00766 0.01975 0.02741 6.61928 - R37 5.69988 -0.00129 -0.00417 0.01581 0.01164 5.71152 - R38 1.84120 0.00096 0.01773 -0.01229 0.00545 1.84665 - R39 1.85400 0.00032 0.00214 -0.00323 -0.00109 1.85292 - R40 1.85279 0.00141 0.00136 0.00003 0.00139 1.85418 - R41 1.84075 -0.00400 -0.00601 -0.00299 -0.00900 1.83175 - R42 1.84667 0.00232 0.00433 0.00270 0.00703 1.85370 - R43 1.82442 0.00479 0.00635 0.00427 0.01062 1.83504 - A1 1.85155 -0.00485 -0.00254 0.00035 -0.00214 1.84941 - A2 2.29141 -0.00783 -0.00833 -0.02890 -0.03718 2.25423 - A3 1.79203 0.01251 0.00845 0.01548 0.02386 1.81589 - A4 3.08009 -0.00648 -0.00508 -0.01381 -0.01876 3.06133 - A5 2.81458 -0.00048 -0.00268 0.00409 0.00145 2.81603 - A6 2.35905 0.00093 0.00037 0.01437 0.01474 2.37380 - A7 1.36290 0.00073 0.00000 -0.00217 -0.00216 1.36074 - A8 3.13738 -0.00135 -0.00944 0.01049 0.00103 3.13841 - A9 1.77450 -0.00207 -0.00939 0.01259 0.00318 1.77768 - A10 1.82393 -0.00034 0.00491 -0.02677 -0.02197 1.80197 - A11 2.26296 -0.00077 -0.00515 0.01891 0.01373 2.27669 - A12 3.07036 0.00100 0.00060 0.02034 0.02087 3.09123 - A13 2.34756 -0.00044 -0.00194 0.00100 -0.00042 2.34714 - A14 0.81934 0.00007 0.00167 -0.00941 -0.00786 0.81147 - A15 1.86579 -0.00075 0.00087 -0.00690 -0.00605 1.85973 - A16 1.43564 0.00010 -0.00039 0.00195 0.00155 1.43719 - A17 2.98148 0.00066 -0.00049 0.00528 0.00474 2.98621 - A18 1.61977 -0.00035 -0.00001 -0.00634 -0.00640 1.61337 - A19 1.05003 -0.00180 -0.00359 0.01471 0.01101 1.06103 - A20 1.83956 -0.00013 0.00075 0.00059 0.00131 1.84087 - A21 2.08386 0.00002 0.00034 0.00230 0.00266 2.08652 - A22 2.05047 0.00024 0.00003 0.00212 0.00216 2.05263 - A23 2.06716 0.00003 -0.00051 -0.01019 -0.01072 2.05645 - A24 1.36430 0.00016 -0.00070 -0.00212 -0.00287 1.36143 - A25 1.84521 -0.00021 -0.00087 -0.00071 -0.00158 1.84363 - A26 1.48127 -0.00024 0.00195 -0.03655 -0.03477 1.44650 - A27 1.70178 0.00008 -0.00198 0.02660 0.02471 1.72649 - A28 2.93738 0.00006 -0.00017 -0.00114 -0.00143 2.93595 - A29 1.91389 -0.00006 0.00018 0.01369 0.01382 1.92772 - A30 2.57224 -0.00019 -0.00083 -0.01856 -0.01928 2.55295 - A31 1.76801 0.00025 0.00049 0.00418 0.00462 1.77263 - A32 2.52656 -0.00034 -0.00021 0.00328 0.00304 2.52960 - A33 0.85523 -0.00017 0.00105 -0.00389 -0.00266 0.85256 - A34 2.24990 0.00022 -0.00051 -0.00262 -0.00323 2.24668 - A35 2.20226 0.00025 -0.00081 -0.00600 -0.00695 2.19530 - A36 1.29056 0.00006 -0.00067 -0.00602 -0.00661 1.28395 - A37 1.93816 0.00015 -0.00071 -0.00107 -0.00194 1.93622 - A38 1.91920 0.00016 0.00091 -0.00765 -0.00669 1.91251 - A39 1.51852 -0.00131 -0.00363 0.01793 0.01467 1.53319 - A40 0.91611 0.00004 0.00024 -0.00810 -0.00794 0.90817 - A41 1.48899 0.00040 0.00058 0.01142 0.01199 1.50098 - A42 2.59239 -0.00201 -0.00507 -0.00947 -0.01473 2.57766 - A43 1.84434 0.00016 0.00021 0.00144 0.00164 1.84598 - A44 2.02565 -0.00096 -0.00177 -0.01125 -0.01323 2.01242 - A45 2.24298 0.00030 0.00031 0.00528 0.00557 2.24855 - A46 1.84593 -0.00058 -0.00454 0.00009 -0.00445 1.84148 - A47 2.04241 0.00051 0.00079 0.01487 0.01559 2.05800 - A48 1.83182 0.00006 0.00031 0.00190 0.00221 1.83403 - A49 2.02675 -0.00009 0.00186 0.00849 0.01035 2.03710 - A50 1.76925 0.00005 -0.00013 0.01207 0.01194 1.78119 - A51 2.41774 -0.00005 -0.00193 -0.00998 -0.01192 2.40583 - A52 2.65502 -0.00012 -0.00007 -0.01261 -0.01268 2.64233 - A53 2.67899 -0.00080 -0.00310 0.00730 0.00419 2.68318 - A54 1.81690 0.00112 0.00080 0.00951 0.01031 1.82721 - A55 1.65994 -0.00948 -0.00456 0.01107 0.00650 1.66644 - A56 2.66931 0.00707 0.00355 -0.01869 -0.01515 2.65416 - A57 1.84732 -0.00164 0.00222 -0.00131 0.00091 1.84823 - A58 3.09110 -0.00034 0.00052 -0.00320 -0.00276 3.08834 - A59 2.80638 0.00064 0.00131 0.00135 0.00278 2.80916 - A60 1.85197 0.00113 0.00276 0.00306 0.00581 1.85778 - A61 1.55889 -0.00031 0.00120 0.00265 0.00385 1.56274 - A62 2.56638 0.00017 -0.00082 -0.00236 -0.00317 2.56321 - A63 1.71095 -0.00014 0.00115 -0.00081 0.00032 1.71128 - A64 2.54188 0.00015 -0.00108 -0.00113 -0.00224 2.53964 - A65 1.03013 0.00045 -0.00201 -0.00617 -0.00816 1.02197 - A66 3.59844 -0.00241 -0.00448 -0.01418 -0.01879 3.57965 - A67 3.16164 -0.00010 -0.00041 -0.00648 -0.00674 3.15489 - A68 2.07584 0.00023 0.00044 0.00775 0.00817 2.08401 - A69 3.11818 0.00006 0.00008 0.00744 0.00753 3.12571 - D1 -3.09908 0.00001 0.00001 0.00577 0.00582 -3.09326 - D2 -0.93731 0.00697 0.00279 0.00434 0.00734 -0.92997 - D3 0.96981 -0.00291 -0.00301 -0.00828 -0.01126 0.95854 - D4 2.22759 -0.00244 -0.00201 -0.00048 -0.00249 2.22510 - D5 -1.47788 0.00127 0.00314 0.01654 0.01972 -1.45816 - D6 -0.22009 0.00174 0.00414 0.02433 0.02849 -0.19160 - D7 0.79377 -0.00093 -0.00071 -0.00999 -0.01060 0.78318 - D8 -2.10789 -0.00080 0.00203 -0.01713 -0.01501 -2.12290 - D9 2.97776 -0.00028 -0.00188 -0.01616 -0.01813 2.95963 - D10 0.07609 -0.00016 0.00086 -0.02330 -0.02254 0.05355 - D11 2.63331 0.00118 -0.00013 -0.00268 -0.00281 2.63050 - D12 1.97281 0.00121 -0.00049 0.01396 0.01353 1.98634 - D13 -2.27534 0.00160 -0.00010 0.01040 0.01032 -2.26502 - D14 -0.06615 0.00275 0.00297 0.01901 0.02214 -0.04401 - D15 -0.47280 0.00112 0.00187 0.00683 0.00873 -0.46407 - D16 -0.57431 0.00067 0.00077 0.03891 0.03968 -0.53463 - D17 0.44585 0.00126 0.00451 0.00902 0.01363 0.45947 - D18 -3.07456 -0.00035 0.00013 0.00379 0.00397 -3.07059 - D19 0.06660 -0.00049 -0.00087 0.00502 0.00418 0.07077 - D20 -1.73515 0.00023 0.00050 0.01423 0.01470 -1.72045 - D21 0.16659 0.00046 0.00006 0.00528 0.00538 0.17198 - D22 -1.83657 -0.00018 -0.00040 0.04607 0.04561 -1.79096 - D23 0.06517 0.00004 -0.00085 0.03711 0.03630 0.10147 - D24 2.37077 -0.00041 -0.00084 0.03832 0.03744 2.40821 - D25 -2.01067 -0.00019 -0.00129 0.02937 0.02812 -1.98254 - D26 -1.37254 -0.00081 -0.00320 -0.05301 -0.05616 -1.42869 - D27 1.06357 0.00007 -0.00005 0.01432 0.01427 1.07784 - D28 2.95895 0.00119 0.00158 -0.00629 -0.00466 2.95429 - D29 -1.18043 -0.00067 -0.00092 -0.02851 -0.02952 -1.20995 - D30 1.75996 -0.00065 -0.00106 -0.03246 -0.03357 1.72639 - D31 3.13716 0.00004 0.00027 -0.00239 -0.00213 3.13503 - D32 -0.20564 0.00006 0.00013 -0.00633 -0.00619 -0.21182 - D33 1.60587 -0.00098 -0.00069 -0.03226 -0.03298 1.57289 - D34 -1.87179 -0.00088 -0.00140 -0.03201 -0.03347 -1.90526 - D35 -1.62797 0.00034 0.00022 -0.00698 -0.00663 -1.63460 - D36 1.17756 0.00044 -0.00050 -0.00673 -0.00712 1.17044 - D37 3.02102 0.00025 0.00022 0.00132 0.00145 3.02247 - D38 -0.11090 0.00019 0.00027 -0.00465 -0.00430 -0.11520 - D39 2.11129 -0.00121 -0.00184 -0.02074 -0.02246 2.08882 - D40 -1.09046 -0.00107 -0.00194 0.01444 0.01257 -1.07789 - D41 -1.85752 -0.00026 0.00009 0.01125 0.01138 -1.84614 - D42 0.47765 -0.00013 -0.00048 0.02668 0.02627 0.50392 - D43 2.46503 -0.00027 -0.00081 0.02206 0.02129 2.48632 - D44 -0.89864 -0.00029 -0.00258 0.05581 0.05315 -0.84549 - D45 1.34216 -0.00038 0.00018 -0.02261 -0.02241 1.31975 - D46 -2.60586 -0.00025 -0.00040 -0.00718 -0.00751 -2.61338 - D47 -0.61848 -0.00040 -0.00072 -0.01180 -0.01250 -0.63098 - D48 2.30104 -0.00041 -0.00250 0.02195 0.01936 2.32040 - D49 0.59671 -0.00016 -0.00051 0.03349 0.03309 0.62980 - D50 1.91273 0.00031 -0.00049 0.00980 0.00928 1.92202 - D51 -2.08978 0.00016 0.00053 0.00121 0.00175 -2.08802 - D52 -0.09500 -0.00005 -0.00017 0.00840 0.00823 -0.08678 - D53 -2.03658 -0.00004 -0.00003 0.00290 0.00289 -2.03369 - D54 -2.30359 0.00008 0.00019 0.01079 0.01099 -2.29260 - D55 0.00808 0.00007 0.00002 0.00455 0.00459 0.01267 - D56 -0.25893 0.00019 0.00025 0.01244 0.01269 -0.24624 - D57 -2.01987 -0.00018 -0.00052 -0.01495 -0.01541 -2.03528 - D58 2.47768 0.00052 -0.00004 0.03243 0.03233 2.51001 - D59 0.54395 0.00048 0.00021 0.02276 0.02300 0.56695 - D60 2.42316 0.00059 -0.00002 0.01360 0.01357 2.43673 - D61 2.30738 -0.00025 0.00011 -0.03139 -0.03127 2.27610 - D62 -2.09661 -0.00014 -0.00012 -0.04054 -0.04070 -2.13730 - D63 3.08535 -0.00001 -0.00030 -0.02800 -0.02834 3.05701 - D64 0.12606 -0.00000 0.00034 -0.02263 -0.02238 0.10368 - D65 -0.92216 0.00006 0.00072 0.02170 0.02242 -0.89974 - D66 -2.89936 -0.00002 0.00048 0.02320 0.02359 -2.87577 - D67 1.89719 0.00013 0.00002 0.02330 0.02333 1.92052 - D68 -0.08001 0.00005 -0.00021 0.02479 0.02449 -0.05552 - D69 -1.05976 -0.00009 -0.00063 -0.01229 -0.01303 -1.07279 - D70 -0.74943 0.00009 0.00013 -0.01310 -0.01309 -0.76252 - D71 1.91363 0.00008 -0.00091 -0.00863 -0.00963 1.90400 - D72 0.03958 -0.00010 0.00015 -0.02181 -0.02160 0.01798 - D73 0.34991 0.00008 0.00090 -0.02262 -0.02166 0.32824 - D74 3.01296 0.00006 -0.00014 -0.01815 -0.01820 2.99477 - D75 0.66146 -0.00004 0.00013 -0.02837 -0.02823 0.63324 - D76 -0.17646 0.00002 0.00004 -0.00955 -0.00951 -0.18597 - D77 -1.41902 -0.00041 -0.00070 -0.01948 -0.02016 -1.43918 - D78 2.35847 -0.00196 -0.00539 -0.01249 -0.01766 2.34081 - D79 -0.67097 0.00027 -0.00194 0.05043 0.04825 -0.62271 - D80 -1.57802 0.00019 0.00045 0.01386 0.01456 -1.56346 - D81 -2.62590 0.00090 0.00091 0.04414 0.04502 -2.58088 - D82 1.78875 0.00028 0.00459 -0.06643 -0.06190 1.72685 - D83 0.42897 0.00011 -0.00047 -0.00905 -0.00954 0.41942 - D84 -2.86206 -0.00078 0.00224 -0.00405 -0.00177 -2.86383 - D85 -0.08991 0.00033 -0.00219 -0.00230 -0.00447 -0.09438 - D86 2.71272 0.00030 -0.00145 0.00996 0.00848 2.72120 - D87 0.02726 -0.00077 -0.00021 0.00172 0.00150 0.02875 - D88 -3.06687 0.00115 -0.00084 -0.00339 -0.00425 -3.07111 - D89 -1.91569 -0.00022 -0.00246 0.03965 0.03720 -1.87849 - D90 2.44128 -0.00018 -0.00024 0.00168 0.00144 2.44272 - D91 3.06901 0.00043 -0.00002 -0.00409 -0.00411 3.06490 - D92 2.12848 0.00006 -0.00037 0.00981 0.00944 2.13793 - Item Value Threshold Converged? - Maximum Force 0.012511 0.000450 NO - RMS Force 0.002047 0.000300 NO - Maximum Displacement 0.178535 0.001800 NO - RMS Displacement 0.043501 0.001200 NO - Predicted change in Energy=-9.045392D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:11:00 2024, MaxMem= 13421772800 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.359282 3.617659 -0.893895 - 2 1 0 -0.427711 3.692015 -1.190004 - 3 1 0 -1.615066 2.694343 -1.047030 - 4 8 0 -1.616131 0.287356 -0.986452 - 5 1 0 -0.655085 0.497186 -0.856080 - 6 1 0 -1.613471 -0.687321 -0.961706 - 7 8 0 1.149073 0.200440 -0.804357 - 8 1 0 1.635435 0.490228 -0.017312 - 9 1 0 1.004821 -0.772244 -0.704010 - 10 8 0 1.065331 -3.963009 1.940300 - 11 1 0 1.685507 -3.588777 2.588044 - 12 1 0 0.466323 -4.530496 2.452881 - 13 8 0 -2.548713 -2.710502 -1.280995 - 14 1 0 -1.616266 -2.839622 -1.015137 - 15 1 0 -3.079437 -3.110084 -0.574853 - 16 8 0 0.211376 -2.511006 -0.466798 - 17 1 0 0.228190 -2.727694 0.487087 - 18 1 0 0.785516 -3.225287 -0.842841 - 19 8 0 1.435917 3.991039 -1.735086 - 20 1 0 2.045066 3.460289 -1.195143 - 21 1 0 1.560535 3.686932 -2.650043 - 22 8 0 -3.262372 0.988424 1.171114 - 23 1 0 -2.692002 0.736091 0.406532 - 24 1 0 -4.174416 0.912088 0.850564 - 25 8 0 -0.725170 6.695108 1.232383 - 26 1 0 -0.132771 6.702496 0.450395 - 27 1 0 -0.652289 7.581220 1.611495 - 28 8 0 -2.659239 3.814976 1.715742 - 29 1 0 -2.165757 4.057976 0.908057 - 30 1 0 -2.857533 2.860738 1.608362 - 31 8 0 1.081020 6.679465 -0.937838 - 32 1 0 1.236393 5.747745 -1.203340 - 33 1 0 1.933233 7.008917 -0.614142 - 34 8 0 1.776535 -4.749525 -0.699416 - 35 1 0 1.820306 -4.713465 0.279880 - 36 1 0 2.694673 -4.755720 -1.015559 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980323 0.000000 - 3 H 0.970252 1.557435 0.000000 - 4 O 3.341475 3.611853 2.407749 0.000000 - 5 H 3.199168 3.220270 2.405312 0.992288 0.000000 - 6 H 4.313011 4.542767 3.382740 0.974994 1.527323 - 7 O 4.239958 3.850463 3.730804 2.772556 1.829131 - 8 H 4.417867 3.985375 4.060073 3.398981 2.439275 - 9 H 4.989618 4.713592 4.358749 2.841112 2.095200 - 10 O 8.448546 8.404010 7.773609 5.815645 5.538313 - 11 H 8.563139 8.470494 7.974029 6.221113 5.833991 - 12 H 8.995897 9.037677 8.293362 6.275136 6.122447 - 13 O 6.450599 6.745307 5.489881 3.153350 3.749086 - 14 H 6.463530 6.641199 5.534056 3.127109 3.476126 - 15 H 6.951493 7.326570 6.004890 3.721999 4.355338 - 16 O 6.341129 6.277654 5.546910 3.382404 3.154602 - 17 H 6.685110 6.667497 5.928709 3.829278 3.603349 - 18 H 7.171379 7.031466 6.391127 4.257605 3.991530 - 19 O 2.942813 1.964596 3.385755 4.857234 4.165567 - 20 H 3.421271 2.483616 3.742348 4.849270 4.023153 - 21 H 3.407959 2.466752 3.693146 4.941241 4.278055 - 22 O 3.846932 4.573793 3.247143 2.802980 3.338978 - 23 H 3.430844 4.051349 2.665968 1.816388 2.408381 - 24 H 4.276474 5.092122 3.650694 3.210878 3.933252 - 25 O 3.793922 3.869755 4.689751 6.839322 6.540706 - 26 H 3.581573 3.441060 4.528220 6.739355 6.362827 - 27 H 4.742007 4.798411 5.645907 7.802485 7.501498 - 28 O 2.922161 3.665815 3.158960 4.564431 4.651735 - 29 H 2.022699 2.748925 2.446451 4.255447 4.251298 - 30 H 3.013134 3.798146 2.936413 3.859590 4.063328 - 31 O 3.915566 3.356294 4.812691 6.938014 6.421940 - 32 H 3.372025 2.644890 4.180731 6.164397 5.591659 - 33 H 4.734928 4.111874 5.602978 7.610255 7.011459 - 34 O 8.937614 8.738362 8.187488 6.079699 5.784919 - 35 H 8.994173 8.824185 8.272731 6.198460 5.879527 - 36 H 9.303914 9.007993 8.606873 6.634493 6.232120 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.905947 0.000000 - 8 H 3.582442 0.969518 0.000000 - 9 H 2.632313 0.988429 1.569415 0.000000 - 10 O 5.131058 4.987431 4.897815 4.144517 0.000000 - 11 H 5.648223 5.114129 4.840317 4.385637 0.971720 - 12 H 5.545714 5.784246 5.716323 4.937651 0.971386 - 13 O 2.251641 4.730158 5.417441 4.088687 5.000682 - 14 H 2.152966 4.115034 4.759949 3.352752 4.145789 - 15 H 2.858058 5.375179 5.958450 4.707796 4.922659 - 16 O 2.626943 2.888800 3.352221 1.925907 2.937970 - 17 H 3.107063 3.330139 3.548209 2.417779 2.082939 - 18 H 3.494359 3.445180 3.899861 2.466737 2.892819 - 19 O 5.637724 3.913716 3.904642 4.892630 8.769987 - 20 H 5.535526 3.403253 3.221233 4.386075 8.117650 - 21 H 5.662056 3.966293 4.141955 4.896949 8.935215 - 22 O 3.174259 4.897372 5.064491 4.982467 6.620978 - 23 H 2.249757 4.062885 4.355089 4.144259 6.208988 - 24 H 3.521488 5.620030 5.889443 5.663759 7.239409 - 25 O 7.752636 7.059873 6.755348 7.905936 10.830628 - 26 H 7.667848 6.744943 6.475922 7.648431 10.835509 - 27 H 8.712864 7.972274 7.626851 8.825414 11.675939 - 28 O 5.341632 5.824003 5.701022 6.350049 8.626697 - 29 H 5.130193 5.366660 5.294733 5.998529 8.708712 - 30 H 4.554302 5.380641 5.333751 5.784756 7.877980 - 31 O 7.844130 6.480756 6.281830 7.455766 11.024798 - 32 H 7.042030 5.562320 5.404385 6.543181 10.208354 - 33 H 8.481272 6.856124 6.552724 7.836867 11.298743 - 34 O 5.297399 4.990679 5.285848 4.051460 2.844735 - 35 H 5.435273 5.076671 5.215450 4.143221 1.972350 - 36 H 5.925780 5.195864 5.444121 4.338288 3.467022 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.546451 0.000000 - 13 O 5.802538 5.132704 0.000000 - 14 H 4.944274 4.384448 0.978167 0.000000 - 15 H 5.739142 4.874132 0.969520 1.551731 0.000000 - 16 O 3.559032 3.559194 2.884581 1.936218 3.346644 - 17 H 2.698009 2.677900 3.292051 2.381433 3.494901 - 18 H 3.565541 3.559107 3.402068 2.438644 3.875946 - 19 O 8.729568 9.544409 7.809874 7.516121 8.494735 - 20 H 8.008191 8.924861 7.693429 7.288802 8.355543 - 21 H 8.965997 9.734642 7.725761 7.440489 8.487354 - 22 O 6.887668 6.782667 4.494909 4.705666 4.458659 - 23 H 6.528864 6.472982 3.840219 3.995506 3.988269 - 24 H 7.590475 7.329775 4.506619 4.909206 4.405527 - 25 O 10.649294 11.354446 9.904942 9.836487 10.244534 - 26 H 10.667051 11.425803 9.871121 9.767321 10.296636 - 27 H 11.453723 12.192329 10.857370 10.789921 11.179229 - 28 O 8.628632 8.942003 7.181540 7.268367 7.306152 - 29 H 8.725103 9.114613 7.123967 7.181746 7.376647 - 30 H 7.949543 8.148102 6.283508 6.396686 6.361320 - 31 O 10.873548 11.727661 10.072944 9.894156 10.643140 - 32 H 10.086969 10.936325 9.266877 9.050743 9.873324 - 33 H 11.073684 12.029817 10.723789 10.476328 11.292590 - 34 O 3.487551 3.420761 4.817014 3.906214 5.126768 - 35 H 2.571131 2.566843 5.053367 4.122910 5.225790 - 36 H 3.919965 4.128722 5.634400 4.717587 6.020190 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978332 0.000000 - 18 H 0.990577 1.525425 0.000000 - 19 O 6.736813 7.179000 7.300308 0.000000 - 20 H 6.288821 6.664989 6.812306 0.971749 0.000000 - 21 H 6.708295 7.263894 7.186474 0.972193 1.550120 - 22 O 5.195738 5.144070 6.180354 6.287735 6.314917 - 23 H 4.442516 4.531205 5.417249 5.676349 5.694421 - 24 H 5.717359 5.723903 6.677307 6.902272 7.025681 - 25 O 9.408341 9.500188 10.247096 4.559403 4.902157 - 26 H 9.265436 9.437167 10.053685 3.819569 4.238239 - 27 H 10.340128 10.407365 11.174599 5.333817 5.668775 - 28 O 7.281618 7.256265 8.244877 5.358126 5.543423 - 29 H 7.119868 7.207879 8.051185 4.467968 4.744650 - 30 H 6.525345 6.481475 7.504659 5.557872 5.679311 - 31 O 9.243534 9.552611 9.909614 2.826515 3.370264 - 32 H 8.354647 8.700982 8.991583 1.846234 2.426205 - 33 H 9.675507 9.945928 10.300897 3.257518 3.597614 - 34 O 2.741313 2.809442 1.823729 8.808297 8.229149 - 35 H 2.827898 2.553635 2.132127 8.942943 8.308818 - 36 H 3.392144 3.529075 2.452944 8.866114 8.243606 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.718900 0.000000 - 23 H 6.011172 0.986701 0.000000 - 24 H 7.269365 0.969744 1.557463 0.000000 - 25 O 5.417270 6.245589 6.329324 6.744360 0.000000 - 26 H 4.644742 6.554728 6.492271 7.072754 0.981070 - 27 H 6.182458 7.104324 7.243491 7.580350 0.966557 - 28 O 6.073135 2.941052 3.345839 3.386894 3.502773 - 29 H 5.165559 3.270155 3.400498 3.732911 3.022406 - 30 H 6.191603 1.964851 2.446614 2.470966 4.403490 - 31 O 3.480924 7.463288 7.167058 8.005037 2.823549 - 32 H 2.538695 6.966208 6.568155 7.541813 3.267717 - 33 H 3.913998 8.150324 7.860211 8.753288 3.251959 - 34 O 8.661720 7.862158 7.161210 8.358835 11.873079 - 35 H 8.900482 7.690218 7.076342 8.240705 11.727841 - 36 H 8.673878 8.559387 7.822953 9.098947 12.160182 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.546030 0.000000 - 28 O 4.040039 4.268877 0.000000 - 29 H 3.366893 3.898546 0.977205 0.000000 - 30 H 4.850188 5.210189 0.980521 1.549955 0.000000 - 31 O 1.844183 3.211950 5.407062 4.563013 6.047976 - 32 H 2.349680 3.853835 5.237612 4.346025 5.744625 - 33 H 2.344249 3.459178 6.059737 5.275116 6.715531 - 34 O 11.666889 12.778371 9.942824 9.782521 9.204158 - 35 H 11.583080 12.611352 9.739729 9.655127 9.000866 - 36 H 11.892610 13.050044 10.468104 10.247210 9.783781 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981190 0.000000 - 33 H 0.969322 1.556693 0.000000 - 34 O 11.452615 10.523230 11.759795 0.000000 - 35 H 11.481647 10.581957 11.756966 0.980937 0.000000 - 36 H 11.548738 10.605876 11.796084 0.971062 1.563478 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.00D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.700804 -0.457321 0.966137 - 2 1 0 2.704615 0.522374 0.931243 - 3 1 0 1.799659 -0.711776 1.220262 - 4 8 0 -0.600379 -0.904213 1.226787 - 5 1 0 -0.464091 -0.030413 0.776748 - 6 1 0 -1.572476 -0.979306 1.228190 - 7 8 0 -0.896740 1.625681 0.131856 - 8 1 0 -0.645330 1.838812 -0.779918 - 9 1 0 -1.855784 1.387356 0.111177 - 10 8 0 -5.044278 0.329443 -2.316033 - 11 1 0 -4.718685 0.721038 -3.143609 - 12 1 0 -5.565192 -0.445634 -2.583418 - 13 8 0 -3.518691 -1.894331 1.895171 - 14 1 0 -3.718330 -1.116981 1.335992 - 15 1 0 -3.877527 -2.658334 1.418195 - 16 8 0 -3.529631 0.438863 0.199030 - 17 1 0 -3.747807 0.118945 -0.699405 - 18 1 0 -4.285034 1.053624 0.379800 - 19 8 0 2.862039 2.477076 0.812944 - 20 1 0 2.286183 2.830183 0.114373 - 21 1 0 2.550165 2.879743 1.641046 - 22 8 0 0.221527 -3.125105 -0.272815 - 23 1 0 -0.072631 -2.350581 0.263060 - 24 1 0 0.214803 -3.879531 0.336447 - 25 8 0 5.719489 -0.356967 -1.329797 - 26 1 0 5.682651 0.462555 -0.791723 - 27 1 0 6.597198 -0.352828 -1.734572 - 28 8 0 2.993771 -2.540576 -1.061976 - 29 1 0 3.199386 -1.788585 -0.472773 - 30 1 0 2.057396 -2.758596 -0.869383 - 31 8 0 5.568928 2.067129 0.110175 - 32 1 0 4.628346 2.235988 0.332721 - 33 1 0 5.832571 2.782294 -0.488671 - 34 8 0 -5.880110 1.827931 -0.047016 - 35 1 0 -5.848329 1.542766 -0.985050 - 36 1 0 -5.955583 2.796009 -0.056427 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5222786 0.1475488 0.1316167 - Leave Link 202 at Mon Mar 18 18:11:00 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 821.3284452418 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3407 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.49D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 193 - GePol: Fraction of low-weight points (<1% of avg) = 5.66% - GePol: Cavity surface area = 423.156 Ang**2 - GePol: Cavity volume = 371.096 Ang**3 - Leave Link 301 at Mon Mar 18 18:11:00 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.50D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:11:01 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:11:01 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999973 0.006264 -0.001874 0.003263 Ang= 0.84 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999993 -0.003016 -0.000766 0.002205 Ang= -0.44 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 4.66D-01 - Max alpha theta= 0.768 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:11:01 2024, MaxMem= 13421772800 cpu: 6.3 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34822947. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 77. - Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1874 259. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 77. - Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 994. - E= -917.239607906309 - DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.239607906309 IErMin= 1 ErrMin= 1.25D-03 - ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 1.28D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.725 Goal= None Shift= 0.000 - GapD= 19.725 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.24D-04 MaxDP=6.78D-03 OVMax= 9.45D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.24D-04 CP: 1.00D+00 - E= -917.241527013344 Delta-E= -0.001919107035 Rises=F Damp=F - DIIS: error= 2.20D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.241527013344 IErMin= 2 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-05 BMatP= 1.28D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 - Coeff-Com: -0.677D-02 0.101D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.676D-02 0.101D+01 - Gap= 0.267 Goal= None Shift= 0.000 - RMSDP=4.48D-05 MaxDP=2.20D-03 DE=-1.92D-03 OVMax= 2.59D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.22D-05 CP: 9.99D-01 1.06D+00 - E= -917.241500147113 Delta-E= 0.000026866231 Rises=F Damp=F - DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.241527013344 IErMin= 2 ErrMin= 2.20D-04 - ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-05 BMatP= 4.62D-05 - IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 - Coeff-Com: -0.394D-01 0.625D+00 0.414D+00 - Coeff-En: 0.000D+00 0.619D+00 0.381D+00 - Coeff: -0.140D-01 0.621D+00 0.393D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.10D-05 MaxDP=1.36D-03 DE= 2.69D-05 OVMax= 1.69D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.25D-05 CP: 1.00D+00 1.08D+00 6.09D-01 - E= -917.241571236017 Delta-E= -0.000071088904 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.241571236017 IErMin= 4 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 4.62D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-01 0.110D+00 0.862D-01 0.815D+00 - Coeff: -0.108D-01 0.110D+00 0.862D-01 0.815D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.68D-06 MaxDP=1.17D-04 DE=-7.11D-05 OVMax= 1.35D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.00D-06 CP: 1.00D+00 1.08D+00 6.38D-01 1.06D+00 - E= -917.241571377964 Delta-E= -0.000000141947 Rises=F Damp=F - DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.241571377964 IErMin= 5 ErrMin= 1.23D-05 - ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.319D-02 0.178D-01 0.190D-01 0.441D+00 0.526D+00 - Coeff: -0.319D-02 0.178D-01 0.190D-01 0.441D+00 0.526D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=9.83D-07 MaxDP=6.27D-05 DE=-1.42D-07 OVMax= 6.54D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.13D-07 CP: 1.00D+00 1.08D+00 6.41D-01 1.08D+00 7.09D-01 - E= -917.241571466506 Delta-E= -0.000000088542 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.241571466506 IErMin= 6 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 1.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.449D-03-0.101D-01-0.600D-02 0.491D-01 0.235D+00 0.732D+00 - Coeff: 0.449D-03-0.101D-01-0.600D-02 0.491D-01 0.235D+00 0.732D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.86D-07 MaxDP=1.25D-05 DE=-8.85D-08 OVMax= 1.28D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.12D-07 CP: 1.00D+00 1.08D+00 6.44D-01 1.09D+00 7.65D-01 - CP: 7.73D-01 - E= -917.241571473394 Delta-E= -0.000000006888 Rises=F Damp=F - DIIS: error= 4.20D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.241571473394 IErMin= 7 ErrMin= 4.20D-07 - ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 9.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.223D-03-0.458D-02-0.278D-02 0.167D-01 0.959D-01 0.313D+00 - Coeff-Com: 0.582D+00 - Coeff: 0.223D-03-0.458D-02-0.278D-02 0.167D-01 0.959D-01 0.313D+00 - Coeff: 0.582D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.85D-08 MaxDP=2.02D-06 DE=-6.89D-09 OVMax= 1.99D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.53D-08 CP: 1.00D+00 1.08D+00 6.44D-01 1.09D+00 7.67D-01 - CP: 7.83D-01 8.99D-01 - E= -917.241571473470 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.241571473470 IErMin= 8 ErrMin= 2.03D-07 - ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 1.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.400D-04-0.651D-03-0.421D-03-0.246D-03 0.833D-02 0.336D-01 - Coeff-Com: 0.335D+00 0.624D+00 - Coeff: 0.400D-04-0.651D-03-0.421D-03-0.246D-03 0.833D-02 0.336D-01 - Coeff: 0.335D+00 0.624D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.47D-08 MaxDP=7.02D-07 DE=-7.55D-11 OVMax= 7.35D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.98D-09 CP: 1.00D+00 1.08D+00 6.44D-01 1.09D+00 7.68D-01 - CP: 7.86D-01 9.60D-01 7.34D-01 - E= -917.241571473502 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 2.09D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.241571473502 IErMin= 9 ErrMin= 2.09D-08 - ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 3.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.505D-06 0.561D-04 0.280D-04-0.859D-03-0.255D-02-0.692D-02 - Coeff-Com: 0.541D-01 0.154D+00 0.803D+00 - Coeff: -0.505D-06 0.561D-04 0.280D-04-0.859D-03-0.255D-02-0.692D-02 - Coeff: 0.541D-01 0.154D+00 0.803D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.39D-09 MaxDP=8.71D-08 DE=-3.29D-11 OVMax= 1.02D-07 - - Error on total polarization charges = 0.01850 - SCF Done: E(RB3LYP) = -917.241571474 A.U. after 9 cycles - NFock= 9 Conv=0.24D-08 -V/T= 2.0095 - KE= 9.086526107482D+02 PE=-3.806559863346D+03 EE= 1.159337235883D+03 - Leave Link 502 at Mon Mar 18 18:11:16 2024, MaxMem= 13421772800 cpu: 371.3 elap: 14.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:11:17 2024, MaxMem= 13421772800 cpu: 40.2 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:11:17 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:11:20 2024, MaxMem= 13421772800 cpu: 58.7 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.89989067D+00 5.12314373D+00-2.46602868D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001295973 0.001280330 -0.000203619 - 2 1 -0.001210487 -0.000584069 0.000587122 - 3 1 -0.000240884 -0.001487502 -0.001660076 - 4 8 0.009239326 0.002737659 0.004384963 - 5 1 -0.004591375 -0.000513344 -0.001251491 - 6 1 -0.008277079 -0.001175988 -0.003449625 - 7 8 -0.001379688 -0.003766100 -0.001519629 - 8 1 -0.000215279 -0.001147153 0.001020657 - 9 1 0.001738019 0.002041859 0.001725613 - 10 8 0.000361439 0.000513657 -0.001075058 - 11 1 -0.000561430 -0.000163481 0.000112015 - 12 1 0.000105764 -0.000108835 0.000252632 - 13 8 0.000331178 0.002476089 -0.000433024 - 14 1 0.003596828 -0.001607333 0.001043536 - 15 1 -0.000129366 0.000164286 0.000261253 - 16 8 0.000566306 0.000023474 -0.000893781 - 17 1 0.000802720 0.000569446 0.000355728 - 18 1 -0.001633549 0.001562685 0.000727717 - 19 8 -0.001899781 -0.001622942 0.001375525 - 20 1 -0.000196990 -0.000225028 -0.000771553 - 21 1 0.000255139 0.001052920 0.000504335 - 22 8 0.000805221 0.001292533 0.001245578 - 23 1 0.000307048 -0.000420701 -0.000761559 - 24 1 -0.000169381 0.000384618 -0.000195650 - 25 8 -0.001326892 -0.001711533 0.000986437 - 26 1 0.001695022 0.000224704 -0.001745470 - 27 1 -0.000298511 0.002574077 0.001109821 - 28 8 -0.000789072 -0.001229326 0.001401031 - 29 1 0.000539398 -0.001747659 0.000082366 - 30 1 -0.000278418 0.000377123 -0.001833696 - 31 8 -0.001433296 0.000373766 0.000615376 - 32 1 0.001455393 0.000838421 -0.001566759 - 33 1 0.000991810 -0.000270549 -0.000313159 - 34 8 0.001733246 -0.000308705 0.000643682 - 35 1 -0.000394972 -0.000197354 -0.001183084 - 36 1 -0.000793377 -0.000200043 0.000421847 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009239326 RMS 0.001805467 - Leave Link 716 at Mon Mar 18 18:11:20 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005774048 RMS 0.001226582 - Search for a local minimum. - Step number 41 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12266D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 40 39 41 - DE= -6.91D-04 DEPred=-9.05D-04 R= 7.64D-01 - TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.5227D+00 8.1412D-01 - Trust test= 7.64D-01 RLast= 2.71D-01 DXMaxT set to 1.50D+00 - ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 - ITU= 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 - ITU= 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00013 0.00031 0.00061 0.00222 0.00339 - Eigenvalues --- 0.00401 0.00466 0.00527 0.00591 0.00624 - Eigenvalues --- 0.00636 0.00685 0.00721 0.00800 0.00863 - Eigenvalues --- 0.00937 0.01070 0.01138 0.01260 0.01408 - Eigenvalues --- 0.01442 0.01507 0.01685 0.01943 0.02086 - Eigenvalues --- 0.02354 0.02550 0.02686 0.02780 0.02949 - Eigenvalues --- 0.03443 0.03624 0.04038 0.04212 0.04523 - Eigenvalues --- 0.04816 0.05012 0.05522 0.05634 0.05918 - Eigenvalues --- 0.06075 0.06114 0.06293 0.06447 0.06968 - Eigenvalues --- 0.07278 0.08433 0.08830 0.08857 0.09265 - Eigenvalues --- 0.09785 0.10326 0.10708 0.12048 0.12209 - Eigenvalues --- 0.12860 0.13570 0.13982 0.14100 0.14686 - Eigenvalues --- 0.14923 0.15440 0.15653 0.15910 0.16016 - Eigenvalues --- 0.16040 0.16204 0.16379 0.17026 0.17679 - Eigenvalues --- 0.18407 0.19805 0.21324 0.22378 0.24212 - Eigenvalues --- 0.27922 0.37706 0.40611 0.41451 0.42844 - Eigenvalues --- 0.43252 0.45733 0.48162 0.50096 0.50537 - Eigenvalues --- 0.50996 0.51410 0.52410 0.53206 0.53296 - Eigenvalues --- 0.53354 0.53388 0.53439 0.53568 0.53753 - Eigenvalues --- 0.54766 0.55207 0.57784 0.60758 0.62510 - Eigenvalues --- 0.66983 1.44154 - RFO step: Lambda=-1.70711890D-03 EMin= 1.29394366D-04 - Quartic linear search produced a step of -0.15030. - Iteration 1 RMS(Cart)= 0.05745626 RMS(Int)= 0.00778262 - Iteration 2 RMS(Cart)= 0.01252519 RMS(Int)= 0.00234112 - Iteration 3 RMS(Cart)= 0.00381694 RMS(Int)= 0.00043512 - Iteration 4 RMS(Cart)= 0.00029191 RMS(Int)= 0.00036317 - Iteration 5 RMS(Cart)= 0.00000400 RMS(Int)= 0.00036316 - Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036316 - ITry= 1 IFail=0 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85254 -0.00149 -0.00003 -0.01047 -0.01051 1.84203 - R2 1.83351 -0.00217 -0.00003 -0.00604 -0.00576 1.82775 - R3 3.82235 -0.00018 -0.00449 0.02197 0.01748 3.83983 - R4 3.71255 -0.00023 -0.00569 0.02761 0.02194 3.73448 - R5 4.54999 -0.00225 -0.00043 -0.02026 -0.02037 4.52962 - R6 5.03795 -0.00228 -0.00817 0.06092 0.05265 5.09060 - R7 1.87515 -0.00558 0.00075 -0.01477 -0.01400 1.86116 - R8 1.84247 -0.00164 -0.00030 -0.00800 -0.00830 1.83418 - R9 3.43248 0.00135 0.00304 -0.04241 -0.03913 3.39335 - R10 3.95935 0.00025 -0.00712 0.07041 0.06360 4.02295 - R11 4.06852 -0.00206 0.00572 -0.08297 -0.07716 3.99135 - R12 4.96420 -0.00057 -0.00915 0.07876 0.06929 5.03349 - R13 1.83212 0.00031 0.00031 -0.00041 -0.00008 1.83205 - R14 1.86786 -0.00351 0.00003 -0.00489 -0.00523 1.86263 - R15 7.39585 0.00119 -0.00192 0.04913 0.04691 7.44277 - R16 6.08725 0.00040 -0.00159 0.05489 0.05319 6.14043 - R17 1.83629 -0.00034 0.00006 0.00094 0.00100 1.83728 - R18 1.83565 0.00015 0.00061 -0.00106 -0.00040 1.83526 - R19 3.93618 -0.00055 -0.00071 -0.01304 -0.01376 3.92243 - R20 3.72720 -0.00009 -0.00027 -0.00446 -0.00476 3.72244 - R21 4.85063 -0.00007 -0.00125 -0.00971 -0.01099 4.83963 - R22 1.84847 0.00021 0.00050 -0.00101 -0.00053 1.84794 - R23 1.83213 0.00021 0.00045 -0.00165 -0.00120 1.83093 - R24 4.60837 0.00003 0.00127 0.00364 0.00528 4.61365 - R25 1.84878 -0.00031 0.00052 -0.00193 -0.00139 1.84739 - R26 1.87192 -0.00095 -0.00000 -0.00178 -0.00192 1.87000 - R27 4.02914 0.00061 -0.00139 0.00248 0.00110 4.03024 - R28 1.83634 -0.00003 0.00001 -0.00536 -0.00542 1.83092 - R29 1.83718 -0.00019 0.00003 -0.00333 -0.00337 1.83381 - R30 3.48888 0.00122 0.00153 0.00097 0.00250 3.49137 - R31 4.79744 -0.00082 0.00164 0.00135 0.00301 4.80045 - R32 1.86459 0.00089 0.00117 0.00708 0.00825 1.87284 - R33 1.83255 0.00019 0.00048 -0.00634 -0.00586 1.82669 - R34 1.85395 0.00243 0.00215 -0.00379 -0.00164 1.85232 - R35 1.82653 0.00277 0.00125 -0.00468 -0.00343 1.82310 - R36 6.61928 -0.00013 -0.00196 0.05622 0.05416 6.67344 - R37 5.71152 0.00125 -0.00293 0.02352 0.02070 5.73222 - R38 1.84665 0.00019 0.00418 -0.00852 -0.00429 1.84236 - R39 1.85292 -0.00012 0.00077 -0.00191 -0.00114 1.85178 - R40 1.85418 0.00023 0.00017 0.00144 0.00162 1.85580 - R41 1.83175 0.00067 -0.00034 -0.00686 -0.00720 1.82456 - R42 1.85370 -0.00109 0.00016 0.00210 0.00226 1.85596 - R43 1.83504 -0.00090 0.00019 0.00646 0.00665 1.84169 - A1 1.84941 0.00056 -0.00039 -0.00657 -0.00789 1.84152 - A2 2.25423 0.00387 0.00324 -0.04823 -0.04559 2.20864 - A3 1.81589 -0.00577 -0.00121 -0.01239 -0.01530 1.80059 - A4 3.06133 0.00331 0.00139 -0.00935 -0.00847 3.05286 - A5 2.81603 -0.00116 -0.00097 0.00302 0.00182 2.81785 - A6 2.37380 -0.00141 -0.00211 -0.01504 -0.01667 2.35713 - A7 1.36074 0.00045 0.00033 0.00774 0.00884 1.36957 - A8 3.13841 -0.00239 -0.00281 0.00325 0.00085 3.13926 - A9 1.77768 -0.00283 -0.00312 -0.00450 -0.00799 1.76969 - A10 1.80197 0.00173 0.00468 -0.03389 -0.02968 1.77229 - A11 2.27669 -0.00317 -0.00352 0.00647 0.00170 2.27839 - A12 3.09123 0.00117 -0.00297 0.04720 0.04394 3.13517 - A13 2.34714 -0.00059 -0.00048 -0.00357 -0.00245 2.34469 - A14 0.81147 0.00016 0.00165 -0.01370 -0.01255 0.79892 - A15 1.85973 -0.00143 0.00116 -0.01795 -0.01705 1.84268 - A16 1.43719 0.00014 -0.00034 0.01220 0.01181 1.44900 - A17 2.98621 0.00130 -0.00085 0.00602 0.00517 2.99139 - A18 1.61337 -0.00034 0.00096 -0.02097 -0.02001 1.59335 - A19 1.06103 -0.00239 -0.00266 -0.00763 -0.01004 1.05099 - A20 1.84087 -0.00032 0.00001 -0.00068 -0.00064 1.84023 - A21 2.08652 -0.00007 -0.00030 0.00063 0.00030 2.08682 - A22 2.05263 0.00018 -0.00032 0.00027 0.00000 2.05263 - A23 2.05645 0.00013 0.00147 -0.00239 -0.00090 2.05555 - A24 1.36143 0.00033 0.00024 0.00711 0.00727 1.36870 - A25 1.84363 0.00004 -0.00001 -0.00016 -0.00016 1.84347 - A26 1.44650 -0.00010 0.00578 -0.06468 -0.05785 1.38865 - A27 1.72649 0.00001 -0.00427 0.04129 0.03742 1.76391 - A28 2.93595 -0.00020 0.00017 0.01684 0.01636 2.95231 - A29 1.92772 0.00002 -0.00203 0.01507 0.01268 1.94040 - A30 2.55295 -0.00003 0.00267 -0.02247 -0.01935 2.53361 - A31 1.77263 -0.00000 -0.00056 0.00557 0.00489 1.77751 - A32 2.52960 -0.00015 -0.00052 -0.00598 -0.00640 2.52320 - A33 0.85256 -0.00022 0.00070 -0.01519 -0.01443 0.83813 - A34 2.24668 0.00027 0.00034 0.00460 0.00503 2.25170 - A35 2.19530 0.00040 0.00082 0.00025 0.00104 2.19634 - A36 1.28395 0.00146 0.00080 0.00389 0.00482 1.28877 - A37 1.93622 0.00080 0.00009 0.00061 0.00047 1.93670 - A38 1.91251 0.00013 0.00126 -0.00525 -0.00408 1.90843 - A39 1.53319 0.00003 -0.00323 0.00914 0.00651 1.53969 - A40 0.90817 -0.00076 0.00126 -0.02040 -0.01930 0.88886 - A41 1.50098 0.00026 -0.00164 0.02284 0.02117 1.52215 - A42 2.57766 0.00156 0.00079 -0.02073 -0.02028 2.55738 - A43 1.84598 -0.00010 -0.00019 0.00448 0.00438 1.85037 - A44 2.01242 0.00113 0.00149 -0.01134 -0.01022 2.00219 - A45 2.24855 0.00090 -0.00075 0.01697 0.01616 2.26471 - A46 1.84148 -0.00000 -0.00061 0.00185 0.00124 1.84272 - A47 2.05800 -0.00047 -0.00212 0.00580 0.00227 2.06027 - A48 1.83403 -0.00000 -0.00025 -0.00051 -0.00075 1.83328 - A49 2.03710 0.00033 -0.00103 0.01885 0.01781 2.05491 - A50 1.78119 0.00021 -0.00183 0.02405 0.02223 1.80342 - A51 2.40583 -0.00034 0.00125 -0.01913 -0.01790 2.38793 - A52 2.64233 -0.00024 0.00189 -0.02298 -0.02108 2.62126 - A53 2.68318 -0.00018 -0.00150 0.00420 0.00254 2.68572 - A54 1.82721 -0.00106 -0.00132 0.01242 0.01120 1.83841 - A55 1.66644 0.00435 -0.00226 0.00397 0.00164 1.66808 - A56 2.65416 -0.00341 0.00328 -0.02663 -0.02343 2.63073 - A57 1.84823 -0.00132 0.00049 -0.00398 -0.00349 1.84473 - A58 3.08834 -0.00030 0.00056 0.00306 0.00333 3.09167 - A59 2.80916 -0.00048 -0.00005 0.00716 0.00680 2.81596 - A60 1.85778 -0.00024 -0.00010 0.00595 0.00585 1.86363 - A61 1.56274 -0.00058 -0.00024 -0.00564 -0.00586 1.55689 - A62 2.56321 0.00041 0.00024 -0.01124 -0.01103 2.55218 - A63 1.71128 -0.00044 0.00027 -0.00361 -0.00331 1.70797 - A64 2.53964 0.00043 0.00003 -0.00137 -0.00135 2.53829 - A65 1.02197 0.00095 0.00066 -0.00867 -0.00799 1.01397 - A66 3.57965 -0.00111 0.00156 -0.03839 -0.03767 3.54198 - A67 3.15489 0.00104 0.00090 0.01516 0.01691 3.17180 - A68 2.08401 -0.00104 -0.00110 -0.03642 -0.03795 2.04606 - A69 3.12571 -0.00135 -0.00111 -0.01564 -0.01486 3.11084 - D1 -3.09326 0.00092 -0.00087 0.03527 0.03417 -3.05909 - D2 -0.92997 -0.00403 -0.00032 -0.03496 -0.03479 -0.96475 - D3 0.95854 0.00065 0.00085 0.00304 0.00387 0.96241 - D4 2.22510 -0.00136 -0.00019 -0.08550 -0.08524 2.13986 - D5 -1.45816 -0.00046 -0.00208 0.07696 0.07497 -1.38319 - D6 -0.19160 -0.00248 -0.00312 -0.01157 -0.01414 -0.20575 - D7 0.78318 0.00127 0.00139 0.03162 0.03240 0.81558 - D8 -2.12290 0.00095 0.00283 -0.00448 -0.00240 -2.12530 - D9 2.95963 -0.00123 0.00220 -0.03490 -0.03195 2.92768 - D10 0.05355 -0.00154 0.00363 -0.07100 -0.06675 -0.01321 - D11 2.63050 -0.00086 0.00038 -0.02347 -0.02303 2.60747 - D12 1.98634 -0.00044 -0.00217 0.00304 0.00092 1.98726 - D13 -2.26502 -0.00001 -0.00158 0.00571 0.00409 -2.26093 - D14 -0.04401 -0.00179 -0.00249 0.01147 0.00924 -0.03477 - D15 -0.46407 -0.00093 -0.00079 -0.05908 -0.05991 -0.52398 - D16 -0.53463 -0.00122 -0.00575 -0.01817 -0.02406 -0.55868 - D17 0.45947 -0.00042 -0.00078 -0.02921 -0.03020 0.42927 - D18 -3.07059 -0.00093 -0.00056 -0.06475 -0.06532 -3.13591 - D19 0.07077 -0.00110 -0.00087 -0.06439 -0.06518 0.00560 - D20 -1.72045 -0.00056 -0.00207 -0.01611 -0.01837 -1.73882 - D21 0.17198 -0.00064 -0.00079 -0.02267 -0.02340 0.14858 - D22 -1.79096 -0.00081 -0.00697 0.02473 0.01745 -1.77351 - D23 0.10147 -0.00089 -0.00569 0.01817 0.01242 0.11389 - D24 2.40821 0.00023 -0.00587 0.06115 0.05540 2.46361 - D25 -1.98254 0.00015 -0.00459 0.05459 0.05038 -1.93217 - D26 -1.42869 -0.00185 0.00754 -0.09139 -0.08360 -1.51230 - D27 1.07784 -0.00004 -0.00216 -0.08953 -0.09156 0.98628 - D28 2.95429 -0.00047 0.00115 0.08235 0.08395 3.03824 - D29 -1.20995 -0.00088 0.00418 -0.06914 -0.06532 -1.27527 - D30 1.72639 -0.00110 0.00475 -0.05711 -0.05242 1.67397 - D31 3.13503 0.00030 0.00040 -0.02057 -0.02046 3.11457 - D32 -0.21182 0.00007 0.00097 -0.00854 -0.00756 -0.21938 - D33 1.57289 -0.00122 0.00476 -0.05230 -0.04765 1.52524 - D34 -1.90526 -0.00124 0.00464 -0.05771 -0.05330 -1.95855 - D35 -1.63460 0.00032 0.00106 0.00849 0.00973 -1.62487 - D36 1.17044 0.00030 0.00093 0.00308 0.00408 1.17452 - D37 3.02247 0.00009 -0.00016 0.00517 0.00493 3.02741 - D38 -0.11520 0.00004 0.00072 -0.00614 -0.00515 -0.12034 - D39 2.08882 0.00054 0.00286 -0.02123 -0.01827 2.07056 - D40 -1.07789 0.00070 -0.00244 0.05022 0.04770 -1.03019 - D41 -1.84614 -0.00006 -0.00168 0.02528 0.02372 -1.82242 - D42 0.50392 0.00021 -0.00408 0.04513 0.04115 0.54507 - D43 2.48632 0.00017 -0.00343 0.03948 0.03604 2.52235 - D44 -0.84549 0.00091 -0.00872 0.08276 0.07383 -0.77167 - D45 1.31975 -0.00020 0.00342 -0.04373 -0.04022 1.27953 - D46 -2.61338 0.00007 0.00102 -0.02388 -0.02279 -2.63616 - D47 -0.63098 0.00003 0.00167 -0.02953 -0.02790 -0.65888 - D48 2.32040 0.00077 -0.00361 0.01375 0.00989 2.33029 - D49 0.62980 0.00045 -0.00512 0.05682 0.05191 0.68171 - D50 1.92202 0.00038 -0.00153 0.01371 0.01214 1.93416 - D51 -2.08802 -0.00007 -0.00011 0.01049 0.01038 -2.07764 - D52 -0.08678 -0.00000 -0.00128 0.00963 0.00829 -0.07849 - D53 -2.03369 -0.00007 -0.00044 -0.00062 -0.00102 -2.03471 - D54 -2.29260 -0.00002 -0.00160 0.02083 0.01915 -2.27346 - D55 0.01267 0.00001 -0.00068 0.00350 0.00281 0.01548 - D56 -0.24624 0.00006 -0.00184 0.02495 0.02298 -0.22326 - D57 -2.03528 -0.00005 0.00217 -0.01785 -0.01613 -2.05141 - D58 2.51001 0.00054 -0.00487 0.07961 0.07518 2.58520 - D59 0.56695 0.00025 -0.00340 0.03616 0.03309 0.60004 - D60 2.43673 0.00052 -0.00204 0.02479 0.02289 2.45962 - D61 2.27610 -0.00038 0.00473 -0.07041 -0.06547 2.21063 - D62 -2.13730 -0.00011 0.00608 -0.08177 -0.07567 -2.21297 - D63 3.05701 -0.00003 0.00418 -0.03141 -0.02718 3.02982 - D64 0.10368 -0.00002 0.00346 -0.02184 -0.01833 0.08535 - D65 -0.89974 0.00005 -0.00317 0.02469 0.02197 -0.87777 - D66 -2.87577 0.00002 -0.00341 0.02468 0.02147 -2.85430 - D67 1.92052 0.00004 -0.00350 0.02104 0.01788 1.93840 - D68 -0.05552 0.00000 -0.00374 0.02102 0.01738 -0.03813 - D69 -1.07279 -0.00004 0.00178 0.00045 0.00216 -1.07062 - D70 -0.76252 -0.00006 0.00200 0.00072 0.00268 -0.75985 - D71 1.90400 0.00019 0.00119 0.01017 0.01150 1.91550 - D72 0.01798 -0.00001 0.00329 -0.01798 -0.01470 0.00328 - D73 0.32824 -0.00004 0.00351 -0.01770 -0.01418 0.31406 - D74 2.99477 0.00022 0.00270 -0.00825 -0.00536 2.98940 - D75 0.63324 0.00027 0.00428 -0.03605 -0.03188 0.60136 - D76 -0.18597 -0.00023 0.00144 -0.01654 -0.01512 -0.20109 - D77 -1.43918 -0.00026 0.00283 -0.03275 -0.02984 -1.46903 - D78 2.34081 0.00124 0.00114 -0.02992 -0.02849 2.31232 - D79 -0.62271 0.00098 -0.00780 0.09357 0.08555 -0.53716 - D80 -1.56346 -0.00046 -0.00206 0.04192 0.04013 -1.52333 - D81 -2.58088 -0.00010 -0.00651 0.09008 0.08341 -2.49748 - D82 1.72685 0.00111 0.01060 -0.08184 -0.07149 1.65536 - D83 0.41942 -0.00066 0.00130 -0.02878 -0.02748 0.39194 - D84 -2.86383 -0.00069 0.00090 -0.03691 -0.03597 -2.89980 - D85 -0.09438 0.00039 0.00005 0.00576 0.00582 -0.08856 - D86 2.72120 0.00023 -0.00168 0.01539 0.01368 2.73488 - D87 0.02875 0.00040 -0.00029 0.01741 0.01699 0.04575 - D88 -3.07111 0.00035 0.00040 0.00945 0.00972 -3.06139 - D89 -1.87849 0.00045 -0.00628 0.10618 0.10002 -1.77846 - D90 2.44272 -0.00012 -0.00028 0.00151 0.00131 2.44403 - D91 3.06490 0.00038 0.00061 -0.00113 -0.00063 3.06428 - D92 2.13793 0.00012 -0.00152 0.02533 0.02384 2.16177 - Item Value Threshold Converged? - Maximum Force 0.005774 0.000450 NO - RMS Force 0.001227 0.000300 NO - Maximum Displacement 0.281209 0.001800 NO - RMS Displacement 0.073700 0.001200 NO - Predicted change in Energy=-1.086925D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:11:20 2024, MaxMem= 13421772800 cpu: 3.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.394772 3.619626 -0.993581 - 2 1 0 -0.455509 3.686620 -1.245488 - 3 1 0 -1.638247 2.696080 -1.146126 - 4 8 0 -1.637650 0.300871 -1.054266 - 5 1 0 -0.681167 0.502701 -0.934277 - 6 1 0 -1.635158 -0.669009 -1.016847 - 7 8 0 1.131103 0.173153 -0.772730 - 8 1 0 1.555829 0.459856 0.050249 - 9 1 0 0.984809 -0.796299 -0.671314 - 10 8 0 1.132602 -3.894489 1.928921 - 11 1 0 1.786802 -3.516302 2.540691 - 12 1 0 0.541566 -4.431212 2.481902 - 13 8 0 -2.568433 -2.611901 -1.169440 - 14 1 0 -1.630684 -2.780045 -0.948948 - 15 1 0 -3.078858 -2.966257 -0.426044 - 16 8 0 0.217020 -2.506615 -0.480710 - 17 1 0 0.268418 -2.686764 0.478768 - 18 1 0 0.765049 -3.240726 -0.854842 - 19 8 0 1.444014 3.988274 -1.699583 - 20 1 0 2.023555 3.445088 -1.144772 - 21 1 0 1.605069 3.704333 -2.613442 - 22 8 0 -3.168906 0.962090 1.177605 - 23 1 0 -2.643414 0.713075 0.375070 - 24 1 0 -4.093392 0.954083 0.895368 - 25 8 0 -0.724871 6.638400 1.234792 - 26 1 0 -0.134707 6.689294 0.453820 - 27 1 0 -0.658473 7.504003 1.655568 - 28 8 0 -2.691742 3.731075 1.621940 - 29 1 0 -2.187751 4.011224 0.835805 - 30 1 0 -2.906275 2.787178 1.469386 - 31 8 0 1.089658 6.660219 -0.840953 - 32 1 0 1.243228 5.734203 -1.129608 - 33 1 0 1.950445 6.990672 -0.554484 - 34 8 0 1.721953 -4.777215 -0.704458 - 35 1 0 1.803820 -4.723258 0.272769 - 36 1 0 2.627609 -4.834046 -1.059937 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.974762 0.000000 - 3 H 0.967206 1.545934 0.000000 - 4 O 3.328184 3.591284 2.396970 0.000000 - 5 H 3.198121 3.207042 2.402456 0.984882 0.000000 - 6 H 4.295430 4.518335 3.367573 0.970605 1.513215 - 7 O 4.278668 3.883979 3.764822 2.785959 1.849060 - 8 H 4.447446 4.017017 4.078496 3.382830 2.444438 - 9 H 5.026595 4.743496 4.393470 2.868402 2.128855 - 10 O 8.449294 8.370913 7.782616 5.845917 5.551841 - 11 H 8.575253 8.440687 7.994827 6.262698 5.858212 - 12 H 8.980222 8.988148 8.289298 6.296513 6.124447 - 13 O 6.343527 6.643914 5.388919 3.060042 3.649358 - 14 H 6.404174 6.579265 5.479679 3.082724 3.417341 - 15 H 6.821445 7.198210 5.886930 3.625723 4.247457 - 16 O 6.355450 6.276412 5.563527 3.413319 3.173081 - 17 H 6.686148 6.642075 5.937227 3.861250 3.615396 - 18 H 7.193644 7.044891 6.411423 4.284348 4.013862 - 19 O 2.948397 1.976204 3.387684 4.848714 4.153469 - 20 H 3.426118 2.492838 3.737621 4.826875 4.002184 - 21 H 3.410303 2.473376 3.699822 4.952758 4.277490 - 22 O 3.863172 4.544994 3.278623 2.786253 3.295442 - 23 H 3.446789 4.031763 2.693828 1.795682 2.368346 - 24 H 4.237428 5.028341 3.637305 3.202877 3.898029 - 25 O 3.811484 3.864887 4.695202 6.799796 6.507963 - 26 H 3.620165 3.465056 4.556996 6.733877 6.363911 - 27 H 4.759045 4.798930 5.650272 7.758034 7.464988 - 28 O 2.921558 3.636600 3.137397 4.476549 4.582473 - 29 H 2.031949 2.727236 2.441232 4.200202 4.208649 - 30 H 3.007294 3.766403 2.908109 3.762971 3.993437 - 31 O 3.929490 3.375423 4.821721 6.922790 6.407774 - 32 H 3.383635 2.663031 4.187286 6.150304 5.577641 - 33 H 4.769406 4.145221 5.627812 7.607736 7.011661 - 34 O 8.961278 8.756172 8.205860 6.098873 5.805627 - 35 H 9.024321 8.839442 8.301064 6.232705 5.911241 - 36 H 9.362079 9.063211 8.654926 6.675316 6.280497 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.901901 0.000000 - 8 H 3.549003 0.969476 0.000000 - 9 H 2.645718 0.985659 1.557126 0.000000 - 10 O 5.171244 4.883096 4.761181 4.047449 0.000000 - 11 H 5.698505 5.002077 4.697391 4.284692 0.972248 - 12 H 5.579744 5.669247 5.555557 4.832373 0.971176 - 13 O 2.160813 4.647630 5.285155 4.021202 4.994250 - 14 H 2.112132 4.047209 4.652872 3.294409 4.142446 - 15 H 2.776809 5.263066 5.783202 4.613271 4.913641 - 16 O 2.663607 2.846398 3.297617 1.884413 2.927593 - 17 H 3.151476 3.238765 3.426700 2.325890 2.075658 - 18 H 3.521500 3.434429 3.890864 2.461138 2.883025 - 19 O 5.624741 3.938542 3.940070 4.915317 8.683373 - 20 H 5.507117 3.411810 3.249378 4.392325 8.006921 - 21 H 5.672240 4.010249 4.198131 4.940877 8.865573 - 22 O 3.135043 4.787099 4.883267 4.874812 6.530989 - 23 H 2.205487 3.981952 4.219392 4.066588 6.156492 - 24 H 3.511967 5.539653 5.733426 5.595217 7.203325 - 25 O 7.700437 7.019559 6.691722 7.863269 10.717919 - 26 H 7.652375 6.750318 6.467355 7.652016 10.760969 - 27 H 8.654123 7.927205 7.556467 8.775521 11.541589 - 28 O 5.238350 5.745207 5.586855 6.266830 8.536339 - 29 H 5.063819 5.322873 5.219551 5.953892 8.644071 - 30 H 4.443234 5.306660 5.228838 5.706526 7.821022 - 31 O 7.821327 6.487558 6.281407 7.459185 10.912191 - 32 H 7.021321 5.573618 5.413735 6.551662 10.103394 - 33 H 8.470008 6.870045 6.570615 7.847485 11.194771 - 34 O 5.314615 4.985971 5.293778 4.048724 2.839230 - 35 H 5.470523 5.051778 5.193812 4.121053 1.969830 - 36 H 5.959913 5.233933 5.514220 4.376439 3.471467 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.546328 0.000000 - 13 O 5.792330 5.129745 0.000000 - 14 H 4.939520 4.383577 0.977886 0.000000 - 15 H 5.725270 4.869262 0.968886 1.550907 0.000000 - 16 O 3.551415 3.547742 2.871268 1.925622 3.328224 - 17 H 2.691682 2.670254 3.281755 2.377743 3.478657 - 18 H 3.556623 3.549797 3.406830 2.441438 3.877476 - 19 O 8.626476 9.443885 7.742291 7.471771 8.393079 - 20 H 7.880333 8.796884 7.600926 7.221087 8.225360 - 21 H 8.873313 9.658191 7.707014 7.435576 8.439233 - 22 O 6.817114 6.675066 4.317708 4.570769 4.244021 - 23 H 6.496488 6.406757 3.666960 3.870469 3.790631 - 24 H 7.567569 7.280201 4.393765 4.838403 4.259633 - 25 O 10.541909 11.211399 9.733813 9.710630 10.027416 - 26 H 10.592517 11.324139 9.750395 9.688864 10.132712 - 27 H 11.322982 12.023821 10.675210 10.653184 10.946128 - 28 O 8.568893 8.821380 6.931115 7.080254 7.014154 - 29 H 8.681438 9.024054 6.930491 7.043934 7.146438 - 30 H 7.931363 8.063371 6.018936 6.202374 6.060071 - 31 O 10.746307 11.591446 9.973051 9.824994 10.498463 - 32 H 9.966866 10.810690 9.175391 8.988017 9.740300 - 33 H 10.954605 11.902269 10.630514 10.413789 11.155753 - 34 O 3.482112 3.415541 4.828271 3.910069 5.138567 - 35 H 2.569145 2.561025 5.065017 4.130919 5.236024 - 36 H 3.925294 4.130190 5.652324 4.729090 6.037733 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977595 0.000000 - 18 H 0.989560 1.527098 0.000000 - 19 O 6.721216 7.119225 7.309789 0.000000 - 20 H 6.255184 6.581489 6.809406 0.968883 0.000000 - 21 H 6.712012 7.224577 7.213331 0.970412 1.548977 - 22 O 5.123127 5.061394 6.104958 6.222140 6.206478 - 23 H 4.390997 4.477547 5.363100 5.633665 5.617332 - 24 H 5.696462 5.696903 6.653127 6.826635 6.912620 - 25 O 9.352081 9.408341 10.207035 4.509743 4.838741 - 26 H 9.249962 9.384753 10.056214 3.798027 4.211705 - 27 H 10.273395 10.300277 11.125546 5.295077 5.613374 - 28 O 7.196584 7.159473 8.166386 5.310663 5.474533 - 29 H 7.070953 7.143059 8.010499 4.429270 4.688102 - 30 H 6.448418 6.405002 7.430766 5.514527 5.618709 - 31 O 9.215321 9.475347 9.906275 2.828800 3.361776 - 32 H 8.329782 8.628431 8.991858 1.847554 2.418510 - 33 H 9.654464 9.876720 10.304216 3.253017 3.595128 - 34 O 2.733223 2.807628 1.816337 8.826172 8.239606 - 35 H 2.828281 2.558751 2.132710 8.939263 8.293346 - 36 H 3.400496 3.541781 2.459647 8.924313 8.301575 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.684517 0.000000 - 23 H 5.994033 0.991067 0.000000 - 24 H 7.235197 0.966641 1.559240 0.000000 - 25 O 5.370872 6.180378 6.287242 6.616162 0.000000 - 26 H 4.620055 6.521587 6.481898 6.982749 0.980204 - 27 H 6.146996 7.023343 7.190018 7.434919 0.964743 - 28 O 6.033387 2.844714 3.265784 3.194404 3.531431 - 29 H 5.135851 3.221290 3.361204 3.602933 3.033359 - 30 H 6.153282 1.866831 2.359773 2.258092 4.432321 - 31 O 3.484915 7.394499 7.126224 7.901823 2.757119 - 32 H 2.540288 6.896610 6.525472 7.445105 3.206458 - 33 H 3.893406 8.096400 7.834273 8.664320 3.237733 - 34 O 8.694512 7.771891 7.096837 8.320184 11.834860 - 35 H 8.910331 7.607229 7.024392 8.209564 11.679343 - 36 H 8.738586 8.497139 7.785466 9.082814 12.170535 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.543464 0.000000 - 28 O 4.080930 4.286058 0.000000 - 29 H 3.396021 3.900026 0.974935 0.000000 - 30 H 4.892798 5.228356 0.979918 1.554346 0.000000 - 31 O 1.782232 3.162365 5.380029 4.535427 6.025412 - 32 H 2.306111 3.808657 5.202646 4.313134 5.714727 - 33 H 2.335672 3.457498 6.075499 5.285327 6.734474 - 34 O 11.673458 12.730454 9.863257 9.741399 9.130506 - 35 H 11.577436 12.549141 9.669855 9.619815 8.945588 - 36 H 11.946096 13.053725 10.433085 10.247943 9.752149 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.982044 0.000000 - 33 H 0.965514 1.552300 0.000000 - 34 O 11.455712 10.530900 11.771060 0.000000 - 35 H 11.460103 10.565956 11.744020 0.982134 0.000000 - 36 H 11.598766 10.658764 11.854872 0.974581 1.570670 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.54D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.711731 -0.480011 1.053967 - 2 1 0 2.706191 0.493199 0.999264 - 3 1 0 1.810267 -0.730429 1.299207 - 4 8 0 -0.577972 -0.933439 1.275479 - 5 1 0 -0.451344 -0.050199 0.858532 - 6 1 0 -1.545206 -1.013580 1.264960 - 7 8 0 -0.921062 1.591857 0.149984 - 8 1 0 -0.670259 1.758109 -0.771614 - 9 1 0 -1.876470 1.350835 0.124948 - 10 8 0 -4.983226 0.452671 -2.308818 - 11 1 0 -4.658514 0.908908 -3.103599 - 12 1 0 -5.473790 -0.319012 -2.635981 - 13 8 0 -3.409352 -1.991784 1.751981 - 14 1 0 -3.650374 -1.184686 1.255228 - 15 1 0 -3.724836 -2.733256 1.213993 - 16 8 0 -3.522451 0.439195 0.228258 - 17 1 0 -3.708429 0.175124 -0.694440 - 18 1 0 -4.295979 1.021503 0.432706 - 19 8 0 2.860518 2.456223 0.831633 - 20 1 0 2.272582 2.792256 0.138706 - 21 1 0 2.567195 2.873396 1.657241 - 22 8 0 0.194644 -3.032456 -0.385965 - 23 1 0 -0.092442 -2.302304 0.219570 - 24 1 0 0.259170 -3.820574 0.170005 - 25 8 0 5.663810 -0.320882 -1.351718 - 26 1 0 5.670648 0.485691 -0.794768 - 27 1 0 6.520592 -0.326176 -1.795142 - 28 8 0 2.917089 -2.517053 -1.030210 - 29 1 0 3.159196 -1.773750 -0.447643 - 30 1 0 1.993089 -2.741542 -0.793424 - 31 8 0 5.549775 2.047569 0.055101 - 32 1 0 4.615348 2.215548 0.306179 - 33 1 0 5.811657 2.797575 -0.493649 - 34 8 0 -5.902521 1.768724 0.033002 - 35 1 0 -5.857513 1.545066 -0.922266 - 36 1 0 -6.028643 2.733401 0.090443 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5301581 0.1495321 0.1335118 - Leave Link 202 at Mon Mar 18 18:11:20 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.3829387302 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3390 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.34D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 188 - GePol: Fraction of low-weight points (<1% of avg) = 5.55% - GePol: Cavity surface area = 420.439 Ang**2 - GePol: Cavity volume = 369.791 Ang**3 - Leave Link 301 at Mon Mar 18 18:11:20 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.39D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:11:21 2024, MaxMem= 13421772800 cpu: 10.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:11:21 2024, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999927 -0.012001 -0.001172 -0.000491 Ang= -1.38 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440928439810 - Leave Link 401 at Mon Mar 18 18:11:22 2024, MaxMem= 13421772800 cpu: 24.3 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34476300. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 126. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2515 1357. - Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 176. - Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 2366 2334. - E= -917.235389194289 - DIIS: error= 2.28D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.235389194289 IErMin= 1 ErrMin= 2.28D-03 - ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 4.12D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.01D-04 MaxDP=1.39D-02 OVMax= 1.81D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.00D-04 CP: 1.00D+00 - E= -917.241815574354 Delta-E= -0.006426380065 Rises=F Damp=F - DIIS: error= 4.36D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.241815574354 IErMin= 2 ErrMin= 4.36D-04 - ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 4.12D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 - Coeff-Com: -0.117D-01 0.101D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D-01 0.101D+01 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=8.01D-05 MaxDP=4.04D-03 DE=-6.43D-03 OVMax= 4.72D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.55D-05 CP: 1.00D+00 1.07D+00 - E= -917.241760338240 Delta-E= 0.000055236114 Rises=F Damp=F - DIIS: error= 6.39D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.241815574354 IErMin= 2 ErrMin= 4.36D-04 - ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 1.34D-04 - IDIUse=3 WtCom= 2.83D-01 WtEn= 7.17D-01 - Coeff-Com: -0.400D-01 0.623D+00 0.417D+00 - Coeff-En: 0.000D+00 0.588D+00 0.412D+00 - Coeff: -0.113D-01 0.598D+00 0.414D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=3.80D-05 MaxDP=2.96D-03 DE= 5.52D-05 OVMax= 2.53D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.34D-05 CP: 1.00D+00 1.08D+00 6.08D-01 - E= -917.241958434325 Delta-E= -0.000198096085 Rises=F Damp=F - DIIS: error= 5.94D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.241958434325 IErMin= 4 ErrMin= 5.94D-05 - ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 1.34D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-01 0.117D+00 0.134D+00 0.762D+00 - Coeff: -0.129D-01 0.117D+00 0.134D+00 0.762D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=5.53D-06 MaxDP=2.28D-04 DE=-1.98D-04 OVMax= 2.31D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.06D-06 CP: 1.00D+00 1.08D+00 6.51D-01 9.97D-01 - E= -917.241960224522 Delta-E= -0.000001790197 Rises=F Damp=F - DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.241960224522 IErMin= 5 ErrMin= 1.68D-05 - ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.375D-02 0.229D-01 0.392D-01 0.331D+00 0.610D+00 - Coeff: -0.375D-02 0.229D-01 0.392D-01 0.331D+00 0.610D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=1.60D-06 MaxDP=7.77D-05 DE=-1.79D-06 OVMax= 8.81D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.31D-06 CP: 1.00D+00 1.08D+00 6.55D-01 1.02D+00 8.37D-01 - E= -917.241960344807 Delta-E= -0.000000120285 Rises=F Damp=F - DIIS: error= 7.70D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.241960344807 IErMin= 6 ErrMin= 7.70D-06 - ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 2.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.482D-03-0.965D-02-0.473D-02 0.299D-01 0.361D+00 0.623D+00 - Coeff: 0.482D-03-0.965D-02-0.473D-02 0.299D-01 0.361D+00 0.623D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=6.15D-07 MaxDP=2.88D-05 DE=-1.20D-07 OVMax= 3.63D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.04D-07 CP: 1.00D+00 1.08D+00 6.57D-01 1.03D+00 8.98D-01 - CP: 6.60D-01 - E= -917.241960389158 Delta-E= -0.000000044351 Rises=F Damp=F - DIIS: error= 7.80D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.241960389158 IErMin= 7 ErrMin= 7.80D-07 - ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 6.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.221D-03-0.396D-02-0.221D-02 0.776D-02 0.130D+00 0.235D+00 - Coeff-Com: 0.633D+00 - Coeff: 0.221D-03-0.396D-02-0.221D-02 0.776D-02 0.130D+00 0.235D+00 - Coeff: 0.633D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=6.64D-08 MaxDP=3.59D-06 DE=-4.44D-08 OVMax= 4.06D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.11D-08 CP: 1.00D+00 1.08D+00 6.57D-01 1.03D+00 9.00D-01 - CP: 6.69D-01 9.19D-01 - E= -917.241960389351 Delta-E= -0.000000000193 Rises=F Damp=F - DIIS: error= 4.43D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.241960389351 IErMin= 8 ErrMin= 4.43D-07 - ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 3.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.593D-04-0.929D-03-0.604D-03 0.938D-04 0.222D-01 0.448D-01 - Coeff-Com: 0.373D+00 0.561D+00 - Coeff: 0.593D-04-0.929D-03-0.604D-03 0.938D-04 0.222D-01 0.448D-01 - Coeff: 0.373D+00 0.561D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.74D-08 MaxDP=1.45D-06 DE=-1.93D-10 OVMax= 1.48D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.76D-08 CP: 1.00D+00 1.08D+00 6.57D-01 1.03D+00 9.01D-01 - CP: 6.71D-01 9.65D-01 7.16D-01 - E= -917.241960389439 Delta-E= -0.000000000087 Rises=F Damp=F - DIIS: error= 4.55D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.241960389439 IErMin= 9 ErrMin= 4.55D-08 - ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 1.23D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.242D-05 0.802D-04 0.275D-04-0.578D-03-0.490D-02-0.770D-02 - Coeff-Com: 0.460D-01 0.146D+00 0.821D+00 - Coeff: -0.242D-05 0.802D-04 0.275D-04-0.578D-03-0.490D-02-0.770D-02 - Coeff: 0.460D-01 0.146D+00 0.821D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=5.59D-09 MaxDP=2.05D-07 DE=-8.74D-11 OVMax= 2.19D-07 - - Error on total polarization charges = 0.01856 - SCF Done: E(RB3LYP) = -917.241960389 A.U. after 9 cycles - NFock= 9 Conv=0.56D-08 -V/T= 2.0093 - KE= 9.087537576728D+02 PE=-3.816763817389D+03 EE= 1.164385160597D+03 - Leave Link 502 at Mon Mar 18 18:11:36 2024, MaxMem= 13421772800 cpu: 364.3 elap: 14.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 283 - Leave Link 701 at Mon Mar 18 18:11:37 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:11:38 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:11:40 2024, MaxMem= 13421772800 cpu: 57.6 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.84988377D+00 5.18145033D+00-2.33066461D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001683189 0.002935099 0.001026518 - 2 1 0.003641197 0.000673332 -0.000470833 - 3 1 -0.001756717 -0.004449047 -0.001842790 - 4 8 0.005586336 0.005612284 0.002946189 - 5 1 0.001291341 0.001579048 0.000311799 - 6 1 -0.010315294 -0.006287308 -0.003398801 - 7 8 -0.000128483 -0.001146974 -0.000418543 - 8 1 -0.000072848 0.000537463 0.000728772 - 9 1 0.000260441 -0.000992047 -0.000198566 - 10 8 0.000780061 0.000743418 -0.000663430 - 11 1 -0.000838321 -0.000323306 -0.000194825 - 12 1 -0.000074474 -0.000257480 0.000425699 - 13 8 0.000512694 0.002625089 -0.001383126 - 14 1 0.004041647 -0.002229367 0.001260199 - 15 1 -0.000481627 0.000095022 0.000779849 - 16 8 -0.000346509 0.001120695 -0.000568573 - 17 1 0.000578898 -0.000761548 0.000838356 - 18 1 -0.000799357 0.000997985 0.000672639 - 19 8 -0.004156663 0.000770427 0.001367126 - 20 1 0.001521554 -0.001889161 0.000528474 - 21 1 0.000741858 0.000422978 -0.000855791 - 22 8 0.003238093 0.000216526 -0.000788159 - 23 1 -0.000876320 0.000830691 0.001431787 - 24 1 -0.003631603 -0.001532623 -0.001386629 - 25 8 -0.003779771 -0.002769861 0.002200184 - 26 1 0.003101597 -0.000468937 -0.001703791 - 27 1 -0.000464051 0.004008187 0.002287161 - 28 8 -0.002308819 0.002990333 0.003224620 - 29 1 0.001009569 -0.001729454 -0.001656829 - 30 1 0.002601723 -0.001404450 -0.000613558 - 31 8 -0.002644688 -0.001828499 -0.003461849 - 32 1 0.000894408 0.001224850 -0.001494497 - 33 1 0.003933222 0.001506462 0.001357545 - 34 8 0.004464083 -0.000942813 -0.000095582 - 35 1 0.000034578 -0.000047952 -0.002395019 - 36 1 -0.003874565 0.000170938 0.002204276 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010315294 RMS 0.002325719 - Leave Link 716 at Mon Mar 18 18:11:40 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012110330 RMS 0.001994108 - Search for a local minimum. - Step number 42 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .19941D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 41 42 - DE= -3.89D-04 DEPred=-1.09D-03 R= 3.58D-01 - Trust test= 3.58D-01 RLast= 4.53D-01 DXMaxT set to 1.50D+00 - ITU= 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 - ITU= 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00022 0.00031 0.00057 0.00259 0.00341 - Eigenvalues --- 0.00402 0.00465 0.00558 0.00585 0.00619 - Eigenvalues --- 0.00638 0.00671 0.00722 0.00830 0.00859 - Eigenvalues --- 0.00932 0.01072 0.01156 0.01285 0.01395 - Eigenvalues --- 0.01440 0.01510 0.01756 0.02010 0.02161 - Eigenvalues --- 0.02387 0.02674 0.02757 0.02943 0.03021 - Eigenvalues --- 0.03591 0.03765 0.04048 0.04261 0.04685 - Eigenvalues --- 0.04843 0.05018 0.05449 0.05709 0.05967 - Eigenvalues --- 0.06077 0.06159 0.06399 0.06705 0.06895 - Eigenvalues --- 0.07360 0.08458 0.08829 0.09020 0.09392 - Eigenvalues --- 0.09662 0.10480 0.10699 0.12084 0.12299 - Eigenvalues --- 0.12996 0.13537 0.13773 0.14156 0.14753 - Eigenvalues --- 0.14861 0.15423 0.15728 0.16006 0.16017 - Eigenvalues --- 0.16122 0.16253 0.16410 0.16684 0.17717 - Eigenvalues --- 0.18375 0.19705 0.20312 0.22155 0.25229 - Eigenvalues --- 0.27719 0.38391 0.41410 0.42320 0.42954 - Eigenvalues --- 0.43508 0.45859 0.49025 0.49745 0.50797 - Eigenvalues --- 0.51112 0.51824 0.52550 0.53282 0.53322 - Eigenvalues --- 0.53357 0.53390 0.53508 0.53754 0.53997 - Eigenvalues --- 0.54436 0.56323 0.57735 0.60269 0.61345 - Eigenvalues --- 0.67205 1.38165 - RFO step: Lambda=-1.46577592D-03 EMin= 2.17679794D-04 - Quartic linear search produced a step of -0.35974. - Iteration 1 RMS(Cart)= 0.00592617 RMS(Int)= 0.01465505 - Iteration 2 RMS(Cart)= 0.00011179 RMS(Int)= 0.01462438 - Iteration 3 RMS(Cart)= 0.00011122 RMS(Int)= 0.01459386 - Iteration 4 RMS(Cart)= 0.00011065 RMS(Int)= 0.01456351 - Iteration 5 RMS(Cart)= 0.00011009 RMS(Int)= 0.01453331 - Iteration 6 RMS(Cart)= 0.00010953 RMS(Int)= 0.01450326 - Iteration 7 RMS(Cart)= 0.00010898 RMS(Int)= 0.01447337 - Iteration 8 RMS(Cart)= 0.00010843 RMS(Int)= 0.01444363 - Iteration 9 RMS(Cart)= 0.00010788 RMS(Int)= 0.01441403 - Iteration 10 RMS(Cart)= 0.00010734 RMS(Int)= 0.01438459 - Iteration 11 RMS(Cart)= 0.00010681 RMS(Int)= 0.01435530 - Iteration 12 RMS(Cart)= 0.00010628 RMS(Int)= 0.01432615 - Iteration 13 RMS(Cart)= 0.00010575 RMS(Int)= 0.01429714 - Iteration 14 RMS(Cart)= 0.00010523 RMS(Int)= 0.01426828 - Iteration 15 RMS(Cart)= 0.00010471 RMS(Int)= 0.01423957 - Iteration 16 RMS(Cart)= 0.00010419 RMS(Int)= 0.01421099 - Iteration 17 RMS(Cart)= 0.00010368 RMS(Int)= 0.01418256 - Iteration 18 RMS(Cart)= 0.00010317 RMS(Int)= 0.01415427 - Iteration 19 RMS(Cart)= 0.00010267 RMS(Int)= 0.01412611 - Iteration 20 RMS(Cart)= 0.00010217 RMS(Int)= 0.01409809 - Iteration 21 RMS(Cart)= 0.00010168 RMS(Int)= 0.01407021 - Iteration 22 RMS(Cart)= 0.00010119 RMS(Int)= 0.01404247 - Iteration 23 RMS(Cart)= 0.00010070 RMS(Int)= 0.01401486 - Iteration 24 RMS(Cart)= 0.00010022 RMS(Int)= 0.01398738 - Iteration 25 RMS(Cart)= 0.00009974 RMS(Int)= 0.01396003 - Iteration 26 RMS(Cart)= 0.00009926 RMS(Int)= 0.01393281 - Iteration 27 RMS(Cart)= 0.00009879 RMS(Int)= 0.01390573 - Iteration 28 RMS(Cart)= 0.00009832 RMS(Int)= 0.01387877 - Iteration 29 RMS(Cart)= 0.00009786 RMS(Int)= 0.01385194 - Iteration 30 RMS(Cart)= 0.00009739 RMS(Int)= 0.01382524 - Iteration 31 RMS(Cart)= 0.00009694 RMS(Int)= 0.01379867 - Iteration 32 RMS(Cart)= 0.00009648 RMS(Int)= 0.01377222 - Iteration 33 RMS(Cart)= 0.00009603 RMS(Int)= 0.01374589 - Iteration 34 RMS(Cart)= 0.00009558 RMS(Int)= 0.01371969 - Iteration 35 RMS(Cart)= 0.00009514 RMS(Int)= 0.01369361 - Iteration 36 RMS(Cart)= 0.00009470 RMS(Int)= 0.01366765 - Iteration 37 RMS(Cart)= 0.00009426 RMS(Int)= 0.01364182 - Iteration 38 RMS(Cart)= 0.00009383 RMS(Int)= 0.01361610 - Iteration 39 RMS(Cart)= 0.00009340 RMS(Int)= 0.01359050 - Iteration 40 RMS(Cart)= 0.00009297 RMS(Int)= 0.01356502 - Iteration 41 RMS(Cart)= 0.00009254 RMS(Int)= 0.01353965 - Iteration 42 RMS(Cart)= 0.00009212 RMS(Int)= 0.01351440 - Iteration 43 RMS(Cart)= 0.00009170 RMS(Int)= 0.01348927 - Iteration 44 RMS(Cart)= 0.00009129 RMS(Int)= 0.01346425 - Iteration 45 RMS(Cart)= 0.00009087 RMS(Int)= 0.01343935 - Iteration 46 RMS(Cart)= 0.00009046 RMS(Int)= 0.01341456 - Iteration 47 RMS(Cart)= 0.00009006 RMS(Int)= 0.01338988 - Iteration 48 RMS(Cart)= 0.00008965 RMS(Int)= 0.01336531 - Iteration 49 RMS(Cart)= 0.00008925 RMS(Int)= 0.01334085 - Iteration 50 RMS(Cart)= 0.00008885 RMS(Int)= 0.01331650 - Iteration 51 RMS(Cart)= 0.00008846 RMS(Int)= 0.01329226 - Iteration 52 RMS(Cart)= 0.00008807 RMS(Int)= 0.01326813 - Iteration 53 RMS(Cart)= 0.00008768 RMS(Int)= 0.01324410 - Iteration 54 RMS(Cart)= 0.00008729 RMS(Int)= 0.01322019 - Iteration 55 RMS(Cart)= 0.00008691 RMS(Int)= 0.01319637 - Iteration 56 RMS(Cart)= 0.00008653 RMS(Int)= 0.01317267 - Iteration 57 RMS(Cart)= 0.00008615 RMS(Int)= 0.01314906 - Iteration 58 RMS(Cart)= 0.00008577 RMS(Int)= 0.01312556 - Iteration 59 RMS(Cart)= 0.00008540 RMS(Int)= 0.01310217 - Iteration 60 RMS(Cart)= 0.00008503 RMS(Int)= 0.01307887 - Iteration 61 RMS(Cart)= 0.00008466 RMS(Int)= 0.01305568 - Iteration 62 RMS(Cart)= 0.00008429 RMS(Int)= 0.01303258 - Iteration 63 RMS(Cart)= 0.00008393 RMS(Int)= 0.01300959 - Iteration 64 RMS(Cart)= 0.00008357 RMS(Int)= 0.01298670 - Iteration 65 RMS(Cart)= 0.00008321 RMS(Int)= 0.01296390 - Iteration 66 RMS(Cart)= 0.00008285 RMS(Int)= 0.01294121 - Iteration 67 RMS(Cart)= 0.00008250 RMS(Int)= 0.01291861 - Iteration 68 RMS(Cart)= 0.00008215 RMS(Int)= 0.01289610 - Iteration 69 RMS(Cart)= 0.00008180 RMS(Int)= 0.01287370 - Iteration 70 RMS(Cart)= 0.00008145 RMS(Int)= 0.01285138 - Iteration 71 RMS(Cart)= 0.00008111 RMS(Int)= 0.01282917 - Iteration 72 RMS(Cart)= 0.00008077 RMS(Int)= 0.01280704 - Iteration 73 RMS(Cart)= 0.00008043 RMS(Int)= 0.01278501 - Iteration 74 RMS(Cart)= 0.00008009 RMS(Int)= 0.01276308 - Iteration 75 RMS(Cart)= 0.00007976 RMS(Int)= 0.01274123 - Iteration 76 RMS(Cart)= 0.00007942 RMS(Int)= 0.01271948 - Iteration 77 RMS(Cart)= 0.00007909 RMS(Int)= 0.01269782 - Iteration 78 RMS(Cart)= 0.00007876 RMS(Int)= 0.01267625 - Iteration 79 RMS(Cart)= 0.00007844 RMS(Int)= 0.01265476 - Iteration 80 RMS(Cart)= 0.00007811 RMS(Int)= 0.01263337 - Iteration 81 RMS(Cart)= 0.00007779 RMS(Int)= 0.01261207 - Iteration 82 RMS(Cart)= 0.00007747 RMS(Int)= 0.01259085 - Iteration 83 RMS(Cart)= 0.00007715 RMS(Int)= 0.01256972 - Iteration 84 RMS(Cart)= 0.00007684 RMS(Int)= 0.01254868 - Iteration 85 RMS(Cart)= 0.00007652 RMS(Int)= 0.01252773 - Iteration 86 RMS(Cart)= 0.00007621 RMS(Int)= 0.01250686 - Iteration 87 RMS(Cart)= 0.00007590 RMS(Int)= 0.01248607 - Iteration 88 RMS(Cart)= 0.00007559 RMS(Int)= 0.01246537 - Iteration 89 RMS(Cart)= 0.00007528 RMS(Int)= 0.01244476 - Iteration 90 RMS(Cart)= 0.00007498 RMS(Int)= 0.01242423 - Iteration 91 RMS(Cart)= 0.00007468 RMS(Int)= 0.01240378 - Iteration 92 RMS(Cart)= 0.00007438 RMS(Int)= 0.01238341 - Iteration 93 RMS(Cart)= 0.00007408 RMS(Int)= 0.01236313 - Iteration 94 RMS(Cart)= 0.00007378 RMS(Int)= 0.01234293 - Iteration 95 RMS(Cart)= 0.00007349 RMS(Int)= 0.01232281 - Iteration 96 RMS(Cart)= 0.00007319 RMS(Int)= 0.01230277 - Iteration 97 RMS(Cart)= 0.00007290 RMS(Int)= 0.01228281 - Iteration 98 RMS(Cart)= 0.00007261 RMS(Int)= 0.01226293 - Iteration 99 RMS(Cart)= 0.00007232 RMS(Int)= 0.01224313 - Iteration100 RMS(Cart)= 0.00007204 RMS(Int)= 0.01222340 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00544057 RMS(Int)= 0.01290979 - Iteration 2 RMS(Cart)= 0.00007518 RMS(Int)= 0.01289000 - Iteration 3 RMS(Cart)= 0.00007490 RMS(Int)= 0.01287028 - Iteration 4 RMS(Cart)= 0.00007462 RMS(Int)= 0.01285063 - Iteration 5 RMS(Cart)= 0.00007434 RMS(Int)= 0.01283106 - Iteration 6 RMS(Cart)= 0.00007406 RMS(Int)= 0.01281156 - Iteration 7 RMS(Cart)= 0.00007378 RMS(Int)= 0.01279214 - Iteration 8 RMS(Cart)= 0.00007350 RMS(Int)= 0.01277279 - Iteration 9 RMS(Cart)= 0.00007323 RMS(Int)= 0.01275351 - Iteration 10 RMS(Cart)= 0.00007296 RMS(Int)= 0.01273430 - Iteration 11 RMS(Cart)= 0.00007269 RMS(Int)= 0.01271517 - Iteration 12 RMS(Cart)= 0.00007242 RMS(Int)= 0.01269610 - Iteration 13 RMS(Cart)= 0.00007215 RMS(Int)= 0.01267711 - Iteration 14 RMS(Cart)= 0.00007188 RMS(Int)= 0.01265819 - Iteration 15 RMS(Cart)= 0.00007162 RMS(Int)= 0.01263933 - Iteration 16 RMS(Cart)= 0.00007136 RMS(Int)= 0.01262055 - Iteration 17 RMS(Cart)= 0.00007110 RMS(Int)= 0.01260183 - Iteration 18 RMS(Cart)= 0.00007084 RMS(Int)= 0.01258319 - Iteration 19 RMS(Cart)= 0.00007058 RMS(Int)= 0.01256461 - Iteration 20 RMS(Cart)= 0.00007032 RMS(Int)= 0.01254610 - Iteration 21 RMS(Cart)= 0.00007007 RMS(Int)= 0.01252766 - Iteration 22 RMS(Cart)= 0.00006981 RMS(Int)= 0.01250928 - Iteration 23 RMS(Cart)= 0.00006956 RMS(Int)= 0.01249097 - Iteration 24 RMS(Cart)= 0.00006931 RMS(Int)= 0.01247273 - Iteration 25 RMS(Cart)= 0.00006906 RMS(Int)= 0.01245455 - Iteration 26 RMS(Cart)= 0.00006882 RMS(Int)= 0.01243644 - Iteration 27 RMS(Cart)= 0.00006857 RMS(Int)= 0.01241839 - Iteration 28 RMS(Cart)= 0.00006833 RMS(Int)= 0.01240041 - Iteration 29 RMS(Cart)= 0.00006808 RMS(Int)= 0.01238249 - Iteration 30 RMS(Cart)= 0.00006784 RMS(Int)= 0.01236464 - Iteration 31 RMS(Cart)= 0.00006760 RMS(Int)= 0.01234685 - Iteration 32 RMS(Cart)= 0.00006736 RMS(Int)= 0.01232912 - Iteration 33 RMS(Cart)= 0.00006712 RMS(Int)= 0.01231145 - Iteration 34 RMS(Cart)= 0.00006689 RMS(Int)= 0.01229385 - Iteration 35 RMS(Cart)= 0.00006665 RMS(Int)= 0.01227631 - Iteration 36 RMS(Cart)= 0.00006642 RMS(Int)= 0.01225883 - Iteration 37 RMS(Cart)= 0.00006619 RMS(Int)= 0.01224141 - Iteration 38 RMS(Cart)= 0.00006596 RMS(Int)= 0.01222406 - Iteration 39 RMS(Cart)= 0.00006573 RMS(Int)= 0.01220676 - Iteration 40 RMS(Cart)= 0.00006550 RMS(Int)= 0.01218953 - Iteration 41 RMS(Cart)= 0.00006527 RMS(Int)= 0.01217235 - Iteration 42 RMS(Cart)= 0.00006505 RMS(Int)= 0.01215524 - Iteration 43 RMS(Cart)= 0.00006482 RMS(Int)= 0.01213818 - Iteration 44 RMS(Cart)= 0.00006460 RMS(Int)= 0.01212118 - Iteration 45 RMS(Cart)= 0.00006438 RMS(Int)= 0.01210424 - Iteration 46 RMS(Cart)= 0.00006416 RMS(Int)= 0.01208736 - Iteration 47 RMS(Cart)= 0.00006394 RMS(Int)= 0.01207054 - Iteration 48 RMS(Cart)= 0.00006372 RMS(Int)= 0.01205377 - Iteration 49 RMS(Cart)= 0.00006350 RMS(Int)= 0.01203707 - Iteration 50 RMS(Cart)= 0.00006329 RMS(Int)= 0.01202042 - Iteration 51 RMS(Cart)= 0.00006307 RMS(Int)= 0.01200382 - Iteration 52 RMS(Cart)= 0.00006286 RMS(Int)= 0.01198729 - Iteration 53 RMS(Cart)= 0.00006265 RMS(Int)= 0.01197080 - Iteration 54 RMS(Cart)= 0.00006243 RMS(Int)= 0.01195438 - Iteration 55 RMS(Cart)= 0.00006222 RMS(Int)= 0.01193801 - Iteration 56 RMS(Cart)= 0.00006202 RMS(Int)= 0.01192169 - Iteration 57 RMS(Cart)= 0.00006181 RMS(Int)= 0.01190543 - Iteration 58 RMS(Cart)= 0.00006160 RMS(Int)= 0.01188923 - Iteration 59 RMS(Cart)= 0.00006140 RMS(Int)= 0.01187307 - Iteration 60 RMS(Cart)= 0.00006119 RMS(Int)= 0.01185698 - Iteration 61 RMS(Cart)= 0.00006099 RMS(Int)= 0.01184093 - Iteration 62 RMS(Cart)= 0.00006079 RMS(Int)= 0.01182494 - Iteration 63 RMS(Cart)= 0.00006059 RMS(Int)= 0.01180900 - Iteration 64 RMS(Cart)= 0.00006039 RMS(Int)= 0.01179312 - Iteration 65 RMS(Cart)= 0.00006019 RMS(Int)= 0.01177729 - Iteration 66 RMS(Cart)= 0.00005999 RMS(Int)= 0.01176151 - Iteration 67 RMS(Cart)= 0.00005979 RMS(Int)= 0.01174578 - Iteration 68 RMS(Cart)= 0.00005960 RMS(Int)= 0.01173010 - Iteration 69 RMS(Cart)= 0.00005940 RMS(Int)= 0.01171448 - Iteration 70 RMS(Cart)= 0.00005921 RMS(Int)= 0.01169890 - Iteration 71 RMS(Cart)= 0.00005902 RMS(Int)= 0.01168338 - Iteration 72 RMS(Cart)= 0.00005883 RMS(Int)= 0.01166791 - Iteration 73 RMS(Cart)= 0.00005864 RMS(Int)= 0.01165249 - Iteration 74 RMS(Cart)= 0.00005845 RMS(Int)= 0.01163711 - Iteration 75 RMS(Cart)= 0.00005826 RMS(Int)= 0.01162179 - Iteration 76 RMS(Cart)= 0.00005807 RMS(Int)= 0.01160652 - Iteration 77 RMS(Cart)= 0.00005788 RMS(Int)= 0.01159129 - Iteration 78 RMS(Cart)= 0.00005770 RMS(Int)= 0.01157612 - Iteration 79 RMS(Cart)= 0.00005751 RMS(Int)= 0.01156099 - Iteration 80 RMS(Cart)= 0.00005733 RMS(Int)= 0.01154592 - Iteration 81 RMS(Cart)= 0.00005715 RMS(Int)= 0.01153089 - Iteration 82 RMS(Cart)= 0.00005696 RMS(Int)= 0.01151591 - Iteration 83 RMS(Cart)= 0.00005678 RMS(Int)= 0.01150097 - Iteration 84 RMS(Cart)= 0.00005660 RMS(Int)= 0.01148609 - Iteration 85 RMS(Cart)= 0.00005643 RMS(Int)= 0.01147125 - Iteration 86 RMS(Cart)= 0.00005625 RMS(Int)= 0.01145646 - Iteration 87 RMS(Cart)= 0.00005607 RMS(Int)= 0.01144171 - Iteration 88 RMS(Cart)= 0.00005589 RMS(Int)= 0.01142701 - Iteration 89 RMS(Cart)= 0.00005572 RMS(Int)= 0.01141236 - Iteration 90 RMS(Cart)= 0.00005554 RMS(Int)= 0.01139775 - Iteration 91 RMS(Cart)= 0.00005537 RMS(Int)= 0.01138319 - Iteration 92 RMS(Cart)= 0.00005520 RMS(Int)= 0.01136868 - Iteration 93 RMS(Cart)= 0.00005503 RMS(Int)= 0.01135421 - Iteration 94 RMS(Cart)= 0.00005485 RMS(Int)= 0.01133979 - Iteration 95 RMS(Cart)= 0.00005468 RMS(Int)= 0.01132541 - Iteration 96 RMS(Cart)= 0.00005452 RMS(Int)= 0.01131107 - Iteration 97 RMS(Cart)= 0.00005435 RMS(Int)= 0.01129678 - Iteration 98 RMS(Cart)= 0.00005418 RMS(Int)= 0.01128254 - Iteration 99 RMS(Cart)= 0.00005401 RMS(Int)= 0.01126833 - Iteration100 RMS(Cart)= 0.00005385 RMS(Int)= 0.01125417 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 4.86D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00496839 RMS(Int)= 0.01125949 - Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.01124859 - Iteration 3 RMS(Cart)= 0.00004324 RMS(Int)= 0.01123771 - Iteration 4 RMS(Cart)= 0.00004313 RMS(Int)= 0.01122686 - Iteration 5 RMS(Cart)= 0.00004302 RMS(Int)= 0.01121604 - Iteration 6 RMS(Cart)= 0.00004292 RMS(Int)= 0.01120525 - Iteration 7 RMS(Cart)= 0.00004281 RMS(Int)= 0.01119448 - Iteration 8 RMS(Cart)= 0.00004271 RMS(Int)= 0.01118374 - Iteration 9 RMS(Cart)= 0.00004260 RMS(Int)= 0.01117303 - Iteration 10 RMS(Cart)= 0.00004250 RMS(Int)= 0.01116234 - Iteration 11 RMS(Cart)= 0.00004239 RMS(Int)= 0.01115168 - Iteration 12 RMS(Cart)= 0.00004229 RMS(Int)= 0.01114104 - Iteration 13 RMS(Cart)= 0.00004219 RMS(Int)= 0.01113043 - Iteration 14 RMS(Cart)= 0.00004208 RMS(Int)= 0.01111985 - Iteration 15 RMS(Cart)= 0.00004198 RMS(Int)= 0.01110929 - Iteration 16 RMS(Cart)= 0.00004188 RMS(Int)= 0.01109876 - Iteration 17 RMS(Cart)= 0.00004178 RMS(Int)= 0.01108825 - Iteration 18 RMS(Cart)= 0.00004168 RMS(Int)= 0.01107777 - Iteration 19 RMS(Cart)= 0.00004158 RMS(Int)= 0.01106732 - Iteration 20 RMS(Cart)= 0.00004148 RMS(Int)= 0.01105689 - Iteration 21 RMS(Cart)= 0.00004138 RMS(Int)= 0.01104648 - Iteration 22 RMS(Cart)= 0.00004128 RMS(Int)= 0.01103610 - Iteration 23 RMS(Cart)= 0.00004118 RMS(Int)= 0.01102575 - Iteration 24 RMS(Cart)= 0.00004108 RMS(Int)= 0.01101542 - Iteration 25 RMS(Cart)= 0.00004098 RMS(Int)= 0.01100511 - Iteration 26 RMS(Cart)= 0.00004088 RMS(Int)= 0.01099483 - Iteration 27 RMS(Cart)= 0.00004079 RMS(Int)= 0.01098457 - Iteration 28 RMS(Cart)= 0.00004069 RMS(Int)= 0.01097434 - Iteration 29 RMS(Cart)= 0.00004059 RMS(Int)= 0.01096413 - Iteration 30 RMS(Cart)= 0.00004050 RMS(Int)= 0.01095395 - Iteration 31 RMS(Cart)= 0.00004040 RMS(Int)= 0.01094379 - Iteration 32 RMS(Cart)= 0.00004030 RMS(Int)= 0.01093366 - Iteration 33 RMS(Cart)= 0.00004021 RMS(Int)= 0.01092355 - Iteration 34 RMS(Cart)= 0.00004011 RMS(Int)= 0.01091346 - Iteration 35 RMS(Cart)= 0.00004002 RMS(Int)= 0.01090340 - Iteration 36 RMS(Cart)= 0.00003993 RMS(Int)= 0.01089336 - Iteration 37 RMS(Cart)= 0.00003983 RMS(Int)= 0.01088334 - Iteration 38 RMS(Cart)= 0.00003974 RMS(Int)= 0.01087335 - Iteration 39 RMS(Cart)= 0.00003965 RMS(Int)= 0.01086338 - Iteration 40 RMS(Cart)= 0.00003955 RMS(Int)= 0.01085344 - Iteration 41 RMS(Cart)= 0.00003946 RMS(Int)= 0.01084352 - Iteration 42 RMS(Cart)= 0.00003937 RMS(Int)= 0.01083362 - Iteration 43 RMS(Cart)= 0.00003928 RMS(Int)= 0.01082374 - Iteration 44 RMS(Cart)= 0.00003919 RMS(Int)= 0.01081389 - Iteration 45 RMS(Cart)= 0.00003910 RMS(Int)= 0.01080406 - Iteration 46 RMS(Cart)= 0.00003901 RMS(Int)= 0.01079425 - Iteration 47 RMS(Cart)= 0.00003892 RMS(Int)= 0.01078447 - Iteration 48 RMS(Cart)= 0.00003883 RMS(Int)= 0.01077471 - Iteration 49 RMS(Cart)= 0.00003874 RMS(Int)= 0.01076497 - Iteration 50 RMS(Cart)= 0.00003865 RMS(Int)= 0.01075525 - Iteration 51 RMS(Cart)= 0.00003856 RMS(Int)= 0.01074556 - Iteration 52 RMS(Cart)= 0.00003847 RMS(Int)= 0.01073589 - Iteration 53 RMS(Cart)= 0.00003838 RMS(Int)= 0.01072624 - Iteration 54 RMS(Cart)= 0.00003829 RMS(Int)= 0.01071661 - Iteration 55 RMS(Cart)= 0.00003821 RMS(Int)= 0.01070700 - Iteration 56 RMS(Cart)= 0.00003812 RMS(Int)= 0.01069742 - Iteration 57 RMS(Cart)= 0.00003803 RMS(Int)= 0.01068786 - Iteration 58 RMS(Cart)= 0.00003795 RMS(Int)= 0.01067832 - Iteration 59 RMS(Cart)= 0.00003786 RMS(Int)= 0.01066880 - Iteration 60 RMS(Cart)= 0.00003777 RMS(Int)= 0.01065931 - Iteration 61 RMS(Cart)= 0.00003769 RMS(Int)= 0.01064983 - Iteration 62 RMS(Cart)= 0.00003760 RMS(Int)= 0.01064038 - Iteration 63 RMS(Cart)= 0.00003752 RMS(Int)= 0.01063095 - Iteration 64 RMS(Cart)= 0.00003743 RMS(Int)= 0.01062154 - Iteration 65 RMS(Cart)= 0.00003735 RMS(Int)= 0.01061215 - Iteration 66 RMS(Cart)= 0.00003727 RMS(Int)= 0.01060278 - Iteration 67 RMS(Cart)= 0.00003718 RMS(Int)= 0.01059343 - Iteration 68 RMS(Cart)= 0.00003710 RMS(Int)= 0.01058411 - Iteration 69 RMS(Cart)= 0.00003702 RMS(Int)= 0.01057480 - Iteration 70 RMS(Cart)= 0.00003693 RMS(Int)= 0.01056552 - Iteration 71 RMS(Cart)= 0.00003685 RMS(Int)= 0.01055625 - Iteration 72 RMS(Cart)= 0.00003677 RMS(Int)= 0.01054701 - Iteration 73 RMS(Cart)= 0.00003669 RMS(Int)= 0.01053779 - Iteration 74 RMS(Cart)= 0.00003660 RMS(Int)= 0.01052859 - Iteration 75 RMS(Cart)= 0.00003652 RMS(Int)= 0.01051941 - Iteration 76 RMS(Cart)= 0.00003644 RMS(Int)= 0.01051025 - Iteration 77 RMS(Cart)= 0.00003636 RMS(Int)= 0.01050111 - Iteration 78 RMS(Cart)= 0.00003628 RMS(Int)= 0.01049199 - Iteration 79 RMS(Cart)= 0.00003620 RMS(Int)= 0.01048289 - Iteration 80 RMS(Cart)= 0.00003612 RMS(Int)= 0.01047381 - Iteration 81 RMS(Cart)= 0.00003604 RMS(Int)= 0.01046475 - Iteration 82 RMS(Cart)= 0.00003596 RMS(Int)= 0.01045571 - Iteration 83 RMS(Cart)= 0.00003588 RMS(Int)= 0.01044669 - Iteration 84 RMS(Cart)= 0.00003581 RMS(Int)= 0.01043769 - Iteration 85 RMS(Cart)= 0.00003573 RMS(Int)= 0.01042871 - Iteration 86 RMS(Cart)= 0.00003565 RMS(Int)= 0.01041975 - Iteration 87 RMS(Cart)= 0.00003557 RMS(Int)= 0.01041081 - Iteration 88 RMS(Cart)= 0.00003549 RMS(Int)= 0.01040188 - Iteration 89 RMS(Cart)= 0.00003542 RMS(Int)= 0.01039298 - Iteration 90 RMS(Cart)= 0.00003534 RMS(Int)= 0.01038410 - Iteration 91 RMS(Cart)= 0.00003526 RMS(Int)= 0.01037524 - Iteration 92 RMS(Cart)= 0.00003519 RMS(Int)= 0.01036639 - Iteration 93 RMS(Cart)= 0.00003511 RMS(Int)= 0.01035757 - Iteration 94 RMS(Cart)= 0.00003504 RMS(Int)= 0.01034876 - Iteration 95 RMS(Cart)= 0.00003496 RMS(Int)= 0.01033998 - Iteration 96 RMS(Cart)= 0.00003489 RMS(Int)= 0.01033121 - Iteration 97 RMS(Cart)= 0.00003481 RMS(Int)= 0.01032246 - Iteration 98 RMS(Cart)= 0.00003474 RMS(Int)= 0.01031373 - Iteration 99 RMS(Cart)= 0.00003466 RMS(Int)= 0.01030502 - Iteration100 RMS(Cart)= 0.00003459 RMS(Int)= 0.01029632 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 3.63D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00451384 RMS(Int)= 0.00975350 - Iteration 2 RMS(Cart)= 0.00001648 RMS(Int)= 0.00974955 - Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00974560 - Iteration 4 RMS(Cart)= 0.00001644 RMS(Int)= 0.00974166 - Iteration 5 RMS(Cart)= 0.00001642 RMS(Int)= 0.00973772 - Iteration 6 RMS(Cart)= 0.00001640 RMS(Int)= 0.00973378 - Iteration 7 RMS(Cart)= 0.00001638 RMS(Int)= 0.00972985 - Iteration 8 RMS(Cart)= 0.00001636 RMS(Int)= 0.00972593 - Iteration 9 RMS(Cart)= 0.00001634 RMS(Int)= 0.00972201 - Iteration 10 RMS(Cart)= 0.00001632 RMS(Int)= 0.00971809 - Iteration 11 RMS(Cart)= 0.00001630 RMS(Int)= 0.00971418 - Iteration 12 RMS(Cart)= 0.00001628 RMS(Int)= 0.00971027 - Iteration 13 RMS(Cart)= 0.00001627 RMS(Int)= 0.00970637 - Iteration 14 RMS(Cart)= 0.00001625 RMS(Int)= 0.00970248 - Iteration 15 RMS(Cart)= 0.00001623 RMS(Int)= 0.00969858 - Iteration 16 RMS(Cart)= 0.00001621 RMS(Int)= 0.00969470 - Iteration 17 RMS(Cart)= 0.00001619 RMS(Int)= 0.00969081 - Iteration 18 RMS(Cart)= 0.00001617 RMS(Int)= 0.00968694 - Iteration 19 RMS(Cart)= 0.00001615 RMS(Int)= 0.00968306 - Iteration 20 RMS(Cart)= 0.00001613 RMS(Int)= 0.00967920 - Iteration 21 RMS(Cart)= 0.00001611 RMS(Int)= 0.00967533 - Iteration 22 RMS(Cart)= 0.00001609 RMS(Int)= 0.00967147 - Iteration 23 RMS(Cart)= 0.00001607 RMS(Int)= 0.00966762 - Iteration 24 RMS(Cart)= 0.00001605 RMS(Int)= 0.00966377 - Iteration 25 RMS(Cart)= 0.00001603 RMS(Int)= 0.00965992 - Iteration 26 RMS(Cart)= 0.00001601 RMS(Int)= 0.00965608 - Iteration 27 RMS(Cart)= 0.00001599 RMS(Int)= 0.00965225 - Iteration 28 RMS(Cart)= 0.00001597 RMS(Int)= 0.00964842 - Iteration 29 RMS(Cart)= 0.00001595 RMS(Int)= 0.00964459 - Iteration 30 RMS(Cart)= 0.00001594 RMS(Int)= 0.00964077 - Iteration 31 RMS(Cart)= 0.00001592 RMS(Int)= 0.00963695 - Iteration 32 RMS(Cart)= 0.00001590 RMS(Int)= 0.00963314 - Iteration 33 RMS(Cart)= 0.00001588 RMS(Int)= 0.00962933 - Iteration 34 RMS(Cart)= 0.00001586 RMS(Int)= 0.00962553 - Iteration 35 RMS(Cart)= 0.00001584 RMS(Int)= 0.00962173 - Iteration 36 RMS(Cart)= 0.00001582 RMS(Int)= 0.00961793 - Iteration 37 RMS(Cart)= 0.00001580 RMS(Int)= 0.00961414 - Iteration 38 RMS(Cart)= 0.00001578 RMS(Int)= 0.00961036 - Iteration 39 RMS(Cart)= 0.00001577 RMS(Int)= 0.00960657 - Iteration 40 RMS(Cart)= 0.00001575 RMS(Int)= 0.00960280 - Iteration 41 RMS(Cart)= 0.00001573 RMS(Int)= 0.00959902 - Iteration 42 RMS(Cart)= 0.00001571 RMS(Int)= 0.00959526 - Iteration 43 RMS(Cart)= 0.00001569 RMS(Int)= 0.00959149 - Iteration 44 RMS(Cart)= 0.00001567 RMS(Int)= 0.00958773 - Iteration 45 RMS(Cart)= 0.00001565 RMS(Int)= 0.00958398 - Iteration 46 RMS(Cart)= 0.00001564 RMS(Int)= 0.00958023 - Iteration 47 RMS(Cart)= 0.00001562 RMS(Int)= 0.00957648 - Iteration 48 RMS(Cart)= 0.00001560 RMS(Int)= 0.00957274 - Iteration 49 RMS(Cart)= 0.00001558 RMS(Int)= 0.00956901 - Iteration 50 RMS(Cart)= 0.00001556 RMS(Int)= 0.00956527 - Iteration 51 RMS(Cart)= 0.00001554 RMS(Int)= 0.00956155 - Iteration 52 RMS(Cart)= 0.00001553 RMS(Int)= 0.00955782 - Iteration 53 RMS(Cart)= 0.00001551 RMS(Int)= 0.00955410 - Iteration 54 RMS(Cart)= 0.00001549 RMS(Int)= 0.00955039 - Iteration 55 RMS(Cart)= 0.00001547 RMS(Int)= 0.00954668 - Iteration 56 RMS(Cart)= 0.00001545 RMS(Int)= 0.00954297 - Iteration 57 RMS(Cart)= 0.00001544 RMS(Int)= 0.00953927 - Iteration 58 RMS(Cart)= 0.00001542 RMS(Int)= 0.00953557 - Iteration 59 RMS(Cart)= 0.00001540 RMS(Int)= 0.00953188 - Iteration 60 RMS(Cart)= 0.00001538 RMS(Int)= 0.00952819 - Iteration 61 RMS(Cart)= 0.00001536 RMS(Int)= 0.00952451 - Iteration 62 RMS(Cart)= 0.00001535 RMS(Int)= 0.00952083 - Iteration 63 RMS(Cart)= 0.00001533 RMS(Int)= 0.00951715 - Iteration 64 RMS(Cart)= 0.00001531 RMS(Int)= 0.00951348 - Iteration 65 RMS(Cart)= 0.00001529 RMS(Int)= 0.00950981 - Iteration 66 RMS(Cart)= 0.00001527 RMS(Int)= 0.00950615 - Iteration 67 RMS(Cart)= 0.00001526 RMS(Int)= 0.00950249 - Iteration 68 RMS(Cart)= 0.00001524 RMS(Int)= 0.00949883 - Iteration 69 RMS(Cart)= 0.00001522 RMS(Int)= 0.00949518 - Iteration 70 RMS(Cart)= 0.00001520 RMS(Int)= 0.00949154 - Iteration 71 RMS(Cart)= 0.00001519 RMS(Int)= 0.00948790 - Iteration 72 RMS(Cart)= 0.00001517 RMS(Int)= 0.00948426 - Iteration 73 RMS(Cart)= 0.00001515 RMS(Int)= 0.00948063 - Iteration 74 RMS(Cart)= 0.00001513 RMS(Int)= 0.00947700 - Iteration 75 RMS(Cart)= 0.00001512 RMS(Int)= 0.00947337 - Iteration 76 RMS(Cart)= 0.00001510 RMS(Int)= 0.00946975 - Iteration 77 RMS(Cart)= 0.00001508 RMS(Int)= 0.00946613 - Iteration 78 RMS(Cart)= 0.00001506 RMS(Int)= 0.00946252 - Iteration 79 RMS(Cart)= 0.00001505 RMS(Int)= 0.00945891 - Iteration 80 RMS(Cart)= 0.00001503 RMS(Int)= 0.00945531 - Iteration 81 RMS(Cart)= 0.00001501 RMS(Int)= 0.00945171 - Iteration 82 RMS(Cart)= 0.00001500 RMS(Int)= 0.00944811 - Iteration 83 RMS(Cart)= 0.00001498 RMS(Int)= 0.00944452 - Iteration 84 RMS(Cart)= 0.00001496 RMS(Int)= 0.00944093 - Iteration 85 RMS(Cart)= 0.00001494 RMS(Int)= 0.00943735 - Iteration 86 RMS(Cart)= 0.00001493 RMS(Int)= 0.00943377 - Iteration 87 RMS(Cart)= 0.00001491 RMS(Int)= 0.00943019 - Iteration 88 RMS(Cart)= 0.00001489 RMS(Int)= 0.00942662 - Iteration 89 RMS(Cart)= 0.00001488 RMS(Int)= 0.00942306 - Iteration 90 RMS(Cart)= 0.00001486 RMS(Int)= 0.00941949 - Iteration 91 RMS(Cart)= 0.00001484 RMS(Int)= 0.00941593 - Iteration 92 RMS(Cart)= 0.00001482 RMS(Int)= 0.00941238 - Iteration 93 RMS(Cart)= 0.00001481 RMS(Int)= 0.00940883 - Iteration 94 RMS(Cart)= 0.00001479 RMS(Int)= 0.00940528 - Iteration 95 RMS(Cart)= 0.00001477 RMS(Int)= 0.00940174 - Iteration 96 RMS(Cart)= 0.00001476 RMS(Int)= 0.00939820 - Iteration 97 RMS(Cart)= 0.00001474 RMS(Int)= 0.00939466 - Iteration 98 RMS(Cart)= 0.00001472 RMS(Int)= 0.00939113 - Iteration 99 RMS(Cart)= 0.00001471 RMS(Int)= 0.00938761 - Iteration100 RMS(Cart)= 0.00001469 RMS(Int)= 0.00938408 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 2.47D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00408280 RMS(Int)= 0.00847014 - Iteration 2 RMS(Cart)= 0.00249688 RMS(Int)= 0.00789639 - Iteration 3 RMS(Cart)= 0.00262400 RMS(Int)= 0.00729365 - Iteration 4 RMS(Cart)= 0.00278695 RMS(Int)= 0.00665374 - Iteration 5 RMS(Cart)= 0.00300063 RMS(Int)= 0.00596513 - Iteration 6 RMS(Cart)= 0.00329062 RMS(Int)= 0.00521051 - Iteration 7 RMS(Cart)= 0.00370532 RMS(Int)= 0.00436177 - Iteration 8 RMS(Cart)= 0.00434543 RMS(Int)= 0.00336876 - Iteration 9 RMS(Cart)= 0.00544811 RMS(Int)= 0.00213457 - Iteration 10 RMS(Cart)= 0.00717349 RMS(Int)= 0.00072166 - Iteration 11 RMS(Cart)= 0.00151887 RMS(Int)= 0.00018490 - Iteration 12 RMS(Cart)= 0.00045333 RMS(Int)= 0.00015101 - Iteration 13 RMS(Cart)= 0.00000155 RMS(Int)= 0.00015090 - Iteration 14 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015090 - ITry= 5 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84203 0.00592 0.00378 -0.00466 0.00097 1.84300 - R2 1.82775 0.00407 0.00207 0.00299 0.00373 1.83149 - R3 3.83983 0.00340 -0.00629 0.01277 0.00138 3.84120 - R4 3.73448 0.00205 -0.00789 -0.00515 -0.01101 3.72348 - R5 4.52962 -0.00155 0.00733 -0.01741 -0.00323 4.52639 - R6 5.09060 0.00085 -0.01894 0.03251 0.00056 5.09115 - R7 1.86116 0.00047 0.00503 -0.00949 -0.00065 1.86051 - R8 1.83418 0.00498 0.00298 0.00034 0.00319 1.83737 - R9 3.39335 -0.00091 0.01408 -0.02493 -0.00094 3.39241 - R10 4.02295 -0.00069 -0.02288 0.03956 0.00074 4.02369 - R11 3.99135 -0.00125 0.02776 -0.05703 -0.00649 3.98486 - R12 5.03349 0.00023 -0.02492 0.03541 -0.00354 5.02995 - R13 1.83205 0.00110 0.00003 0.00010 0.00008 1.83213 - R14 1.86263 0.00039 0.00188 -0.00617 -0.00166 1.86097 - R15 7.44277 0.00132 -0.01688 0.02885 0.00054 7.44331 - R16 6.14043 -0.00040 -0.01913 0.03007 -0.00104 6.13940 - R17 1.83728 -0.00081 -0.00036 -0.00096 -0.00093 1.83635 - R18 1.83526 0.00032 0.00014 0.00065 0.00051 1.83577 - R19 3.92243 -0.00047 0.00495 -0.01099 -0.00164 3.92079 - R20 3.72244 0.00003 0.00171 -0.00337 -0.00029 3.72215 - R21 4.83963 0.00002 0.00396 -0.00736 -0.00045 4.83919 - R22 1.84794 0.00058 0.00019 -0.00007 0.00015 1.84809 - R23 1.83093 0.00083 0.00043 -0.00000 0.00043 1.83136 - R24 4.61365 -0.00035 -0.00190 -0.00503 -0.00508 4.60857 - R25 1.84739 0.00052 0.00050 -0.00088 -0.00004 1.84735 - R26 1.87000 0.00021 0.00069 -0.00277 -0.00090 1.86909 - R27 4.03024 0.00073 -0.00040 0.00931 0.00518 4.03542 - R28 1.83092 0.00210 0.00195 -0.00125 0.00123 1.83216 - R29 1.83381 0.00211 0.00121 -0.00144 0.00038 1.83419 - R30 3.49137 0.00139 -0.00090 0.01781 0.00980 3.50117 - R31 4.80045 -0.00189 -0.00108 0.00192 0.00005 4.80050 - R32 1.87284 -0.00186 -0.00297 0.00236 -0.00155 1.87129 - R33 1.82669 0.00388 0.00211 -0.00028 0.00194 1.82863 - R34 1.85232 0.00321 0.00059 0.00213 0.00186 1.85418 - R35 1.82310 0.00456 0.00123 0.00382 0.00352 1.82662 - R36 6.67344 -0.00369 -0.01948 0.02841 -0.00243 6.67101 - R37 5.73222 0.00413 -0.00745 0.01690 0.00268 5.73490 - R38 1.84236 0.00359 0.00154 -0.00109 0.00089 1.84325 - R39 1.85178 0.00087 0.00041 -0.00064 0.00003 1.85180 - R40 1.85580 -0.00114 -0.00058 0.00071 -0.00016 1.85564 - R41 1.82456 0.00442 0.00259 0.00071 0.00301 1.82757 - R42 1.85596 -0.00210 -0.00081 -0.00302 -0.00262 1.85334 - R43 1.84169 -0.00442 -0.00239 -0.00197 -0.00357 1.83812 - A1 1.84152 0.00064 0.00284 -0.01159 -0.00388 1.83764 - A2 2.20864 0.00517 0.01640 -0.02329 0.00266 2.21130 - A3 1.80059 -0.00471 0.00551 -0.00511 0.00310 1.80369 - A4 3.05286 0.00598 0.00305 0.00260 0.00494 3.05780 - A5 2.81785 -0.00071 -0.00066 -0.00922 -0.00618 2.81167 - A6 2.35713 0.00076 0.00600 0.00037 0.00616 2.36329 - A7 1.36957 -0.00064 -0.00318 0.00626 0.00022 1.36980 - A8 3.13926 -0.00149 -0.00031 -0.00645 -0.00436 3.13491 - A9 1.76969 -0.00085 0.00288 -0.01271 -0.00458 1.76511 - A10 1.77229 -0.00010 0.01068 -0.01652 0.00094 1.77323 - A11 2.27839 -0.00340 -0.00061 -0.00870 -0.00526 2.27313 - A12 3.13517 0.00065 -0.01581 0.03609 0.00598 3.14115 - A13 2.34469 0.00007 0.00088 -0.00153 -0.00070 2.34399 - A14 0.79892 -0.00028 0.00451 -0.00979 -0.00117 0.79775 - A15 1.84268 0.00050 0.00614 -0.00935 0.00065 1.84333 - A16 1.44900 0.00029 -0.00425 0.00604 -0.00061 1.44838 - A17 2.99139 -0.00079 -0.00186 0.00297 -0.00013 2.99126 - A18 1.59335 -0.00045 0.00720 -0.01418 -0.00132 1.59204 - A19 1.05099 -0.00079 0.00361 -0.01483 -0.00540 1.04559 - A20 1.84023 -0.00026 0.00023 -0.00286 -0.00150 1.83873 - A21 2.08682 -0.00014 -0.00011 -0.00247 -0.00158 2.08525 - A22 2.05263 0.00018 -0.00000 0.00058 0.00033 2.05297 - A23 2.05555 0.00011 0.00032 0.00179 0.00139 2.05694 - A24 1.36870 0.00046 -0.00262 0.00890 0.00275 1.37145 - A25 1.84347 0.00015 0.00006 0.00113 0.00073 1.84420 - A26 1.38865 -0.00068 0.02081 -0.03937 -0.00318 1.38547 - A27 1.76391 0.00059 -0.01346 0.02460 0.00115 1.76506 - A28 2.95231 -0.00027 -0.00588 0.00796 -0.00088 2.95143 - A29 1.94040 0.00058 -0.00456 0.01086 0.00208 1.94248 - A30 2.53361 -0.00003 0.00696 -0.01426 -0.00177 2.53184 - A31 1.77751 -0.00058 -0.00176 -0.00004 -0.00174 1.77577 - A32 2.52320 0.00004 0.00230 -0.00455 -0.00047 2.52273 - A33 0.83813 -0.00041 0.00519 -0.01171 -0.00187 0.83626 - A34 2.25170 0.00036 -0.00181 0.00317 0.00008 2.25178 - A35 2.19634 0.00058 -0.00037 0.00506 0.00268 2.19902 - A36 1.28877 0.00154 -0.00173 0.00605 0.00179 1.29056 - A37 1.93670 0.00040 -0.00017 0.00092 0.00043 1.93712 - A38 1.90843 0.00082 0.00147 0.00095 0.00207 1.91050 - A39 1.53969 0.00155 -0.00234 0.00853 0.00257 1.54226 - A40 0.88886 -0.00073 0.00694 -0.01497 -0.00198 0.88688 - A41 1.52215 -0.00044 -0.00762 0.01734 0.00280 1.52495 - A42 2.55738 0.00516 0.00730 -0.00174 0.00637 2.56375 - A43 1.85037 -0.00060 -0.00158 0.00288 0.00011 1.85048 - A44 2.00219 0.00314 0.00368 0.00169 0.00483 2.00703 - A45 2.26471 0.00061 -0.00581 0.00896 -0.00044 2.26427 - A46 1.84272 -0.00114 -0.00045 0.00162 0.00052 1.84325 - A47 2.06027 0.00138 -0.00082 0.00356 0.00196 2.06224 - A48 1.83328 0.00052 0.00027 -0.00171 -0.00077 1.83251 - A49 2.05491 0.00098 -0.00641 0.01042 -0.00018 2.05473 - A50 1.80342 -0.00025 -0.00800 0.01386 0.00034 1.80376 - A51 2.38793 -0.00129 0.00644 -0.00873 0.00124 2.38917 - A52 2.62126 -0.00016 0.00758 -0.01373 -0.00069 2.62056 - A53 2.68572 0.00008 -0.00091 -0.00308 -0.00273 2.68299 - A54 1.83841 -0.00455 -0.00403 0.00367 -0.00184 1.83657 - A55 1.66808 0.01211 -0.00059 0.00606 0.00306 1.67113 - A56 2.63073 -0.00535 0.00843 -0.01001 0.00244 2.63317 - A57 1.84473 -0.00000 0.00126 -0.00529 -0.00192 1.84282 - A58 3.09167 -0.00032 -0.00120 0.00298 0.00070 3.09237 - A59 2.81596 -0.00157 -0.00245 0.00072 -0.00191 2.81405 - A60 1.86363 -0.00115 -0.00210 -0.00107 -0.00275 1.86089 - A61 1.55689 -0.00051 0.00211 -0.00901 -0.00332 1.55357 - A62 2.55218 0.00057 0.00397 -0.00370 0.00175 2.55394 - A63 1.70797 -0.00033 0.00119 -0.00717 -0.00313 1.70484 - A64 2.53829 0.00053 0.00049 0.00209 0.00174 2.54004 - A65 1.01397 0.00106 0.00287 0.00313 0.00475 1.01872 - A66 3.54198 -0.00096 0.01355 -0.02923 -0.00364 3.53834 - A67 3.17180 -0.00109 -0.00608 0.01084 -0.00008 3.17173 - A68 2.04606 0.00128 0.01365 -0.02846 -0.00323 2.04283 - A69 3.11084 0.00104 0.00535 -0.01571 -0.00488 3.10596 - D1 -3.05909 -0.00267 -0.01229 -0.00085 -0.01267 -3.07176 - D2 -0.96475 -0.00500 0.01251 -0.03748 -0.01013 -0.97488 - D3 0.96241 0.00322 -0.00139 0.01103 0.00524 0.96765 - D4 2.13986 0.00474 0.03066 -0.01304 0.02259 2.16245 - D5 -1.38319 -0.00045 -0.02697 0.04904 0.00246 -1.38073 - D6 -0.20575 0.00107 0.00509 0.02497 0.01982 -0.18593 - D7 0.81558 0.00144 -0.01166 0.04326 0.01456 0.83014 - D8 -2.12530 0.00120 0.00086 -0.00416 -0.00133 -2.12663 - D9 2.92768 0.00132 0.01149 0.00473 0.01402 2.94170 - D10 -0.01321 0.00108 0.02401 -0.04270 -0.00187 -0.01507 - D11 2.60747 -0.00064 0.00828 -0.03077 -0.01019 2.59729 - D12 1.98726 -0.00079 -0.00033 -0.01397 -0.00870 1.97856 - D13 -2.26093 -0.00080 -0.00147 -0.00934 -0.00706 -2.26799 - D14 -0.03477 -0.00489 -0.00332 -0.01944 -0.01506 -0.04983 - D15 -0.52398 0.00129 0.02155 0.01507 0.03060 -0.49338 - D16 -0.55868 0.00126 0.00865 0.03712 0.03099 -0.52770 - D17 0.42927 0.00279 0.01086 -0.00360 0.00879 0.43807 - D18 -3.13591 -0.00058 0.02350 -0.03763 0.00089 -3.13502 - D19 0.00560 -0.00063 0.02345 -0.03780 0.00074 0.00633 - D20 -1.73882 0.00040 0.00661 -0.00897 0.00131 -1.73751 - D21 0.14858 0.00086 0.00842 0.01082 0.01488 0.16346 - D22 -1.77351 0.00039 -0.00628 0.01311 0.00173 -1.77178 - D23 0.11389 0.00085 -0.00447 0.03291 0.01530 0.12919 - D24 2.46361 -0.00089 -0.01993 0.04157 0.00496 2.46857 - D25 -1.93217 -0.00043 -0.01812 0.06137 0.01853 -1.91364 - D26 -1.51230 0.00096 0.03007 -0.02141 0.01710 -1.49519 - D27 0.98628 0.00001 0.03294 0.05858 0.06802 1.05430 - D28 3.03824 -0.00338 -0.03020 0.00229 -0.02906 3.00917 - D29 -1.27527 0.00006 0.02350 -0.02626 0.00787 -1.26739 - D30 1.67397 -0.00024 0.01886 -0.02018 0.00679 1.68076 - D31 3.11457 0.00020 0.00736 -0.01268 -0.00016 3.11441 - D32 -0.21938 -0.00010 0.00272 -0.00661 -0.00125 -0.22063 - D33 1.52524 -0.00037 0.01714 -0.02066 0.00481 1.53005 - D34 -1.95855 -0.00059 0.01917 -0.03653 -0.00265 -1.96120 - D35 -1.62487 0.00049 -0.00350 0.02717 0.01274 -1.61213 - D36 1.17452 0.00027 -0.00147 0.01130 0.00528 1.17980 - D37 3.02741 -0.00015 -0.00177 0.00156 -0.00079 3.02662 - D38 -0.12034 -0.00021 0.00185 -0.00736 -0.00266 -0.12300 - D39 2.07056 0.00276 0.00657 -0.00414 0.00404 2.07460 - D40 -1.03019 0.00294 -0.01716 0.05596 0.01644 -1.01375 - D41 -1.82242 0.00129 -0.00853 0.03640 0.01327 -1.80915 - D42 0.54507 0.00066 -0.01480 0.04787 0.01388 0.55896 - D43 2.52235 0.00054 -0.01296 0.04210 0.01230 2.53465 - D44 -0.77167 0.00142 -0.02656 0.06856 0.01465 -0.75701 - D45 1.27953 0.00112 0.01447 -0.02200 0.00124 1.28077 - D46 -2.63616 0.00049 0.00820 -0.01053 0.00186 -2.63430 - D47 -0.65888 0.00036 0.01004 -0.01630 0.00027 -0.65861 - D48 2.33029 0.00125 -0.00356 0.01017 0.00263 2.33291 - D49 0.68171 0.00104 -0.01867 0.05976 0.01710 0.69880 - D50 1.93416 0.00033 -0.00437 0.01460 0.00440 1.93856 - D51 -2.07764 -0.00012 -0.00373 0.00915 0.00175 -2.07589 - D52 -0.07849 -0.00011 -0.00298 0.00931 0.00263 -0.07586 - D53 -2.03471 -0.00005 0.00037 -0.00491 -0.00259 -2.03731 - D54 -2.27346 -0.00011 -0.00689 0.00938 -0.00123 -2.27468 - D55 0.01548 0.00003 -0.00101 -0.00338 -0.00303 0.01245 - D56 -0.22326 -0.00003 -0.00827 0.01091 -0.00166 -0.22492 - D57 -2.05141 0.00014 0.00580 -0.00113 0.00529 -2.04612 - D58 2.58520 0.00061 -0.02705 0.07187 0.01591 2.60111 - D59 0.60004 0.00034 -0.01190 0.02679 0.00405 0.60409 - D60 2.45962 0.00070 -0.00824 0.02522 0.00684 2.46646 - D61 2.21063 -0.00031 0.02355 -0.05113 -0.00720 2.20344 - D62 -2.21297 0.00005 0.02722 -0.05269 -0.00441 -2.21738 - D63 3.02982 -0.00003 0.00978 -0.01965 -0.00204 3.02778 - D64 0.08535 0.00007 0.00659 -0.00666 0.00258 0.08793 - D65 -0.87777 0.00003 -0.00790 0.00899 -0.00267 -0.88043 - D66 -2.85430 0.00008 -0.00772 0.01260 -0.00024 -2.85454 - D67 1.93840 -0.00006 -0.00643 -0.00463 -0.00932 1.92908 - D68 -0.03813 -0.00001 -0.00625 -0.00101 -0.00689 -0.04503 - D69 -1.07062 0.00009 -0.00078 0.01698 0.00944 -1.06118 - D70 -0.75985 0.00010 -0.00096 0.01743 0.00952 -0.75032 - D71 1.91550 0.00028 -0.00414 0.02562 0.01119 1.92668 - D72 0.00328 -0.00002 0.00529 0.00515 0.00838 0.01166 - D73 0.31406 -0.00001 0.00510 0.00561 0.00846 0.32252 - D74 2.98940 0.00017 0.00193 0.01379 0.01012 2.99953 - D75 0.60136 0.00082 0.01147 -0.02674 -0.00455 0.59681 - D76 -0.20109 -0.00047 0.00544 -0.01678 -0.00460 -0.20569 - D77 -1.46903 -0.00002 0.01074 -0.03007 -0.00733 -1.47635 - D78 2.31232 0.00429 0.01025 -0.01535 0.00093 2.31325 - D79 -0.53716 0.00054 -0.03078 0.04718 -0.00239 -0.53956 - D80 -1.52333 -0.00018 -0.01444 0.01710 -0.00426 -1.52759 - D81 -2.49748 -0.00115 -0.03000 0.04176 -0.00489 -2.50237 - D82 1.65536 0.00146 0.02572 -0.00474 0.02300 1.67835 - D83 0.39194 -0.00051 0.00989 -0.02481 -0.00500 0.38694 - D84 -2.89980 0.00172 0.01294 -0.02488 -0.00200 -2.90180 - D85 -0.08856 -0.00226 -0.00209 -0.04514 -0.02917 -0.11773 - D86 2.73488 -0.00156 -0.00492 -0.05191 -0.03605 2.69883 - D87 0.04575 0.00185 -0.00611 0.05300 0.02573 0.07148 - D88 -3.06139 -0.00069 -0.00350 0.01054 0.00288 -3.05852 - D89 -1.77846 0.00064 -0.03598 0.06953 0.00568 -1.77278 - D90 2.44403 -0.00020 -0.00047 0.00331 0.00149 2.44552 - D91 3.06428 0.00049 0.00023 0.00544 0.00353 3.06781 - D92 2.16177 -0.00008 -0.00858 0.02094 0.00398 2.16574 - Item Value Threshold Converged? - Maximum Force 0.012110 0.000450 NO - RMS Force 0.001994 0.000300 NO - Maximum Displacement 0.164552 0.001800 NO - RMS Displacement 0.040926 0.001200 NO - Predicted change in Energy=-8.379962D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:11:41 2024, MaxMem= 13421772800 cpu: 22.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.398706 3.625308 -0.964643 - 2 1 0 -0.464851 3.691671 -1.237900 - 3 1 0 -1.647628 2.702857 -1.127233 - 4 8 0 -1.639363 0.308467 -1.063212 - 5 1 0 -0.685501 0.511982 -0.928888 - 6 1 0 -1.629547 -0.663409 -1.036506 - 7 8 0 1.120751 0.173951 -0.773952 - 8 1 0 1.553709 0.468638 0.041940 - 9 1 0 0.975243 -0.793596 -0.662269 - 10 8 0 1.080093 -3.907392 1.942178 - 11 1 0 1.709901 -3.531857 2.579846 - 12 1 0 0.479094 -4.459588 2.469043 - 13 8 0 -2.541960 -2.606848 -1.219728 - 14 1 0 -1.608310 -2.771231 -0.979522 - 15 1 0 -3.067239 -2.964000 -0.487809 - 16 8 0 0.222775 -2.488942 -0.469798 - 17 1 0 0.247857 -2.683882 0.487816 - 18 1 0 0.785664 -3.214256 -0.837708 - 19 8 0 1.419287 3.981761 -1.736159 - 20 1 0 2.010052 3.439478 -1.191249 - 21 1 0 1.559672 3.693259 -2.652208 - 22 8 0 -3.192116 0.933947 1.162372 - 23 1 0 -2.660893 0.698353 0.360570 - 24 1 0 -4.116981 0.907426 0.878998 - 25 8 0 -0.707832 6.635095 1.280656 - 26 1 0 -0.114941 6.687565 0.500616 - 27 1 0 -0.650926 7.505557 1.697056 - 28 8 0 -2.640729 3.708346 1.680634 - 29 1 0 -2.151841 3.995097 0.886795 - 30 1 0 -2.842446 2.761219 1.530540 - 31 8 0 1.097531 6.671389 -0.903389 - 32 1 0 1.239369 5.740912 -1.183289 - 33 1 0 1.968733 6.999647 -0.641562 - 34 8 0 1.762955 -4.745914 -0.682214 - 35 1 0 1.812293 -4.704214 0.296401 - 36 1 0 2.679373 -4.788818 -1.005423 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.975274 0.000000 - 3 H 0.969182 1.545627 0.000000 - 4 O 3.327021 3.585535 2.395260 0.000000 - 5 H 3.194173 3.202280 2.401034 0.984537 0.000000 - 6 H 4.295526 4.512626 3.367537 0.972293 1.511406 - 7 O 4.277370 3.886352 3.766178 2.778488 1.844131 - 8 H 4.437852 4.012544 4.075200 3.382710 2.440993 - 9 H 5.025314 4.745823 4.395547 2.865565 2.129247 - 10 O 8.446042 8.381259 7.781846 5.848186 5.557985 - 11 H 8.570406 8.454826 7.992940 6.263987 5.865304 - 12 H 8.982309 9.004192 8.291970 6.300717 6.133410 - 13 O 6.341283 6.632198 5.385291 3.055854 3.641171 - 14 H 6.399990 6.568360 5.476222 3.080991 3.410810 - 15 H 6.813982 7.185611 5.876855 3.616484 4.236705 - 16 O 6.344929 6.266002 5.557464 3.412506 3.168797 - 17 H 6.680321 6.643321 5.934492 3.862828 3.618252 - 18 H 7.181032 7.029634 6.404448 4.282661 4.007179 - 19 O 2.943362 1.970378 3.378218 4.827141 4.137776 - 20 H 3.421333 2.488156 3.731667 4.810182 3.988117 - 21 H 3.406537 2.469608 3.686898 4.920930 4.258070 - 22 O 3.870909 4.561175 3.279752 2.784868 3.291585 - 23 H 3.452010 4.041987 2.694123 1.795186 2.366349 - 24 H 4.263204 5.056810 3.653250 3.204609 3.898702 - 25 O 3.818049 3.881483 4.705703 6.810851 6.509616 - 26 H 3.629388 3.481416 4.569127 6.742575 6.364500 - 27 H 4.764468 4.816048 5.660031 7.771370 7.470400 - 28 O 2.923527 3.640407 3.143466 4.482255 4.566100 - 29 H 2.032677 2.729895 2.445490 4.201952 4.192725 - 30 H 3.009481 3.766027 2.914576 3.767088 3.969920 - 31 O 3.938726 3.381073 4.830658 6.928413 6.412344 - 32 H 3.388662 2.665847 4.191381 6.149226 5.577774 - 33 H 4.778095 4.149778 5.637052 7.613674 7.015506 - 34 O 8.952833 8.744411 8.204529 6.104727 5.805278 - 35 H 9.015636 8.833478 8.298342 6.236140 5.911768 - 36 H 9.350396 9.047589 8.652339 6.681103 6.279069 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.886909 0.000000 - 8 H 3.546504 0.969521 0.000000 - 9 H 2.634755 0.984781 1.556845 0.000000 - 10 O 5.170892 4.902691 4.794253 4.060771 0.000000 - 11 H 5.697184 5.032700 4.740182 4.306867 0.971754 - 12 H 5.580879 5.691961 5.597593 4.846728 0.971446 - 13 O 2.154768 4.620283 5.274934 3.996169 4.980796 - 14 H 2.108699 4.020464 4.640959 3.269012 4.129734 - 15 H 2.767805 5.240981 5.780727 4.591596 4.898488 - 16 O 2.661733 2.826636 3.283374 1.864793 2.926538 - 17 H 3.151272 3.243641 3.441284 2.329155 2.074792 - 18 H 3.518463 3.405333 3.863597 2.434402 2.880085 - 19 O 5.600224 3.938830 3.939763 4.914718 8.711139 - 20 H 5.486740 3.410082 3.248830 4.389711 8.041125 - 21 H 5.635793 4.013231 4.201981 4.943003 8.894283 - 22 O 3.135001 4.788294 4.898442 4.866271 6.503724 - 23 H 2.206784 3.982834 4.232867 4.061232 6.140794 - 24 H 3.510556 5.541125 5.748907 5.585672 7.163965 - 25 O 7.712779 7.022216 6.683875 7.860862 10.713465 - 26 H 7.661175 6.751194 6.455217 7.649090 10.759151 - 27 H 8.669606 7.937075 7.557649 8.779908 11.546078 - 28 O 5.245721 5.715389 5.547462 6.231528 8.480117 - 29 H 5.066907 5.298026 5.184668 5.925355 8.602822 - 30 H 4.448475 5.264178 5.176682 5.658611 7.747653 - 31 O 7.826490 6.498768 6.290935 7.469879 10.954824 - 32 H 7.019085 5.583250 5.421888 6.560565 10.143159 - 33 H 8.475024 6.879442 6.579779 7.856341 11.244060 - 34 O 5.319909 4.962450 5.268751 4.030100 2.838459 - 35 H 5.472751 5.041863 5.185558 4.112497 1.969676 - 36 H 5.965463 5.206915 5.477676 4.357018 3.467413 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.545267 0.000000 - 13 O 5.776740 5.115314 0.000000 - 14 H 4.925259 4.370401 0.977968 0.000000 - 15 H 5.705615 4.853477 0.969114 1.551585 0.000000 - 16 O 3.549584 3.547666 2.867064 1.921556 3.324184 - 17 H 2.689466 2.670555 3.271807 2.367714 3.467013 - 18 H 3.554541 3.546750 3.404110 2.438749 3.876845 - 19 O 8.669880 9.477556 7.705060 7.439203 8.362469 - 20 H 7.931631 8.839503 7.568335 7.190986 8.202332 - 21 H 8.921842 9.688332 7.652891 7.390779 8.391187 - 22 O 6.781033 6.653976 4.316750 4.563386 4.234700 - 23 H 6.474852 6.396056 3.665494 3.865462 3.781230 - 24 H 7.520151 7.242720 4.385826 4.824940 4.237695 - 25 O 10.530919 11.221099 9.748306 9.715876 10.041758 - 26 H 10.587249 11.335193 9.758900 9.689674 10.141290 - 27 H 11.321542 12.043156 10.693193 10.662693 10.964663 - 28 O 8.494534 8.778954 6.950075 7.080060 7.028817 - 29 H 8.627543 8.994833 6.940844 7.040011 7.152378 - 30 H 7.837583 8.003341 6.039074 6.199315 6.074734 - 31 O 10.798803 11.647077 9.971542 9.822955 10.505177 - 32 H 10.018325 10.861296 9.164327 8.978161 9.736840 - 33 H 11.016217 11.966995 10.628518 10.410548 11.165076 - 34 O 3.481061 3.414776 4.837025 3.918315 5.152066 - 35 H 2.568857 2.560787 5.065284 4.130972 5.239577 - 36 H 3.920967 4.125715 5.662970 4.738729 6.051565 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977576 0.000000 - 18 H 0.989081 1.525629 0.000000 - 19 O 6.701143 7.123841 7.279516 0.000000 - 20 H 6.233861 6.589395 6.774680 0.969536 0.000000 - 21 H 6.691025 7.228314 7.183680 0.970612 1.549725 - 22 O 5.103100 5.037571 6.085280 6.241449 6.235364 - 23 H 4.377660 4.462795 5.350060 5.641357 5.633794 - 24 H 5.673451 5.665892 6.631084 6.851339 6.945340 - 25 O 9.336926 9.401344 10.184680 4.545986 4.869208 - 26 H 9.233853 9.378476 10.032361 3.831239 4.234156 - 27 H 10.263948 10.300230 11.108699 5.337592 5.652974 - 28 O 7.157542 7.115288 8.124324 5.313470 5.472639 - 29 H 7.037180 7.108198 7.973556 4.430916 4.684904 - 30 H 6.400088 6.347155 7.380927 5.506670 5.604901 - 31 O 9.212213 9.496235 9.890781 2.833925 3.370580 - 32 H 8.323042 8.645972 8.973311 1.852741 2.427059 - 33 H 9.649415 9.899881 10.284062 3.256942 3.602592 - 34 O 2.740656 2.813621 1.823527 8.797796 8.204926 - 35 H 2.832147 2.562389 2.135450 8.929273 8.280817 - 36 H 3.407520 3.545812 2.468503 8.890717 8.257565 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.689118 0.000000 - 23 H 5.988277 0.990246 0.000000 - 24 H 7.242559 0.967668 1.559702 0.000000 - 25 O 5.409565 6.220028 6.317112 6.677561 0.000000 - 26 H 4.659453 6.558281 6.509389 7.040561 0.981191 - 27 H 6.191645 7.066087 7.222478 7.497872 0.966608 - 28 O 6.034660 2.875746 3.286797 3.266052 3.530146 - 29 H 5.137214 3.244804 3.377064 3.659993 3.034778 - 30 H 6.143511 1.896507 2.378488 2.342113 4.430117 - 31 O 3.484423 7.455647 7.169414 7.974416 2.833850 - 32 H 2.540315 6.946012 6.559188 7.503739 3.265299 - 33 H 3.891302 8.165859 7.883147 8.744322 3.315391 - 34 O 8.668439 7.759899 7.092099 8.304895 11.810377 - 35 H 8.903688 7.588337 7.014360 8.184510 11.657604 - 36 H 8.712707 8.480787 7.777752 9.065796 12.132811 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.545270 0.000000 - 28 O 4.080171 4.287003 0.000000 - 29 H 3.398159 3.902896 0.975407 0.000000 - 30 H 4.890422 5.228693 0.979933 1.553640 0.000000 - 31 O 1.855150 3.242723 5.425070 4.574463 6.061094 - 32 H 2.359204 3.870862 5.233406 4.339749 5.736258 - 33 H 2.396594 3.547914 6.121470 5.323751 6.769767 - 34 O 11.646889 12.711659 9.820896 9.705291 9.080916 - 35 H 11.555456 12.534264 9.618559 9.578148 8.883827 - 36 H 11.907297 13.020980 10.378833 10.201875 9.691473 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981962 0.000000 - 33 H 0.967109 1.552371 0.000000 - 34 O 11.438816 10.511838 11.747434 0.000000 - 35 H 11.461009 10.564960 11.742428 0.980745 0.000000 - 36 H 11.569312 10.629227 11.815469 0.972690 1.566439 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.34D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.716722 -0.484261 1.035013 - 2 1 0 2.713534 0.489792 0.986346 - 3 1 0 1.816289 -0.730052 1.296012 - 4 8 0 -0.572137 -0.910806 1.300594 - 5 1 0 -0.441626 -0.041891 0.856448 - 6 1 0 -1.542082 -0.978323 1.299663 - 7 8 0 -0.915456 1.585469 0.129808 - 8 1 0 -0.657361 1.746601 -0.790732 - 9 1 0 -1.869698 1.344063 0.099194 - 10 8 0 -4.992446 0.371337 -2.307488 - 11 1 0 -4.667894 0.782006 -3.126221 - 12 1 0 -5.499766 -0.406229 -2.593363 - 13 8 0 -3.410491 -1.913920 1.825713 - 14 1 0 -3.645708 -1.124495 1.298547 - 15 1 0 -3.729813 -2.673702 1.315865 - 16 8 0 -3.504213 0.453388 0.211055 - 17 1 0 -3.704139 0.149520 -0.696331 - 18 1 0 -4.268490 1.053550 0.395356 - 19 8 0 2.862652 2.448574 0.833606 - 20 1 0 2.275301 2.788631 0.141233 - 21 1 0 2.567882 2.860887 1.661372 - 22 8 0 0.160134 -3.059427 -0.312693 - 23 1 0 -0.111779 -2.312622 0.278011 - 24 1 0 0.204495 -3.839787 0.257790 - 25 8 0 5.657276 -0.358615 -1.397034 - 26 1 0 5.667873 0.459319 -0.855180 - 27 1 0 6.519376 -0.380561 -1.833650 - 28 8 0 2.883073 -2.515637 -1.060900 - 29 1 0 3.135175 -1.774773 -0.478676 - 30 1 0 1.954427 -2.722775 -0.826422 - 31 8 0 5.565688 2.060704 0.075790 - 32 1 0 4.628240 2.220962 0.320244 - 33 1 0 5.826332 2.818681 -0.465353 - 34 8 0 -5.870049 1.816175 -0.027333 - 35 1 0 -5.835919 1.544836 -0.969177 - 36 1 0 -5.980687 2.782525 -0.020020 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5266260 0.1495898 0.1338553 - Leave Link 202 at Mon Mar 18 18:11:41 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.8070101279 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3403 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.67D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 184 - GePol: Fraction of low-weight points (<1% of avg) = 5.41% - GePol: Cavity surface area = 421.399 Ang**2 - GePol: Cavity volume = 370.261 Ang**3 - Leave Link 301 at Mon Mar 18 18:11:41 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.35D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:11:42 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:11:42 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999968 0.007799 -0.000480 0.001463 Ang= 0.91 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.441012876173 - Leave Link 401 at Mon Mar 18 18:11:43 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34741227. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2010. - Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2676 1524. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1000. - Iteration 1 A^-1*A deviation from orthogonality is 9.87D-15 for 2404 2344. - E= -917.241397915900 - DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.241397915900 IErMin= 1 ErrMin= 1.45D-03 - ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-04 BMatP= 8.66D-04 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.74D-04 MaxDP=5.55D-03 OVMax= 6.44D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.74D-04 CP: 1.00D+00 - E= -917.242789019146 Delta-E= -0.001391103247 Rises=F Damp=F - DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.242789019146 IErMin= 2 ErrMin= 2.52D-04 - ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 8.66D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 - Coeff-Com: -0.268D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.267D-01 0.103D+01 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.41D-05 MaxDP=1.26D-03 DE=-1.39D-03 OVMax= 1.44D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.15D-05 CP: 1.00D+00 1.07D+00 - E= -917.242779736701 Delta-E= 0.000009282446 Rises=F Damp=F - DIIS: error= 3.26D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.242789019146 IErMin= 2 ErrMin= 2.52D-04 - ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 2.42D-05 - IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 - Coeff-Com: -0.427D-01 0.631D+00 0.411D+00 - Coeff-En: 0.000D+00 0.583D+00 0.417D+00 - Coeff: -0.152D-01 0.600D+00 0.415D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=9.36D-04 DE= 9.28D-06 OVMax= 8.76D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.01D-05 CP: 1.00D+00 1.08D+00 5.98D-01 - E= -917.242815759009 Delta-E= -0.000036022308 Rises=F Damp=F - DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.242815759009 IErMin= 4 ErrMin= 2.31D-05 - ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 2.42D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.983D-01 0.131D+00 0.782D+00 - Coeff: -0.110D-01 0.983D-01 0.131D+00 0.782D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.38D-06 MaxDP=8.91D-05 DE=-3.60D-05 OVMax= 9.29D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.57D-06 CP: 1.00D+00 1.09D+00 6.49D-01 9.99D-01 - E= -917.242816128360 Delta-E= -0.000000369352 Rises=F Damp=F - DIIS: error= 6.67D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.242816128360 IErMin= 5 ErrMin= 6.67D-06 - ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 5.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.267D-02 0.120D-01 0.363D-01 0.342D+00 0.612D+00 - Coeff: -0.267D-02 0.120D-01 0.363D-01 0.342D+00 0.612D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=6.63D-07 MaxDP=3.38D-05 DE=-3.69D-07 OVMax= 3.30D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.28D-07 CP: 1.00D+00 1.09D+00 6.53D-01 1.02D+00 8.13D-01 - E= -917.242816149978 Delta-E= -0.000000021617 Rises=F Damp=F - DIIS: error= 3.31D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.242816149978 IErMin= 6 ErrMin= 3.31D-06 - ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.91D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.472D-03-0.103D-01-0.275D-02 0.519D-01 0.361D+00 0.600D+00 - Coeff: 0.472D-03-0.103D-01-0.275D-02 0.519D-01 0.361D+00 0.600D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.47D-07 MaxDP=1.03D-05 DE=-2.16D-08 OVMax= 1.07D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.79D-08 CP: 1.00D+00 1.09D+00 6.55D-01 1.03D+00 8.65D-01 - CP: 6.35D-01 - E= -917.242816157438 Delta-E= -0.000000007460 Rises=F Damp=F - DIIS: error= 3.25D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.242816157438 IErMin= 7 ErrMin= 3.25D-07 - ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 1.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D-03-0.421D-02-0.145D-02 0.165D-01 0.133D+00 0.231D+00 - Coeff-Com: 0.625D+00 - Coeff: 0.214D-03-0.421D-02-0.145D-02 0.165D-01 0.133D+00 0.231D+00 - Coeff: 0.625D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.65D-08 MaxDP=1.37D-06 DE=-7.46D-09 OVMax= 1.58D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.48D-08 CP: 1.00D+00 1.09D+00 6.55D-01 1.03D+00 8.68D-01 - CP: 6.44D-01 9.30D-01 - E= -917.242816157466 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.242816157466 IErMin= 8 ErrMin= 1.92D-07 - ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 5.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.417D-04-0.688D-03-0.342D-03 0.763D-03 0.155D-01 0.322D-01 - Coeff-Com: 0.376D+00 0.576D+00 - Coeff: 0.417D-04-0.688D-03-0.342D-03 0.763D-03 0.155D-01 0.322D-01 - Coeff: 0.376D+00 0.576D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.12D-08 MaxDP=4.96D-07 DE=-2.80D-11 OVMax= 6.16D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.76D-09 CP: 1.00D+00 1.09D+00 6.55D-01 1.03D+00 8.69D-01 - CP: 6.46D-01 9.80D-01 6.98D-01 - E= -917.242816157484 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 1.62D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.242816157484 IErMin= 9 ErrMin= 1.62D-08 - ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.349D-05 0.108D-03 0.128D-04-0.924D-03-0.510D-02-0.741D-02 - Coeff-Com: 0.596D-01 0.153D+00 0.800D+00 - Coeff: -0.349D-05 0.108D-03 0.128D-04-0.924D-03-0.510D-02-0.741D-02 - Coeff: 0.596D-01 0.153D+00 0.800D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.95D-09 MaxDP=7.57D-08 DE=-1.78D-11 OVMax= 8.47D-08 - - Error on total polarization charges = 0.01837 - SCF Done: E(RB3LYP) = -917.242816157 A.U. after 9 cycles - NFock= 9 Conv=0.20D-08 -V/T= 2.0094 - KE= 9.087300284836D+02 PE=-3.815587548878D+03 EE= 1.163807694109D+03 - Leave Link 502 at Mon Mar 18 18:11:58 2024, MaxMem= 13421772800 cpu: 371.5 elap: 14.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 280 - Leave Link 701 at Mon Mar 18 18:11:59 2024, MaxMem= 13421772800 cpu: 39.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:11:59 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:12:01 2024, MaxMem= 13421772800 cpu: 57.2 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.82506082D+00 5.04610103D+00-2.37456814D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001648277 0.000952065 0.000730366 - 2 1 0.003347816 0.000897843 -0.000446187 - 3 1 -0.001587698 -0.002612688 -0.001501126 - 4 8 0.005340319 0.003834675 0.003180672 - 5 1 0.001709646 0.001895670 0.000116616 - 6 1 -0.010685284 -0.004790998 -0.003704287 - 7 8 0.000397653 0.000353548 -0.000312430 - 8 1 -0.000059947 0.000496599 0.000631410 - 9 1 0.000087491 -0.001938242 0.000053896 - 10 8 0.000314499 0.000405919 -0.000604577 - 11 1 -0.000422357 -0.000066033 0.000002268 - 12 1 -0.000031177 -0.000135504 0.000172880 - 13 8 0.000420641 0.002545127 -0.001272769 - 14 1 0.003887676 -0.002247843 0.001340884 - 15 1 -0.000344537 0.000148200 0.000600553 - 16 8 -0.000397615 0.000287362 -0.000519959 - 17 1 0.000653057 -0.000431307 0.001036572 - 18 1 -0.000591523 0.000744211 0.000287026 - 19 8 -0.003684826 0.000516496 0.001600423 - 20 1 0.001159682 -0.001515357 0.000120532 - 21 1 0.000718187 0.000390152 -0.000669063 - 22 8 0.002845389 0.000501266 -0.000113981 - 23 1 -0.000672044 0.000541428 0.000958161 - 24 1 -0.002372597 -0.000533002 -0.000948036 - 25 8 -0.000774154 -0.001339210 0.000109220 - 26 1 0.001786730 -0.000305004 -0.001413274 - 27 1 -0.000457244 0.002469182 0.001395415 - 28 8 -0.001469805 0.001642301 0.003324982 - 29 1 0.000770486 -0.001845944 -0.001486838 - 30 1 0.000829803 -0.001063504 -0.001337475 - 31 8 -0.002887304 -0.001476190 -0.000384814 - 32 1 0.000830738 0.001308542 -0.001441825 - 33 1 0.002564090 0.000971059 0.000739714 - 34 8 0.002865767 -0.000667244 -0.000252057 - 35 1 -0.000109112 0.000004837 -0.001164365 - 36 1 -0.002334171 0.000061587 0.001171474 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010685284 RMS 0.001919887 - Leave Link 716 at Mon Mar 18 18:12:01 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003996316 RMS 0.000734831 - Search for a local minimum. - Step number 43 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .73483D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 41 42 43 - DE= -8.56D-04 DEPred=-8.38D-04 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.5227D+00 4.0302D-01 - Trust test= 1.02D+00 RLast= 1.34D-01 DXMaxT set to 1.50D+00 - ITU= 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - ITU= -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 - ITU= 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00025 0.00032 0.00057 0.00206 0.00342 - Eigenvalues --- 0.00396 0.00456 0.00557 0.00585 0.00624 - Eigenvalues --- 0.00637 0.00664 0.00713 0.00824 0.00855 - Eigenvalues --- 0.00932 0.01076 0.01159 0.01276 0.01374 - Eigenvalues --- 0.01444 0.01507 0.01719 0.02017 0.02139 - Eigenvalues --- 0.02246 0.02663 0.02737 0.02922 0.03018 - Eigenvalues --- 0.03596 0.03628 0.04059 0.04223 0.04640 - Eigenvalues --- 0.04829 0.05141 0.05460 0.05650 0.05989 - Eigenvalues --- 0.06036 0.06139 0.06397 0.06706 0.06808 - Eigenvalues --- 0.07403 0.08558 0.08801 0.09117 0.09362 - Eigenvalues --- 0.09659 0.10498 0.10715 0.12063 0.12561 - Eigenvalues --- 0.12790 0.13314 0.13610 0.14078 0.14745 - Eigenvalues --- 0.15006 0.15486 0.15607 0.16013 0.16034 - Eigenvalues --- 0.16127 0.16232 0.16399 0.16877 0.18014 - Eigenvalues --- 0.18417 0.19794 0.20079 0.22897 0.25660 - Eigenvalues --- 0.28352 0.39104 0.41322 0.41762 0.42936 - Eigenvalues --- 0.43695 0.45864 0.48570 0.49950 0.50681 - Eigenvalues --- 0.51096 0.51848 0.53009 0.53111 0.53298 - Eigenvalues --- 0.53356 0.53404 0.53410 0.53702 0.53804 - Eigenvalues --- 0.54810 0.55630 0.57923 0.60972 0.62650 - Eigenvalues --- 0.66879 1.64390 - RFO step: Lambda=-1.13761123D-03 EMin= 2.45919477D-04 - Quartic linear search produced a step of 0.37336. - Iteration 1 RMS(Cart)= 0.00729052 RMS(Int)= 0.48817969 - New curvilinear step failed, DQL= 5.38D+00 SP=-1.64D-01. - ITry= 1 IFail=1 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00665042 RMS(Int)= 0.48845790 - Iteration 2 RMS(Cart)= 0.00154153 RMS(Int)= 0.48771129 - Iteration 3 RMS(Cart)= 0.00149881 RMS(Int)= 0.48695863 - Iteration 4 RMS(Cart)= 0.00145791 RMS(Int)= 0.48620156 - Iteration 5 RMS(Cart)= 0.00141859 RMS(Int)= 0.48544136 - Iteration 6 RMS(Cart)= 0.00138090 RMS(Int)= 0.48467875 - New curvilinear step failed, DQL= 5.36D+00 SP=-1.87D-01. - ITry= 2 IFail=1 DXMaxC= 5.44D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00601319 RMS(Int)= 0.48875300 - Iteration 2 RMS(Cart)= 0.00142878 RMS(Int)= 0.48799865 - Iteration 3 RMS(Cart)= 0.00139052 RMS(Int)= 0.48723584 - Iteration 4 RMS(Cart)= 0.00135350 RMS(Int)= 0.48646673 - Iteration 5 RMS(Cart)= 0.00131745 RMS(Int)= 0.48569292 - Iteration 6 RMS(Cart)= 0.00128239 RMS(Int)= 0.48491561 - Iteration 7 RMS(Cart)= 0.00125017 RMS(Int)= 0.48413449 - Iteration 8 RMS(Cart)= 0.00121802 RMS(Int)= 0.48335073 - Iteration 9 RMS(Cart)= 0.00118710 RMS(Int)= 0.48256462 - Iteration 10 RMS(Cart)= 0.00115736 RMS(Int)= 0.48177633 - Iteration 11 RMS(Cart)= 0.00112866 RMS(Int)= 0.48098600 - Iteration 12 RMS(Cart)= 0.00109983 RMS(Int)= 0.48019456 - Iteration 13 RMS(Cart)= 0.00107344 RMS(Int)= 0.47940097 - Iteration 14 RMS(Cart)= 0.00104720 RMS(Int)= 0.47860579 - Iteration 15 RMS(Cart)= 0.00102175 RMS(Int)= 0.47780910 - Iteration 16 RMS(Cart)= 0.00099705 RMS(Int)= 0.47701091 - Iteration 17 RMS(Cart)= 0.00097310 RMS(Int)= 0.47621123 - Iteration 18 RMS(Cart)= 0.00094982 RMS(Int)= 0.47541008 - Iteration 19 RMS(Cart)= 0.00092735 RMS(Int)= 0.47460733 - Iteration 20 RMS(Cart)= 0.00090542 RMS(Int)= 0.47380307 - Iteration 21 RMS(Cart)= 0.00088448 RMS(Int)= 0.47299690 - Iteration 22 RMS(Cart)= 0.00086365 RMS(Int)= 0.47218925 - Iteration 23 RMS(Cart)= 0.00084339 RMS(Int)= 0.47138009 - Iteration 24 RMS(Cart)= 0.00082406 RMS(Int)= 0.47056901 - Iteration 25 RMS(Cart)= 0.00080518 RMS(Int)= 0.46975605 - Iteration 26 RMS(Cart)= 0.00078660 RMS(Int)= 0.46894137 - Iteration 27 RMS(Cart)= 0.00076889 RMS(Int)= 0.46812455 - Iteration 28 RMS(Cart)= 0.00075169 RMS(Int)= 0.46730547 - Iteration 29 RMS(Cart)= 0.00073485 RMS(Int)= 0.46648417 - Iteration 30 RMS(Cart)= 0.00071879 RMS(Int)= 0.46566021 - Iteration 31 RMS(Cart)= 0.00070301 RMS(Int)= 0.46483368 - Iteration 32 RMS(Cart)= 0.00068795 RMS(Int)= 0.46400413 - Iteration 33 RMS(Cart)= 0.00067343 RMS(Int)= 0.46317127 - Iteration 34 RMS(Cart)= 0.00065945 RMS(Int)= 0.46233481 - Iteration 35 RMS(Cart)= 0.00064614 RMS(Int)= 0.46149422 - Iteration 36 RMS(Cart)= 0.00063353 RMS(Int)= 0.46064888 - Iteration 37 RMS(Cart)= 0.00062171 RMS(Int)= 0.45979800 - Iteration 38 RMS(Cart)= 0.00061084 RMS(Int)= 0.45894046 - Iteration 39 RMS(Cart)= 0.00060114 RMS(Int)= 0.45807472 - Iteration 40 RMS(Cart)= 0.00059303 RMS(Int)= 0.45719850 - Iteration 41 RMS(Cart)= 0.00058720 RMS(Int)= 0.45630819 - Iteration 42 RMS(Cart)= 0.00058515 RMS(Int)= 0.45539758 - Iteration 43 RMS(Cart)= 0.00059161 RMS(Int)= 0.45445230 - Iteration 44 RMS(Cart)= 0.00060802 RMS(Int)= 0.45345404 - Iteration 45 RMS(Cart)= 0.00066725 RMS(Int)= 0.45232753 - Iteration 46 RMS(Cart)= 0.00098307 RMS(Int)= 0.45062088 - Iteration 47 RMS(Cart)= 0.00247926 RMS(Int)= 0.44619005 - Iteration 48 RMS(Cart)= 0.01199898 RMS(Int)= 0.42383572 - Iteration 49 RMS(Cart)= 0.00511587 RMS(Int)= 0.39256931 - Iteration 50 RMS(Cart)= 0.00411852 RMS(Int)= 0.36338953 - Iteration 51 RMS(Cart)= 0.00434903 RMS(Int)= 0.34220188 - Iteration 52 RMS(Cart)= 0.00183608 RMS(Int)= 0.33651506 - Iteration 53 RMS(Cart)= 0.00112509 RMS(Int)= 0.33331206 - Iteration 54 RMS(Cart)= 0.00098132 RMS(Int)= 0.33057214 - Iteration 55 RMS(Cart)= 0.00092521 RMS(Int)= 0.32800641 - Iteration 56 RMS(Cart)= 0.00089807 RMS(Int)= 0.32551912 - Iteration 57 RMS(Cart)= 0.00088381 RMS(Int)= 0.32306194 - Iteration 58 RMS(Cart)= 0.00087661 RMS(Int)= 0.32060115 - Iteration 59 RMS(Cart)= 0.00087388 RMS(Int)= 0.31810366 - Iteration 60 RMS(Cart)= 0.00087457 RMS(Int)= 0.31552442 - Iteration 61 RMS(Cart)= 0.00087857 RMS(Int)= 0.31278076 - Iteration 62 RMS(Cart)= 0.00088701 RMS(Int)= 0.30966005 - Iteration 63 RMS(Cart)= 0.00090486 RMS(Int)= 0.30512482 - Iteration 64 RMS(Cart)= 0.00095200 RMS(Int)= 0.18081122 - Iteration 65 RMS(Cart)= 0.00214509 RMS(Int)= 0.31094300 - Iteration 66 RMS(Cart)= 0.00089321 RMS(Int)= 0.30719243 - Iteration 67 RMS(Cart)= 0.00092462 RMS(Int)= 0.28784527 - Iteration 68 RMS(Cart)= 0.00126256 RMS(Int)= 0.20396107 - Iteration 69 RMS(Cart)= 0.00162778 RMS(Int)= 0.28316101 - Iteration 70 RMS(Cart)= 0.00142284 RMS(Int)= 0.20782795 - Iteration 71 RMS(Cart)= 0.00150819 RMS(Int)= 0.28075912 - Iteration 72 RMS(Cart)= 0.00147829 RMS(Int)= 0.21001328 - Iteration 73 RMS(Cart)= 0.00144587 RMS(Int)= 0.27846292 - Iteration 74 RMS(Cart)= 0.00151642 RMS(Int)= 0.21246484 - Iteration 75 RMS(Cart)= 0.00138424 RMS(Int)= 0.27444770 - Iteration 76 RMS(Cart)= 0.00157758 RMS(Int)= 0.21687730 - Iteration 77 RMS(Cart)= 0.00127271 RMS(Int)= 0.24759722 - Iteration 78 RMS(Cart)= 0.00186625 RMS(Int)= 0.24427896 - Iteration 79 RMS(Cart)= 0.00060639 RMS(Int)= 0.24120689 - Iteration 80 RMS(Cart)= 0.00064248 RMS(Int)= 0.23680139 - Iteration 81 RMS(Cart)= 0.00070878 RMS(Int)= 0.24843808 - Iteration 82 RMS(Cart)= 0.00186910 RMS(Int)= 0.24334464 - Iteration 83 RMS(Cart)= 0.00062388 RMS(Int)= 0.24015299 - Iteration 84 RMS(Cart)= 0.00066242 RMS(Int)= 0.23502055 - Iteration 85 RMS(Cart)= 0.00074875 RMS(Int)= 0.25422888 - Iteration 86 RMS(Cart)= 0.00183208 RMS(Int)= 0.23732860 - Iteration 87 RMS(Cart)= 0.00075564 RMS(Int)= 0.23330372 - Iteration 88 RMS(Cart)= 0.00081142 RMS(Int)= 0.22604553 - New curvilinear step failed, DQL= 7.02D+00 SP=-2.19D-01. - ITry= 3 IFail=1 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00537985 RMS(Int)= 0.48906481 - Iteration 2 RMS(Cart)= 0.04812761 RMS(Int)= 0.47853765 - Iteration 3 RMS(Cart)= 0.00821381 RMS(Int)= 0.45319189 - Iteration 4 RMS(Cart)= 0.00482332 RMS(Int)= 0.42187494 - Iteration 5 RMS(Cart)= 0.00513069 RMS(Int)= 0.39205684 - Iteration 6 RMS(Cart)= 0.00469952 RMS(Int)= 0.36417546 - Iteration 7 RMS(Cart)= 0.00431920 RMS(Int)= 0.34334548 - Iteration 8 RMS(Cart)= 0.00204913 RMS(Int)= 0.33644480 - Iteration 9 RMS(Cart)= 0.00111923 RMS(Int)= 0.33305441 - Iteration 10 RMS(Cart)= 0.00094570 RMS(Int)= 0.33024291 - Iteration 11 RMS(Cart)= 0.00087947 RMS(Int)= 0.32764160 - Iteration 12 RMS(Cart)= 0.00084648 RMS(Int)= 0.32513595 - Iteration 13 RMS(Cart)= 0.00082793 RMS(Int)= 0.32267202 - Iteration 14 RMS(Cart)= 0.00081702 RMS(Int)= 0.32021502 - Iteration 15 RMS(Cart)= 0.00081074 RMS(Int)= 0.31773408 - Iteration 16 RMS(Cart)= 0.00080790 RMS(Int)= 0.31519136 - Iteration 17 RMS(Cart)= 0.00080794 RMS(Int)= 0.31252465 - Iteration 18 RMS(Cart)= 0.00081136 RMS(Int)= 0.30959575 - Iteration 19 RMS(Cart)= 0.00082040 RMS(Int)= 0.30592334 - Iteration 20 RMS(Cart)= 0.00084447 RMS(Int)= 0.29248555 - Iteration 21 RMS(Cart)= 0.00106392 RMS(Int)= 0.19915063 - Iteration 22 RMS(Cart)= 0.00154650 RMS(Int)= 0.28987815 - Iteration 23 RMS(Cart)= 0.00114847 RMS(Int)= 0.19967452 - Iteration 24 RMS(Cart)= 0.00150745 RMS(Int)= 0.29121543 - Iteration 25 RMS(Cart)= 0.00114754 RMS(Int)= 0.18879839 - Iteration 26 RMS(Cart)= 0.00172811 RMS(Int)= 0.30294746 - Iteration 27 RMS(Cart)= 0.00094781 RMS(Int)= 0.29786365 - Iteration 28 RMS(Cart)= 0.00098869 RMS(Int)= 0.19079526 - Iteration 29 RMS(Cart)= 0.00169473 RMS(Int)= 0.30059811 - Iteration 30 RMS(Cart)= 0.00098087 RMS(Int)= 0.29285164 - Iteration 31 RMS(Cart)= 0.00106945 RMS(Int)= 0.19817197 - Iteration 32 RMS(Cart)= 0.00155384 RMS(Int)= 0.29201267 - Iteration 33 RMS(Cart)= 0.00112008 RMS(Int)= 0.19438598 - Iteration 34 RMS(Cart)= 0.00172658 RMS(Int)= 0.29715546 - Iteration 35 RMS(Cart)= 0.00105961 RMS(Int)= 0.28946107 - Iteration 36 RMS(Cart)= 0.00113684 RMS(Int)= 0.20152660 - Iteration 37 RMS(Cart)= 0.00147692 RMS(Int)= 0.28826707 - Iteration 38 RMS(Cart)= 0.00118337 RMS(Int)= 0.20069658 - Iteration 39 RMS(Cart)= 0.00147767 RMS(Int)= 0.29031003 - Iteration 40 RMS(Cart)= 0.00116500 RMS(Int)= 0.18933807 - Iteration 41 RMS(Cart)= 0.00170477 RMS(Int)= 0.30240878 - Iteration 42 RMS(Cart)= 0.00095869 RMS(Int)= 0.29711095 - Iteration 43 RMS(Cart)= 0.00100175 RMS(Int)= 0.19207314 - Iteration 44 RMS(Cart)= 0.00166861 RMS(Int)= 0.29921448 - Iteration 45 RMS(Cart)= 0.00100577 RMS(Int)= 0.28898567 - Iteration 46 RMS(Cart)= 0.00113688 RMS(Int)= 0.20242643 - Iteration 47 RMS(Cart)= 0.00146505 RMS(Int)= 0.28640033 - Iteration 48 RMS(Cart)= 0.00120691 RMS(Int)= 0.20375907 - Iteration 49 RMS(Cart)= 0.00141144 RMS(Int)= 0.28655139 - Iteration 50 RMS(Cart)= 0.00120789 RMS(Int)= 0.20183070 - Iteration 51 RMS(Cart)= 0.00144763 RMS(Int)= 0.28926671 - Iteration 52 RMS(Cart)= 0.00118501 RMS(Int)= 0.19081309 - Iteration 53 RMS(Cart)= 0.00168902 RMS(Int)= 0.30092046 - Iteration 54 RMS(Cart)= 0.00098879 RMS(Int)= 0.29517676 - Iteration 55 RMS(Cart)= 0.00103338 RMS(Int)= 0.19468982 - Iteration 56 RMS(Cart)= 0.00161411 RMS(Int)= 0.29635868 - Iteration 57 RMS(Cart)= 0.00105362 RMS(Int)= 0.25773910 - Iteration 58 RMS(Cart)= 0.00156031 RMS(Int)= 0.23412977 - Iteration 59 RMS(Cart)= 0.00074888 RMS(Int)= 0.23010349 - Iteration 60 RMS(Cart)= 0.00079499 RMS(Int)= 0.22231933 - New curvilinear step failed, DQL= 7.02D+00 SP=-2.19D-01. - ITry= 4 IFail=1 DXMaxC= 2.46D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00475147 RMS(Int)= 0.48939298 - Iteration 2 RMS(Cart)= 0.04349892 RMS(Int)= 0.48117354 - Iteration 3 RMS(Cart)= 0.00497104 RMS(Int)= 0.45152835 - Iteration 4 RMS(Cart)= 0.00354699 RMS(Int)= 0.42049151 - Iteration 5 RMS(Cart)= 0.00308507 RMS(Int)= 0.38998439 - Iteration 6 RMS(Cart)= 0.00318982 RMS(Int)= 0.36135687 - Iteration 7 RMS(Cart)= 0.00323744 RMS(Int)= 0.34138566 - Iteration 8 RMS(Cart)= 0.00129668 RMS(Int)= 0.33619583 - Iteration 9 RMS(Cart)= 0.00084433 RMS(Int)= 0.33305003 - Iteration 10 RMS(Cart)= 0.00074412 RMS(Int)= 0.33032838 - Iteration 11 RMS(Cart)= 0.00070386 RMS(Int)= 0.32776846 - Iteration 12 RMS(Cart)= 0.00068399 RMS(Int)= 0.32528224 - Iteration 13 RMS(Cart)= 0.00067352 RMS(Int)= 0.32282355 - Iteration 14 RMS(Cart)= 0.00066824 RMS(Int)= 0.32035913 - Iteration 15 RMS(Cart)= 0.00066633 RMS(Int)= 0.31785544 - Iteration 16 RMS(Cart)= 0.00066699 RMS(Int)= 0.31526583 - Iteration 17 RMS(Cart)= 0.00067006 RMS(Int)= 0.31250289 - Iteration 18 RMS(Cart)= 0.00067653 RMS(Int)= 0.30933511 - Iteration 19 RMS(Cart)= 0.00069065 RMS(Int)= 0.30453950 - Iteration 20 RMS(Cart)= 0.00074145 RMS(Int)= 0.18336015 - Iteration 21 RMS(Cart)= 0.00159549 RMS(Int)= 0.30820798 - Iteration 22 RMS(Cart)= 0.00072308 RMS(Int)= 0.30391609 - Iteration 23 RMS(Cart)= 0.00074856 RMS(Int)= 0.17680524 - Iteration 24 RMS(Cart)= 0.00101593 RMS(Int)= 0.31497696 - Iteration 25 RMS(Cart)= 0.00056583 RMS(Int)= 0.30967614 - Iteration 26 RMS(Cart)= 0.00062687 RMS(Int)= 0.17983314 - Iteration 27 RMS(Cart)= 0.00165786 RMS(Int)= 0.31169032 - Iteration 28 RMS(Cart)= 0.00065953 RMS(Int)= 0.30784789 - Iteration 29 RMS(Cart)= 0.00068651 RMS(Int)= 0.26938514 - Iteration 30 RMS(Cart)= 0.00117950 RMS(Int)= 0.22246861 - Iteration 31 RMS(Cart)= 0.00087016 RMS(Int)= 0.21408124 - Iteration 32 RMS(Cart)= 0.00099126 RMS(Int)= 0.27706197 - Iteration 33 RMS(Cart)= 0.00119562 RMS(Int)= 0.21189555 - Iteration 34 RMS(Cart)= 0.00104885 RMS(Int)= 0.27831591 - Iteration 35 RMS(Cart)= 0.00116717 RMS(Int)= 0.21172660 - Iteration 36 RMS(Cart)= 0.00106152 RMS(Int)= 0.27756766 - Iteration 37 RMS(Cart)= 0.00117313 RMS(Int)= 0.21306838 - Iteration 38 RMS(Cart)= 0.00103995 RMS(Int)= 0.27446737 - Iteration 39 RMS(Cart)= 0.00120204 RMS(Int)= 0.21671129 - Iteration 40 RMS(Cart)= 0.00097391 RMS(Int)= 0.25723993 - Iteration 41 RMS(Cart)= 0.00139937 RMS(Int)= 0.23452677 - Iteration 42 RMS(Cart)= 0.00064098 RMS(Int)= 0.23055476 - Iteration 43 RMS(Cart)= 0.00068003 RMS(Int)= 0.17688762 - Iteration 44 RMS(Cart)= 0.00045279 RMS(Int)= 0.31497025 - Iteration 45 RMS(Cart)= 0.00457343 RMS(Int)= 0.31217470 - Iteration 46 RMS(Cart)= 0.00147802 RMS(Int)= 0.28395408 - Iteration 47 RMS(Cart)= 0.00142376 RMS(Int)= 0.26259058 - Iteration 48 RMS(Cart)= 0.00047047 RMS(Int)= 0.25965204 - Iteration 49 RMS(Cart)= 0.00043952 RMS(Int)= 0.25703131 - Iteration 50 RMS(Cart)= 0.00043424 RMS(Int)= 0.25452607 - Iteration 51 RMS(Cart)= 0.00043785 RMS(Int)= 0.25206162 - Iteration 52 RMS(Cart)= 0.00044591 RMS(Int)= 0.24959337 - Iteration 53 RMS(Cart)= 0.00045705 RMS(Int)= 0.24707980 - Iteration 54 RMS(Cart)= 0.00047068 RMS(Int)= 0.24446297 - Iteration 55 RMS(Cart)= 0.00048725 RMS(Int)= 0.24162645 - Iteration 56 RMS(Cart)= 0.00050845 RMS(Int)= 0.23821071 - Iteration 57 RMS(Cart)= 0.00054058 RMS(Int)= 0.23081041 - Iteration 58 RMS(Cart)= 0.00064829 RMS(Int)= 0.26018834 - Iteration 59 RMS(Cart)= 0.00136003 RMS(Int)= 0.23076223 - Iteration 60 RMS(Cart)= 0.00069272 RMS(Int)= 0.22260634 - Iteration 61 RMS(Cart)= 0.00083823 RMS(Int)= 0.26855933 - Iteration 62 RMS(Cart)= 0.00128896 RMS(Int)= 0.22157335 - Iteration 63 RMS(Cart)= 0.00086016 RMS(Int)= 0.26264505 - Iteration 64 RMS(Cart)= 0.00132145 RMS(Int)= 0.22896373 - Iteration 65 RMS(Cart)= 0.00074143 RMS(Int)= 0.22325023 - Iteration 66 RMS(Cart)= 0.00081188 RMS(Int)= 0.26665840 - Iteration 67 RMS(Cart)= 0.00128976 RMS(Int)= 0.22434655 - Iteration 68 RMS(Cart)= 0.00081877 RMS(Int)= 0.19800312 - Iteration 69 RMS(Cart)= 0.00136186 RMS(Int)= 0.29381501 - Iteration 70 RMS(Cart)= 0.00097695 RMS(Int)= 0.28562690 - Iteration 71 RMS(Cart)= 0.00104053 RMS(Int)= 0.20543152 - Iteration 72 RMS(Cart)= 0.00120119 RMS(Int)= 0.28343592 - Iteration 73 RMS(Cart)= 0.00109227 RMS(Int)= 0.20695034 - Iteration 74 RMS(Cart)= 0.00116390 RMS(Int)= 0.28271050 - Iteration 75 RMS(Cart)= 0.00110005 RMS(Int)= 0.20724307 - Iteration 76 RMS(Cart)= 0.00115281 RMS(Int)= 0.28282494 - Iteration 77 RMS(Cart)= 0.00110526 RMS(Int)= 0.20674082 - Iteration 78 RMS(Cart)= 0.00116010 RMS(Int)= 0.28362561 - Iteration 79 RMS(Cart)= 0.00109157 RMS(Int)= 0.20532781 - Iteration 80 RMS(Cart)= 0.00118000 RMS(Int)= 0.28540750 - Iteration 81 RMS(Cart)= 0.00107403 RMS(Int)= 0.20207898 - Iteration 82 RMS(Cart)= 0.00123591 RMS(Int)= 0.28910413 - Iteration 83 RMS(Cart)= 0.00102775 RMS(Int)= 0.18849983 - Iteration 84 RMS(Cart)= 0.00149220 RMS(Int)= 0.30324442 - Iteration 85 RMS(Cart)= 0.00081616 RMS(Int)= 0.29826200 - Iteration 86 RMS(Cart)= 0.00084866 RMS(Int)= 0.19000007 - Iteration 87 RMS(Cart)= 0.00147956 RMS(Int)= 0.30142262 - Iteration 88 RMS(Cart)= 0.00083906 RMS(Int)= 0.29450323 - Iteration 89 RMS(Cart)= 0.00089913 RMS(Int)= 0.19620410 - Iteration 90 RMS(Cart)= 0.00137718 RMS(Int)= 0.29436166 - Iteration 91 RMS(Cart)= 0.00093544 RMS(Int)= 0.18343137 - Iteration 92 RMS(Cart)= 0.00158125 RMS(Int)= 0.30834211 - Iteration 93 RMS(Cart)= 0.00072972 RMS(Int)= 0.30433878 - Iteration 94 RMS(Cart)= 0.00075282 RMS(Int)= 0.10899577 - Iteration 95 RMS(Cart)= 0.00001305 RMS(Int)= 0.10245902 - Iteration 96 RMS(Cart)= 0.00000175 RMS(Int)= 0.09952556 - Iteration 97 RMS(Cart)= 0.00000545 RMS(Int)= 0.09585429 - Iteration 98 RMS(Cart)= 0.00005179 RMS(Int)= 0.09244397 - Iteration 99 RMS(Cart)= 0.00052366 RMS(Int)= 0.06180481 - Iteration100 RMS(Cart)= 0.00019275 RMS(Int)= 0.03149150 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00413159 RMS(Int)= 0.48973693 - Iteration 2 RMS(Cart)= 0.03783066 RMS(Int)= 0.48251003 - Iteration 3 RMS(Cart)= 0.00405845 RMS(Int)= 0.45119723 - Iteration 4 RMS(Cart)= 0.00283549 RMS(Int)= 0.42015577 - Iteration 5 RMS(Cart)= 0.00234828 RMS(Int)= 0.38946667 - Iteration 6 RMS(Cart)= 0.00252608 RMS(Int)= 0.36066454 - Iteration 7 RMS(Cart)= 0.00263189 RMS(Int)= 0.34097271 - Iteration 8 RMS(Cart)= 0.00100862 RMS(Int)= 0.33614027 - Iteration 9 RMS(Cart)= 0.00068763 RMS(Int)= 0.33304957 - Iteration 10 RMS(Cart)= 0.00061216 RMS(Int)= 0.33034600 - Iteration 11 RMS(Cart)= 0.00058142 RMS(Int)= 0.32779496 - Iteration 12 RMS(Cart)= 0.00056631 RMS(Int)= 0.32531235 - Iteration 13 RMS(Cart)= 0.00055861 RMS(Int)= 0.32285360 - Iteration 14 RMS(Cart)= 0.00055500 RMS(Int)= 0.32038558 - Iteration 15 RMS(Cart)= 0.00055916 RMS(Int)= 0.31786492 - Iteration 16 RMS(Cart)= 0.00055518 RMS(Int)= 0.31525697 - Iteration 17 RMS(Cart)= 0.00055841 RMS(Int)= 0.31245575 - Iteration 18 RMS(Cart)= 0.00056481 RMS(Int)= 0.30918281 - Iteration 19 RMS(Cart)= 0.00057928 RMS(Int)= 0.30362742 - Iteration 20 RMS(Cart)= 0.00063893 RMS(Int)= 0.18619035 - Iteration 21 RMS(Cart)= 0.00129541 RMS(Int)= 0.30508142 - Iteration 22 RMS(Cart)= 0.00064893 RMS(Int)= 0.29927027 - Iteration 23 RMS(Cart)= 0.00069119 RMS(Int)= 0.19068533 - Iteration 24 RMS(Cart)= 0.00124222 RMS(Int)= 0.30043571 - Iteration 25 RMS(Cart)= 0.00071294 RMS(Int)= 0.29071647 - Iteration 26 RMS(Cart)= 0.00078386 RMS(Int)= 0.20057101 - Iteration 27 RMS(Cart)= 0.00109667 RMS(Int)= 0.28892137 - Iteration 28 RMS(Cart)= 0.00085038 RMS(Int)= 0.20014437 - Iteration 29 RMS(Cart)= 0.00110058 RMS(Int)= 0.29081471 - Iteration 30 RMS(Cart)= 0.00084319 RMS(Int)= 0.18488221 - Iteration 31 RMS(Cart)= 0.00131303 RMS(Int)= 0.30686742 - Iteration 32 RMS(Cart)= 0.00063656 RMS(Int)= 0.30268393 - Iteration 33 RMS(Cart)= 0.00065755 RMS(Int)= 0.17243194 - Iteration 34 RMS(Cart)= 0.00079420 RMS(Int)= 0.31935856 - Iteration 35 RMS(Cart)= 0.00040682 RMS(Int)= 0.31480702 - Iteration 36 RMS(Cart)= 0.00045086 RMS(Int)= 0.17216075 - Iteration 37 RMS(Cart)= 0.00087956 RMS(Int)= 0.31954052 - Iteration 38 RMS(Cart)= 0.00040608 RMS(Int)= 0.31519114 - Iteration 39 RMS(Cart)= 0.00044675 RMS(Int)= 0.16961252 - Iteration 40 RMS(Cart)= 0.00029483 RMS(Int)= 0.32209999 - Iteration 41 RMS(Cart)= 0.00033023 RMS(Int)= 0.16679353 - Iteration 42 RMS(Cart)= 0.00030041 RMS(Int)= 0.32481389 - Iteration 43 RMS(Cart)= 0.00028341 RMS(Int)= 0.16406770 - Iteration 44 RMS(Cart)= 0.00030436 RMS(Int)= 0.32761428 - Iteration 45 RMS(Cart)= 0.00016548 RMS(Int)= 0.31449009 - Iteration 46 RMS(Cart)= 0.00044118 RMS(Int)= 0.17727183 - Iteration 47 RMS(Cart)= 0.00143636 RMS(Int)= 0.31383484 - Iteration 48 RMS(Cart)= 0.00051399 RMS(Int)= 0.30981732 - Iteration 49 RMS(Cart)= 0.00054291 RMS(Int)= 0.14625340 - Iteration 50 RMS(Cart)= 0.00035316 RMS(Int)= 0.34562635 - Iteration 51 RMS(Cart)= 0.00023702 RMS(Int)= 0.31498985 - Iteration 52 RMS(Cart)= 0.00044766 RMS(Int)= 0.17321726 - Iteration 53 RMS(Cart)= 0.00087660 RMS(Int)= 0.31843080 - Iteration 54 RMS(Cart)= 0.00042288 RMS(Int)= 0.31357907 - Iteration 55 RMS(Cart)= 0.00046707 RMS(Int)= 0.17478786 - Iteration 56 RMS(Cart)= 0.00143684 RMS(Int)= 0.31685560 - Iteration 57 RMS(Cart)= 0.00048505 RMS(Int)= 0.31359128 - Iteration 58 RMS(Cart)= 0.00050221 RMS(Int)= 0.30803330 - Iteration 59 RMS(Cart)= 0.00054823 RMS(Int)= 0.18173358 - Iteration 60 RMS(Cart)= 0.00137412 RMS(Int)= 0.30969606 - Iteration 61 RMS(Cart)= 0.00058741 RMS(Int)= 0.30543400 - Iteration 62 RMS(Cart)= 0.00061203 RMS(Int)= 0.17464623 - Iteration 63 RMS(Cart)= 0.00028386 RMS(Int)= 0.31708138 - Iteration 64 RMS(Cart)= 0.00041607 RMS(Int)= 0.17305991 - Iteration 65 RMS(Cart)= 0.00147362 RMS(Int)= 0.31849780 - Iteration 66 RMS(Cart)= 0.00045737 RMS(Int)= 0.31531893 - Iteration 67 RMS(Cart)= 0.00047603 RMS(Int)= 0.31033732 - Iteration 68 RMS(Cart)= 0.00051717 RMS(Int)= 0.17829430 - Iteration 69 RMS(Cart)= 0.00141294 RMS(Int)= 0.31329143 - Iteration 70 RMS(Cart)= 0.00053998 RMS(Int)= 0.30967456 - Iteration 71 RMS(Cart)= 0.00055599 RMS(Int)= 0.29858695 - Iteration 72 RMS(Cart)= 0.00066304 RMS(Int)= 0.19286406 - Iteration 73 RMS(Cart)= 0.00121867 RMS(Int)= 0.29744585 - Iteration 74 RMS(Cart)= 0.00074192 RMS(Int)= 0.17294512 - Iteration 75 RMS(Cart)= 0.00028202 RMS(Int)= 0.31884692 - Iteration 76 RMS(Cart)= 0.00038301 RMS(Int)= 0.17040306 - Iteration 77 RMS(Cart)= 0.00086890 RMS(Int)= 0.32122809 - Iteration 78 RMS(Cart)= 0.00037845 RMS(Int)= 0.31688974 - Iteration 79 RMS(Cart)= 0.00041992 RMS(Int)= 0.16800260 - Iteration 80 RMS(Cart)= 0.00029209 RMS(Int)= 0.32372315 - Iteration 81 RMS(Cart)= 0.00030605 RMS(Int)= 0.16447323 - Iteration 82 RMS(Cart)= 0.00030193 RMS(Int)= 0.32722322 - Iteration 83 RMS(Cart)= 0.00022758 RMS(Int)= 0.15240695 - Iteration 84 RMS(Cart)= 0.00030754 RMS(Int)= 0.33946070 - Iteration 85 RMS(Cart)= 0.00008559 RMS(Int)= 0.33652166 - Iteration 86 RMS(Cart)= 0.00012019 RMS(Int)= 0.33109726 - Iteration 87 RMS(Cart)= 0.00002630 RMS(Int)= 0.32787931 - Iteration 88 RMS(Cart)= 0.00001955 RMS(Int)= 0.32433692 - Iteration 89 RMS(Cart)= 0.00001258 RMS(Int)= 0.32119335 - Iteration 90 RMS(Cart)= 0.00002121 RMS(Int)= 0.31812369 - Iteration 91 RMS(Cart)= 0.00004114 RMS(Int)= 0.31522114 - Iteration 92 RMS(Cart)= 0.00010781 RMS(Int)= 0.31211252 - Iteration 93 RMS(Cart)= 0.00082101 RMS(Int)= 0.28918072 - Iteration 94 RMS(Cart)= 0.00007388 RMS(Int)= 0.28592598 - Iteration 95 RMS(Cart)= 0.00008498 RMS(Int)= 0.28316066 - Iteration 96 RMS(Cart)= 0.00006408 RMS(Int)= 0.28026581 - Iteration 97 RMS(Cart)= 0.00016622 RMS(Int)= 0.27588029 - Iteration 98 RMS(Cart)= 0.00051865 RMS(Int)= 0.25785081 - Iteration 99 RMS(Cart)= 0.00008944 RMS(Int)= 0.25539518 - Iteration100 RMS(Cart)= 0.00031622 RMS(Int)= 0.25207261 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00352385 RMS(Int)= 0.49009541 - Iteration 2 RMS(Cart)= 0.03225172 RMS(Int)= 0.48355397 - Iteration 3 RMS(Cart)= 0.00328985 RMS(Int)= 0.45225884 - Iteration 4 RMS(Cart)= 0.00228393 RMS(Int)= 0.42117571 - Iteration 5 RMS(Cart)= 0.00185729 RMS(Int)= 0.39039496 - Iteration 6 RMS(Cart)= 0.00199672 RMS(Int)= 0.36138092 - Iteration 7 RMS(Cart)= 0.00213561 RMS(Int)= 0.34121437 - Iteration 8 RMS(Cart)= 0.00083012 RMS(Int)= 0.33627322 - Iteration 9 RMS(Cart)= 0.00055799 RMS(Int)= 0.33317158 - Iteration 10 RMS(Cart)= 0.00049550 RMS(Int)= 0.33046320 - Iteration 11 RMS(Cart)= 0.00047062 RMS(Int)= 0.32791010 - Iteration 12 RMS(Cart)= 0.00045716 RMS(Int)= 0.32542544 - Iteration 13 RMS(Cart)= 0.00045249 RMS(Int)= 0.32296582 - Iteration 14 RMS(Cart)= 0.00044818 RMS(Int)= 0.32049664 - Iteration 15 RMS(Cart)= 0.00045707 RMS(Int)= 0.31797501 - Iteration 16 RMS(Cart)= 0.00044975 RMS(Int)= 0.31536620 - Iteration 17 RMS(Cart)= 0.00045251 RMS(Int)= 0.31256356 - Iteration 18 RMS(Cart)= 0.00045784 RMS(Int)= 0.30928703 - Iteration 19 RMS(Cart)= 0.00046893 RMS(Int)= 0.30371861 - Iteration 20 RMS(Cart)= 0.00049551 RMS(Int)= 0.18590164 - Iteration 21 RMS(Cart)= 0.00107145 RMS(Int)= 0.30543054 - Iteration 22 RMS(Cart)= 0.00052564 RMS(Int)= 0.30015973 - Iteration 23 RMS(Cart)= 0.00055569 RMS(Int)= 0.18896162 - Iteration 24 RMS(Cart)= 0.00102876 RMS(Int)= 0.30233344 - Iteration 25 RMS(Cart)= 0.00056112 RMS(Int)= 0.29562478 - Iteration 26 RMS(Cart)= 0.00060561 RMS(Int)= 0.19496118 - Iteration 27 RMS(Cart)= 0.00096058 RMS(Int)= 0.29568090 - Iteration 28 RMS(Cart)= 0.00062815 RMS(Int)= 0.16029998 - Iteration 29 RMS(Cart)= 0.00025323 RMS(Int)= 0.33152409 - Iteration 30 RMS(Cart)= 0.00015903 RMS(Int)= 0.32484314 - Iteration 31 RMS(Cart)= 0.00023226 RMS(Int)= 0.16623300 - Iteration 32 RMS(Cart)= 0.00074547 RMS(Int)= 0.32531678 - Iteration 33 RMS(Cart)= 0.00025612 RMS(Int)= 0.32174966 - Iteration 34 RMS(Cart)= 0.00028370 RMS(Int)= 0.30805490 - Iteration 35 RMS(Cart)= 0.00044673 RMS(Int)= 0.18358352 - Iteration 36 RMS(Cart)= 0.00110472 RMS(Int)= 0.30717739 - Iteration 37 RMS(Cart)= 0.00049432 RMS(Int)= 0.30059033 - Iteration 38 RMS(Cart)= 0.00055599 RMS(Int)= 0.19003399 - Iteration 39 RMS(Cart)= 0.00102339 RMS(Int)= 0.30084151 - Iteration 40 RMS(Cart)= 0.00057196 RMS(Int)= 0.28861392 - Iteration 41 RMS(Cart)= 0.00067537 RMS(Int)= 0.20286934 - Iteration 42 RMS(Cart)= 0.00085627 RMS(Int)= 0.28518112 - Iteration 43 RMS(Cart)= 0.00073623 RMS(Int)= 0.20536639 - Iteration 44 RMS(Cart)= 0.00082228 RMS(Int)= 0.28418919 - Iteration 45 RMS(Cart)= 0.00072042 RMS(Int)= 0.20544523 - Iteration 46 RMS(Cart)= 0.00081501 RMS(Int)= 0.28500214 - Iteration 47 RMS(Cart)= 0.00074004 RMS(Int)= 0.20326856 - Iteration 48 RMS(Cart)= 0.00083539 RMS(Int)= 0.28768310 - Iteration 49 RMS(Cart)= 0.00071672 RMS(Int)= 0.19628921 - Iteration 50 RMS(Cart)= 0.00088483 RMS(Int)= 0.29519637 - Iteration 51 RMS(Cart)= 0.00064173 RMS(Int)= 0.28036649 - Iteration 52 RMS(Cart)= 0.00075634 RMS(Int)= 0.21120799 - Iteration 53 RMS(Cart)= 0.00075296 RMS(Int)= 0.26712775 - Iteration 54 RMS(Cart)= 0.00088860 RMS(Int)= 0.22450290 - Iteration 55 RMS(Cart)= 0.00057280 RMS(Int)= 0.21721002 - Iteration 56 RMS(Cart)= 0.00064818 RMS(Int)= 0.27363471 - Iteration 57 RMS(Cart)= 0.00083222 RMS(Int)= 0.21612185 - Iteration 58 RMS(Cart)= 0.00066462 RMS(Int)= 0.27264709 - Iteration 59 RMS(Cart)= 0.00083969 RMS(Int)= 0.21832845 - Iteration 60 RMS(Cart)= 0.00064853 RMS(Int)= 0.25708718 - Iteration 61 RMS(Cart)= 0.00093141 RMS(Int)= 0.23462284 - Iteration 62 RMS(Cart)= 0.00044062 RMS(Int)= 0.23048231 - Iteration 63 RMS(Cart)= 0.00045847 RMS(Int)= 0.23887426 - Iteration 64 RMS(Cart)= 0.00100392 RMS(Int)= 0.25291727 - Iteration 65 RMS(Cart)= 0.00023002 RMS(Int)= 0.25022551 - Iteration 66 RMS(Cart)= 0.00025030 RMS(Int)= 0.24715372 - Iteration 67 RMS(Cart)= 0.00026502 RMS(Int)= 0.24273556 - Iteration 68 RMS(Cart)= 0.00029539 RMS(Int)= 0.24266326 - Iteration 69 RMS(Cart)= 0.00099213 RMS(Int)= 0.24905504 - Iteration 70 RMS(Cart)= 0.00026933 RMS(Int)= 0.24617303 - Iteration 71 RMS(Cart)= 0.00028734 RMS(Int)= 0.24255464 - Iteration 72 RMS(Cart)= 0.00031116 RMS(Int)= 0.22916781 - Iteration 73 RMS(Cart)= 0.00000862 RMS(Int)= 0.22668931 - Iteration 74 RMS(Cart)= 0.00002355 RMS(Int)= 0.22279133 - Iteration 75 RMS(Cart)= 0.00000989 RMS(Int)= 0.21971335 - Iteration 76 RMS(Cart)= 0.00003693 RMS(Int)= 0.21659591 - Iteration 77 RMS(Cart)= 0.00006946 RMS(Int)= 0.21362555 - Iteration 78 RMS(Cart)= 0.00074422 RMS(Int)= 0.19043590 - Iteration 79 RMS(Cart)= 0.00024642 RMS(Int)= 0.17837132 - Iteration 80 RMS(Cart)= 0.00032160 RMS(Int)= 0.16419335 - Iteration 81 RMS(Cart)= 0.00009771 RMS(Int)= 0.16143123 - Iteration 82 RMS(Cart)= 0.00034427 RMS(Int)= 0.15503231 - Iteration 83 RMS(Cart)= 0.00010697 RMS(Int)= 0.14944822 - Iteration 84 RMS(Cart)= 0.00015211 RMS(Int)= 0.14115245 - New curvilinear step failed, DQL= 5.24D+00 SP=-3.72D-02. - ITry= 7 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00293615 RMS(Int)= 0.49046524 - Iteration 2 RMS(Cart)= 0.02682240 RMS(Int)= 0.48459986 - Iteration 3 RMS(Cart)= 0.00259927 RMS(Int)= 0.45334751 - Iteration 4 RMS(Cart)= 0.00178204 RMS(Int)= 0.42224463 - Iteration 5 RMS(Cart)= 0.00142775 RMS(Int)= 0.39141361 - Iteration 6 RMS(Cart)= 0.00151756 RMS(Int)= 0.36224152 - Iteration 7 RMS(Cart)= 0.00165368 RMS(Int)= 0.34157013 - Iteration 8 RMS(Cart)= 0.00065912 RMS(Int)= 0.33642980 - Iteration 9 RMS(Cart)= 0.00043219 RMS(Int)= 0.33329451 - Iteration 10 RMS(Cart)= 0.00037961 RMS(Int)= 0.33056366 - Iteration 11 RMS(Cart)= 0.00036047 RMS(Int)= 0.32800439 - Iteration 12 RMS(Cart)= 0.00035213 RMS(Int)= 0.32551855 - Iteration 13 RMS(Cart)= 0.00034866 RMS(Int)= 0.32305820 - Iteration 14 RMS(Cart)= 0.00034895 RMS(Int)= 0.32058763 - Iteration 15 RMS(Cart)= 0.00035330 RMS(Int)= 0.31806629 - Iteration 16 RMS(Cart)= 0.00034620 RMS(Int)= 0.31545873 - Iteration 17 RMS(Cart)= 0.00034850 RMS(Int)= 0.31265872 - Iteration 18 RMS(Cart)= 0.00035238 RMS(Int)= 0.30939165 - Iteration 19 RMS(Cart)= 0.00036085 RMS(Int)= 0.30390303 - Iteration 20 RMS(Cart)= 0.00039393 RMS(Int)= 0.18574018 - Iteration 21 RMS(Cart)= 0.00083598 RMS(Int)= 0.30555344 - Iteration 22 RMS(Cart)= 0.00040529 RMS(Int)= 0.30031018 - Iteration 23 RMS(Cart)= 0.00044248 RMS(Int)= 0.18898203 - Iteration 24 RMS(Cart)= 0.00076317 RMS(Int)= 0.30219998 - Iteration 25 RMS(Cart)= 0.00043146 RMS(Int)= 0.29410903 - Iteration 26 RMS(Cart)= 0.00046271 RMS(Int)= 0.19687486 - Iteration 27 RMS(Cart)= 0.00072337 RMS(Int)= 0.29339481 - Iteration 28 RMS(Cart)= 0.00050125 RMS(Int)= 0.19013423 - Iteration 29 RMS(Cart)= 0.00077337 RMS(Int)= 0.30143991 - Iteration 30 RMS(Cart)= 0.00045083 RMS(Int)= 0.29547425 - Iteration 31 RMS(Cart)= 0.00046960 RMS(Int)= 0.19450736 - Iteration 32 RMS(Cart)= 0.00074068 RMS(Int)= 0.29638630 - Iteration 33 RMS(Cart)= 0.00048073 RMS(Int)= 0.24799678 - Iteration 34 RMS(Cart)= 0.00000562 RMS(Int)= 0.23096143 - Iteration 35 RMS(Cart)= 0.00004344 RMS(Int)= 0.22849536 - Iteration 36 RMS(Cart)= 0.00070049 RMS(Int)= 0.22318797 - Iteration 37 RMS(Cart)= 0.00004488 RMS(Int)= 0.21360135 - Iteration 38 RMS(Cart)= 0.00000748 RMS(Int)= 0.21103997 - Iteration 39 RMS(Cart)= 0.00009384 RMS(Int)= 0.20852303 - Iteration 40 RMS(Cart)= 0.00494025 RMS(Int)= 0.20019625 - Iteration 41 RMS(Cart)= 0.00015349 RMS(Int)= 0.18389745 - Iteration 42 RMS(Cart)= 0.00043729 RMS(Int)= 0.17953566 - Iteration 43 RMS(Cart)= 0.00036845 RMS(Int)= 0.17520472 - Iteration 44 RMS(Cart)= 0.00014699 RMS(Int)= 0.17247670 - New curvilinear step failed, DQL= 6.65D-01 SP=-1.00D+00. - ITry= 8 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00238202 RMS(Int)= 0.49083513 - Iteration 2 RMS(Cart)= 0.02164827 RMS(Int)= 0.48585220 - Iteration 3 RMS(Cart)= 0.00192933 RMS(Int)= 0.45467024 - Iteration 4 RMS(Cart)= 0.00130032 RMS(Int)= 0.42357002 - Iteration 5 RMS(Cart)= 0.00102321 RMS(Int)= 0.39271760 - Iteration 6 RMS(Cart)= 0.00106136 RMS(Int)= 0.36339063 - Iteration 7 RMS(Cart)= 0.00117482 RMS(Int)= 0.34206453 - Iteration 8 RMS(Cart)= 0.00048590 RMS(Int)= 0.33661457 - Iteration 9 RMS(Cart)= 0.00030665 RMS(Int)= 0.33344584 - Iteration 10 RMS(Cart)= 0.00026896 RMS(Int)= 0.33072720 - Iteration 11 RMS(Cart)= 0.00025512 RMS(Int)= 0.32816714 - Iteration 12 RMS(Cart)= 0.00024874 RMS(Int)= 0.32568010 - Iteration 13 RMS(Cart)= 0.00024615 RMS(Int)= 0.32321907 - Iteration 14 RMS(Cart)= 0.00024610 RMS(Int)= 0.32074839 - Iteration 15 RMS(Cart)= 0.00024692 RMS(Int)= 0.31823108 - Iteration 16 RMS(Cart)= 0.00024689 RMS(Int)= 0.31561796 - Iteration 17 RMS(Cart)= 0.00024739 RMS(Int)= 0.31281127 - Iteration 18 RMS(Cart)= 0.00024906 RMS(Int)= 0.30953382 - Iteration 19 RMS(Cart)= 0.00025274 RMS(Int)= 0.30407781 - Iteration 20 RMS(Cart)= 0.00027696 RMS(Int)= 0.18552684 - Iteration 21 RMS(Cart)= 0.00058040 RMS(Int)= 0.30574814 - Iteration 22 RMS(Cart)= 0.00028150 RMS(Int)= 0.30042524 - Iteration 23 RMS(Cart)= 0.00029697 RMS(Int)= 0.18871473 - Iteration 24 RMS(Cart)= 0.00047551 RMS(Int)= 0.30241563 - Iteration 25 RMS(Cart)= 0.00030865 RMS(Int)= 0.28628854 - Iteration 26 RMS(Cart)= 0.00032972 RMS(Int)= 0.20525878 - Iteration 27 RMS(Cart)= 0.00046190 RMS(Int)= 0.28331768 - Iteration 28 RMS(Cart)= 0.00041729 RMS(Int)= 0.20708139 - Iteration 29 RMS(Cart)= 0.00043190 RMS(Int)= 0.28223780 - Iteration 30 RMS(Cart)= 0.00041162 RMS(Int)= 0.20787587 - Iteration 31 RMS(Cart)= 0.00042517 RMS(Int)= 0.28182778 - Iteration 32 RMS(Cart)= 0.00041679 RMS(Int)= 0.20806964 - Iteration 33 RMS(Cart)= 0.00042140 RMS(Int)= 0.28178289 - Iteration 34 RMS(Cart)= 0.00041671 RMS(Int)= 0.20800720 - Iteration 35 RMS(Cart)= 0.00041025 RMS(Int)= 0.28184407 - Iteration 36 RMS(Cart)= 0.00041551 RMS(Int)= 0.20804138 - Iteration 37 RMS(Cart)= 0.00042344 RMS(Int)= 0.28184749 - Iteration 38 RMS(Cart)= 0.00041495 RMS(Int)= 0.20786815 - Iteration 39 RMS(Cart)= 0.00042443 RMS(Int)= 0.28218452 - Iteration 40 RMS(Cart)= 0.00041650 RMS(Int)= 0.20733399 - Iteration 41 RMS(Cart)= 0.00042838 RMS(Int)= 0.28288623 - Iteration 42 RMS(Cart)= 0.00041127 RMS(Int)= 0.20625624 - Iteration 43 RMS(Cart)= 0.00041149 RMS(Int)= 0.28411188 - Iteration 44 RMS(Cart)= 0.00040348 RMS(Int)= 0.20490210 - Iteration 45 RMS(Cart)= 0.00041549 RMS(Int)= 0.28561050 - Iteration 46 RMS(Cart)= 0.00037541 RMS(Int)= 0.20223571 - Iteration 47 RMS(Cart)= 0.00044620 RMS(Int)= 0.28883172 - Iteration 48 RMS(Cart)= 0.00038247 RMS(Int)= 0.19250378 - Iteration 49 RMS(Cart)= 0.00034102 RMS(Int)= 0.29890291 - Iteration 50 RMS(Cart)= 0.00031510 RMS(Int)= 0.17769541 - Iteration 51 RMS(Cart)= 0.00000509 RMS(Int)= 0.17523363 - Iteration 52 RMS(Cart)= 0.00001635 RMS(Int)= 0.17131766 - Iteration 53 RMS(Cart)= 0.00000796 RMS(Int)= 0.16826793 - Iteration 54 RMS(Cart)= 0.00005427 RMS(Int)= 0.16525101 - Iteration 55 RMS(Cart)= 0.00085246 RMS(Int)= 0.14695686 - Iteration 56 RMS(Cart)= 0.00030298 RMS(Int)= 0.11564577 - Iteration 57 RMS(Cart)= 0.00016233 RMS(Int)= 0.10812882 - Iteration 58 RMS(Cart)= 0.00008543 RMS(Int)= 0.10374247 - Iteration 59 RMS(Cart)= 0.00169332 RMS(Int)= 0.07452979 - Iteration 60 RMS(Cart)= 0.00017506 RMS(Int)= 0.04644787 - Iteration 61 RMS(Cart)= 0.00095249 RMS(Int)= 0.01598415 - Iteration 62 RMS(Cart)= 0.00180148 RMS(Int)= 0.00230361 - New curvilinear step failed, DQL= 7.02D+00 SP=-1.38D-01. - ITry= 9 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 280 Max:0.128851E-03 RMS:0.200863E-04 Conv:0.207536E-04 - Iteration 1 RMS(Cart)= 0.00188681 RMS(Int)= 0.49111688 - Iteration 2 RMS(Cart)= 0.01687196 RMS(Int)= 0.48779188 - Iteration 3 RMS(Cart)= 0.00129084 RMS(Int)= 0.45687174 - Iteration 4 RMS(Cart)= 0.00082273 RMS(Int)= 0.42587078 - Iteration 5 RMS(Cart)= 0.00063716 RMS(Int)= 0.39504055 - Iteration 6 RMS(Cart)= 0.00058544 RMS(Int)= 0.36536224 - Iteration 7 RMS(Cart)= 0.00062520 RMS(Int)= 0.34166818 - Iteration 8 RMS(Cart)= 0.00033827 RMS(Int)= 0.33336317 - Iteration 9 RMS(Cart)= 0.00016566 RMS(Int)= 0.32989278 - Iteration 10 RMS(Cart)= 0.00013889 RMS(Int)= 0.32706816 - Iteration 11 RMS(Cart)= 0.00013045 RMS(Int)= 0.32448385 - Iteration 12 RMS(Cart)= 0.00012855 RMS(Int)= 0.32199449 - Iteration 13 RMS(Cart)= 0.00012658 RMS(Int)= 0.31953197 - Iteration 14 RMS(Cart)= 0.00012561 RMS(Int)= 0.31706475 - Iteration 15 RMS(Cart)= 0.00012456 RMS(Int)= 0.31456241 - Iteration 16 RMS(Cart)= 0.00012374 RMS(Int)= 0.31198444 - Iteration 17 RMS(Cart)= 0.00012345 RMS(Int)= 0.30925625 - Iteration 18 RMS(Cart)= 0.00012370 RMS(Int)= 0.30619571 - Iteration 19 RMS(Cart)= 0.00012589 RMS(Int)= 0.30200016 - Iteration 20 RMS(Cart)= 0.00011541 RMS(Int)= 0.02710102 - Iteration 21 RMS(Cart)= 0.00000028 RMS(Int)= 0.00101158 - ITry=10 IFail=0 DXMaxC= 8.10D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84300 0.00229 0.00036 -0.00025 0.00036 1.84336 - R2 1.83149 0.00155 0.00139 0.00702 0.00213 1.83361 - R3 3.84120 0.00018 0.00051 0.02095 0.00260 3.84380 - R4 3.72348 -0.00113 -0.00411 -0.00031 -0.00412 3.71935 - R5 4.52639 -0.00097 -0.00121 -0.02303 -0.00350 4.52289 - R6 5.09115 -0.00060 0.00021 0.02837 0.00304 5.09420 - R7 1.86051 0.00220 -0.00024 -0.00302 -0.00051 1.86000 - R8 1.83737 0.00400 0.00119 0.00958 0.00214 1.83951 - R9 3.39241 0.00036 -0.00035 -0.02803 -0.00316 3.38925 - R10 4.02369 0.00058 0.00028 0.04167 0.00448 4.02817 - R11 3.98486 -0.00103 -0.00242 -0.08172 -0.01044 3.97442 - R12 5.02995 0.00065 -0.00132 0.07260 0.00568 5.03562 - R13 1.83213 0.00059 0.00003 0.00088 0.00013 1.83226 - R14 1.86097 0.00132 -0.00062 -0.00089 -0.00072 1.86025 - R15 7.44331 0.00074 0.00020 0.05151 0.00533 7.44864 - R16 6.13940 -0.00023 -0.00039 0.04422 0.00404 6.14344 - R17 1.83635 -0.00030 -0.00035 -0.00107 -0.00045 1.83590 - R18 1.83577 0.00015 0.00019 0.00210 0.00046 1.83622 - R19 3.92079 -0.00047 -0.00061 -0.00925 -0.00155 3.91924 - R20 3.72215 0.00010 -0.00011 0.00440 0.00029 3.72243 - R21 4.83919 -0.00002 -0.00017 -0.00474 -0.00058 4.83861 - R22 1.84809 0.00055 0.00006 0.00072 0.00011 1.84821 - R23 1.83136 0.00060 0.00016 0.00129 0.00028 1.83164 - R24 4.60857 -0.00059 -0.00190 -0.00238 -0.00217 4.60639 - R25 1.84735 0.00063 -0.00001 0.00184 0.00013 1.84748 - R26 1.86909 0.00035 -0.00034 -0.00253 -0.00001 1.86908 - R27 4.03542 0.00047 0.00193 0.02015 0.00397 4.03939 - R28 1.83216 0.00148 0.00046 0.00164 0.00063 1.83279 - R29 1.83419 0.00076 0.00014 -0.00046 0.00010 1.83429 - R30 3.50117 0.00063 0.00366 0.02074 0.00574 3.50692 - R31 4.80050 -0.00024 0.00002 0.00803 0.00081 4.80132 - R32 1.87129 -0.00110 -0.00058 0.00196 -0.00040 1.87090 - R33 1.82863 0.00255 0.00072 0.00419 0.00114 1.82977 - R34 1.85418 0.00220 0.00070 0.00834 0.00153 1.85571 - R35 1.82662 0.00280 0.00132 0.01136 0.00245 1.82908 - R36 6.67101 0.00003 -0.00091 0.05433 0.00451 6.67552 - R37 5.73490 0.00105 0.00100 0.03049 0.00407 5.73897 - R38 1.84325 0.00152 0.00033 0.00314 0.00065 1.84391 - R39 1.85180 0.00105 0.00001 0.00258 0.00027 1.85207 - R40 1.85564 -0.00034 -0.00006 -0.00024 -0.00008 1.85556 - R41 1.82757 0.00284 0.00113 0.00547 0.00168 1.82925 - R42 1.85334 -0.00091 -0.00098 -0.00220 -0.00121 1.85213 - R43 1.83812 -0.00260 -0.00133 -0.00413 -0.00174 1.83638 - A1 1.83764 0.00059 -0.00145 -0.00569 -0.00204 1.83560 - A2 2.21130 -0.00061 0.00099 -0.05487 -0.00452 2.20678 - A3 1.80369 -0.00024 0.00116 -0.00871 0.00027 1.80396 - A4 3.05780 0.00072 0.00184 -0.00247 0.00167 3.05947 - A5 2.81167 -0.00076 -0.00231 -0.00983 -0.00333 2.80834 - A6 2.36329 -0.00024 0.00230 -0.01016 0.00135 2.36464 - A7 1.36980 0.00000 0.00008 0.00600 0.00058 1.37038 - A8 3.13491 0.00049 -0.00163 0.01004 -0.00083 3.13407 - A9 1.76511 0.00049 -0.00171 0.00403 -0.00141 1.76370 - A10 1.77323 -0.00022 0.00035 -0.02530 -0.00209 1.77114 - A11 2.27313 -0.00084 -0.00196 -0.01008 -0.00294 2.27020 - A12 3.14115 0.00052 0.00223 0.04912 0.00044 3.14159 - A13 2.34399 0.00026 -0.00026 -0.00093 0.00141 2.34540 - A14 0.79775 -0.00043 -0.00044 -0.01500 -0.00155 0.79619 - A15 1.84333 0.00025 0.00024 -0.00450 -0.00019 1.84315 - A16 1.44838 0.00013 -0.00023 0.00479 0.00024 1.44863 - A17 2.99126 -0.00038 -0.00005 -0.00067 -0.00014 2.99113 - A18 1.59204 -0.00014 -0.00049 -0.01509 -0.00201 1.59002 - A19 1.04559 -0.00051 -0.00202 -0.01611 -0.00362 1.04197 - A20 1.83873 -0.00013 -0.00056 -0.00324 -0.00079 1.83794 - A21 2.08525 -0.00013 -0.00059 0.00220 -0.00039 2.08485 - A22 2.05297 0.00013 0.00012 0.00372 0.00035 2.05332 - A23 2.05694 0.00000 0.00052 -0.00216 0.00022 2.05715 - A24 1.37145 0.00041 0.00103 0.01012 0.00211 1.37357 - A25 1.84420 0.00009 0.00027 0.00051 0.00031 1.84451 - A26 1.38547 -0.00087 -0.00119 -0.06267 -0.00736 1.37811 - A27 1.76506 0.00080 0.00043 0.04207 0.00475 1.76981 - A28 2.95143 -0.00036 -0.00033 0.00622 0.00066 2.95209 - A29 1.94248 0.00044 0.00078 0.01795 0.00222 1.94470 - A30 2.53184 -0.00003 -0.00066 -0.02125 -0.00267 2.52917 - A31 1.77577 -0.00043 -0.00065 -0.00272 -0.00076 1.77501 - A32 2.52273 -0.00006 -0.00018 -0.00211 -0.00043 2.52230 - A33 0.83626 -0.00044 -0.00070 -0.01342 -0.00110 0.83516 - A34 2.25178 0.00035 0.00003 0.00787 0.00168 2.25347 - A35 2.19902 0.00046 0.00100 0.00752 0.00145 2.20047 - A36 1.29056 0.00015 0.00067 0.00047 0.00065 1.29122 - A37 1.93712 -0.00006 0.00016 -0.00205 -0.00009 1.93703 - A38 1.91050 0.00045 0.00077 0.00517 0.00128 1.91177 - A39 1.54226 0.00046 0.00096 0.01171 0.00217 1.54444 - A40 0.88688 -0.00021 -0.00074 -0.02023 -0.00276 0.88413 - A41 1.52495 0.00028 0.00105 0.02736 0.00379 1.52873 - A42 2.56375 0.00110 0.00238 -0.01321 0.00103 2.56479 - A43 1.85048 -0.00009 0.00004 -0.00044 0.00000 1.85048 - A44 2.00703 0.00077 0.00180 -0.00076 0.00172 2.00874 - A45 2.26427 0.00010 -0.00017 0.01212 0.00101 2.26528 - A46 1.84325 -0.00056 0.00019 -0.00131 0.00005 1.84330 - A47 2.06224 0.00008 0.00073 -0.00198 0.00061 2.06285 - A48 1.83251 0.00039 -0.00029 0.00125 -0.00017 1.83235 - A49 2.05473 0.00023 -0.00007 0.01432 0.00134 2.05607 - A50 1.80376 -0.00007 0.00013 0.01996 0.00214 1.80590 - A51 2.38917 -0.00056 0.00046 -0.01593 -0.00111 2.38806 - A52 2.62056 -0.00028 -0.00026 -0.02456 -0.00274 2.61783 - A53 2.68299 -0.00107 -0.00102 -0.01841 -0.00288 2.68012 - A54 1.83657 -0.00173 -0.00069 -0.00313 -0.00099 1.83558 - A55 1.67113 0.00096 0.00114 -0.00292 0.00084 1.67197 - A56 2.63317 0.00033 0.00091 -0.01134 -0.00024 2.63293 - A57 1.84282 -0.00002 -0.00072 -0.00510 -0.00122 1.84159 - A58 3.09237 -0.00033 0.00026 0.00677 0.00095 3.09331 - A59 2.81405 -0.00051 -0.00071 0.00324 -0.00039 2.81366 - A60 1.86089 -0.00059 -0.00102 -0.00466 -0.00150 1.85939 - A61 1.55357 -0.00038 -0.00124 -0.01232 -0.00238 1.55120 - A62 2.55394 0.00044 0.00065 -0.00207 0.00057 2.55450 - A63 1.70484 -0.00026 -0.00117 -0.01088 -0.00223 1.70261 - A64 2.54004 0.00039 0.00065 0.00173 0.00093 2.54096 - A65 1.01872 0.00081 0.00177 0.00820 0.00258 1.02131 - A66 3.53834 0.00027 -0.00136 -0.02127 -0.00350 3.53484 - A67 3.17173 0.00014 -0.00003 0.01479 0.00147 3.17320 - A68 2.04283 0.00025 -0.00121 -0.03837 -0.00503 2.03780 - A69 3.10596 -0.00014 -0.00182 -0.00313 -0.00216 3.10381 - D1 -3.07176 -0.00070 -0.00473 0.01397 -0.00329 -3.07506 - D2 -0.97488 -0.00089 -0.00378 -0.04560 -0.00833 -0.98321 - D3 0.96765 0.00027 0.00195 0.00802 0.00273 0.97038 - D4 2.16245 0.00024 0.00843 -0.04521 0.00384 2.16629 - D5 -1.38073 0.00079 0.00092 0.08259 0.00920 -1.37153 - D6 -0.18593 0.00076 0.00740 0.02937 0.01031 -0.17562 - D7 0.83014 -0.00007 0.00544 0.04985 0.01043 0.84057 - D8 -2.12663 0.00023 -0.00050 0.03240 0.00276 -2.12387 - D9 2.94170 0.00010 0.00524 -0.00690 0.00452 2.94622 - D10 -0.01507 0.00041 -0.00070 -0.02435 -0.00315 -0.01822 - D11 2.59729 -0.00024 -0.00380 -0.03553 -0.00735 2.58994 - D12 1.97856 -0.00015 -0.00325 -0.00800 -0.00403 1.97453 - D13 -2.26799 -0.00003 -0.00264 -0.00660 -0.00330 -2.27129 - D14 -0.04983 -0.00117 -0.00562 -0.01170 -0.00677 -0.05660 - D15 -0.49338 0.00053 0.01143 -0.00635 0.01078 -0.48260 - D16 -0.52770 0.00045 0.01157 0.00316 0.01186 -0.51583 - D17 0.43807 0.00085 0.00328 0.00143 0.00348 0.44155 - D18 -3.13502 -0.00005 0.00033 -0.04757 -0.00443 -3.13946 - D19 0.00633 -0.00003 0.00028 -0.04715 -0.00445 0.00188 - D20 -1.73751 0.00008 0.00049 0.00944 0.00244 -1.73507 - D21 0.16346 0.00040 0.00556 0.03714 0.00897 0.17243 - D22 -1.77178 -0.00000 0.00064 0.01886 0.00353 -1.76826 - D23 0.12919 0.00032 0.00571 0.04656 0.01006 0.13925 - D24 2.46857 -0.00025 0.00185 0.05724 0.00856 2.47713 - D25 -1.91364 0.00007 0.00692 0.08493 0.01509 -1.89855 - D26 -1.49519 0.00051 0.00639 -0.01205 0.00509 -1.49010 - D27 1.05430 -0.00001 0.02539 -0.20058 0.00533 1.05963 - D28 3.00917 -0.00020 -0.01085 0.03498 -0.00737 3.00181 - D29 -1.26739 0.00011 0.00294 -0.02954 0.00469 -1.26270 - D30 1.68076 -0.00029 0.00253 -0.02613 0.00503 1.68579 - D31 3.11441 0.00027 -0.00006 -0.01190 -0.00143 3.11298 - D32 -0.22063 -0.00013 -0.00047 -0.00849 -0.00109 -0.22172 - D33 1.53005 -0.00037 0.00179 -0.03697 0.00434 1.53439 - D34 -1.96120 -0.00049 -0.00099 -0.06491 -0.00154 -1.96274 - D35 -1.61213 0.00032 0.00476 0.02794 0.00493 -1.60721 - D36 1.17980 0.00020 0.00197 0.00000 -0.00095 1.17885 - D37 3.02662 -0.00009 -0.00029 -0.00180 -0.00045 3.02617 - D38 -0.12300 -0.00012 -0.00099 -0.00921 -0.00190 -0.12490 - D39 2.07460 0.00030 0.00151 -0.01421 0.00008 2.07468 - D40 -1.01375 0.00039 0.00614 0.03479 0.00961 -1.00414 - D41 -1.80915 0.00028 0.00495 0.04020 0.00897 -1.80019 - D42 0.55896 0.00021 0.00518 0.06107 0.01130 0.57025 - D43 2.53465 -0.00008 0.00459 0.04375 0.00895 2.54360 - D44 -0.75701 0.00026 0.00547 0.08270 0.01375 -0.74327 - D45 1.28077 0.00019 0.00046 -0.00738 -0.00028 1.28049 - D46 -2.63430 0.00013 0.00069 0.01350 0.00205 -2.63226 - D47 -0.65861 -0.00016 0.00010 -0.00382 -0.00029 -0.65890 - D48 2.33291 0.00017 0.00098 0.03513 0.00450 2.33741 - D49 0.69880 0.00034 0.00638 0.07664 0.01404 0.71284 - D50 1.93856 0.00028 0.00164 0.01976 0.00379 1.94236 - D51 -2.07589 -0.00008 0.00065 0.01446 0.00231 -2.07359 - D52 -0.07586 -0.00008 0.00098 0.01002 0.00229 -0.07358 - D53 -2.03731 -0.00001 -0.00097 -0.01008 -0.00213 -2.03944 - D54 -2.27468 -0.00006 -0.00046 0.00293 -0.00009 -2.27477 - D55 0.01245 0.00005 -0.00113 -0.00252 -0.00153 0.01092 - D56 -0.22492 -0.00001 -0.00062 0.01049 0.00051 -0.22442 - D57 -2.04612 0.00018 0.00197 0.00618 0.00316 -2.04296 - D58 2.60111 0.00053 0.00594 0.10806 0.01617 2.61728 - D59 0.60409 0.00035 0.00151 0.03529 0.00377 0.60786 - D60 2.46646 0.00052 0.00255 0.03307 0.00409 2.47055 - D61 2.20344 -0.00023 -0.00269 -0.07591 -0.01032 2.19312 - D62 -2.21738 -0.00006 -0.00165 -0.07812 -0.01000 -2.22738 - D63 3.02778 -0.00005 -0.00076 -0.03159 -0.00420 3.02358 - D64 0.08793 0.00001 0.00096 -0.00981 -0.00014 0.08779 - D65 -0.88043 0.00009 -0.00100 0.02725 0.00370 -0.87673 - D66 -2.85454 0.00008 -0.00009 0.02666 0.00276 -2.85179 - D67 1.92908 0.00006 -0.00348 0.00343 -0.00150 1.92758 - D68 -0.04503 0.00005 -0.00257 0.00284 -0.00244 -0.04747 - D69 -1.06118 0.00013 0.00352 0.01268 0.00365 -1.05754 - D70 -0.75032 0.00014 0.00356 0.01430 0.00387 -0.74645 - D71 1.92668 0.00028 0.00418 0.02131 0.00533 1.93201 - D72 0.01166 -0.00008 0.00313 0.00165 0.00359 0.01524 - D73 0.32252 -0.00008 0.00316 0.00327 0.00381 0.32633 - D74 2.99953 0.00006 0.00378 0.01028 0.00527 3.00479 - D75 0.59681 -0.00008 -0.00170 -0.04399 -0.00613 0.59068 - D76 -0.20569 -0.00017 -0.00172 -0.02119 -0.00382 -0.20951 - D77 -1.47635 -0.00052 -0.00274 -0.04883 -0.00761 -1.48397 - D78 2.31325 0.00080 0.00035 -0.03144 -0.00279 2.31046 - D79 -0.53956 0.00015 -0.00089 0.05277 0.00437 -0.53519 - D80 -1.52759 0.00012 -0.00159 0.01626 0.00004 -1.52756 - D81 -2.50237 -0.00014 -0.00183 0.04940 0.00311 -2.49926 - D82 1.67835 0.00018 0.00859 -0.01422 0.00726 1.68561 - D83 0.38694 -0.00040 -0.00187 -0.03681 -0.00555 0.38139 - D84 -2.90180 0.00026 -0.00075 -0.03999 -0.00475 -2.90656 - D85 -0.11773 -0.00078 -0.01089 -0.04433 -0.01533 -0.13306 - D86 2.69883 -0.00045 -0.01346 -0.05881 -0.01933 2.67949 - D87 0.07148 0.00049 0.00961 0.02982 0.01259 0.08408 - D88 -3.05852 0.00006 0.00107 0.00789 0.00186 -3.05666 - D89 -1.77278 0.00002 0.00212 0.09046 0.01117 -1.76161 - D90 2.44552 -0.00016 0.00055 0.00063 0.00050 2.44602 - D91 3.06781 0.00035 0.00132 0.00493 0.00179 3.06960 - D92 2.16574 -0.00008 0.00148 0.01759 0.00338 2.16912 - Item Value Threshold Converged? - Maximum Force 0.003996 0.000450 NO - RMS Force 0.000735 0.000300 NO - Maximum Displacement 0.081018 0.001800 NO - RMS Displacement 0.021590 0.001200 NO - Predicted change in Energy=-1.737103D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:12:04 2024, MaxMem= 13421772800 cpu: 50.9 elap: 3.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.405796 3.629328 -0.957460 - 2 1 0 -0.474383 3.696629 -1.239366 - 3 1 0 -1.655498 2.706613 -1.124018 - 4 8 0 -1.638908 0.313885 -1.069422 - 5 1 0 -0.686497 0.519667 -0.930320 - 6 1 0 -1.624892 -0.659168 -1.046370 - 7 8 0 1.117439 0.178574 -0.772259 - 8 1 0 1.549697 0.478759 0.042079 - 9 1 0 0.974036 -0.788244 -0.655030 - 10 8 0 1.049922 -3.922354 1.950075 - 11 1 0 1.667590 -3.551441 2.601807 - 12 1 0 0.441889 -4.481252 2.462039 - 13 8 0 -2.524829 -2.593520 -1.247576 - 14 1 0 -1.594611 -2.761532 -0.996566 - 15 1 0 -3.060345 -2.950603 -0.522879 - 16 8 0 0.227361 -2.483129 -0.460589 - 17 1 0 0.238432 -2.686486 0.495610 - 18 1 0 0.796190 -3.205153 -0.825810 - 19 8 0 1.403028 3.985035 -1.755071 - 20 1 0 1.998827 3.443164 -1.214654 - 21 1 0 1.535811 3.696021 -2.672147 - 22 8 0 -3.190075 0.919097 1.160436 - 23 1 0 -2.660266 0.690002 0.356080 - 24 1 0 -4.116443 0.884930 0.880751 - 25 8 0 -0.697719 6.631517 1.299459 - 26 1 0 -0.105764 6.688395 0.517999 - 27 1 0 -0.646983 7.503785 1.715891 - 28 8 0 -2.609105 3.688991 1.708036 - 29 1 0 -2.131585 3.982949 0.909501 - 30 1 0 -2.802980 2.740342 1.556293 - 31 8 0 1.094055 6.681958 -0.930791 - 32 1 0 1.230893 5.749977 -1.208015 - 33 1 0 1.970740 7.010208 -0.684435 - 34 8 0 1.779922 -4.737812 -0.668644 - 35 1 0 1.811821 -4.704062 0.310362 - 36 1 0 2.701569 -4.777092 -0.974197 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.975464 0.000000 - 3 H 0.970307 1.545467 0.000000 - 4 O 3.325513 3.581614 2.393408 0.000000 - 5 H 3.191884 3.198998 2.399836 0.984268 0.000000 - 6 H 4.295009 4.509311 3.366815 0.973427 1.511194 - 7 O 4.278869 3.889576 3.768805 2.775620 1.842692 - 8 H 4.433971 4.011694 4.073866 3.380801 2.438810 - 9 H 5.026929 4.749048 4.398684 2.865988 2.131616 - 10 O 8.456489 8.399103 7.791825 5.856013 5.571658 - 11 H 8.583562 8.478041 8.005493 6.273085 5.881460 - 12 H 8.993799 9.023175 8.302062 6.308270 6.147401 - 13 O 6.329316 6.615918 5.372375 3.044602 3.629332 - 14 H 6.393769 6.559094 5.469969 3.076599 3.405192 - 15 H 6.798669 7.168421 5.859954 3.602232 4.224209 - 16 O 6.346355 6.268042 5.560461 3.417152 3.173731 - 17 H 6.686136 6.653000 5.941017 3.869878 3.628800 - 18 H 7.181657 7.029934 6.406924 4.286336 4.010432 - 19 O 2.941463 1.968198 3.374488 4.816724 4.129782 - 20 H 3.419395 2.486287 3.728916 4.800687 3.979779 - 21 H 3.405532 2.468550 3.682401 4.907790 4.249921 - 22 O 3.874854 4.566040 3.281596 2.782924 3.286139 - 23 H 3.455246 4.045163 2.695732 1.793514 2.362119 - 24 H 4.272979 5.066078 3.659765 3.204286 3.895886 - 25 O 3.822067 3.887040 4.711205 6.812481 6.505901 - 26 H 3.636613 3.489252 4.577388 6.745726 6.363025 - 27 H 4.768020 4.822631 5.665248 7.774094 7.468727 - 28 O 2.925129 3.639268 3.145626 4.477376 4.549941 - 29 H 2.034051 2.728723 2.447630 4.197726 4.179420 - 30 H 3.010212 3.761989 2.915806 3.759939 3.948943 - 31 O 3.945695 3.386355 4.837431 6.931136 6.414373 - 32 H 3.392942 2.669304 4.195279 6.148663 5.577601 - 33 H 4.786009 4.155283 5.644799 7.616988 7.017726 - 34 O 8.957748 8.749137 8.211512 6.112991 5.813156 - 35 H 9.022518 8.843076 8.306494 6.244288 5.921844 - 36 H 9.356208 9.053228 8.660965 6.690804 6.287811 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.880509 0.000000 - 8 H 3.543673 0.969589 0.000000 - 9 H 2.631395 0.984401 1.556484 0.000000 - 10 O 5.175103 4.922730 4.822864 4.076147 0.000000 - 11 H 5.702182 5.059644 4.775837 4.327038 0.971516 - 12 H 5.584697 5.712357 5.628957 4.861851 0.971688 - 13 O 2.142916 4.601799 5.263447 3.981481 4.976908 - 14 H 2.103172 4.006214 4.633027 3.257063 4.125985 - 15 H 2.754132 5.225689 5.773404 4.579246 4.894292 - 16 O 2.664736 2.823835 3.282382 1.862247 2.925623 - 17 H 3.155899 3.254031 3.455993 2.338463 2.073970 - 18 H 3.520273 3.399364 3.859043 2.429453 2.878245 - 19 O 5.589202 3.941652 3.942743 4.917145 8.739541 - 20 H 5.476202 3.410294 3.250968 4.389555 8.072595 - 21 H 5.621464 4.019582 4.209274 4.949039 8.924161 - 22 O 3.132205 4.778950 4.889791 4.852912 6.483884 - 23 H 2.204342 3.975646 4.226938 4.051630 6.130264 - 24 H 3.507970 5.533977 5.742254 5.574147 7.137560 - 25 O 7.714703 7.016216 6.669955 7.852875 10.717356 - 26 H 7.664312 6.748242 6.444116 7.644744 10.769143 - 27 H 8.672957 7.934909 7.548379 8.775346 11.553829 - 28 O 5.240411 5.688763 5.511500 6.202307 8.448647 - 29 H 5.062748 5.278044 5.155929 5.903976 8.584789 - 30 H 4.440542 5.230153 5.133556 5.621986 7.706584 - 31 O 7.829313 6.505357 6.295534 7.476253 10.988756 - 32 H 7.018459 5.589569 5.426795 6.566590 10.176456 - 33 H 8.478142 6.885278 6.585205 7.861942 11.283149 - 34 O 5.326422 4.961902 5.269795 4.030970 2.838232 - 35 H 5.478402 5.049195 5.196376 4.119162 1.969827 - 36 H 5.973339 5.206618 5.475729 4.358571 3.465528 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544806 0.000000 - 13 O 5.771632 5.111378 0.000000 - 14 H 4.920792 4.366545 0.978028 0.000000 - 15 H 5.698951 4.849563 0.969263 1.551936 0.000000 - 16 O 3.548777 3.546867 2.864627 1.919470 3.321359 - 17 H 2.688253 2.670097 3.268478 2.364798 3.462515 - 18 H 3.553563 3.544560 3.403108 2.437598 3.876780 - 19 O 8.709239 9.507145 7.678737 7.421410 8.339249 - 20 H 7.974935 8.873471 7.543614 7.173466 8.182545 - 21 H 8.964244 9.717217 7.620795 7.369335 8.361914 - 22 O 6.757231 6.636949 4.310400 4.554689 4.221961 - 23 H 6.462465 6.387510 3.656716 3.857248 3.766515 - 24 H 7.489890 7.216285 4.377513 4.814628 4.218630 - 25 O 10.534867 11.231381 9.743050 9.711103 10.035933 - 26 H 10.599117 11.350781 9.753106 9.685644 10.135249 - 27 H 11.329612 12.057507 10.689434 10.659838 10.960412 - 28 O 8.456524 8.753854 6.943536 7.067766 7.018890 - 29 H 8.606083 8.981973 6.932357 7.029187 7.140621 - 30 H 7.788815 7.968750 6.032341 6.184486 6.064326 - 31 O 10.841155 11.685626 9.961484 9.818999 10.498174 - 32 H 10.060906 10.898159 9.149916 8.970728 9.725442 - 33 H 11.065248 12.012133 10.618797 10.406539 11.160451 - 34 O 3.480796 3.414283 4.843968 3.924370 5.161739 - 35 H 2.569058 2.560483 5.068342 4.133432 5.244703 - 36 H 3.919074 4.123274 5.670798 4.745539 6.061304 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977647 0.000000 - 18 H 0.989075 1.525208 0.000000 - 19 O 6.700375 7.136599 7.275340 0.000000 - 20 H 6.231185 6.602773 6.767396 0.969871 0.000000 - 21 H 6.692154 7.242532 7.182075 0.970665 1.550035 - 22 O 5.087410 5.019650 6.070001 6.244738 6.239926 - 23 H 4.367391 4.452256 5.340054 5.641326 5.635092 - 24 H 5.657884 5.645200 6.616274 6.857315 6.952108 - 25 O 9.329004 9.399347 10.173917 4.554905 4.874189 - 26 H 9.229598 9.381225 10.025050 3.840763 4.238268 - 27 H 10.258654 10.301197 11.100645 5.350861 5.663659 - 28 O 7.130466 7.086971 8.096025 5.308292 5.462196 - 29 H 7.017973 7.090110 7.953111 4.426448 4.675865 - 30 H 6.366745 6.310761 7.346928 5.495898 5.588333 - 31 O 9.217975 9.514959 9.892153 2.836951 3.374755 - 32 H 8.327650 8.663788 8.973817 1.855780 2.431286 - 33 H 9.654684 9.920649 10.283635 3.258869 3.606345 - 34 O 2.745419 2.817732 1.827970 8.798319 8.202098 - 35 H 2.835034 2.565245 2.137550 8.940555 8.290835 - 36 H 3.412882 3.549368 2.474567 8.892179 8.253744 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.688348 0.000000 - 23 H 5.984427 0.990036 0.000000 - 24 H 7.243845 0.968271 1.560041 0.000000 - 25 O 5.420281 6.234012 6.327966 6.699720 0.000000 - 26 H 4.671842 6.573470 6.521689 7.063805 0.982001 - 27 H 6.206330 7.080534 7.233950 7.519564 0.967905 - 28 O 6.030454 2.882656 3.290036 3.289259 3.532533 - 29 H 5.134231 3.251240 3.380722 3.679431 3.036931 - 30 H 6.133363 1.903544 2.380079 2.371518 4.431628 - 31 O 3.484722 7.479142 7.187106 8.002281 2.861296 - 32 H 2.540747 6.963614 6.571975 7.525000 3.283913 - 33 H 3.888959 8.193851 7.904043 8.776254 3.346627 - 34 O 8.671975 7.749001 7.087065 8.293550 11.801430 - 35 H 8.918124 7.573738 7.006966 8.167404 11.652101 - 36 H 8.719843 8.468453 7.772260 9.054535 12.119448 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.546842 0.000000 - 28 O 4.084033 4.289829 0.000000 - 29 H 3.402450 3.905200 0.975753 0.000000 - 30 H 4.892868 5.231078 0.980076 1.553443 0.000000 - 31 O 1.881117 3.272848 5.443771 4.590869 6.075261 - 32 H 2.376217 3.892491 5.243720 4.348853 5.742076 - 33 H 2.421008 3.585757 6.142424 5.341722 6.785353 - 34 O 11.641398 12.705611 9.794037 9.687213 9.048543 - 35 H 11.554581 12.532069 9.588609 9.558954 8.846914 - 36 H 11.898116 13.010354 10.347570 10.180669 9.654805 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981919 0.000000 - 33 H 0.967996 1.552318 0.000000 - 34 O 11.443350 10.515991 11.749580 0.000000 - 35 H 11.475935 10.579692 11.757508 0.980107 0.000000 - 36 H 11.571336 10.631874 11.813489 0.971771 1.564313 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.37D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.721476 -0.488583 1.032995 - 2 1 0 2.720901 0.485649 0.984002 - 3 1 0 1.820746 -0.729900 1.301224 - 4 8 0 -0.566860 -0.895800 1.315938 - 5 1 0 -0.433119 -0.034167 0.859336 - 6 1 0 -1.538375 -0.956726 1.318683 - 7 8 0 -0.908077 1.583502 0.115646 - 8 1 0 -0.645122 1.735711 -0.805110 - 9 1 0 -1.862179 1.343452 0.082330 - 10 8 0 -5.006961 0.323907 -2.302170 - 11 1 0 -4.686389 0.709815 -3.134127 - 12 1 0 -5.521849 -0.457601 -2.563539 - 13 8 0 -3.399459 -1.865991 1.867949 - 14 1 0 -3.637415 -1.088361 1.324618 - 15 1 0 -3.719599 -2.637271 1.375903 - 16 8 0 -3.497929 0.461223 0.200476 - 17 1 0 -3.706586 0.135790 -0.697494 - 18 1 0 -4.258269 1.069190 0.375199 - 19 8 0 2.871790 2.442098 0.831219 - 20 1 0 2.284324 2.782732 0.138758 - 21 1 0 2.578552 2.855893 1.658851 - 22 8 0 0.140119 -3.062132 -0.281514 - 23 1 0 -0.123448 -2.309346 0.305015 - 24 1 0 0.176323 -3.840272 0.293583 - 25 8 0 5.650842 -0.378905 -1.419552 - 26 1 0 5.667719 0.444028 -0.883994 - 27 1 0 6.514725 -0.412019 -1.854811 - 28 8 0 2.856289 -2.512102 -1.074985 - 29 1 0 3.118176 -1.774730 -0.492069 - 30 1 0 1.925472 -2.707747 -0.838654 - 31 8 0 5.579828 2.058213 0.077922 - 32 1 0 4.641733 2.216542 0.320977 - 33 1 0 5.840756 2.820962 -0.457939 - 34 8 0 -5.860565 1.835657 -0.056834 - 35 1 0 -5.834440 1.538268 -0.990368 - 36 1 0 -5.966576 2.801415 -0.077091 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5262919 0.1494721 0.1340345 - Leave Link 202 at Mon Mar 18 18:12:05 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.6804593173 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3411 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.22D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 185 - GePol: Fraction of low-weight points (<1% of avg) = 5.42% - GePol: Cavity surface area = 421.843 Ang**2 - GePol: Cavity volume = 370.420 Ang**3 - Leave Link 301 at Mon Mar 18 18:12:05 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.36D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:12:05 2024, MaxMem= 13421772800 cpu: 10.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:12:05 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999989 0.004497 -0.000618 0.000884 Ang= 0.53 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440862187600 - Leave Link 401 at Mon Mar 18 18:12:06 2024, MaxMem= 13421772800 cpu: 24.1 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34904763. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1385. - Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1988 1017. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1385. - Iteration 1 A^-1*A deviation from orthogonality is 1.98D-14 for 2366 2350. - E= -917.242640986568 - DIIS: error= 8.73D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.242640986568 IErMin= 1 ErrMin= 8.73D-04 - ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 2.26D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - RMSDP=8.24D-05 MaxDP=2.97D-03 OVMax= 3.52D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.24D-05 CP: 1.00D+00 - E= -917.243003026001 Delta-E= -0.000362039433 Rises=F Damp=F - DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.243003026001 IErMin= 2 ErrMin= 1.19D-04 - ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 2.26D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 - Coeff-Com: -0.368D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.368D-01 0.104D+01 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.64D-05 MaxDP=6.53D-04 DE=-3.62D-04 OVMax= 7.33D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.50D-05 CP: 1.00D+00 1.08D+00 - E= -917.243001606685 Delta-E= 0.000001419316 Rises=F Damp=F - DIIS: error= 1.68D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.243003026001 IErMin= 2 ErrMin= 1.19D-04 - ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 5.40D-06 - IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 - Coeff-Com: -0.446D-01 0.634D+00 0.410D+00 - Coeff-En: 0.000D+00 0.560D+00 0.440D+00 - Coeff: -0.195D-01 0.592D+00 0.427D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=7.75D-06 MaxDP=4.62D-04 DE= 1.42D-06 OVMax= 4.48D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.06D-06 CP: 1.00D+00 1.09D+00 6.12D-01 - E= -917.243009334142 Delta-E= -0.000007727457 Rises=F Damp=F - DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.243009334142 IErMin= 4 ErrMin= 1.65D-05 - ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 5.40D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.978D-01 0.150D+00 0.764D+00 - Coeff: -0.110D-01 0.978D-01 0.150D+00 0.764D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.22D-06 MaxDP=4.80D-05 DE=-7.73D-06 OVMax= 5.08D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.38D-07 CP: 1.00D+00 1.09D+00 6.72D-01 9.65D-01 - E= -917.243009459045 Delta-E= -0.000000124902 Rises=F Damp=F - DIIS: error= 3.13D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.243009459045 IErMin= 5 ErrMin= 3.13D-06 - ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 1.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.227D-02 0.839D-02 0.416D-01 0.326D+00 0.626D+00 - Coeff: -0.227D-02 0.839D-02 0.416D-01 0.326D+00 0.626D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.16D-07 MaxDP=1.51D-05 DE=-1.25D-07 OVMax= 1.48D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.49D-07 CP: 1.00D+00 1.09D+00 6.76D-01 9.88D-01 8.16D-01 - E= -917.243009463607 Delta-E= -0.000000004562 Rises=F Damp=F - DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.243009463607 IErMin= 6 ErrMin= 1.72D-06 - ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 8.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.516D-03-0.106D-01-0.664D-03 0.600D-01 0.374D+00 0.577D+00 - Coeff: 0.516D-03-0.106D-01-0.664D-03 0.600D-01 0.374D+00 0.577D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.19D-07 MaxDP=4.83D-06 DE=-4.56D-09 OVMax= 4.99D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.72D-08 CP: 1.00D+00 1.09D+00 6.78D-01 9.95D-01 8.61D-01 - CP: 6.11D-01 - E= -917.243009465376 Delta-E= -0.000000001769 Rises=F Damp=F - DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.243009465376 IErMin= 7 ErrMin= 1.27D-07 - ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 2.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.225D-03-0.430D-02-0.630D-03 0.203D-01 0.140D+00 0.226D+00 - Coeff-Com: 0.618D+00 - Coeff: 0.225D-03-0.430D-02-0.630D-03 0.203D-01 0.140D+00 0.226D+00 - Coeff: 0.618D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.25D-08 MaxDP=6.13D-07 DE=-1.77D-09 OVMax= 7.47D-07 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.17D-08 CP: 1.00D+00 1.09D+00 6.78D-01 9.95D-01 8.63D-01 - CP: 6.21D-01 9.32D-01 - E= -917.243009465380 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 7.23D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.243009465380 IErMin= 8 ErrMin= 7.23D-08 - ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 1.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.391D-04-0.624D-03-0.241D-03 0.105D-02 0.147D-01 0.289D-01 - Coeff-Com: 0.373D+00 0.583D+00 - Coeff: 0.391D-04-0.624D-03-0.241D-03 0.105D-02 0.147D-01 0.289D-01 - Coeff: 0.373D+00 0.583D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=5.32D-09 MaxDP=2.21D-07 DE=-4.43D-12 OVMax= 2.86D-07 - - Error on total polarization charges = 0.01828 - SCF Done: E(RB3LYP) = -917.243009465 A.U. after 8 cycles - NFock= 8 Conv=0.53D-08 -V/T= 2.0094 - KE= 9.087181583485D+02 PE=-3.815332327639D+03 EE= 1.163690700508D+03 - Leave Link 502 at Mon Mar 18 18:12:20 2024, MaxMem= 13421772800 cpu: 336.7 elap: 13.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 276 - Leave Link 701 at Mon Mar 18 18:12:21 2024, MaxMem= 13421772800 cpu: 38.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:12:21 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:12:23 2024, MaxMem= 13421772800 cpu: 59.2 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.81302211D+00 4.96562918D+00-2.38726224D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001706017 -0.000144140 0.000541106 - 2 1 0.003251679 0.001024031 -0.000434656 - 3 1 -0.001468452 -0.001602156 -0.001289164 - 4 8 0.005211368 0.002849927 0.003251181 - 5 1 0.001948946 0.001971975 0.000094142 - 6 1 -0.010894407 -0.003848084 -0.003903387 - 7 8 0.000628183 0.000796117 -0.000224347 - 8 1 -0.000065597 0.000470326 0.000557793 - 9 1 -0.000010311 -0.002252193 0.000166883 - 10 8 0.000009986 0.000149139 -0.000503961 - 11 1 -0.000232552 0.000073535 0.000122622 - 12 1 0.000075706 -0.000009748 -0.000022513 - 13 8 0.000366619 0.002495525 -0.001183582 - 14 1 0.003840577 -0.002325242 0.001416945 - 15 1 -0.000264641 0.000194613 0.000476538 - 16 8 -0.000265838 -0.000191862 -0.000572689 - 17 1 0.000713708 -0.000249128 0.001051337 - 18 1 -0.000596618 0.000820154 0.000213045 - 19 8 -0.003456257 0.000407597 0.001758497 - 20 1 0.000973132 -0.001321502 -0.000075814 - 21 1 0.000712242 0.000368942 -0.000621209 - 22 8 0.002487705 0.000414679 0.000004448 - 23 1 -0.000593621 0.000459515 0.000781499 - 24 1 -0.001727623 -0.000165288 -0.000692984 - 25 8 0.000472855 -0.000257993 -0.000630449 - 26 1 0.001045501 -0.000224039 -0.000933846 - 27 1 -0.000467945 0.001365658 0.000801279 - 28 8 -0.001033252 0.001175672 0.003248169 - 29 1 0.000574546 -0.001923362 -0.001315235 - 30 1 0.000098191 -0.000761123 -0.001490523 - 31 8 -0.002484813 -0.001306891 0.000610489 - 32 1 0.000783531 0.001299710 -0.001447310 - 33 1 0.001775599 0.000718558 0.000482045 - 34 8 0.002045255 -0.000565551 -0.000333301 - 35 1 -0.000203791 0.000046685 -0.000586455 - 36 1 -0.001543591 0.000045944 0.000683406 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010894407 RMS 0.001788822 - Leave Link 716 at Mon Mar 18 18:12:23 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003191966 RMS 0.000673887 - Search for a local minimum. - Step number 44 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .67389D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 41 42 43 44 - DE= -1.93D-04 DEPred=-1.74D-04 R= 1.11D+00 - TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 2.5227D+00 2.1066D-01 - Trust test= 1.11D+00 RLast= 7.02D-02 DXMaxT set to 1.50D+00 - ITU= 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - ITU= 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 - ITU= 0 0 1 0 - Eigenvalues --- 0.00026 0.00032 0.00057 0.00188 0.00341 - Eigenvalues --- 0.00393 0.00457 0.00555 0.00584 0.00625 - Eigenvalues --- 0.00640 0.00670 0.00704 0.00820 0.00856 - Eigenvalues --- 0.00931 0.01076 0.01159 0.01271 0.01366 - Eigenvalues --- 0.01446 0.01505 0.01715 0.02018 0.02138 - Eigenvalues --- 0.02270 0.02658 0.02729 0.02898 0.03036 - Eigenvalues --- 0.03603 0.03785 0.04049 0.04226 0.04690 - Eigenvalues --- 0.04868 0.05126 0.05370 0.05688 0.05866 - Eigenvalues --- 0.06026 0.06115 0.06384 0.06703 0.06739 - Eigenvalues --- 0.07287 0.08515 0.08718 0.09143 0.09325 - Eigenvalues --- 0.09623 0.10425 0.10774 0.12061 0.12374 - Eigenvalues --- 0.12727 0.13276 0.13586 0.14039 0.14742 - Eigenvalues --- 0.15021 0.15445 0.15673 0.16009 0.16050 - Eigenvalues --- 0.16051 0.16210 0.16391 0.16965 0.17825 - Eigenvalues --- 0.18446 0.19778 0.19867 0.22729 0.24656 - Eigenvalues --- 0.28125 0.38397 0.41416 0.42207 0.43153 - Eigenvalues --- 0.43877 0.46100 0.48706 0.50143 0.50730 - Eigenvalues --- 0.51180 0.51666 0.53141 0.53237 0.53310 - Eigenvalues --- 0.53358 0.53401 0.53430 0.53670 0.53792 - Eigenvalues --- 0.54971 0.55934 0.58025 0.61025 0.64252 - Eigenvalues --- 0.66915 1.74418 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 - RFO step: Lambda=-1.11441661D-03. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.93D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3350235814D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 7.14D-04 Info= 0 Equed=N FErr= 1.53D-13 BErr= 4.69D-18 - Old DIIS coefficients: 6.95598 -5.95598 - DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 - Iteration 1 RMS(Cart)= 0.00900570 RMS(Int)= 0.48775986 - Iteration 2 RMS(Cart)= 0.00181766 RMS(Int)= 0.48698793 - Iteration 3 RMS(Cart)= 0.00176019 RMS(Int)= 0.48620062 - Iteration 4 RMS(Cart)= 0.00170290 RMS(Int)= 0.48540458 - Iteration 5 RMS(Cart)= 0.00164868 RMS(Int)= 0.48460339 - New curvilinear step failed, DQL= 5.37D+00 SP=-1.64D-01. - ITry= 1 IFail=1 DXMaxC= 6.26D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00851341 RMS(Int)= 0.48800313 - Iteration 2 RMS(Cart)= 0.00172403 RMS(Int)= 0.48731108 - Iteration 3 RMS(Cart)= 0.00166958 RMS(Int)= 0.48657646 - Iteration 4 RMS(Cart)= 0.00161760 RMS(Int)= 0.48581678 - Iteration 5 RMS(Cart)= 0.00156822 RMS(Int)= 0.48504125 - Iteration 6 RMS(Cart)= 0.00152117 RMS(Int)= 0.48425529 - Iteration 7 RMS(Cart)= 0.00147646 RMS(Int)= 0.48346201 - Iteration 8 RMS(Cart)= 0.00143352 RMS(Int)= 0.48266377 - Iteration 9 RMS(Cart)= 0.00139286 RMS(Int)= 0.48186179 - Iteration 10 RMS(Cart)= 0.00135378 RMS(Int)= 0.48105716 - Iteration 11 RMS(Cart)= 0.00131626 RMS(Int)= 0.48025057 - Iteration 12 RMS(Cart)= 0.00128032 RMS(Int)= 0.47944248 - Iteration 13 RMS(Cart)= 0.00124581 RMS(Int)= 0.47863318 - Iteration 14 RMS(Cart)= 0.00121267 RMS(Int)= 0.47782289 - Iteration 15 RMS(Cart)= 0.00118078 RMS(Int)= 0.47701172 - Iteration 16 RMS(Cart)= 0.00114995 RMS(Int)= 0.47619985 - Iteration 17 RMS(Cart)= 0.00112034 RMS(Int)= 0.47538726 - Iteration 18 RMS(Cart)= 0.00109181 RMS(Int)= 0.47457391 - Iteration 19 RMS(Cart)= 0.00106427 RMS(Int)= 0.47375981 - Iteration 20 RMS(Cart)= 0.00103760 RMS(Int)= 0.47294496 - Iteration 21 RMS(Cart)= 0.00101193 RMS(Int)= 0.47212924 - Iteration 22 RMS(Cart)= 0.00098711 RMS(Int)= 0.47131259 - Iteration 23 RMS(Cart)= 0.00096304 RMS(Int)= 0.47049498 - Iteration 24 RMS(Cart)= 0.00093986 RMS(Int)= 0.46967623 - Iteration 25 RMS(Cart)= 0.00091743 RMS(Int)= 0.46885626 - Iteration 26 RMS(Cart)= 0.00089577 RMS(Int)= 0.46803489 - Iteration 27 RMS(Cart)= 0.00087485 RMS(Int)= 0.46721198 - Iteration 28 RMS(Cart)= 0.00085458 RMS(Int)= 0.46638741 - Iteration 29 RMS(Cart)= 0.00083508 RMS(Int)= 0.46556091 - Iteration 30 RMS(Cart)= 0.00081631 RMS(Int)= 0.46473223 - Iteration 31 RMS(Cart)= 0.00079827 RMS(Int)= 0.46390106 - Iteration 32 RMS(Cart)= 0.00078109 RMS(Int)= 0.46306691 - Iteration 33 RMS(Cart)= 0.00076420 RMS(Int)= 0.46222988 - Iteration 34 RMS(Cart)= 0.00074861 RMS(Int)= 0.46138889 - Iteration 35 RMS(Cart)= 0.00073386 RMS(Int)= 0.46054333 - Iteration 36 RMS(Cart)= 0.00072075 RMS(Int)= 0.45969152 - Iteration 37 RMS(Cart)= 0.00070795 RMS(Int)= 0.45883328 - Iteration 38 RMS(Cart)= 0.00069758 RMS(Int)= 0.45796574 - Iteration 39 RMS(Cart)= 0.00068985 RMS(Int)= 0.45708550 - Iteration 40 RMS(Cart)= 0.00068652 RMS(Int)= 0.45618652 - Iteration 41 RMS(Cart)= 0.00069165 RMS(Int)= 0.45525678 - Iteration 42 RMS(Cart)= 0.00071744 RMS(Int)= 0.45426630 - Iteration 43 RMS(Cart)= 0.00081830 RMS(Int)= 0.45310545 - Iteration 44 RMS(Cart)= 0.00149817 RMS(Int)= 0.45093061 - Iteration 45 RMS(Cart)= 0.00744788 RMS(Int)= 0.44032092 - Iteration 46 RMS(Cart)= 0.01338872 RMS(Int)= 0.41244914 - Iteration 47 RMS(Cart)= 0.00401893 RMS(Int)= 0.38141559 - Iteration 48 RMS(Cart)= 0.00497257 RMS(Int)= 0.35340661 - Iteration 49 RMS(Cart)= 0.00451026 RMS(Int)= 0.33824703 - Iteration 50 RMS(Cart)= 0.00163254 RMS(Int)= 0.33436079 - Iteration 51 RMS(Cart)= 0.00127349 RMS(Int)= 0.33143720 - Iteration 52 RMS(Cart)= 0.00116366 RMS(Int)= 0.32879639 - Iteration 53 RMS(Cart)= 0.00111477 RMS(Int)= 0.32627550 - Iteration 54 RMS(Cart)= 0.00108960 RMS(Int)= 0.32380775 - Iteration 55 RMS(Cart)= 0.00107607 RMS(Int)= 0.32135400 - Iteration 56 RMS(Cart)= 0.00106934 RMS(Int)= 0.31888243 - Iteration 57 RMS(Cart)= 0.00106725 RMS(Int)= 0.31635681 - Iteration 58 RMS(Cart)= 0.00106904 RMS(Int)= 0.31372080 - Iteration 59 RMS(Cart)= 0.00107513 RMS(Int)= 0.31085632 - Iteration 60 RMS(Cart)= 0.00108784 RMS(Int)= 0.30739164 - Iteration 61 RMS(Cart)= 0.00111707 RMS(Int)= 0.29965654 - Iteration 62 RMS(Cart)= 0.00126816 RMS(Int)= 0.19152155 - Iteration 63 RMS(Cart)= 0.00230677 RMS(Int)= 0.29931701 - Iteration 64 RMS(Cart)= 0.00134480 RMS(Int)= 0.26680695 - Iteration 65 RMS(Cart)= 0.00197070 RMS(Int)= 0.22514139 - Iteration 66 RMS(Cart)= 0.00127130 RMS(Int)= 0.21901948 - Iteration 67 RMS(Cart)= 0.00139649 RMS(Int)= 0.27139632 - Iteration 68 RMS(Cart)= 0.00197218 RMS(Int)= 0.21937818 - Iteration 69 RMS(Cart)= 0.00141921 RMS(Int)= 0.26091757 - Iteration 70 RMS(Cart)= 0.00205910 RMS(Int)= 0.23090030 - Iteration 71 RMS(Cart)= 0.00108715 RMS(Int)= 0.22605768 - Iteration 72 RMS(Cart)= 0.00117561 RMS(Int)= 0.26204107 - Iteration 73 RMS(Cart)= 0.00209621 RMS(Int)= 0.22953655 - Iteration 74 RMS(Cart)= 0.00112131 RMS(Int)= 0.22369151 - Iteration 75 RMS(Cart)= 0.00125741 RMS(Int)= 0.26656166 - Iteration 76 RMS(Cart)= 0.00204525 RMS(Int)= 0.22452710 - Iteration 77 RMS(Cart)= 0.00126215 RMS(Int)= 0.20274982 - Iteration 78 RMS(Cart)= 0.00113562 RMS(Int)= 0.28915185 - Iteration 79 RMS(Cart)= 0.00159124 RMS(Int)= 0.19949480 - Iteration 80 RMS(Cart)= 0.00203738 RMS(Int)= 0.29175176 - Iteration 81 RMS(Cart)= 0.00155540 RMS(Int)= 0.17361497 - New curvilinear step failed, DQL= 7.02D+00 SP=-2.03D-01. - ITry= 2 IFail=1 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00794297 RMS(Int)= 0.48830862 - Iteration 2 RMS(Cart)= 0.05883844 RMS(Int)= 0.47977457 - Iteration 3 RMS(Cart)= 0.00934086 RMS(Int)= 0.45299033 - Iteration 4 RMS(Cart)= 0.00555216 RMS(Int)= 0.42167489 - Iteration 5 RMS(Cart)= 0.00570257 RMS(Int)= 0.39165957 - Iteration 6 RMS(Cart)= 0.00539928 RMS(Int)= 0.36361766 - Iteration 7 RMS(Cart)= 0.00508465 RMS(Int)= 0.34292957 - Iteration 8 RMS(Cart)= 0.00231419 RMS(Int)= 0.33649884 - Iteration 9 RMS(Cart)= 0.00131714 RMS(Int)= 0.33317583 - Iteration 10 RMS(Cart)= 0.00112461 RMS(Int)= 0.33038942 - Iteration 11 RMS(Cart)= 0.00105016 RMS(Int)= 0.32780122 - Iteration 12 RMS(Cart)= 0.00101307 RMS(Int)= 0.32530316 - Iteration 13 RMS(Cart)= 0.00099240 RMS(Int)= 0.32284337 - Iteration 14 RMS(Cart)= 0.00098048 RMS(Int)= 0.32038762 - Iteration 15 RMS(Cart)= 0.00097400 RMS(Int)= 0.31790474 - Iteration 16 RMS(Cart)= 0.00097144 RMS(Int)= 0.31535550 - Iteration 17 RMS(Cart)= 0.00097238 RMS(Int)= 0.31267364 - Iteration 18 RMS(Cart)= 0.00097754 RMS(Int)= 0.30970701 - Iteration 19 RMS(Cart)= 0.00098996 RMS(Int)= 0.30588970 - Iteration 20 RMS(Cart)= 0.00102312 RMS(Int)= 0.27694428 - Iteration 21 RMS(Cart)= 0.00095321 RMS(Int)= 0.21495894 - Iteration 22 RMS(Cart)= 0.00138153 RMS(Int)= 0.27350954 - Iteration 23 RMS(Cart)= 0.00170077 RMS(Int)= 0.21766989 - Iteration 24 RMS(Cart)= 0.00132362 RMS(Int)= 0.25258206 - Iteration 25 RMS(Cart)= 0.00195596 RMS(Int)= 0.23929122 - Iteration 26 RMS(Cart)= 0.00075553 RMS(Int)= 0.23589912 - Iteration 27 RMS(Cart)= 0.00079959 RMS(Int)= 0.22887281 - Iteration 28 RMS(Cart)= 0.00094051 RMS(Int)= 0.26207436 - Iteration 29 RMS(Cart)= 0.00189026 RMS(Int)= 0.22896815 - Iteration 30 RMS(Cart)= 0.00099900 RMS(Int)= 0.22003760 - Iteration 31 RMS(Cart)= 0.00118939 RMS(Int)= 0.27130697 - Iteration 32 RMS(Cart)= 0.00177380 RMS(Int)= 0.21868021 - Iteration 33 RMS(Cart)= 0.00127045 RMS(Int)= 0.26866078 - Iteration 34 RMS(Cart)= 0.00178092 RMS(Int)= 0.22279848 - Iteration 35 RMS(Cart)= 0.00118132 RMS(Int)= 0.21018424 - Iteration 36 RMS(Cart)= 0.00148871 RMS(Int)= 0.28146140 - Iteration 37 RMS(Cart)= 0.00161209 RMS(Int)= 0.20341908 - Iteration 38 RMS(Cart)= 0.00168788 RMS(Int)= 0.28805674 - Iteration 39 RMS(Cart)= 0.00147644 RMS(Int)= 0.18558902 - Iteration 40 RMS(Cart)= 0.00216072 RMS(Int)= 0.30628706 - Iteration 41 RMS(Cart)= 0.00107838 RMS(Int)= 0.30197521 - Iteration 42 RMS(Cart)= 0.00111482 RMS(Int)= 0.17949184 - Iteration 43 RMS(Cart)= 0.00137988 RMS(Int)= 0.31235666 - Iteration 44 RMS(Cart)= 0.00086455 RMS(Int)= 0.30526684 - Iteration 45 RMS(Cart)= 0.00099258 RMS(Int)= 0.18571874 - Iteration 46 RMS(Cart)= 0.00219116 RMS(Int)= 0.30545801 - Iteration 47 RMS(Cart)= 0.00106767 RMS(Int)= 0.29893944 - Iteration 48 RMS(Cart)= 0.00115992 RMS(Int)= 0.19170913 - Iteration 49 RMS(Cart)= 0.00203549 RMS(Int)= 0.29929157 - Iteration 50 RMS(Cart)= 0.00121117 RMS(Int)= 0.27988292 - Iteration 51 RMS(Cart)= 0.00156235 RMS(Int)= 0.21193307 - Iteration 52 RMS(Cart)= 0.00150359 RMS(Int)= 0.24488542 - Iteration 53 RMS(Cart)= 0.00037821 RMS(Int)= 0.24702127 - Iteration 54 RMS(Cart)= 0.00047711 RMS(Int)= 0.24150047 - Iteration 55 RMS(Cart)= 0.00206035 RMS(Int)= 0.25030514 - Iteration 56 RMS(Cart)= 0.00049751 RMS(Int)= 0.24753204 - Iteration 57 RMS(Cart)= 0.00053193 RMS(Int)= 0.24425498 - Iteration 58 RMS(Cart)= 0.00057902 RMS(Int)= 0.23817125 - Iteration 59 RMS(Cart)= 0.00069705 RMS(Int)= 0.25240788 - Iteration 60 RMS(Cart)= 0.00196746 RMS(Int)= 0.23906466 - Iteration 61 RMS(Cart)= 0.00074791 RMS(Int)= 0.23518099 - Iteration 62 RMS(Cart)= 0.00080660 RMS(Int)= 0.09720332 - SLEqS3 Cycle: 7 Max:0.548552E-01 RMS:0.749916E-02 Conv:0.482063E-01 - Iteration 63 RMS(Cart)= 0.00000279 RMS(Int)= 0.06745982 - Iteration 64 RMS(Cart)= 0.00000227 RMS(Int)= 0.03688243 - Iteration 65 RMS(Cart)= 0.00000200 RMS(Int)= 0.00828462 - SLEqS3 Cycle: 18 Max:0.483348E-01 RMS:0.735774E-02 Conv:0.135770E-01 - Iteration 66 RMS(Cart)= 0.00000069 RMS(Int)= 0.00691877 - ITry= 3 IFail=0 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84336 0.00131 0.00072 -0.00059 0.00024 1.84360 - R2 1.83361 0.00045 0.00425 0.00099 0.00522 1.83884 - R3 3.84380 -0.00066 0.00519 0.02642 0.02632 3.87012 - R4 3.71935 -0.00196 -0.00824 0.00800 -0.00184 3.71751 - R5 4.52289 -0.00073 -0.00700 -0.01839 -0.02156 4.50132 - R6 5.09420 -0.00093 0.00608 0.03622 0.03515 5.12934 - R7 1.86000 0.00278 -0.00102 -0.00296 -0.00335 1.85665 - R8 1.83951 0.00319 0.00429 0.00404 0.00752 1.84703 - R9 3.38925 0.00066 -0.00632 -0.02693 -0.02786 3.36139 - R10 4.02817 0.00098 0.00895 0.04583 0.04584 4.07401 - R11 3.97442 -0.00095 -0.02089 -0.07420 -0.07916 3.89526 - R12 5.03562 0.00077 0.01135 0.07607 0.07029 5.10591 - R13 1.83226 0.00039 0.00026 0.00077 0.00101 1.83327 - R14 1.86025 0.00156 -0.00144 0.00061 -0.00118 1.85907 - R15 7.44864 0.00052 0.01067 0.05402 0.05361 7.50225 - R16 6.14344 -0.00016 0.00808 0.04726 0.04589 6.18933 - R17 1.83590 -0.00004 -0.00090 0.00019 -0.00074 1.83516 - R18 1.83622 -0.00004 0.00092 0.00061 0.00183 1.83805 - R19 3.91924 -0.00047 -0.00311 -0.00731 -0.00909 3.91014 - R20 3.72243 0.00014 0.00057 0.00441 0.00378 3.72622 - R21 4.83861 -0.00007 -0.00115 -0.00043 -0.00106 4.83755 - R22 1.84821 0.00055 0.00023 0.00056 0.00066 1.84886 - R23 1.83164 0.00044 0.00057 0.00038 0.00087 1.83251 - R24 4.60639 -0.00062 -0.00435 0.00198 -0.00308 4.60331 - R25 1.84748 0.00062 0.00027 0.00112 0.00088 1.84837 - R26 1.86908 0.00017 -0.00002 -0.00350 0.00071 1.86979 - R27 4.03939 0.00033 0.00794 0.01165 0.01732 4.05670 - R28 1.83279 0.00118 0.00127 -0.00014 0.00122 1.83401 - R29 1.83429 0.00038 0.00020 -0.00054 -0.00026 1.83403 - R30 3.50692 0.00034 0.01149 0.01122 0.02058 3.52750 - R31 4.80132 0.00023 0.00163 0.00735 0.00744 4.80875 - R32 1.87090 -0.00090 -0.00079 0.00349 0.00200 1.87290 - R33 1.82977 0.00185 0.00228 0.00097 0.00306 1.83283 - R34 1.85571 0.00137 0.00306 0.00338 0.00577 1.86148 - R35 1.82908 0.00155 0.00490 0.00386 0.00800 1.83707 - R36 6.67552 0.00112 0.00902 0.05906 0.05620 6.73172 - R37 5.73897 0.00017 0.00813 0.03096 0.03298 5.77194 - R38 1.84391 0.00085 0.00131 0.00177 0.00281 1.84671 - R39 1.85207 0.00094 0.00054 0.00155 0.00178 1.85386 - R40 1.85556 -0.00016 -0.00016 -0.00038 -0.00047 1.85509 - R41 1.82925 0.00198 0.00335 0.00079 0.00398 1.83323 - R42 1.85213 -0.00034 -0.00241 0.00002 -0.00239 1.84974 - R43 1.83638 -0.00169 -0.00348 -0.00035 -0.00374 1.83264 - A1 1.83560 0.00036 -0.00408 -0.00415 -0.00835 1.82726 - A2 2.20678 -0.00232 -0.00905 -0.05130 -0.05046 2.15632 - A3 1.80396 0.00147 0.00054 -0.00808 -0.00723 1.79673 - A4 3.05947 -0.00092 0.00333 -0.00401 0.00003 3.05950 - A5 2.80834 -0.00070 -0.00667 -0.00406 -0.00986 2.79848 - A6 2.36464 -0.00050 0.00270 -0.01206 -0.00718 2.35746 - A7 1.37038 0.00026 0.00115 0.00563 0.00597 1.37634 - A8 3.13407 0.00098 -0.00166 0.00956 0.00606 3.14013 - A9 1.76370 0.00072 -0.00282 0.00393 0.00009 1.76379 - A10 1.77114 -0.00023 -0.00418 -0.02642 -0.02533 1.74581 - A11 2.27020 -0.00024 -0.00587 -0.00853 -0.01304 2.25716 - A12 3.14159 0.00053 0.00089 0.05372 -0.00002 3.14158 - A13 2.34540 0.00026 0.00282 -0.00314 0.01296 2.35836 - A14 0.79619 -0.00044 -0.00311 -0.01461 -0.01295 0.78324 - A15 1.84315 0.00023 -0.00037 -0.00548 -0.00476 1.83839 - A16 1.44863 0.00009 0.00049 0.00519 0.00446 1.45309 - A17 2.99113 -0.00032 -0.00027 -0.00030 -0.00072 2.99041 - A18 1.59002 -0.00006 -0.00402 -0.01528 -0.01641 1.57362 - A19 1.04197 -0.00055 -0.00724 -0.01276 -0.01767 1.02431 - A20 1.83794 -0.00007 -0.00158 -0.00123 -0.00191 1.83603 - A21 2.08485 -0.00013 -0.00079 0.00135 0.00013 2.08498 - A22 2.05332 0.00013 0.00071 0.00165 0.00110 2.05443 - A23 2.05715 -0.00004 0.00043 -0.00266 -0.00227 2.05488 - A24 1.37357 0.00031 0.00423 0.00606 0.00952 1.38309 - A25 1.84451 0.00009 0.00063 0.00047 0.00101 1.84552 - A26 1.37811 -0.00084 -0.01471 -0.06050 -0.06249 1.31563 - A27 1.76981 0.00078 0.00950 0.04022 0.04323 1.81304 - A28 2.95209 -0.00043 0.00133 0.00481 0.00653 2.95862 - A29 1.94470 0.00035 0.00445 0.01513 0.01339 1.95809 - A30 2.52917 -0.00002 -0.00535 -0.02003 -0.02013 2.50903 - A31 1.77501 -0.00033 -0.00152 -0.00015 -0.00052 1.77449 - A32 2.52230 -0.00006 -0.00086 -0.00173 -0.00257 2.51973 - A33 0.83516 -0.00041 -0.00220 -0.01282 -0.00621 0.82896 - A34 2.25347 0.00033 0.00336 0.00708 0.01437 2.26784 - A35 2.20047 0.00039 0.00291 0.00434 0.00445 2.20492 - A36 1.29122 -0.00020 0.00131 0.00087 0.00196 1.29318 - A37 1.93703 -0.00015 -0.00018 -0.00288 -0.00292 1.93411 - A38 1.91177 0.00035 0.00256 0.00269 0.00466 1.91644 - A39 1.54444 0.00011 0.00435 0.01173 0.01414 1.55857 - A40 0.88413 -0.00006 -0.00551 -0.02069 -0.02224 0.86188 - A41 1.52873 0.00045 0.00757 0.02356 0.02629 1.55503 - A42 2.56479 -0.00007 0.00207 -0.01698 -0.01195 2.55284 - A43 1.85048 0.00002 0.00000 -0.00099 -0.00073 1.84976 - A44 2.00874 0.00008 0.00343 -0.00543 -0.00102 2.00773 - A45 2.26528 -0.00004 0.00202 0.01345 0.01230 2.27758 - A46 1.84330 -0.00032 0.00010 -0.00109 -0.00076 1.84253 - A47 2.06285 -0.00027 0.00122 0.00076 0.00124 2.06408 - A48 1.83235 0.00031 -0.00033 0.00141 0.00075 1.83310 - A49 2.05607 0.00003 0.00269 0.01454 0.01423 2.07030 - A50 1.80590 -0.00001 0.00428 0.01975 0.02014 1.82604 - A51 2.38806 -0.00033 -0.00222 -0.01651 -0.01532 2.37273 - A52 2.61783 -0.00028 -0.00548 -0.02317 -0.02409 2.59373 - A53 2.68012 -0.00118 -0.00575 -0.01258 -0.01577 2.66435 - A54 1.83558 -0.00076 -0.00197 0.00020 -0.00182 1.83377 - A55 1.67197 -0.00265 0.00168 -0.00543 -0.00274 1.66923 - A56 2.63293 0.00234 -0.00047 -0.01203 -0.01018 2.62276 - A57 1.84159 0.00007 -0.00245 -0.00116 -0.00338 1.83821 - A58 3.09331 -0.00033 0.00189 0.00867 0.00867 3.10198 - A59 2.81366 -0.00020 -0.00077 0.00524 0.00277 2.81643 - A60 1.85939 -0.00029 -0.00301 -0.00031 -0.00326 1.85613 - A61 1.55120 -0.00030 -0.00475 -0.00785 -0.01039 1.54080 - A62 2.55450 0.00037 0.00113 -0.00408 -0.00144 2.55306 - A63 1.70261 -0.00024 -0.00446 -0.00808 -0.01077 1.69184 - A64 2.54096 0.00032 0.00185 -0.00049 0.00206 2.54302 - A65 1.02131 0.00067 0.00517 0.00191 0.00659 1.02790 - A66 3.53484 0.00049 -0.00699 -0.02249 -0.02524 3.50960 - A67 3.17320 0.00046 0.00294 0.01391 0.01539 3.18858 - A68 2.03780 -0.00016 -0.01006 -0.04222 -0.04406 1.99374 - A69 3.10381 -0.00051 -0.00431 -0.01076 -0.01156 3.09224 - D1 -3.07506 -0.00018 -0.00659 0.02179 0.01080 -3.06426 - D2 -0.98321 0.00060 -0.01666 -0.03185 -0.04151 -1.02472 - D3 0.97038 -0.00066 0.00547 0.00055 0.00579 0.97618 - D4 2.16629 -0.00113 0.00768 -0.06023 -0.04045 2.12584 - D5 -1.37153 0.00099 0.01841 0.06923 0.07393 -1.29760 - D6 -0.17562 0.00053 0.02062 0.00845 0.02768 -0.14794 - D7 0.84057 -0.00062 0.02086 0.03305 0.04685 0.88743 - D8 -2.12387 -0.00021 0.00553 0.01165 0.01451 -2.10936 - D9 2.94622 -0.00029 0.00904 -0.01758 -0.00469 2.94153 - D10 -0.01822 0.00012 -0.00629 -0.03898 -0.03703 -0.05525 - D11 2.58994 -0.00005 -0.01469 -0.02941 -0.03809 2.55185 - D12 1.97453 0.00009 -0.00805 -0.00244 -0.00979 1.96474 - D13 -2.27129 0.00025 -0.00660 -0.00371 -0.00958 -2.28087 - D14 -0.05660 -0.00001 -0.01354 -0.00096 -0.01409 -0.07069 - D15 -0.48260 0.00034 0.02156 -0.01771 0.00721 -0.47539 - D16 -0.51583 0.00017 0.02373 -0.00807 0.02262 -0.49321 - D17 0.44155 0.00019 0.00696 -0.01501 -0.00496 0.43658 - D18 -3.13946 0.00004 -0.00887 -0.04853 -0.04770 3.09602 - D19 0.00188 0.00008 -0.00891 -0.04814 -0.04748 -0.04560 - D20 -1.73507 -0.00002 0.00488 0.00267 0.00370 -1.73137 - D21 0.17243 0.00022 0.01794 0.01968 0.02759 0.20002 - D22 -1.76826 -0.00020 0.00706 0.01224 0.01906 -1.74920 - D23 0.13925 0.00005 0.02012 0.02925 0.04295 0.18220 - D24 2.47713 -0.00003 0.01712 0.05446 0.06312 2.54025 - D25 -1.89855 0.00021 0.03018 0.07147 0.08700 -1.81154 - D26 -1.49010 0.00030 0.01018 -0.02634 -0.01068 -1.50078 - D27 1.05963 -0.00002 0.01067 -0.08127 -0.05419 1.00545 - D28 3.00181 0.00077 -0.01474 0.04754 0.02321 3.02502 - D29 -1.26270 0.00011 0.00938 -0.04269 0.01224 -1.25046 - D30 1.68579 -0.00036 0.01007 -0.04041 0.01701 1.70281 - D31 3.11298 0.00036 -0.00286 -0.01008 -0.01166 3.10132 - D32 -0.22172 -0.00011 -0.00217 -0.00780 -0.00689 -0.22860 - D33 1.53439 -0.00044 0.00868 -0.04799 0.01116 1.54555 - D34 -1.96274 -0.00051 -0.00308 -0.07026 -0.02049 -1.98323 - D35 -1.60721 0.00026 0.00985 0.02296 0.01114 -1.59606 - D36 1.17885 0.00019 -0.00191 0.00069 -0.02051 1.15834 - D37 3.02617 -0.00006 -0.00091 0.00175 0.00112 3.02729 - D38 -0.12490 -0.00009 -0.00379 -0.00804 -0.00962 -0.13452 - D39 2.07468 -0.00040 0.00016 -0.02174 -0.01707 2.05761 - D40 -1.00414 -0.00033 0.01921 0.04310 0.05382 -0.95032 - D41 -1.80019 -0.00001 0.01793 0.03759 0.04810 -1.75209 - D42 0.57025 0.00008 0.02259 0.05711 0.06856 0.63881 - D43 2.54360 -0.00026 0.01791 0.04253 0.05183 2.59543 - D44 -0.74327 -0.00006 0.02749 0.08527 0.09560 -0.64767 - D45 1.28049 -0.00007 -0.00056 -0.02538 -0.02077 1.25973 - D46 -2.63226 0.00002 0.00410 -0.00586 -0.00031 -2.63256 - D47 -0.65890 -0.00033 -0.00059 -0.02043 -0.01704 -0.67594 - D48 2.33741 -0.00013 0.00900 0.02230 0.02673 2.36414 - D49 0.71284 0.00013 0.02807 0.07192 0.08581 0.79865 - D50 1.94236 0.00026 0.00759 0.01849 0.02355 1.96591 - D51 -2.07359 -0.00005 0.00461 0.01491 0.01792 -2.05567 - D52 -0.07358 -0.00005 0.00457 0.01331 0.01720 -0.05637 - D53 -2.03944 0.00003 -0.00426 -0.00753 -0.01128 -2.05072 - D54 -2.27477 -0.00004 -0.00018 0.00520 0.00447 -2.27030 - D55 0.01092 0.00004 -0.00306 -0.00297 -0.00641 0.00452 - D56 -0.22442 -0.00003 0.00102 0.00976 0.00934 -0.21507 - D57 -2.04296 0.00019 0.00633 -0.00008 0.01010 -2.03286 - D58 2.61728 0.00050 0.03234 0.10126 0.10951 2.72679 - D59 0.60786 0.00035 0.00755 0.03401 0.02601 0.63387 - D60 2.47055 0.00045 0.00818 0.02802 0.01877 2.48932 - D61 2.19312 -0.00021 -0.02064 -0.07644 -0.08220 2.11092 - D62 -2.22738 -0.00011 -0.02000 -0.08243 -0.08944 -2.31682 - D63 3.02358 -0.00005 -0.00840 -0.03211 -0.03619 2.98739 - D64 0.08779 -0.00002 -0.00029 -0.01364 -0.01202 0.07577 - D65 -0.87673 0.00009 0.00740 0.02585 0.04076 -0.83597 - D66 -2.85179 0.00005 0.00551 0.02399 0.02598 -2.82581 - D67 1.92758 0.00010 -0.00300 0.00691 0.01299 1.94057 - D68 -0.04747 0.00006 -0.00489 0.00505 -0.00180 -0.04928 - D69 -1.05754 0.00013 0.00729 0.01304 0.01016 -1.04738 - D70 -0.74645 0.00012 0.00775 0.01399 0.01161 -0.73484 - D71 1.93201 0.00024 0.01065 0.02042 0.02049 1.95251 - D72 0.01524 -0.00008 0.00717 0.00084 0.00970 0.02494 - D73 0.32633 -0.00010 0.00762 0.00179 0.01115 0.33748 - D74 3.00479 0.00002 0.01053 0.00821 0.02003 3.02483 - D75 0.59068 -0.00029 -0.01225 -0.04147 -0.04543 0.54525 - D76 -0.20951 -0.00007 -0.00763 -0.01991 -0.02322 -0.23273 - D77 -1.48397 -0.00064 -0.01523 -0.04255 -0.04900 -1.53297 - D78 2.31046 -0.00021 -0.00558 -0.03147 -0.03055 2.27991 - D79 -0.53519 0.00004 0.00874 0.05065 0.04898 -0.48620 - D80 -1.52756 0.00018 0.00008 0.00952 0.00791 -1.51965 - D81 -2.49926 0.00014 0.00623 0.04894 0.04538 -2.45388 - D82 1.68561 -0.00021 0.01452 -0.02485 -0.00558 1.68003 - D83 0.38139 -0.00036 -0.01109 -0.03490 -0.03886 0.34253 - D84 -2.90656 -0.00026 -0.00951 -0.04029 -0.04193 -2.94849 - D85 -0.13306 -0.00024 -0.03066 -0.02580 -0.05147 -0.18453 - D86 2.67949 -0.00005 -0.03867 -0.03213 -0.06421 2.61529 - D87 0.08408 -0.00002 0.02519 0.02288 0.04359 0.12767 - D88 -3.05666 0.00024 0.00372 0.00397 0.00679 -3.04986 - D89 -1.76161 -0.00017 0.02234 0.08814 0.09295 -1.66866 - D90 2.44602 -0.00012 0.00099 0.00089 0.00097 2.44699 - D91 3.06960 0.00025 0.00359 0.00057 0.00387 3.07347 - D92 2.16912 -0.00008 0.00676 0.01636 0.02075 2.18987 - Item Value Threshold Converged? - Maximum Force 0.003192 0.000450 NO - RMS Force 0.000674 0.000300 NO - Maximum Displacement 0.261383 0.001800 NO - RMS Displacement 0.080467 0.001200 NO - Predicted change in Energy=-4.020411D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:12:25 2024, MaxMem= 13421772800 cpu: 19.9 elap: 1.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.463231 3.647618 -0.985824 - 2 1 0 -0.535221 3.723303 -1.277102 - 3 1 0 -1.701468 2.720211 -1.159108 - 4 8 0 -1.633260 0.339718 -1.108972 - 5 1 0 -0.686557 0.559835 -0.965451 - 6 1 0 -1.603858 -0.637027 -1.088206 - 7 8 0 1.113268 0.209204 -0.744401 - 8 1 0 1.503796 0.535330 0.081594 - 9 1 0 0.983006 -0.756205 -0.607150 - 10 8 0 0.947768 -4.000270 1.976895 - 11 1 0 1.534701 -3.658737 2.671119 - 12 1 0 0.307312 -4.566844 2.440438 - 13 8 0 -2.454340 -2.483226 -1.325385 - 14 1 0 -1.541853 -2.696910 -1.044448 - 15 1 0 -3.031748 -2.822149 -0.623890 - 16 8 0 0.252443 -2.482910 -0.419405 - 17 1 0 0.222261 -2.709416 0.531642 - 18 1 0 0.825757 -3.204734 -0.778976 - 19 8 0 1.334192 4.027480 -1.808833 - 20 1 0 1.936945 3.484056 -1.276590 - 21 1 0 1.464032 3.747540 -2.728994 - 22 8 0 -3.089037 0.859257 1.188035 - 23 1 0 -2.597980 0.651690 0.352543 - 24 1 0 -4.029471 0.816818 0.954648 - 25 8 0 -0.661441 6.607672 1.326796 - 26 1 0 -0.083384 6.698608 0.534388 - 27 1 0 -0.637550 7.478830 1.757565 - 28 8 0 -2.496059 3.585435 1.762738 - 29 1 0 -2.067296 3.922133 0.951694 - 30 1 0 -2.664662 2.635235 1.586410 - 31 8 0 1.057437 6.736745 -0.976077 - 32 1 0 1.177766 5.804162 -1.258020 - 33 1 0 1.951126 7.066290 -0.792166 - 34 8 0 1.805137 -4.757532 -0.620885 - 35 1 0 1.784039 -4.753282 0.357718 - 36 1 0 2.739969 -4.809947 -0.873542 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.975589 0.000000 - 3 H 0.973072 1.542806 0.000000 - 4 O 3.314556 3.561265 2.381998 0.000000 - 5 H 3.184029 3.182383 2.394738 0.982495 0.000000 - 6 H 4.288175 4.493345 3.359405 0.977408 1.512941 - 7 O 4.303409 3.917931 3.794717 2.773691 1.846937 - 8 H 4.430459 4.020798 4.072685 3.361076 2.427870 - 9 H 5.051844 4.777012 4.426796 2.880577 2.155872 - 10 O 8.548732 8.511248 7.875140 5.917751 5.667714 - 11 H 8.703083 8.623662 8.113840 6.349229 5.996247 - 12 H 9.074772 9.124501 8.372162 6.359126 6.234637 - 13 O 6.219715 6.496642 5.260249 2.947884 3.537631 - 14 H 6.345286 6.502813 5.420685 3.038689 3.368110 - 15 H 6.667018 7.035785 5.724845 3.491199 4.129697 - 16 O 6.391224 6.314518 5.606906 3.463901 3.230818 - 17 H 6.749480 6.724970 6.003351 3.928332 3.708806 - 18 H 7.227516 7.078001 6.452623 4.326523 4.061262 - 19 O 2.940615 1.967223 3.368431 4.784890 4.101132 - 20 H 3.416503 2.483715 3.719584 4.760390 3.940893 - 21 H 3.408445 2.470949 3.679720 4.881694 4.230435 - 22 O 3.891512 4.560881 3.301148 2.768654 3.240226 - 23 H 3.471954 4.042960 2.714332 1.778774 2.323592 - 24 H 4.285376 5.063413 3.675658 3.198121 3.863663 - 25 O 3.840962 3.887904 4.730087 6.794456 6.467716 - 26 H 3.677439 3.512562 4.616683 6.748202 6.348060 - 27 H 4.783943 4.829457 5.681844 7.757280 7.435705 - 28 O 2.936867 3.620016 3.149153 4.418803 4.457753 - 29 H 2.047981 2.711885 2.456406 4.155530 4.109371 - 30 H 3.014090 3.730699 2.910813 3.687583 3.838252 - 31 O 3.987050 3.421697 4.876228 6.941143 6.418399 - 32 H 3.420473 2.695304 4.220252 6.146888 5.573533 - 33 H 4.835562 4.194359 5.688980 7.628562 7.022917 - 34 O 9.025628 8.822271 8.276630 6.167882 5.882318 - 35 H 9.106316 8.938909 8.384665 6.306168 6.006982 - 36 H 9.445100 9.149103 8.747068 6.760149 6.370564 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.866545 0.000000 - 8 H 3.521416 0.970123 0.000000 - 9 H 2.633911 0.983778 1.553594 0.000000 - 10 O 5.216996 5.015228 4.947020 4.147588 0.000000 - 11 H 5.754460 5.177292 4.929178 4.413174 0.971124 - 12 H 5.616704 5.796844 5.746991 4.925985 0.972657 - 13 O 2.046466 4.507166 5.172825 3.913287 4.978033 - 14 H 2.061281 3.947808 4.581629 3.214418 4.126193 - 15 H 2.651267 5.136611 5.686962 4.515159 4.897816 - 16 O 2.701931 2.845016 3.305550 1.884272 2.920293 - 17 H 3.202096 3.307646 3.517564 2.385501 2.069159 - 18 H 3.548488 3.426197 3.897230 2.459583 2.870991 - 19 O 5.559593 3.970020 3.974618 4.944797 8.884021 - 20 H 5.436552 3.418527 3.275250 4.397494 8.220631 - 21 H 5.597192 4.072035 4.268405 5.001732 9.079674 - 22 O 3.102563 4.670786 4.735319 4.734336 6.366561 - 23 H 2.173667 3.895182 4.112362 3.965683 6.070550 - 24 H 3.488626 5.450112 5.608787 5.480742 7.001588 - 25 O 7.694546 6.955562 6.565981 7.789161 10.748982 - 26 H 7.665259 6.721581 6.380451 7.616727 10.844819 - 27 H 8.654438 7.884964 7.456971 8.719740 11.590128 - 28 O 5.172339 5.541834 5.303605 6.047322 8.333591 - 29 H 5.016165 5.174802 4.998020 5.798378 8.538508 - 30 H 4.357359 5.058761 4.904092 5.442339 7.565187 - 31 O 7.840126 6.531890 6.306778 7.502396 11.136228 - 32 H 7.018204 5.618855 5.446233 6.595452 10.326881 - 33 H 8.489208 6.908251 6.604317 7.884346 11.451777 - 34 O 5.368259 5.016214 5.347773 4.084937 2.838483 - 35 H 5.523775 5.127462 5.303225 4.189182 1.971829 - 36 H 6.027286 5.277756 5.568878 4.426139 3.463027 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544135 0.000000 - 13 O 5.767696 5.113669 0.000000 - 14 H 4.918916 4.365833 0.978376 0.000000 - 15 H 5.692927 4.856274 0.969724 1.553172 0.000000 - 16 O 3.546560 3.538996 2.854378 1.912060 3.307992 - 17 H 2.683480 2.664728 3.265563 2.365653 3.454929 - 18 H 3.551320 3.533944 3.402671 2.435967 3.879532 - 19 O 8.898770 9.642261 7.548245 7.353458 8.208711 - 20 H 8.171028 9.016041 7.409063 7.096496 8.054945 - 21 H 9.166196 9.858500 7.493077 7.307802 8.234337 - 22 O 6.632553 6.522750 4.229931 4.474828 4.103547 - 23 H 6.405828 6.327174 3.558620 3.778903 3.634436 - 24 H 7.344172 7.071002 4.309279 4.746674 4.090148 - 25 O 10.584394 11.271579 9.638100 9.642259 9.916907 - 26 H 10.698525 11.432239 9.663657 9.638238 10.033906 - 27 H 11.384140 12.101956 10.585267 10.593145 10.840372 - 28 O 8.339677 8.647418 6.809325 6.946846 6.858578 - 29 H 8.567403 8.939679 6.809077 6.933427 6.992708 - 30 H 7.643647 7.837853 5.892490 6.050941 5.899425 - 31 O 11.027052 11.832430 9.872308 9.785440 10.402784 - 32 H 10.252415 11.045092 9.048621 8.928056 9.619531 - 33 H 11.278030 12.185306 10.530229 10.372301 11.074230 - 34 O 3.481059 3.413435 4.879747 3.953215 5.209720 - 35 H 2.571384 2.559922 5.094099 4.154069 5.280590 - 36 H 3.916960 4.118177 5.709521 4.777879 6.109533 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978114 0.000000 - 18 H 0.989449 1.525539 0.000000 - 19 O 6.744322 7.218033 7.322844 0.000000 - 20 H 6.259153 6.675998 6.798696 0.970517 0.000000 - 21 H 6.754306 7.339348 7.248730 0.970527 1.550016 - 22 O 4.991937 4.912329 5.975849 6.211587 6.182591 - 23 H 4.306568 4.391226 5.279613 5.615112 5.589446 - 24 H 5.577725 5.539899 6.538468 6.834768 6.905845 - 25 O 9.301778 9.392621 10.145410 4.524611 4.825578 - 26 H 9.237033 9.412989 10.031334 3.825589 4.206509 - 27 H 10.235602 10.297695 11.077628 5.340297 5.638469 - 28 O 7.010052 6.966349 7.975034 5.255696 5.375808 - 29 H 6.948790 7.028226 7.883985 4.381978 4.603379 - 30 H 6.223199 6.165400 7.203008 5.427417 5.485622 - 31 O 9.271458 9.602120 9.946132 2.847840 3.382873 - 32 H 8.380637 8.751966 9.028489 1.866672 2.441228 - 33 H 9.706271 10.015283 10.332501 3.263217 3.614868 - 34 O 2.761405 2.833478 1.842651 8.877469 8.268682 - 35 H 2.846804 2.578136 2.146714 9.055280 8.399290 - 36 H 3.436441 3.567300 2.499972 8.997283 8.342528 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.664512 0.000000 - 23 H 5.964905 0.991095 0.000000 - 24 H 7.234426 0.969890 1.561718 0.000000 - 25 O 5.398835 6.241534 6.338223 6.709404 0.000000 - 26 H 4.664007 6.599941 6.551449 7.095328 0.985054 - 27 H 6.202288 7.081871 7.240664 7.518790 0.972137 - 28 O 5.990346 2.848500 3.256670 3.266436 3.562271 - 29 H 5.103746 3.237441 3.366958 3.673299 3.054381 - 30 H 6.075035 1.868928 2.336948 2.359760 4.456517 - 31 O 3.489038 7.511424 7.221856 8.040514 2.876530 - 32 H 2.544683 6.974301 6.587727 7.542202 3.272550 - 33 H 3.873328 8.237214 7.946812 8.824670 3.394973 - 34 O 8.769078 7.666385 7.042349 8.221821 11.791748 - 35 H 9.049540 7.479096 6.958149 8.073365 11.661507 - 36 H 8.848802 8.388521 7.734757 8.990444 12.114995 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.553064 0.000000 - 28 O 4.125735 4.314232 0.000000 - 29 H 3.437857 3.917102 0.977238 0.000000 - 30 H 4.927550 5.253464 0.981020 1.554290 0.000000 - 31 O 1.893259 3.300980 5.482626 4.626262 6.102684 - 32 H 2.367120 3.897901 5.248306 4.353768 5.735602 - 33 H 2.456454 3.656851 6.198495 5.392076 6.826227 - 34 O 11.668090 12.702452 9.684372 9.633553 8.916517 - 35 H 11.604493 12.547837 9.477738 9.510437 8.711533 - 36 H 11.933165 13.013239 10.239551 10.133633 9.523242 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981672 0.000000 - 33 H 0.970105 1.551797 0.000000 - 34 O 11.524046 10.599478 11.825964 0.000000 - 35 H 11.589982 10.697561 11.876550 0.978840 0.000000 - 36 H 11.669084 10.735345 11.902685 0.969790 1.559813 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 4.90D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.749451 -0.516949 1.079002 - 2 1 0 2.762677 0.455896 1.007089 - 3 1 0 1.843950 -0.731116 1.363728 - 4 8 0 -0.535798 -0.832291 1.385563 - 5 1 0 -0.385926 0.006774 0.896887 - 6 1 0 -1.512341 -0.872563 1.393824 - 7 8 0 -0.867341 1.573850 0.046188 - 8 1 0 -0.581517 1.652272 -0.877551 - 9 1 0 -1.822792 1.343274 0.004157 - 10 8 0 -5.091788 0.160808 -2.258127 - 11 1 0 -4.802797 0.470889 -3.131864 - 12 1 0 -5.617555 -0.638732 -2.432389 - 13 8 0 -3.289548 -1.687630 1.998164 - 14 1 0 -3.571798 -0.957481 1.411277 - 15 1 0 -3.596094 -2.502263 1.570652 - 16 8 0 -3.495322 0.490450 0.164835 - 17 1 0 -3.732342 0.098619 -0.699455 - 18 1 0 -4.251186 1.110411 0.317573 - 19 8 0 2.939865 2.404684 0.805107 - 20 1 0 2.347378 2.734762 0.110909 - 21 1 0 2.664229 2.846551 1.624070 - 22 8 0 0.054347 -2.996300 -0.237471 - 23 1 0 -0.176104 -2.246003 0.367685 - 24 1 0 0.082488 -3.785585 0.325490 - 25 8 0 5.612071 -0.442389 -1.480849 - 26 1 0 5.672512 0.391086 -0.959317 - 27 1 0 6.473197 -0.525287 -1.924289 - 28 8 0 2.722890 -2.490366 -1.095880 - 29 1 0 3.039370 -1.773478 -0.512008 - 30 1 0 1.789722 -2.640203 -0.832923 - 31 8 0 5.650095 2.007674 0.025860 - 32 1 0 4.715323 2.165855 0.280539 - 33 1 0 5.912329 2.789402 -0.485254 - 34 8 0 -5.872062 1.865688 -0.127038 - 35 1 0 -5.879971 1.486300 -1.029329 - 36 1 0 -5.987622 2.822795 -0.232329 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5345328 0.1486069 0.1347780 - Leave Link 202 at Mon Mar 18 18:12:25 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.8613221017 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3403 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.57D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 178 - GePol: Fraction of low-weight points (<1% of avg) = 5.23% - GePol: Cavity surface area = 421.204 Ang**2 - GePol: Cavity volume = 370.445 Ang**3 - Leave Link 301 at Mon Mar 18 18:12:25 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.54D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:12:25 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:12:25 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999863 0.015695 -0.003958 0.003352 Ang= 1.89 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440391956365 - Leave Link 401 at Mon Mar 18 18:12:26 2024, MaxMem= 13421772800 cpu: 23.6 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 34741227. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 101. - Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1622 125. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 894. - Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3038 3015. - E= -917.238580646430 - DIIS: error= 2.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.238580646430 IErMin= 1 ErrMin= 2.30D-03 - ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.14D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.18D-04 MaxDP=9.39D-03 OVMax= 1.23D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.18D-04 CP: 1.00D+00 - E= -917.243524538684 Delta-E= -0.004943892254 Rises=F Damp=F - DIIS: error= 2.87D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.243524538684 IErMin= 2 ErrMin= 2.87D-04 - ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 3.14D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 - Coeff-Com: -0.384D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.383D-01 0.104D+01 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=5.99D-05 MaxDP=2.25D-03 DE=-4.94D-03 OVMax= 2.20D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.38D-05 CP: 1.00D+00 1.08D+00 - E= -917.243515181618 Delta-E= 0.000009357066 Rises=F Damp=F - DIIS: error= 4.75D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.243524538684 IErMin= 2 ErrMin= 2.87D-04 - ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 6.89D-05 - IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 - Coeff-Com: -0.442D-01 0.626D+00 0.418D+00 - Coeff-En: 0.000D+00 0.533D+00 0.467D+00 - Coeff: -0.139D-01 0.562D+00 0.452D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.83D-05 MaxDP=1.64D-03 DE= 9.36D-06 OVMax= 1.43D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.91D-05 CP: 1.00D+00 1.09D+00 6.22D-01 - E= -917.243604922422 Delta-E= -0.000089740804 Rises=F Damp=F - DIIS: error= 7.58D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.243604922422 IErMin= 4 ErrMin= 7.58D-05 - ErrMax= 7.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 6.89D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-01 0.933D-01 0.184D+00 0.734D+00 - Coeff: -0.109D-01 0.933D-01 0.184D+00 0.734D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=5.15D-06 MaxDP=2.25D-04 DE=-8.97D-05 OVMax= 2.42D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.57D-06 CP: 1.00D+00 1.09D+00 6.97D-01 9.25D-01 - E= -917.243607763590 Delta-E= -0.000002841168 Rises=F Damp=F - DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.243607763590 IErMin= 5 ErrMin= 1.03D-05 - ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.206D-02 0.487D-02 0.536D-01 0.307D+00 0.636D+00 - Coeff: -0.206D-02 0.487D-02 0.536D-01 0.307D+00 0.636D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=5.94D-05 DE=-2.84D-06 OVMax= 6.21D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 8.54D-07 CP: 1.00D+00 1.09D+00 7.02D-01 9.45D-01 8.10D-01 - E= -917.243607817643 Delta-E= -0.000000054053 Rises=F Damp=F - DIIS: error= 5.45D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.243607817643 IErMin= 6 ErrMin= 5.45D-06 - ErrMax= 5.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 1.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.512D-03-0.105D-01 0.227D-02 0.583D-01 0.378D+00 0.572D+00 - Coeff: 0.512D-03-0.105D-01 0.227D-02 0.583D-01 0.378D+00 0.572D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=4.07D-07 MaxDP=1.98D-05 DE=-5.41D-08 OVMax= 2.20D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 7.04D-01 9.51D-01 8.57D-01 - CP: 6.18D-01 - E= -917.243607839508 Delta-E= -0.000000021865 Rises=F Damp=F - DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.243607839508 IErMin= 7 ErrMin= 3.54D-07 - ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 3.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.181D-03-0.344D-02 0.238D-03 0.158D-01 0.114D+00 0.180D+00 - Coeff-Com: 0.693D+00 - Coeff: 0.181D-03-0.344D-02 0.238D-03 0.158D-01 0.114D+00 0.180D+00 - Coeff: 0.693D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.86D-08 MaxDP=2.04D-06 DE=-2.19D-08 OVMax= 2.18D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.64D-08 CP: 1.00D+00 1.09D+00 7.04D-01 9.51D-01 8.60D-01 - CP: 6.27D-01 9.81D-01 - E= -917.243607839547 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 2.63D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.243607839547 IErMin= 8 ErrMin= 2.63D-07 - ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 8.91D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D-04-0.581D-03-0.199D-03 0.108D-02 0.144D-01 0.263D-01 - Coeff-Com: 0.426D+00 0.533D+00 - Coeff: 0.365D-04-0.581D-03-0.199D-03 0.108D-02 0.144D-01 0.263D-01 - Coeff: 0.426D+00 0.533D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.75D-08 MaxDP=9.70D-07 DE=-3.84D-11 OVMax= 1.15D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 7.04D-01 9.51D-01 8.61D-01 - CP: 6.28D-01 1.03D+00 6.72D-01 - E= -917.243607839582 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 3.12D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.243607839582 IErMin= 9 ErrMin= 3.12D-08 - ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 4.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.537D-05 0.137D-03-0.832D-04-0.113D-02-0.614D-02-0.859D-02 - Coeff-Com: 0.684D-01 0.164D+00 0.784D+00 - Coeff: -0.537D-05 0.137D-03-0.832D-04-0.113D-02-0.614D-02-0.859D-02 - Coeff: 0.684D-01 0.164D+00 0.784D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.45D-09 MaxDP=1.15D-07 DE=-3.57D-11 OVMax= 1.71D-07 - - Error on total polarization charges = 0.01826 - SCF Done: E(RB3LYP) = -917.243607840 A.U. after 9 cycles - NFock= 9 Conv=0.34D-08 -V/T= 2.0094 - KE= 9.086960879270D+02 PE=-3.817740362823D+03 EE= 1.164939344954D+03 - Leave Link 502 at Mon Mar 18 18:12:41 2024, MaxMem= 13421772800 cpu: 367.8 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 274 - Leave Link 701 at Mon Mar 18 18:12:42 2024, MaxMem= 13421772800 cpu: 38.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:12:42 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:12:44 2024, MaxMem= 13421772800 cpu: 57.7 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.78021414D+00 4.63774843D+00-2.36427714D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001735679 -0.003019957 0.000090456 - 2 1 0.003304081 0.001685257 -0.000424410 - 3 1 -0.001508271 0.000660506 -0.000634171 - 4 8 0.004829599 0.000699891 0.003264826 - 5 1 0.003158073 0.001887961 0.000480489 - 6 1 -0.011974424 -0.001036576 -0.004881258 - 7 8 0.001202089 0.000654165 0.000650941 - 8 1 -0.000109422 0.000498945 0.000090501 - 9 1 -0.000362699 -0.002427069 -0.000103504 - 10 8 -0.000910107 -0.000691692 -0.000007828 - 11 1 0.000129028 0.000355250 0.000285283 - 12 1 0.000590828 0.000481096 -0.000554458 - 13 8 0.000333381 0.001928058 -0.000921342 - 14 1 0.003741077 -0.002995069 0.001832272 - 15 1 0.000033561 0.000317214 0.000204156 - 16 8 0.000381668 -0.001150879 -0.000861336 - 17 1 0.000775133 0.000081399 0.000712718 - 18 1 -0.000685141 0.001661383 0.000408216 - 19 8 -0.003068012 0.000324658 0.002261539 - 20 1 0.000640725 -0.000922460 -0.000374723 - 21 1 0.000699544 0.000306103 -0.000773463 - 22 8 0.001020065 -0.000780042 -0.000743659 - 23 1 -0.000544734 0.000759462 0.000871371 - 24 1 -0.000278077 0.000245801 -0.000040339 - 25 8 0.002656031 0.003586024 -0.001478825 - 26 1 -0.000675588 -0.000032918 0.001209734 - 27 1 -0.000440700 -0.002256686 -0.001145898 - 28 8 0.000484623 0.001531861 0.002179265 - 29 1 -0.000407005 -0.002278668 -0.000393136 - 30 1 -0.001014070 -0.000193070 -0.000981616 - 31 8 -0.000732628 -0.000984060 0.001396401 - 32 1 0.000731991 0.000968803 -0.001631524 - 33 1 -0.000192951 0.000220772 0.000226805 - 34 8 0.000188233 -0.000464841 -0.000411425 - 35 1 -0.000468892 0.000249863 0.000537448 - 36 1 0.000208669 0.000129514 -0.000339506 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011974424 RMS 0.001851396 - Leave Link 716 at Mon Mar 18 18:12:44 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006447253 RMS 0.001059430 - Search for a local minimum. - Step number 45 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10594D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 42 43 44 45 - DE= -5.98D-04 DEPred=-4.02D-04 R= 1.49D+00 - TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.5227D+00 1.2816D+00 - Trust test= 1.49D+00 RLast= 4.27D-01 DXMaxT set to 1.50D+00 - ITU= 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 - ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 - ITU= 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00031 0.00037 0.00057 0.00172 0.00342 - Eigenvalues --- 0.00390 0.00465 0.00554 0.00580 0.00623 - Eigenvalues --- 0.00643 0.00668 0.00696 0.00843 0.00860 - Eigenvalues --- 0.00926 0.01072 0.01175 0.01267 0.01333 - Eigenvalues --- 0.01449 0.01508 0.01761 0.02035 0.02155 - Eigenvalues --- 0.02400 0.02642 0.02702 0.02808 0.03139 - Eigenvalues --- 0.03623 0.03711 0.04069 0.04236 0.04564 - Eigenvalues --- 0.04730 0.05003 0.05217 0.05582 0.05818 - Eigenvalues --- 0.06017 0.06132 0.06421 0.06758 0.06856 - Eigenvalues --- 0.07244 0.08227 0.08590 0.09163 0.09337 - Eigenvalues --- 0.09553 0.10434 0.10827 0.12039 0.12298 - Eigenvalues --- 0.12794 0.13361 0.13653 0.13945 0.14790 - Eigenvalues --- 0.15019 0.15459 0.15654 0.16002 0.16019 - Eigenvalues --- 0.16102 0.16165 0.16396 0.17023 0.17845 - Eigenvalues --- 0.18450 0.19665 0.19908 0.22775 0.24561 - Eigenvalues --- 0.28258 0.38318 0.41425 0.42244 0.43792 - Eigenvalues --- 0.43871 0.46785 0.48470 0.50355 0.50642 - Eigenvalues --- 0.51375 0.51643 0.52882 0.53280 0.53349 - Eigenvalues --- 0.53366 0.53402 0.53571 0.53666 0.53864 - Eigenvalues --- 0.55097 0.56008 0.57964 0.60945 0.63814 - Eigenvalues --- 0.67228 2.25933 - RFO step: Lambda=-6.05007973D-04 EMin= 3.10534014D-04 - Quartic linear search produced a step of 0.21770. - New curvilinear step failed, DQL= 7.67D+00 SP=-7.22D-02. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.67D+00 SP=-7.66D-02. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.01D+00 SP=-4.38D-02. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.67D+00 SP=-7.53D-02. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.68D+00 SP=-7.34D-02. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.68D+00 SP=-2.45D-02. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00208783 RMS(Int)= 0.49028392 - Iteration 2 RMS(Cart)= 0.01900285 RMS(Int)= 0.48361034 - Iteration 3 RMS(Cart)= 0.00248631 RMS(Int)= 0.45229722 - Iteration 4 RMS(Cart)= 0.00160455 RMS(Int)= 0.42116892 - Iteration 5 RMS(Cart)= 0.00135832 RMS(Int)= 0.39037812 - Iteration 6 RMS(Cart)= 0.00143007 RMS(Int)= 0.36127552 - Iteration 7 RMS(Cart)= 0.00153527 RMS(Int)= 0.34043001 - Iteration 8 RMS(Cart)= 0.00062749 RMS(Int)= 0.33506100 - Iteration 9 RMS(Cart)= 0.00040493 RMS(Int)= 0.33197411 - Iteration 10 RMS(Cart)= 0.00039148 RMS(Int)= 0.32937132 - Iteration 11 RMS(Cart)= 0.00037603 RMS(Int)= 0.32686280 - Iteration 12 RMS(Cart)= 0.00036718 RMS(Int)= 0.32439561 - Iteration 13 RMS(Cart)= 0.00036177 RMS(Int)= 0.32193492 - Iteration 14 RMS(Cart)= 0.00035849 RMS(Int)= 0.31944963 - Iteration 15 RMS(Cart)= 0.00035671 RMS(Int)= 0.31690133 - Iteration 16 RMS(Cart)= 0.00035625 RMS(Int)= 0.31422631 - Iteration 17 RMS(Cart)= 0.00035734 RMS(Int)= 0.31128143 - Iteration 18 RMS(Cart)= 0.00036108 RMS(Int)= 0.30755608 - Iteration 19 RMS(Cart)= 0.00037423 RMS(Int)= 0.29021219 - Iteration 20 RMS(Cart)= 0.00049691 RMS(Int)= 0.20143281 - Iteration 21 RMS(Cart)= 0.00061964 RMS(Int)= 0.28552740 - Iteration 22 RMS(Cart)= 0.00060360 RMS(Int)= 0.20546436 - Iteration 23 RMS(Cart)= 0.00057851 RMS(Int)= 0.28138339 - Iteration 24 RMS(Cart)= 0.00065912 RMS(Int)= 0.20979448 - Iteration 25 RMS(Cart)= 0.00053332 RMS(Int)= 0.26246626 - Iteration 26 RMS(Cart)= 0.00037669 RMS(Int)= 0.22908934 - Iteration 27 RMS(Cart)= 0.00032366 RMS(Int)= 0.07527468 - Iteration 28 RMS(Cart)= 0.00000085 RMS(Int)= 0.04442333 - ITry= 7 IFail=0 DXMaxC= 9.59D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84360 0.00109 0.00005 0.00426 0.00175 1.84534 - R2 1.83884 -0.00091 0.00114 -0.00082 0.00087 1.83971 - R3 3.87012 -0.00070 0.00573 0.01908 0.01336 3.88348 - R4 3.71751 -0.00228 -0.00040 -0.01365 -0.00586 3.71165 - R5 4.50132 -0.00029 -0.00469 -0.00399 -0.00620 4.49512 - R6 5.12934 -0.00027 0.00765 0.02405 0.01726 5.14661 - R7 1.85665 0.00407 -0.00073 0.00158 -0.00007 1.85657 - R8 1.84703 0.00082 0.00164 0.00401 0.00324 1.85028 - R9 3.36139 0.00027 -0.00606 -0.00582 -0.00840 3.35299 - R10 4.07401 0.00143 0.00998 0.04731 0.02898 4.10299 - R11 3.89526 -0.00012 -0.01723 -0.02537 -0.02703 3.86823 - R12 5.10591 0.00048 0.01530 0.03447 0.02838 5.13429 - R13 1.83327 -0.00001 0.00022 0.00086 0.00062 1.83389 - R14 1.85907 0.00126 -0.00026 0.00152 0.00028 1.85935 - R15 7.50225 0.00018 0.01167 0.03735 0.02652 7.52877 - R16 6.18933 -0.00001 0.00999 0.02882 0.02151 6.21083 - R17 1.83516 0.00040 -0.00016 0.00024 -0.00006 1.83509 - R18 1.83805 -0.00072 0.00040 -0.00092 0.00018 1.83824 - R19 3.91014 -0.00042 -0.00198 -0.00286 -0.00316 3.90698 - R20 3.72622 0.00014 0.00082 0.00193 0.00149 3.72771 - R21 4.83755 -0.00022 -0.00023 0.00618 0.00239 4.83995 - R22 1.84886 0.00036 0.00014 0.00085 0.00048 1.84934 - R23 1.83251 0.00001 0.00019 -0.00001 0.00018 1.83270 - R24 4.60331 -0.00035 -0.00067 -0.00845 -0.00413 4.59918 - R25 1.84837 0.00032 0.00019 0.00024 0.00019 1.84855 - R26 1.86979 -0.00091 0.00015 -0.00353 0.00006 1.86985 - R27 4.05670 -0.00001 0.00377 0.00270 0.00486 4.06156 - R28 1.83401 0.00069 0.00027 0.00122 0.00078 1.83479 - R29 1.83403 0.00035 -0.00006 0.00162 0.00058 1.83461 - R30 3.52750 -0.00028 0.00448 0.01097 0.00892 3.53642 - R31 4.80875 0.00051 0.00162 0.00048 0.00177 4.81052 - R32 1.87290 -0.00115 0.00044 -0.00068 0.00016 1.87306 - R33 1.83283 0.00027 0.00067 0.00099 0.00106 1.83389 - R34 1.86148 -0.00138 0.00126 -0.00109 0.00082 1.86230 - R35 1.83707 -0.00254 0.00174 -0.00196 0.00095 1.83803 - R36 6.73172 0.00157 0.01223 0.03732 0.02713 6.75885 - R37 5.77194 0.00020 0.00718 0.03236 0.02015 5.79209 - R38 1.84671 -0.00034 0.00061 -0.00008 0.00060 1.84732 - R39 1.85386 0.00054 0.00039 0.00051 0.00059 1.85445 - R40 1.85509 -0.00014 -0.00010 -0.00149 -0.00070 1.85440 - R41 1.83323 -0.00006 0.00087 0.00074 0.00116 1.83440 - R42 1.84974 0.00076 -0.00052 -0.00059 -0.00076 1.84898 - R43 1.83264 0.00028 -0.00081 -0.00179 -0.00152 1.83112 - A1 1.82726 -0.00125 -0.00182 -0.00068 -0.00235 1.82491 - A2 2.15632 -0.00431 -0.01099 -0.01899 -0.01870 2.13762 - A3 1.79673 0.00606 -0.00157 0.00687 0.00078 1.79751 - A4 3.05950 -0.00270 0.00001 0.00585 0.00232 3.06181 - A5 2.79848 -0.00041 -0.00215 -0.00168 -0.00282 2.79566 - A6 2.35746 -0.00014 -0.00156 0.00042 -0.00147 2.35599 - A7 1.37634 0.00053 0.00130 0.00103 0.00182 1.37816 - A8 3.14013 0.00020 0.00132 -0.00233 0.00040 3.14053 - A9 1.76379 -0.00033 0.00002 -0.00336 -0.00142 1.76237 - A10 1.74581 -0.00002 -0.00551 -0.00935 -0.00925 1.73657 - A11 2.25716 -0.00079 -0.00284 -0.01042 -0.00714 2.25002 - A12 3.14158 0.00101 -0.00000 0.03922 0.00001 3.14159 - A13 2.35836 -0.00024 0.00282 -0.00231 0.00672 2.36507 - A14 0.78324 -0.00012 -0.00282 -0.01153 -0.00672 0.77652 - A15 1.83839 0.00085 -0.00104 -0.00194 -0.00188 1.83650 - A16 1.45309 0.00011 0.00097 0.00244 0.00186 1.45495 - A17 2.99041 -0.00097 -0.00016 -0.00204 -0.00106 2.98934 - A18 1.57362 -0.00005 -0.00357 -0.00934 -0.00733 1.56628 - A19 1.02431 -0.00106 -0.00385 -0.00880 -0.00738 1.01693 - A20 1.83603 0.00005 -0.00042 -0.00021 -0.00027 1.83576 - A21 2.08498 -0.00012 0.00003 -0.00501 -0.00204 2.08295 - A22 2.05443 0.00013 0.00024 -0.00265 -0.00115 2.05327 - A23 2.05488 -0.00006 -0.00050 0.00269 0.00038 2.05526 - A24 1.38309 -0.00016 0.00207 0.00168 0.00292 1.38601 - A25 1.84552 -0.00004 0.00022 0.00031 0.00034 1.84586 - A26 1.31563 -0.00013 -0.01360 -0.03219 -0.02626 1.28936 - A27 1.81304 0.00001 0.00941 0.01918 0.01763 1.83067 - A28 2.95862 -0.00069 0.00142 -0.00480 0.00022 2.95885 - A29 1.95809 0.00008 0.00291 0.00748 0.00490 1.96299 - A30 2.50903 -0.00001 -0.00438 -0.00826 -0.00742 2.50161 - A31 1.77449 -0.00003 -0.00011 0.00020 0.00045 1.77494 - A32 2.51973 0.00010 -0.00056 -0.00074 -0.00106 2.51867 - A33 0.82896 -0.00009 -0.00135 -0.01011 -0.00310 0.82586 - A34 2.26784 0.00001 0.00313 0.00476 0.00686 2.27470 - A35 2.20492 0.00013 0.00097 0.00210 0.00107 2.20599 - A36 1.29318 -0.00007 0.00043 0.00772 0.00349 1.29667 - A37 1.93411 -0.00002 -0.00064 -0.00128 -0.00131 1.93280 - A38 1.91644 0.00050 0.00101 0.00742 0.00396 1.92039 - A39 1.55857 -0.00053 0.00308 0.00805 0.00644 1.56502 - A40 0.86188 0.00003 -0.00484 -0.01510 -0.01094 0.85094 - A41 1.55503 0.00035 0.00572 0.01111 0.01011 1.56514 - A42 2.55284 -0.00080 -0.00260 0.00128 -0.00230 2.55054 - A43 1.84976 -0.00008 -0.00016 -0.00308 -0.00136 1.84840 - A44 2.00773 -0.00033 -0.00022 0.00231 0.00067 2.00840 - A45 2.27758 -0.00012 0.00268 0.01002 0.00651 2.28409 - A46 1.84253 0.00015 -0.00017 -0.00106 -0.00059 1.84194 - A47 2.06408 -0.00015 0.00027 0.00297 0.00142 2.06550 - A48 1.83310 0.00002 0.00016 0.00048 0.00035 1.83345 - A49 2.07030 0.00006 0.00310 0.00815 0.00634 2.07664 - A50 1.82604 0.00024 0.00438 0.01104 0.00882 1.83486 - A51 2.37273 -0.00011 -0.00334 -0.00811 -0.00656 2.36617 - A52 2.59373 -0.00026 -0.00524 -0.01098 -0.00965 2.58409 - A53 2.66435 -0.00032 -0.00343 -0.00406 -0.00503 2.65932 - A54 1.83377 0.00034 -0.00040 -0.00387 -0.00196 1.83180 - A55 1.66923 -0.00645 -0.00060 -0.00089 -0.00100 1.66823 - A56 2.62276 0.00537 -0.00222 -0.00088 -0.00262 2.62014 - A57 1.83821 0.00060 -0.00074 0.00255 0.00028 1.83850 - A58 3.10198 -0.00031 0.00189 0.00718 0.00472 3.10671 - A59 2.81643 0.00002 0.00060 -0.00022 0.00023 2.81666 - A60 1.85613 0.00050 -0.00071 0.00158 -0.00009 1.85604 - A61 1.54080 -0.00004 -0.00226 -0.00279 -0.00315 1.53765 - A62 2.55306 0.00023 -0.00031 -0.00124 -0.00057 2.55249 - A63 1.69184 -0.00015 -0.00234 -0.00401 -0.00388 1.68796 - A64 2.54302 0.00012 0.00045 0.00119 0.00114 2.54416 - A65 1.02790 0.00028 0.00143 0.00043 0.00157 1.02947 - A66 3.50960 -0.00035 -0.00549 -0.01271 -0.01067 3.49893 - A67 3.18858 0.00025 0.00335 0.00561 0.00591 3.19449 - A68 1.99374 -0.00045 -0.00959 -0.01007 -0.01366 1.98008 - A69 3.09224 -0.00028 -0.00252 -0.01317 -0.00750 3.08474 - D1 -3.06426 -0.00052 0.00235 0.00564 0.00458 -3.05968 - D2 -1.02472 0.00389 -0.00904 0.00239 -0.00789 -1.03262 - D3 0.97618 -0.00168 0.00126 -0.00350 -0.00019 0.97598 - D4 2.12584 -0.00169 -0.00881 -0.01371 -0.01430 2.11154 - D5 -1.29760 0.00070 0.01609 0.01517 0.02220 -1.27540 - D6 -0.14794 0.00069 0.00603 0.00495 0.00809 -0.13985 - D7 0.88743 -0.00149 0.01020 0.00173 0.01077 0.89819 - D8 -2.10936 -0.00110 0.00316 -0.02946 -0.00873 -2.11808 - D9 2.94153 -0.00051 -0.00102 -0.00475 -0.00282 2.93871 - D10 -0.05525 -0.00012 -0.00806 -0.03594 -0.02231 -0.07757 - D11 2.55185 0.00059 -0.00829 -0.01286 -0.01340 2.53845 - D12 1.96474 0.00059 -0.00213 0.00015 -0.00202 1.96273 - D13 -2.28087 0.00079 -0.00209 0.00012 -0.00206 -2.28293 - D14 -0.07069 0.00117 -0.00307 -0.00551 -0.00522 -0.07591 - D15 -0.47539 0.00085 0.00157 0.00218 0.00238 -0.47301 - D16 -0.49321 0.00024 0.00492 -0.00153 0.00413 -0.48909 - D17 0.43658 0.00023 -0.00108 -0.01075 -0.00540 0.43118 - D18 3.09602 -0.00001 -0.01039 -0.02379 -0.01990 3.07613 - D19 -0.04560 -0.00000 -0.01034 -0.02384 -0.01989 -0.06548 - D20 -1.73137 0.00002 0.00081 0.01078 0.29423 -1.43714 - D21 0.20002 0.00022 0.00601 0.01781 0.01270 0.21272 - D22 -1.74920 -0.00059 0.00415 0.00708 0.29598 -1.45322 - D23 0.18220 -0.00039 0.00935 0.01411 0.01445 0.19664 - D24 2.54025 -0.00014 0.01374 0.01714 0.30964 2.84989 - D25 -1.81154 0.00006 0.01894 0.02417 0.02810 -1.78344 - D26 -1.50078 -0.00023 -0.00233 -0.01051 -0.00648 -1.50726 - D27 1.00545 0.00006 -0.01180 0.05806 0.01147 1.01691 - D28 3.02502 0.00144 0.00505 0.01457 0.01084 3.03586 - D29 -1.25046 -0.00000 0.00266 -0.02982 -0.28460 -1.53506 - D30 1.70281 -0.00071 0.00370 -0.03507 -0.28463 1.41818 - D31 3.10132 0.00075 -0.00254 0.00000 -0.00306 3.09826 - D32 -0.22860 0.00004 -0.00150 -0.00524 -0.00308 -0.23169 - D33 1.54555 -0.00100 0.00243 -0.03593 0.00265 1.54820 - D34 -1.98323 -0.00086 -0.00446 -0.03698 -0.00534 -1.98858 - D35 -1.59606 0.00034 0.00243 0.01608 0.00267 -1.59340 - D36 1.15834 0.00048 -0.00447 0.01503 -0.00533 1.15301 - D37 3.02729 0.00008 0.00024 0.00764 0.00358 3.03087 - D38 -0.13452 -0.00006 -0.00209 -0.00435 -0.00358 -0.13810 - D39 2.05761 -0.00074 -0.00372 -0.01917 -0.01132 2.04629 - D40 -0.95032 -0.00065 0.01172 0.05882 0.03529 -0.91504 - D41 -1.75209 0.00000 0.01047 0.03074 0.02280 -1.72928 - D42 0.63881 0.00002 0.01493 0.03645 0.02961 0.66842 - D43 2.59543 -0.00042 0.01128 0.02739 0.02219 2.61762 - D44 -0.64767 -0.00037 0.02081 0.06030 0.04490 -0.60277 - D45 1.25973 -0.00005 -0.00452 -0.04499 -0.02248 1.23725 - D46 -2.63256 -0.00003 -0.00007 -0.03929 -0.01567 -2.64824 - D47 -0.67594 -0.00048 -0.00371 -0.04834 -0.02309 -0.69903 - D48 2.36414 -0.00042 0.00582 -0.01543 -0.00038 2.36376 - D49 0.79865 -0.00001 0.01868 0.04648 0.03736 0.83601 - D50 1.96591 0.00014 0.00513 0.01570 0.01183 1.97774 - D51 -2.05567 0.00001 0.00390 0.01276 0.00950 -2.04617 - D52 -0.05637 0.00008 0.00375 0.01817 0.01172 -0.04465 - D53 -2.05072 0.00018 -0.00246 -0.00144 -0.00339 -2.05411 - D54 -2.27030 0.00001 0.00097 0.00662 0.00380 -2.26651 - D55 0.00452 -0.00002 -0.00139 -0.00643 -0.00432 0.00019 - D56 -0.21507 -0.00019 0.00203 0.00162 0.00287 -0.21221 - D57 -2.03286 0.00019 0.00220 0.01143 0.00814 -2.02472 - D58 2.72679 0.00047 0.02384 0.07765 0.05353 2.78032 - D59 0.63387 0.00026 0.00566 0.02121 0.01094 0.64481 - D60 2.48932 0.00040 0.00409 0.01484 0.00575 2.49507 - D61 2.11092 -0.00021 -0.01790 -0.05103 -0.03847 2.07245 - D62 -2.31682 -0.00008 -0.01947 -0.05739 -0.04366 -2.36047 - D63 2.98739 0.00001 -0.00788 -0.01657 -0.01525 2.97215 - D64 0.07577 -0.00006 -0.00262 -0.01333 -0.00822 0.06755 - D65 -0.83597 -0.00024 0.00887 0.00046 0.01350 -0.82247 - D66 -2.82581 -0.00013 0.00565 -0.00084 0.00573 -2.82008 - D67 1.94057 -0.00010 0.00283 0.00063 0.00675 1.94732 - D68 -0.04928 0.00001 -0.00039 -0.00067 -0.00101 -0.05029 - D69 -1.04738 0.00008 0.00221 0.01978 0.00741 -1.03997 - D70 -0.73484 -0.00004 0.00253 0.01880 0.00742 -0.72742 - D71 1.95251 0.00004 0.00446 0.02470 0.01202 1.96453 - D72 0.02494 0.00004 0.00211 0.00902 0.00639 0.03133 - D73 0.33748 -0.00008 0.00243 0.00805 0.00640 0.34388 - D74 3.02483 0.00000 0.00436 0.01395 0.01100 3.03583 - D75 0.54525 -0.00003 -0.00989 -0.01708 -0.01672 0.52853 - D76 -0.23273 0.00002 -0.00505 -0.01274 -0.01002 -0.24274 - D77 -1.53297 -0.00058 -0.01067 -0.02344 -0.01995 -1.55292 - D78 2.27991 -0.00083 -0.00665 -0.00706 -0.00940 2.27051 - D79 -0.48620 -0.00012 0.01066 0.01233 0.01551 -0.47069 - D80 -1.51965 0.00021 0.00172 -0.01617 -0.00467 -1.52432 - D81 -2.45388 0.00023 0.00988 0.00931 0.01361 -2.44027 - D82 1.68003 -0.00020 -0.00122 -0.00046 -0.00145 1.67858 - D83 0.34253 -0.00027 -0.00846 -0.02731 -0.01934 0.32319 - D84 -2.94849 -0.00060 -0.00913 -0.02141 -0.01774 -2.96623 - D85 -0.18453 0.00010 -0.01120 -0.03062 -0.02350 -0.20803 - D86 2.61529 0.00021 -0.01398 -0.02489 -0.02390 2.59139 - D87 0.12767 -0.00077 0.00949 0.03121 0.02199 0.14966 - D88 -3.04986 0.00019 0.00148 -0.00827 -0.00186 -3.05173 - D89 -1.66866 -0.00049 0.02023 0.03771 0.03535 -1.63332 - D90 2.44699 0.00000 0.00021 0.00205 0.00077 2.44776 - D91 3.07347 -0.00011 0.00084 -0.00037 0.00063 3.07410 - D92 2.18987 -0.00015 0.00452 0.01164 0.00950 2.19937 - Item Value Threshold Converged? - Maximum Force 0.006447 0.000450 NO - RMS Force 0.001059 0.000300 NO - Maximum Displacement 0.095915 0.001800 NO - RMS Displacement 0.026324 0.001200 NO - Predicted change in Energy=-1.558699D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:12:45 2024, MaxMem= 13421772800 cpu: 13.0 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.486184 3.653291 -0.994489 - 2 1 0 -0.558095 3.732443 -1.287687 - 3 1 0 -1.719786 2.724557 -1.169564 - 4 8 0 -1.633358 0.347909 -1.120942 - 5 1 0 -0.688146 0.573489 -0.976346 - 6 1 0 -1.596754 -0.630323 -1.100785 - 7 8 0 1.112677 0.212657 -0.727808 - 8 1 0 1.482397 0.548785 0.104118 - 9 1 0 0.985725 -0.752228 -0.582933 - 10 8 0 0.915539 -4.033331 1.980674 - 11 1 0 1.491687 -3.701725 2.688564 - 12 1 0 0.265442 -4.602824 2.427105 - 13 8 0 -2.425465 -2.443248 -1.349076 - 14 1 0 -1.520228 -2.675435 -1.058652 - 15 1 0 -3.017283 -2.771393 -0.654363 - 16 8 0 0.261762 -2.486389 -0.405976 - 17 1 0 0.219309 -2.721064 0.542720 - 18 1 0 0.836584 -3.207143 -0.765380 - 19 8 0 1.306840 4.038402 -1.822647 - 20 1 0 1.910457 3.492772 -1.292897 - 21 1 0 1.438025 3.762324 -2.744110 - 22 8 0 -3.055884 0.834804 1.198270 - 23 1 0 -2.580065 0.635882 0.351829 - 24 1 0 -4.000856 0.790103 0.981929 - 25 8 0 -0.647406 6.610977 1.327539 - 26 1 0 -0.068450 6.708450 0.536023 - 27 1 0 -0.633404 7.482316 1.759515 - 28 8 0 -2.467355 3.565286 1.779009 - 29 1 0 -2.050112 3.909974 0.964933 - 30 1 0 -2.630599 2.614893 1.597026 - 31 8 0 1.050239 6.754718 -0.991124 - 32 1 0 1.160576 5.821306 -1.273127 - 33 1 0 1.949285 7.080482 -0.824116 - 34 8 0 1.818968 -4.762859 -0.609626 - 35 1 0 1.779125 -4.771299 0.367962 - 36 1 0 2.757336 -4.818577 -0.844766 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.976513 0.000000 - 3 H 0.973534 1.542502 0.000000 - 4 O 3.311073 3.555146 2.378716 0.000000 - 5 H 3.181568 3.176922 2.393472 0.982456 0.000000 - 6 H 4.286359 4.488593 3.357840 0.979124 1.513347 - 7 O 4.320088 3.936221 3.811514 2.777329 1.853358 - 8 H 4.433663 4.029442 4.075565 3.353961 2.424721 - 9 H 5.068364 4.795032 4.444318 2.891254 2.171208 - 10 O 8.585105 8.553422 7.908097 5.942404 5.704259 - 11 H 8.748078 8.676349 8.154497 6.377914 6.038270 - 12 H 9.107082 9.162672 8.400457 6.379956 6.267937 - 13 O 6.178654 6.452131 5.218852 2.910332 3.501129 - 14 H 6.329143 6.483753 5.404817 3.026101 3.354794 - 15 H 6.613358 6.982018 5.670484 3.444268 4.088617 - 16 O 6.410721 6.334307 5.627039 3.483662 3.254306 - 17 H 6.775258 6.752962 6.028831 3.952056 3.739669 - 18 H 7.246606 7.097590 6.471743 4.343435 4.081971 - 19 O 2.938560 1.964122 3.363505 4.770418 4.086785 - 20 H 3.413500 2.480165 3.712685 4.741134 3.921116 - 21 H 3.409407 2.471145 3.678033 4.870964 4.220694 - 22 O 3.900771 4.562372 3.311036 2.763944 3.225433 - 23 H 3.480503 4.045375 2.723468 1.774327 2.312423 - 24 H 4.292744 5.065681 3.684334 3.197288 3.854323 - 25 O 3.852696 3.890159 4.742339 6.796556 6.462259 - 26 H 3.699518 3.524527 4.637601 6.756549 6.348939 - 27 H 4.793036 4.832458 5.691748 7.758653 7.431003 - 28 O 2.943252 3.616329 3.155910 4.410985 4.439416 - 29 H 2.055051 2.707753 2.463820 4.148839 4.093366 - 30 H 3.017268 3.723675 2.914726 3.677099 3.816110 - 31 O 4.006532 3.436398 4.893575 6.947355 6.421042 - 32 H 3.432677 2.705068 4.230492 6.147138 5.571843 - 33 H 4.855627 4.208470 5.705742 7.632233 7.022832 - 34 O 9.050068 8.847618 8.300465 6.188695 5.907344 - 35 H 9.137409 8.973149 8.413931 6.329942 6.038324 - 36 H 9.476414 9.181950 8.777755 6.785797 6.400238 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.861948 0.000000 - 8 H 3.510450 0.970452 0.000000 - 9 H 2.636708 0.983925 1.552855 0.000000 - 10 O 5.233304 5.040154 4.983831 4.164450 0.000000 - 11 H 5.773314 5.209379 4.974564 4.433760 0.971090 - 12 H 5.629791 5.818947 5.780686 4.940266 0.972754 - 13 O 2.008757 4.467466 5.131805 3.883650 4.977742 - 14 H 2.046977 3.922081 4.556686 3.194500 4.124845 - 15 H 2.607944 5.095735 5.643225 4.483994 4.899286 - 16 O 2.716952 2.848242 3.310956 1.887525 2.918313 - 17 H 3.220310 3.319498 3.532658 2.393910 2.067485 - 18 H 3.560005 3.431132 3.908976 2.466199 2.868734 - 19 O 5.545172 3.984055 3.990071 4.958844 8.931474 - 20 H 5.416396 3.422708 3.286631 4.402181 8.267306 - 21 H 5.586210 4.095297 4.294322 5.025578 9.130652 - 22 O 3.092136 4.633977 4.677068 4.693182 6.331121 - 23 H 2.163391 3.870540 4.070939 3.938970 6.055901 - 24 H 3.483534 5.422625 5.558314 5.449181 6.959450 - 25 O 7.696391 6.947002 6.540870 7.780347 10.778250 - 26 H 7.672838 6.722177 6.366564 7.617419 10.883065 - 27 H 8.655880 7.879309 7.435778 8.712999 11.621456 - 28 O 5.162780 5.508256 5.244528 6.011943 8.320074 - 29 H 5.008694 5.151578 4.951486 5.774801 8.539491 - 30 H 4.344934 5.018736 4.838834 5.400697 7.544611 - 31 O 7.845854 6.547656 6.316638 7.518312 11.190698 - 32 H 7.018268 5.635301 5.458924 6.611981 10.380806 - 33 H 8.491611 6.919264 6.613824 7.895440 11.508793 - 34 O 5.383888 5.026785 5.369942 4.096360 2.838671 - 35 H 5.540890 5.146327 5.334881 4.205546 1.972617 - 36 H 6.046910 5.294515 5.597716 4.443237 3.462939 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544027 0.000000 - 13 O 5.764580 5.115104 0.000000 - 14 H 4.915946 4.365082 0.978628 0.000000 - 15 H 5.689595 4.860645 0.969822 1.553651 0.000000 - 16 O 3.544846 3.536334 2.848243 1.907148 3.300767 - 17 H 2.680539 2.663467 3.263573 2.364839 3.451242 - 18 H 3.550141 3.530735 3.400764 2.433779 3.880012 - 19 O 8.960734 9.685850 7.494408 7.324726 8.150842 - 20 H 8.233358 9.059976 7.351170 7.061957 7.995630 - 21 H 9.231947 9.904147 7.441894 7.282635 8.179625 - 22 O 6.594048 6.489148 4.199050 4.446764 4.054428 - 23 H 6.391739 6.312505 3.521083 3.752004 3.579539 - 24 H 7.297750 7.026628 4.286024 4.725192 4.040930 - 25 O 10.619789 11.304498 9.607536 9.627729 9.877910 - 26 H 10.744264 11.473125 9.636529 9.628497 9.999002 - 27 H 11.421992 12.136894 10.554223 10.578678 10.800380 - 28 O 8.325309 8.637490 6.774154 6.920692 6.810082 - 29 H 8.570485 8.942453 6.771924 6.909652 6.942492 - 30 H 7.621310 7.821223 5.857166 6.022718 5.850671 - 31 O 11.093790 11.886714 9.839269 9.774438 10.363634 - 32 H 10.319533 11.097544 9.009346 8.912201 9.574542 - 33 H 11.349199 12.243587 10.493591 10.357145 11.034267 - 34 O 3.480112 3.414790 4.893117 3.963482 5.230417 - 35 H 2.571342 2.561189 5.103589 4.160962 5.296254 - 36 H 3.915820 4.118401 5.723456 4.789192 6.129718 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978212 0.000000 - 18 H 0.989483 1.525918 0.000000 - 19 O 6.758109 7.243484 7.337361 0.000000 - 20 H 6.265396 6.696359 6.805904 0.970928 0.000000 - 21 H 6.774724 7.370403 7.269840 0.970836 1.549797 - 22 O 4.960918 4.878610 5.945129 6.198575 6.159159 - 23 H 4.289386 4.375160 5.262175 5.604776 5.570613 - 24 H 5.552621 5.507358 6.513976 6.825593 6.886427 - 25 O 9.305575 9.405005 10.147808 4.512304 4.809631 - 26 H 9.248863 9.433906 10.041500 3.818888 4.195427 - 27 H 10.240398 10.310997 11.081538 5.334507 5.630711 - 28 O 6.988921 6.947286 7.953347 5.238350 5.348560 - 29 H 6.938128 7.021339 7.872760 4.365343 4.577987 - 30 H 6.196842 6.140519 7.176240 5.405919 5.453761 - 31 O 9.293124 9.635018 9.966708 2.852306 3.386936 - 32 H 8.401049 8.783813 9.048517 1.871393 2.446382 - 33 H 9.723559 10.046460 10.347791 3.265586 3.618415 - 34 O 2.765624 2.838263 1.846508 8.899207 8.284363 - 35 H 2.849945 2.582059 2.149287 9.090251 8.430336 - 36 H 3.443766 3.572990 2.508448 9.028082 8.366393 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.656421 0.000000 - 23 H 5.958567 0.991179 0.000000 - 24 H 7.231797 0.970451 1.561876 0.000000 - 25 O 5.389078 6.259524 6.355229 6.726637 0.000000 - 26 H 4.659227 6.622919 6.574056 7.119655 0.985489 - 27 H 6.197724 7.097381 7.255668 7.531938 0.972641 - 28 O 5.979082 2.852921 3.260514 3.269343 3.576628 - 29 H 5.093712 3.243870 3.372895 3.679577 3.065042 - 30 H 6.059353 1.873124 2.338708 2.363432 4.469268 - 31 O 3.489665 7.529878 7.240357 8.061211 2.877300 - 32 H 2.545619 6.982230 6.597083 7.552395 3.264329 - 33 H 3.867549 8.255317 7.964341 8.845046 3.404829 - 34 O 8.796583 7.639797 7.030099 8.199926 11.798294 - 35 H 9.089778 7.449504 6.945531 8.044522 11.677544 - 36 H 8.887066 8.362310 7.724689 8.970355 12.122123 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.554018 0.000000 - 28 O 4.144784 4.325145 0.000000 - 29 H 3.455780 3.924289 0.977558 0.000000 - 30 H 4.944446 5.263743 0.981333 1.553622 0.000000 - 31 O 1.893617 3.306065 5.497233 4.640141 6.114347 - 32 H 2.360202 3.895412 5.250433 4.355528 5.735144 - 33 H 2.461634 3.675173 6.216073 5.408142 6.839499 - 34 O 11.681857 12.711068 9.666237 9.626372 8.893772 - 35 H 11.628690 12.566137 9.461623 9.507047 8.689770 - 36 H 11.948389 13.022724 10.221094 10.127891 9.499930 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981304 0.000000 - 33 H 0.970720 1.552159 0.000000 - 34 O 11.549505 10.625359 11.846000 0.000000 - 35 H 11.628734 10.736809 11.912797 0.978437 0.000000 - 36 H 11.699434 10.767555 11.926482 0.968984 1.558796 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.55D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.758921 -0.528199 1.094949 - 2 1 0 2.776537 0.444814 1.014242 - 3 1 0 1.852257 -0.733411 1.384115 - 4 8 0 -0.524981 -0.814003 1.407206 - 5 1 0 -0.369835 0.018180 0.908587 - 6 1 0 -1.503532 -0.846278 1.416189 - 7 8 0 -0.862286 1.566579 0.017021 - 8 1 0 -0.567273 1.613963 -0.906287 - 9 1 0 -1.817934 1.336865 -0.028550 - 10 8 0 -5.127866 0.107305 -2.236530 - 11 1 0 -4.850025 0.392010 -3.122399 - 12 1 0 -5.656886 -0.696065 -2.381394 - 13 8 0 -3.248345 -1.626535 2.034197 - 14 1 0 -3.549311 -0.913748 1.434977 - 15 1 0 -3.544951 -2.455434 1.627373 - 16 8 0 -3.498740 0.497433 0.153094 - 17 1 0 -3.745540 0.085750 -0.699259 - 18 1 0 -4.252581 1.121240 0.300289 - 19 8 0 2.957548 2.388326 0.795674 - 20 1 0 2.361514 2.713273 0.101517 - 21 1 0 2.688184 2.841171 1.611086 - 22 8 0 0.023491 -2.975468 -0.225779 - 23 1 0 -0.194754 -2.227930 0.387402 - 24 1 0 0.049915 -3.769511 0.331511 - 25 8 0 5.610202 -0.453691 -1.495014 - 26 1 0 5.679284 0.386107 -0.983982 - 27 1 0 6.471015 -0.551871 -1.937046 - 28 8 0 2.694999 -2.487878 -1.100115 - 29 1 0 3.022541 -1.774192 -0.517888 - 30 1 0 1.761830 -2.626766 -0.830079 - 31 8 0 5.671038 1.999462 0.007382 - 32 1 0 4.736954 2.152153 0.266478 - 33 1 0 5.929019 2.786512 -0.498875 - 34 8 0 -5.876783 1.877066 -0.147242 - 35 1 0 -5.898623 1.470403 -1.036898 - 36 1 0 -5.995374 2.829580 -0.279850 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5374116 0.1481553 0.1348058 - Leave Link 202 at Mon Mar 18 18:12:45 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 827.0190977059 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3416 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.44D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 185 - GePol: Fraction of low-weight points (<1% of avg) = 5.42% - GePol: Cavity surface area = 421.039 Ang**2 - GePol: Cavity volume = 370.406 Ang**3 - Leave Link 301 at Mon Mar 18 18:12:46 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.59D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:12:46 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:12:46 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999986 0.005039 -0.001282 0.000744 Ang= 0.60 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440232107691 - Leave Link 401 at Mon Mar 18 18:12:47 2024, MaxMem= 13421772800 cpu: 24.3 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35007168. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1351. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2032 1106. - Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3327. - Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 3053 3028. - E= -917.243192590365 - DIIS: error= 8.13D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.243192590365 IErMin= 1 ErrMin= 8.13D-04 - ErrMax= 8.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.68D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - RMSDP=1.10D-04 MaxDP=3.90D-03 OVMax= 4.52D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.10D-04 CP: 1.00D+00 - E= -917.243774113757 Delta-E= -0.000581523392 Rises=F Damp=F - DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.243774113757 IErMin= 2 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 3.68D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: -0.324D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.324D-01 0.103D+01 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.19D-05 MaxDP=1.09D-03 DE=-5.82D-04 OVMax= 9.84D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.01D-05 CP: 1.00D+00 1.08D+00 - E= -917.243771435390 Delta-E= 0.000002678367 Rises=F Damp=F - DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.243774113757 IErMin= 2 ErrMin= 1.26D-04 - ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 9.46D-06 - IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 - Coeff-Com: -0.447D-01 0.628D+00 0.417D+00 - Coeff-En: 0.000D+00 0.565D+00 0.435D+00 - Coeff: -0.186D-01 0.591D+00 0.427D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=7.75D-04 DE= 2.68D-06 OVMax= 7.54D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 6.47D-06 CP: 1.00D+00 1.09D+00 6.04D-01 - E= -917.243784683689 Delta-E= -0.000013248299 Rises=F Damp=F - DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.243784683689 IErMin= 4 ErrMin= 1.93D-05 - ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 9.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-01 0.990D-01 0.140D+00 0.772D+00 - Coeff: -0.111D-01 0.990D-01 0.140D+00 0.772D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.47D-06 MaxDP=7.75D-05 DE=-1.32D-05 OVMax= 7.62D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 9.21D-07 CP: 1.00D+00 1.09D+00 6.56D-01 9.77D-01 - E= -917.243784838663 Delta-E= -0.000000154973 Rises=F Damp=F - DIIS: error= 5.14D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.243784838663 IErMin= 5 ErrMin= 5.14D-06 - ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.22D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.245D-02 0.788D-02 0.408D-01 0.374D+00 0.580D+00 - Coeff: -0.245D-02 0.788D-02 0.408D-01 0.374D+00 0.580D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=4.23D-07 MaxDP=2.47D-05 DE=-1.55D-07 OVMax= 2.72D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.17D-07 CP: 1.00D+00 1.09D+00 6.60D-01 9.99D-01 7.59D-01 - E= -917.243784850056 Delta-E= -0.000000011393 Rises=F Damp=F - DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.243784850056 IErMin= 6 ErrMin= 2.03D-06 - ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.508D-03-0.105D-01-0.727D-03 0.677D-01 0.321D+00 0.622D+00 - Coeff: 0.508D-03-0.105D-01-0.727D-03 0.677D-01 0.321D+00 0.622D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.40D-07 MaxDP=7.05D-06 DE=-1.14D-08 OVMax= 8.37D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.90D-08 CP: 1.00D+00 1.09D+00 6.62D-01 1.01D+00 8.08D-01 - CP: 6.67D-01 - E= -917.243784852376 Delta-E= -0.000000002320 Rises=F Damp=F - DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.243784852376 IErMin= 7 ErrMin= 1.75D-07 - ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-03-0.460D-02-0.657D-03 0.256D-01 0.131D+00 0.263D+00 - Coeff-Com: 0.585D+00 - Coeff: 0.237D-03-0.460D-02-0.657D-03 0.256D-01 0.131D+00 0.263D+00 - Coeff: 0.585D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.64D-08 MaxDP=1.00D-06 DE=-2.32D-09 OVMax= 1.12D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.53D-08 CP: 1.00D+00 1.09D+00 6.62D-01 1.01D+00 8.11D-01 - CP: 6.77D-01 9.25D-01 - E= -917.243784852387 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 8.85D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.243784852387 IErMin= 8 ErrMin= 8.85D-08 - ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 2.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.363D-04-0.582D-03-0.247D-03 0.119D-02 0.115D-01 0.273D-01 - Coeff-Com: 0.344D+00 0.617D+00 - Coeff: 0.363D-04-0.582D-03-0.247D-03 0.119D-02 0.115D-01 0.273D-01 - Coeff: 0.344D+00 0.617D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=6.59D-09 MaxDP=3.62D-07 DE=-1.14D-11 OVMax= 4.39D-07 - - Error on total polarization charges = 0.01821 - SCF Done: E(RB3LYP) = -917.243784852 A.U. after 8 cycles - NFock= 8 Conv=0.66D-08 -V/T= 2.0094 - KE= 9.086891627668D+02 PE=-3.818064956329D+03 EE= 1.165112911004D+03 - Leave Link 502 at Mon Mar 18 18:13:00 2024, MaxMem= 13421772800 cpu: 334.1 elap: 13.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:13:02 2024, MaxMem= 13421772800 cpu: 42.1 elap: 1.6 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:13:02 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:13:04 2024, MaxMem= 13421772800 cpu: 57.2 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.78421938D+00 4.52007900D+00-2.35641429D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000894606 -0.003443070 -0.000093318 - 2 1 0.002547778 0.001780627 -0.000225517 - 3 1 -0.001604442 0.000959109 -0.000468576 - 4 8 0.005562878 0.000006183 0.003356033 - 5 1 0.003026165 0.001788121 0.000556557 - 6 1 -0.012522850 0.000046594 -0.005294427 - 7 8 0.001326805 0.000565468 0.001190519 - 8 1 -0.000126388 0.000476740 -0.000196472 - 9 1 -0.000522791 -0.002210142 -0.000393947 - 10 8 -0.000938843 -0.000726916 0.000069981 - 11 1 0.000153785 0.000367528 0.000304477 - 12 1 0.000651441 0.000529856 -0.000594467 - 13 8 0.000401744 0.001586332 -0.000850501 - 14 1 0.003588687 -0.003177479 0.001943827 - 15 1 0.000096423 0.000288893 0.000160245 - 16 8 0.000506777 -0.001374854 -0.000916764 - 17 1 0.000780778 0.000045367 0.000609932 - 18 1 -0.000617790 0.001872015 0.000501605 - 19 8 -0.002696908 0.000070958 0.002159205 - 20 1 0.000416673 -0.000657192 -0.000479922 - 21 1 0.000580497 0.000416676 -0.000547004 - 22 8 0.000304716 -0.000724348 -0.000744299 - 23 1 -0.000341676 0.000952973 0.000799947 - 24 1 0.000217053 0.000323506 0.000162936 - 25 8 0.002889048 0.003933070 -0.001483347 - 26 1 -0.001057739 0.000022249 0.001402962 - 27 1 -0.000394241 -0.002684997 -0.001383969 - 28 8 0.000860080 0.001263803 0.001629953 - 29 1 -0.000682419 -0.002274139 -0.000281779 - 30 1 -0.001138418 -0.000011187 -0.000740165 - 31 8 -0.000299416 -0.000594955 0.001657998 - 32 1 0.000884590 0.000633033 -0.001734870 - 33 1 -0.000736117 -0.000030574 0.000136296 - 34 8 -0.000626792 -0.000444028 -0.000474592 - 35 1 -0.000559581 0.000279435 0.000823863 - 36 1 0.000965098 0.000145344 -0.000562400 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012522850 RMS 0.001911606 - Leave Link 716 at Mon Mar 18 18:13:04 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006661885 RMS 0.001063300 - Search for a local minimum. - Step number 46 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10633D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 45 46 - DE= -1.77D-04 DEPred=-1.56D-03 R= 1.14D-01 - Trust test= 1.14D-01 RLast= 6.82D-01 DXMaxT set to 1.50D+00 - ITU= 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 - ITU= 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 - ITU= 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00005 0.00034 0.00042 0.00060 0.00293 - Eigenvalues --- 0.00342 0.00393 0.00477 0.00557 0.00583 - Eigenvalues --- 0.00637 0.00645 0.00691 0.00761 0.00868 - Eigenvalues --- 0.00944 0.01068 0.01182 0.01238 0.01338 - Eigenvalues --- 0.01440 0.01490 0.01762 0.02045 0.02172 - Eigenvalues --- 0.02488 0.02651 0.02807 0.03071 0.03330 - Eigenvalues --- 0.03674 0.03976 0.04102 0.04377 0.04648 - Eigenvalues --- 0.04863 0.05036 0.05238 0.05566 0.05875 - Eigenvalues --- 0.06135 0.06418 0.06571 0.06813 0.06889 - Eigenvalues --- 0.07736 0.08211 0.08631 0.09184 0.09335 - Eigenvalues --- 0.09618 0.10469 0.10805 0.12113 0.12326 - Eigenvalues --- 0.12795 0.13428 0.13793 0.13957 0.14808 - Eigenvalues --- 0.15025 0.15516 0.15665 0.16017 0.16055 - Eigenvalues --- 0.16120 0.16171 0.16395 0.17030 0.17970 - Eigenvalues --- 0.18443 0.19762 0.19869 0.22846 0.24653 - Eigenvalues --- 0.28271 0.38400 0.41340 0.42340 0.43876 - Eigenvalues --- 0.44059 0.46918 0.48665 0.50467 0.50812 - Eigenvalues --- 0.51618 0.51887 0.53142 0.53346 0.53347 - Eigenvalues --- 0.53382 0.53409 0.53570 0.53768 0.54543 - Eigenvalues --- 0.55962 0.56416 0.57921 0.60931 0.63762 - Eigenvalues --- 0.67012 2.25750 - RFO step: Lambda=-6.41173628D-04 EMin= 4.54171487D-05 - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.02233096 RMS(Int)= 0.09567397 - New curvilinear step failed, DQL= 5.27D+00 SP=-7.92D-02. - ITry= 1 IFail=1 DXMaxC= 8.45D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03499691 RMS(Int)= 0.07824902 - New curvilinear step failed, DQL= 5.29D+00 SP=-8.99D-02. - ITry= 2 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03519277 RMS(Int)= 0.07616227 - New curvilinear step failed, DQL= 5.29D+00 SP=-9.26D-02. - ITry= 3 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03631716 RMS(Int)= 0.07418194 - New curvilinear step failed, DQL= 5.29D+00 SP=-9.14D-02. - ITry= 4 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03681960 RMS(Int)= 0.07214228 - Iteration 2 RMS(Cart)= 0.00540044 RMS(Int)= 0.04980328 - New curvilinear step failed, DQL= 5.28D+00 SP=-1.13D-01. - ITry= 5 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03579855 RMS(Int)= 0.07015181 - New curvilinear step failed, DQL= 5.27D+00 SP=-1.02D-01. - ITry= 6 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03579169 RMS(Int)= 0.06819162 - Iteration 2 RMS(Cart)= 0.00664848 RMS(Int)= 0.04469095 - New curvilinear step failed, DQL= 5.28D+00 SP=-1.12D-01. - ITry= 7 IFail=1 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03667088 RMS(Int)= 0.06618799 - Iteration 2 RMS(Cart)= 0.00627988 RMS(Int)= 0.04264460 - Iteration 3 RMS(Cart)= 0.00470850 RMS(Int)= 0.02007969 - New curvilinear step failed, DQL= 5.35D+00 SP=-2.10D-01. - ITry= 8 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03357553 RMS(Int)= 0.06431250 - Iteration 2 RMS(Cart)= 0.00890737 RMS(Int)= 0.04090614 - Iteration 3 RMS(Cart)= 0.00378275 RMS(Int)= 0.01893020 - New curvilinear step failed, DQL= 5.33D+00 SP=-2.08D-01. - ITry= 9 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03078818 RMS(Int)= 0.06238998 - Iteration 2 RMS(Cart)= 0.01051153 RMS(Int)= 0.03907343 - Iteration 3 RMS(Cart)= 0.00542751 RMS(Int)= 0.01692797 - New curvilinear step failed, DQL= 5.37D+00 SP=-2.26D-01. - ITry=10 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01060538 RMS(Int)= 0.11547532 XScale= 19.62009982 - RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01060802 RMS(Int)= 0.11449127 XScale= 9.84248864 - RedQX1 iteration 1 Try 3 RMS(Cart)= 0.01061927 RMS(Int)= 0.11380448 XScale= 6.57705363 - RedQX1 iteration 1 Try 4 RMS(Cart)= 0.01064959 RMS(Int)= 0.11341828 XScale= 4.93611855 - RedQX1 iteration 1 Try 5 RMS(Cart)= 0.01074643 RMS(Int)= 0.11333350 XScale= 3.93484590 - RedQX1 iteration 1 Try 6 RMS(Cart)= 0.00062542 RMS(Int)= 0.11334780 XScale= 3.90676079 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.11335674 XScale= 3.90715453 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.11336700 XScale= 3.90755384 - RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.11337925 XScale= 3.90795679 - RedQX1 iteration 2 Try 4 RMS(Cart)= 0.00000689 RMS(Int)= 0.11339492 XScale= 3.90835493 - RedQX1 iteration 2 Try 5 RMS(Cart)= 0.00000864 RMS(Int)= 0.11341894 XScale= 3.90869903 - RedQX1 iteration 2 Try 6 RMS(Cart)= 0.00000433 RMS(Int)= 0.11343033 XScale= 3.90858691 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.11343087 XScale= 3.90856044 - RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.11343125 XScale= 3.90852918 - RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.11343129 XScale= 3.90849053 - RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.11343052 XScale= 3.90843850 - RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00000349 RMS(Int)= 0.11342673 XScale= 3.90835126 - RedQX1 iteration 3 Try 6 RMS(Cart)= 0.00000331 RMS(Int)= 0.11341915 XScale= 3.90830037 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.11341712 XScale= 3.90829564 - RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.11341449 XScale= 3.90829059 - RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.11341086 XScale= 3.90828524 - RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.11340515 XScale= 3.90827973 - RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00000314 RMS(Int)= 0.11339308 XScale= 3.90827542 - RedQX1 iteration 4 Try 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.11337989 XScale= 3.90828313 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.11337710 XScale= 3.90828635 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.11337359 XScale= 3.90829061 - RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.11336886 XScale= 3.90829669 - RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.11336170 XScale= 3.90830647 - RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00000306 RMS(Int)= 0.11334719 XScale= 3.90832763 - RedQX1 iteration 5 Try 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.11333235 XScale= 3.90835172 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11332934 XScale= 3.90835695 - RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11332557 XScale= 3.90836352 - RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.11332052 XScale= 3.90837232 - RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11331294 XScale= 3.90838559 - RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00000305 RMS(Int)= 0.11329771 XScale= 3.90841202 - RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.11328239 XScale= 3.90843853 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11327931 XScale= 3.90844387 - RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11327547 XScale= 3.90845051 - RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11327033 XScale= 3.90845930 - RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11326262 XScale= 3.90847234 - RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00000304 RMS(Int)= 0.11324719 XScale= 3.90849785 - RedQX1 iteration 7 Try 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.11323174 XScale= 3.90852262 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11322864 XScale= 3.90852749 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11322477 XScale= 3.90853354 - RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11321961 XScale= 3.90854151 - RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11321187 XScale= 3.90855326 - RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00000304 RMS(Int)= 0.11319639 XScale= 3.90857602 - RedQX1 iteration 8 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11318090 XScale= 3.90859783 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11317780 XScale= 3.90860208 - RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11317393 XScale= 3.90860733 - RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11316876 XScale= 3.90861423 - RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11316101 XScale= 3.90862438 - RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11314551 XScale= 3.90864390 - RedQX1 iteration 9 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11313001 XScale= 3.90866239 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11312691 XScale= 3.90866597 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11312304 XScale= 3.90867038 - RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11311787 XScale= 3.90867616 - RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11311012 XScale= 3.90868461 - RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11309463 XScale= 3.90870071 - RedQX1 iteration 10 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11307913 XScale= 3.90871579 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11307603 XScale= 3.90871867 - RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11307216 XScale= 3.90872223 - RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11306700 XScale= 3.90872686 - RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11305925 XScale= 3.90873359 - RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11304376 XScale= 3.90874625 - RedQX1 iteration 11 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11302826 XScale= 3.90875789 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11302517 XScale= 3.90876008 - RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11302130 XScale= 3.90876277 - RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11301613 XScale= 3.90876625 - RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.11300839 XScale= 3.90877126 - RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11299290 XScale= 3.90878048 - RedQX1 iteration 12 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11297742 XScale= 3.90878865 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11297432 XScale= 3.90879016 - RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11297045 XScale= 3.90879198 - RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11296529 XScale= 3.90879432 - RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11295755 XScale= 3.90879759 - RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11294207 XScale= 3.90880336 - RedQX1 iteration 13 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11292660 XScale= 3.90880808 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11292350 XScale= 3.90880890 - RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11291963 XScale= 3.90880986 - RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11291447 XScale= 3.90881104 - RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11290674 XScale= 3.90881259 - RedQX1 iteration 14 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11289127 XScale= 3.90881491 - RedQX1 iteration 14 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11287580 XScale= 3.90881618 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11287271 XScale= 3.90881631 - RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11286884 XScale= 3.90881642 - RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11286368 XScale= 3.90881645 - RedQX1 iteration 15 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11285595 XScale= 3.90881629 - RedQX1 iteration 15 Try 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.11284048 XScale= 3.90881517 - RedQX1 iteration 15 Try 6 RMS(Cart)= 0.00000303 RMS(Int)= 0.11282502 XScale= 3.90881300 - RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.11282193 XScale= 3.90881244 - RedQX1 iteration 16 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11281806 XScale= 3.90881168 - RedQX1 iteration 16 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11281291 XScale= 3.90881057 - RedQX1 iteration 16 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11280518 XScale= 3.90880868 - RedQX1 iteration 16 Try 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.11278971 XScale= 3.90880413 - RedQX1 iteration 16 Try 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.11277426 XScale= 3.90879852 - RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.11277117 XScale= 3.90879727 - RedQX1 iteration 17 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11276731 XScale= 3.90879565 - RedQX1 iteration 17 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11276216 XScale= 3.90879340 - RedQX1 iteration 17 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11275443 XScale= 3.90878979 - RedQX1 iteration 17 Try 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.11273898 XScale= 3.90878180 - RedQX1 iteration 17 Try 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.11272352 XScale= 3.90877276 - RedQX1 iteration 18 Try 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.11272043 XScale= 3.90877083 - RedQX1 iteration 18 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11271657 XScale= 3.90876835 - RedQX1 iteration 18 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11271142 XScale= 3.90876495 - RedQX1 iteration 18 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11270370 XScale= 3.90875963 - RedQX1 iteration 18 Try 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.11268825 XScale= 3.90874821 - RedQX1 iteration 18 Try 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.11267281 XScale= 3.90873574 - RedQX1 iteration 19 Try 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.11266972 XScale= 3.90873313 - RedQX1 iteration 19 Try 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.11266586 XScale= 3.90872980 - RedQX1 iteration 19 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11266071 XScale= 3.90872525 - RedQX1 iteration 19 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11265299 XScale= 3.90871822 - RedQX1 iteration 19 Try 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.11263755 XScale= 3.90870337 - RedQX1 iteration 19 Try 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.11262211 XScale= 3.90868748 - RedQX1 iteration 20 Try 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.11261902 XScale= 3.90868418 - RedQX1 iteration 20 Try 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.11261516 XScale= 3.90867999 - RedQX1 iteration 20 Try 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.11261001 XScale= 3.90867430 - RedQX1 iteration 20 Try 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.11260229 XScale= 3.90866556 - RedQX1 iteration 20 Try 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.11258686 XScale= 3.90864729 - RedQX1 iteration 20 Try 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.11257143 XScale= 3.90862797 - Old curvilinear step not converged, using linear step: - SCX= 1.95D-01 DXMaxT= 1.50D+00 SCLim= 7.50D-01 Fact= 1.00D+00 - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84534 0.00036 0.00349 0.00388 0.00738 1.85272 - R2 1.83971 -0.00140 0.00175 -0.00082 0.00100 1.84071 - R3 3.88348 -0.00091 0.02672 0.00023 0.02937 3.91285 - R4 3.71165 -0.00224 -0.01172 -0.01505 -0.02667 3.68498 - R5 4.49512 -0.00028 -0.01240 -0.00151 -0.01337 4.48176 - R6 5.14661 -0.00055 0.03453 -0.02139 0.01485 5.16146 - R7 1.85657 0.00387 -0.00015 0.00519 0.00514 1.86172 - R8 1.85028 0.00017 0.00648 0.00306 0.00978 1.86006 - R9 3.35299 0.00058 -0.01680 0.01020 -0.00556 3.34743 - R10 4.10299 0.00129 0.05796 0.00084 0.06156 4.16455 - R11 3.86823 0.00042 -0.05406 0.01567 -0.03615 3.83208 - R12 5.13429 0.00042 0.05677 -0.00595 0.05076 5.18505 - R13 1.83389 -0.00026 0.00124 0.00003 0.00425 1.83814 - R14 1.85935 0.00112 0.00056 0.00208 0.00277 1.86212 - R15 7.52877 0.00014 0.05304 0.00690 0.06107 7.58985 - R16 6.21083 0.00004 0.04301 0.00113 0.04605 6.25688 - R17 1.83509 0.00043 -0.00013 0.00009 0.00208 1.83717 - R18 1.83824 -0.00077 0.00037 -0.00067 0.00199 1.84023 - R19 3.90698 -0.00043 -0.00633 -0.00106 -0.00507 3.90191 - R20 3.72771 0.00011 0.00298 0.00552 0.01182 3.73953 - R21 4.83995 -0.00022 0.00479 -0.00206 0.00761 4.84756 - R22 1.84934 0.00019 0.00095 -0.00004 0.00316 1.85250 - R23 1.83270 -0.00005 0.00037 0.00047 0.00275 1.83544 - R24 4.59918 -0.00028 -0.00827 -0.00454 -0.01065 4.58852 - R25 1.84855 0.00025 0.00037 0.00063 0.00190 1.85046 - R26 1.86985 -0.00100 0.00013 -0.00235 -0.00200 1.86786 - R27 4.06156 -0.00007 0.00973 0.00354 0.01404 4.07560 - R28 1.83479 0.00040 0.00155 0.00178 0.00346 1.83825 - R29 1.83461 0.00015 0.00117 0.00165 0.00302 1.83764 - R30 3.53642 -0.00041 0.01784 0.00996 0.02893 3.56535 - R31 4.81052 0.00046 0.00354 -0.00284 0.00109 4.81161 - R32 1.87306 -0.00083 0.00032 -0.00179 -0.00060 1.87246 - R33 1.83389 -0.00026 0.00212 0.00147 0.00533 1.83922 - R34 1.86230 -0.00175 0.00164 -0.00009 0.00191 1.86421 - R35 1.83803 -0.00302 0.00191 -0.00114 0.00152 1.83954 - R36 6.75885 0.00158 0.05426 0.00152 0.05699 6.81584 - R37 5.79209 0.00010 0.04029 0.00827 0.04983 5.84192 - R38 1.84732 -0.00067 0.00121 0.00107 0.00264 1.84995 - R39 1.85445 0.00034 0.00118 0.00100 0.00226 1.85671 - R40 1.85440 0.00004 -0.00139 -0.00157 -0.00187 1.85253 - R41 1.83440 -0.00067 0.00233 0.00138 0.00460 1.83900 - R42 1.84898 0.00105 -0.00152 0.00015 0.00085 1.84983 - R43 1.83112 0.00106 -0.00305 -0.00043 -0.00208 1.82903 - A1 1.82491 -0.00095 -0.00470 0.00446 -0.00042 1.82449 - A2 2.13762 -0.00434 -0.03740 -0.00050 -0.03768 2.09994 - A3 1.79751 0.00577 0.00157 0.00559 0.00653 1.80404 - A4 3.06181 -0.00260 0.00464 0.00845 0.01314 3.07495 - A5 2.79566 -0.00040 -0.00564 -0.00117 -0.00689 2.78877 - A6 2.35599 -0.00028 -0.00294 -0.00366 -0.00673 2.34926 - A7 1.37816 0.00052 0.00364 0.00050 0.00431 1.38247 - A8 3.14053 0.00015 0.00080 -0.00316 -0.00218 3.13835 - A9 1.76237 -0.00037 -0.00284 -0.00366 -0.00649 1.75588 - A10 1.73657 0.00016 -0.01850 0.01010 -0.00887 1.72770 - A11 2.25002 -0.00078 -0.01429 -0.01276 -0.02725 2.22277 - A12 3.14159 0.00007 0.00003 -0.02922 -0.02948 3.11211 - A13 2.36507 -0.00004 0.01344 0.00029 0.01378 2.37885 - A14 0.77652 0.00003 -0.01345 0.00202 -0.01095 0.76557 - A15 1.83650 0.00100 -0.00376 0.00652 0.00173 1.83823 - A16 1.45495 0.00007 0.00373 -0.00099 0.00249 1.45744 - A17 2.98934 -0.00109 -0.00213 -0.00659 -0.00905 2.98029 - A18 1.56628 0.00002 -0.01467 -0.00052 -0.01561 1.55067 - A19 1.01693 -0.00095 -0.01476 -0.00356 -0.01811 0.99882 - A20 1.83576 0.00008 -0.00054 -0.00023 -0.00072 1.83504 - A21 2.08295 -0.00009 -0.00407 0.00017 -0.00418 2.07877 - A22 2.05327 0.00013 -0.00231 0.00289 0.00113 2.05441 - A23 2.05526 -0.00009 0.00076 0.00206 0.00340 2.05865 - A24 1.38601 -0.00027 0.00585 0.00043 0.00513 1.39114 - A25 1.84586 -0.00010 0.00068 -0.00107 -0.00047 1.84539 - A26 1.28936 0.00013 -0.05253 0.00150 -0.04985 1.23951 - A27 1.83067 -0.00023 0.03526 -0.00517 0.02948 1.86014 - A28 2.95885 -0.00058 0.00045 -0.00811 -0.00963 2.94922 - A29 1.96299 0.00002 0.00980 -0.00004 0.00933 1.97232 - A30 2.50161 -0.00004 -0.01485 0.00322 -0.01175 2.48986 - A31 1.77494 0.00006 0.00089 -0.00009 0.00114 1.77608 - A32 2.51867 0.00017 -0.00211 0.00059 -0.00123 2.51745 - A33 0.82586 0.00020 -0.00620 0.00464 -0.00036 0.82550 - A34 2.27470 0.00001 0.01373 0.00627 0.01941 2.29411 - A35 2.20599 -0.00003 0.00214 0.00158 0.00323 2.20922 - A36 1.29667 -0.00004 0.00698 0.00687 0.01382 1.31049 - A37 1.93280 0.00004 -0.00262 0.00389 0.00124 1.93404 - A38 1.92039 0.00043 0.00791 0.00787 0.01567 1.93606 - A39 1.56502 -0.00060 0.01289 0.00313 0.01586 1.58087 - A40 0.85094 0.00003 -0.02189 -0.00355 -0.02526 0.82569 - A41 1.56514 0.00037 0.02023 0.00464 0.02457 1.58971 - A42 2.55054 -0.00102 -0.00460 0.00843 0.00279 2.55333 - A43 1.84840 -0.00006 -0.00272 -0.00305 -0.00564 1.84276 - A44 2.00840 -0.00049 0.00135 0.00411 0.00539 2.01379 - A45 2.28409 -0.00010 0.01302 0.00209 0.01440 2.29849 - A46 1.84194 0.00031 -0.00119 -0.00118 -0.00222 1.83971 - A47 2.06550 -0.00019 0.00284 0.00080 0.00427 2.06977 - A48 1.83345 -0.00002 0.00070 0.00020 0.00130 1.83475 - A49 2.07664 0.00002 0.01268 -0.00013 0.01200 2.08864 - A50 1.83486 0.00025 0.01764 -0.00028 0.01694 1.85179 - A51 2.36617 -0.00006 -0.01312 -0.00009 -0.01303 2.35314 - A52 2.58409 -0.00025 -0.01930 -0.00060 -0.01976 2.56433 - A53 2.65932 -0.00014 -0.01006 -0.00578 -0.01577 2.64355 - A54 1.83180 0.00061 -0.00393 -0.00898 -0.01282 1.81898 - A55 1.66823 -0.00666 -0.00200 -0.00438 -0.00664 1.66160 - A56 2.62014 0.00537 -0.00524 0.00965 0.00413 2.62427 - A57 1.83850 0.00052 0.00057 0.00098 0.00171 1.84020 - A58 3.10671 -0.00029 0.00945 0.00241 0.01205 3.11876 - A59 2.81666 0.00011 0.00046 -0.00306 -0.00351 2.81315 - A60 1.85604 0.00058 -0.00017 0.00049 0.00062 1.85666 - A61 1.53765 0.00007 -0.00630 -0.00222 -0.00788 1.52977 - A62 2.55249 0.00023 -0.00114 0.00395 0.00341 2.55590 - A63 1.68796 -0.00009 -0.00777 -0.00150 -0.00859 1.67937 - A64 2.54416 0.00010 0.00228 0.00151 0.00418 2.54834 - A65 1.02947 0.00018 0.00315 0.00671 0.00991 1.03938 - A66 3.49893 -0.00022 -0.02134 0.00644 -0.01535 3.48358 - A67 3.19449 0.00025 0.01181 -0.00606 0.00545 3.19993 - A68 1.98008 -0.00047 -0.02732 0.00292 -0.02420 1.95589 - A69 3.08474 -0.00028 -0.01500 0.00544 -0.01012 3.07463 - D1 -3.05968 -0.00030 0.00915 0.00381 0.01488 -3.04480 - D2 -1.03262 0.00396 -0.01579 0.01467 0.00114 -1.03148 - D3 0.97598 -0.00178 -0.00039 -0.00837 -0.00878 0.96721 - D4 2.11154 -0.00184 -0.02860 -0.00345 -0.03186 2.07968 - D5 -1.27540 0.00069 0.04439 -0.01297 0.03132 -1.24409 - D6 -0.13985 0.00064 0.01618 -0.00805 0.00824 -0.13161 - D7 0.89819 -0.00137 0.02153 -0.00981 0.01087 0.90907 - D8 -2.11808 -0.00109 -0.01746 -0.01325 -0.03118 -2.14927 - D9 2.93871 -0.00037 -0.00564 0.00043 -0.00575 2.93296 - D10 -0.07757 -0.00008 -0.04462 -0.00301 -0.04781 -0.12537 - D11 2.53845 0.00057 -0.02681 0.00187 -0.02674 2.51171 - D12 1.96273 0.00062 -0.00403 0.00385 -0.00218 1.96055 - D13 -2.28293 0.00083 -0.00412 0.00722 0.00125 -2.28167 - D14 -0.07591 0.00139 -0.01043 -0.00266 -0.01507 -0.09097 - D15 -0.47301 0.00070 0.00475 0.00002 0.00470 -0.46831 - D16 -0.48909 0.00013 0.00826 0.00741 0.00237 -0.48671 - D17 0.43118 0.00014 -0.01080 0.00718 -0.00390 0.42728 - D18 3.07613 0.00018 -0.03979 0.00109 -0.03725 3.03887 - D19 -0.06548 0.00018 -0.03977 0.00105 -0.03730 -0.10278 - D20 -1.43714 0.00023 0.58846 0.13465 0.01057 -1.42657 - D21 0.21272 -0.00010 0.02539 -0.02638 0.01232 0.22504 - D22 -1.45322 -0.00035 0.59196 0.14205 0.00826 -1.44496 - D23 0.19664 -0.00067 0.02889 -0.01898 0.01000 0.20665 - D24 2.84989 0.00012 0.61928 0.13913 0.03245 2.88234 - D25 -1.78344 -0.00021 0.05621 -0.02190 0.03420 -1.74924 - D26 -1.50726 -0.00029 -0.01295 0.02466 0.01161 -1.49565 - D27 1.01691 0.00006 0.02293 0.00710 0.02847 1.04538 - D28 3.03586 0.00166 0.02168 0.00651 0.02665 3.06251 - D29 -1.53506 0.00029 -0.56921 -0.12138 0.03733 -1.49773 - D30 1.41818 -0.00029 -0.56926 -0.12923 0.02847 1.44665 - D31 3.09826 0.00069 -0.00612 0.01000 0.00496 3.10322 - D32 -0.23169 0.00010 -0.00616 0.00215 -0.00390 -0.23559 - D33 1.54820 -0.00016 0.00530 0.02124 0.02655 1.57476 - D34 -1.98858 0.00001 -0.01069 0.03448 0.02319 -1.96539 - D35 -1.59340 -0.00007 0.00534 -0.02032 -0.01586 -1.60925 - D36 1.15301 0.00011 -0.01065 -0.00709 -0.01922 1.13379 - D37 3.03087 0.00018 0.00717 0.00548 0.01382 3.04469 - D38 -0.13810 -0.00003 -0.00717 -0.00115 -0.00746 -0.14556 - D39 2.04629 -0.00083 -0.02264 -0.01001 -0.03303 2.01326 - D40 -0.91504 -0.00075 0.07057 0.02626 0.09231 -0.82272 - D41 -1.72928 -0.00011 0.04560 0.00705 0.05280 -1.67648 - D42 0.66842 -0.00001 0.05921 0.00834 0.06788 0.73630 - D43 2.61762 -0.00045 0.04437 0.00101 0.04500 2.66262 - D44 -0.60277 -0.00038 0.08980 0.01715 0.10673 -0.49604 - D45 1.23725 -0.00014 -0.04496 -0.02786 -0.06852 1.16873 - D46 -2.64824 -0.00004 -0.03135 -0.02657 -0.05344 -2.70167 - D47 -0.69903 -0.00048 -0.04619 -0.03390 -0.07632 -0.77535 - D48 2.36376 -0.00041 -0.00076 -0.01776 -0.01458 2.34918 - D49 0.83601 -0.00007 0.07471 0.01094 0.08608 0.92209 - D50 1.97774 0.00014 0.02366 0.01117 0.03488 2.01262 - D51 -2.04617 0.00007 0.01900 0.01338 0.03286 -2.01330 - D52 -0.04465 0.00013 0.02344 0.00761 0.03113 -0.01352 - D53 -2.05411 0.00018 -0.00678 -0.00226 -0.00820 -2.06231 - D54 -2.26651 0.00003 0.00759 -0.00723 0.00089 -2.26562 - D55 0.00019 -0.00005 -0.00864 -0.00167 -0.01031 -0.01012 - D56 -0.21221 -0.00020 0.00573 -0.00664 -0.00122 -0.21342 - D57 -2.02472 0.00024 0.01627 0.01683 0.03474 -1.98999 - D58 2.78032 0.00035 0.10706 0.03096 0.13090 2.91122 - D59 0.64481 0.00003 0.02188 -0.00846 0.01246 0.65728 - D60 2.49507 0.00010 0.01150 -0.00772 0.00322 2.49829 - D61 2.07245 -0.00020 -0.07693 -0.02410 -0.09361 1.97885 - D62 -2.36047 -0.00013 -0.08732 -0.02336 -0.10285 -2.46332 - D63 2.97215 0.00001 -0.03049 0.00086 -0.03022 2.94192 - D64 0.06755 -0.00007 -0.01645 -0.00785 -0.02439 0.04316 - D65 -0.82247 -0.00008 0.02699 0.00036 0.02802 -0.79445 - D66 -2.82008 -0.00018 0.01146 -0.00926 0.00289 -2.81718 - D67 1.94732 0.00008 0.01350 0.01274 0.02632 1.97364 - D68 -0.05029 -0.00002 -0.00202 0.00311 0.00119 -0.04909 - D69 -1.03997 -0.00016 0.01482 -0.00929 0.00436 -1.03561 - D70 -0.72742 -0.00027 0.01484 -0.00856 0.00518 -0.72224 - D71 1.96453 -0.00019 0.02404 -0.01109 0.01162 1.97615 - D72 0.03133 0.00009 0.01278 0.00030 0.01299 0.04432 - D73 0.34388 -0.00002 0.01279 0.00103 0.01382 0.35769 - D74 3.03583 0.00006 0.02200 -0.00150 0.02026 3.05608 - D75 0.52853 -0.00004 -0.03344 -0.00105 -0.03478 0.49375 - D76 -0.24274 0.00006 -0.02003 -0.00299 -0.02288 -0.26562 - D77 -1.55292 -0.00054 -0.03990 -0.01076 -0.05086 -1.60378 - D78 2.27051 -0.00096 -0.01880 0.00672 -0.01249 2.25803 - D79 -0.47069 -0.00009 0.03102 -0.01458 0.01860 -0.45210 - D80 -1.52432 0.00014 -0.00934 -0.02640 -0.03323 -1.55755 - D81 -2.44027 0.00026 0.02721 -0.02131 0.00797 -2.43230 - D82 1.67858 -0.00021 -0.00290 0.02253 0.01941 1.69799 - D83 0.32319 -0.00015 -0.03868 -0.00623 -0.04419 0.27899 - D84 -2.96623 -0.00072 -0.03548 -0.00635 -0.04084 -3.00707 - D85 -0.20803 0.00036 -0.04701 -0.00962 -0.05656 -0.26459 - D86 2.59139 0.00031 -0.04779 -0.01319 -0.06026 2.53113 - D87 0.14966 -0.00079 0.04398 0.00693 0.05089 0.20054 - D88 -3.05173 0.00018 -0.00373 -0.00871 -0.01440 -3.06612 - D89 -1.63332 -0.00053 0.07069 -0.00654 0.06391 -1.56940 - D90 2.44776 -0.00002 0.00154 -0.00476 -0.00401 2.44374 - D91 3.07410 -0.00017 0.00126 -0.00040 0.00067 3.07477 - D92 2.19937 -0.00017 0.01900 -0.00956 0.00817 2.20754 - Item Value Threshold Converged? - Maximum Force 0.006662 0.000450 NO - RMS Force 0.001063 0.000300 NO - Maximum Displacement 0.186989 0.001800 NO - RMS Displacement 0.053027 0.001200 NO - Predicted change in Energy=-1.364965D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:13:05 2024, MaxMem= 13421772800 cpu: 9.5 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.537061 3.661700 -1.005603 - 2 1 0 -0.604685 3.745540 -1.296923 - 3 1 0 -1.764700 2.730687 -1.179362 - 4 8 0 -1.647409 0.362665 -1.121026 - 5 1 0 -0.701630 0.597784 -0.976815 - 6 1 0 -1.595574 -0.619960 -1.096383 - 7 8 0 1.092012 0.191778 -0.669060 - 8 1 0 1.413033 0.549224 0.176710 - 9 1 0 0.960797 -0.772029 -0.511403 - 10 8 0 0.873126 -4.110554 1.972995 - 11 1 0 1.421876 -3.799225 2.712658 - 12 1 0 0.213241 -4.701775 2.377117 - 13 8 0 -2.359906 -2.377627 -1.422563 - 14 1 0 -1.472250 -2.644043 -1.103067 - 15 1 0 -2.987007 -2.692726 -0.751123 - 16 8 0 0.279124 -2.490041 -0.377486 - 17 1 0 0.219362 -2.749173 0.564931 - 18 1 0 0.864693 -3.196941 -0.744077 - 19 8 0 1.248868 4.033579 -1.829756 - 20 1 0 1.849972 3.478413 -1.303710 - 21 1 0 1.389797 3.767679 -2.754455 - 22 8 0 -3.012007 0.820100 1.234343 - 23 1 0 -2.561302 0.629185 0.372818 - 24 1 0 -3.964797 0.747929 1.049294 - 25 8 0 -0.618244 6.642797 1.290882 - 26 1 0 -0.024663 6.731133 0.507914 - 27 1 0 -0.624161 7.523393 1.705742 - 28 8 0 -2.439313 3.573681 1.813515 - 29 1 0 -2.035642 3.912173 0.988396 - 30 1 0 -2.593916 2.620308 1.633124 - 31 8 0 1.063677 6.778147 -1.022361 - 32 1 0 1.141546 5.840061 -1.296132 - 33 1 0 1.976028 7.079497 -0.867965 - 34 8 0 1.876925 -4.755066 -0.611501 - 35 1 0 1.799925 -4.793766 0.363586 - 36 1 0 2.822807 -4.796547 -0.812451 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980419 0.000000 - 3 H 0.974062 1.545762 0.000000 - 4 O 3.302898 3.544299 2.371643 0.000000 - 5 H 3.175902 3.165475 2.391740 0.985178 0.000000 - 6 H 4.283022 4.481033 3.355939 0.984299 1.515365 - 7 O 4.366423 3.987758 3.855811 2.781709 1.864593 - 8 H 4.448418 4.056995 4.086037 3.329449 2.409311 - 9 H 5.112874 4.845225 4.488154 2.908936 2.203783 - 10 O 8.665390 8.636811 7.981107 5.994644 5.774919 - 11 H 8.845687 8.781068 8.242684 6.437311 6.120064 - 12 H 9.189889 9.247956 8.473623 6.430208 6.338073 - 13 O 6.109370 6.371009 5.148620 2.847415 3.435352 - 14 H 6.306829 6.451125 5.383222 3.011859 3.334552 - 15 H 6.522717 6.886554 5.575916 3.356600 4.012648 - 16 O 6.444919 6.364664 5.663588 3.521691 3.294805 - 17 H 6.830146 6.806383 6.083415 4.001352 3.798333 - 18 H 7.271711 7.117777 6.499228 4.373047 4.111870 - 19 O 2.928980 1.950010 3.346959 4.729306 4.041861 - 20 H 3.405063 2.469159 3.693293 4.687530 3.862067 - 21 H 3.411189 2.470395 3.675203 4.846322 4.193126 - 22 O 3.907367 4.556391 3.321459 2.760279 3.205696 - 23 H 3.485005 4.040798 2.731327 1.771385 2.298016 - 24 H 4.313533 5.077475 3.706570 3.198281 3.843946 - 25 O 3.873629 3.884715 4.766662 6.805626 6.456902 - 26 H 3.741591 3.536613 4.677413 6.770830 6.346705 - 27 H 4.805981 4.825821 5.709175 7.766188 7.427393 - 28 O 2.961289 3.615275 3.181675 4.421455 4.434123 - 29 H 2.070592 2.701497 2.483645 4.147216 4.077600 - 30 H 3.027263 3.715960 2.934257 3.684857 3.805671 - 31 O 4.059108 3.472107 4.940273 6.965496 6.427695 - 32 H 3.464765 2.726966 4.257711 6.149049 5.566033 - 33 H 4.903272 4.237848 5.744751 7.636044 7.013865 - 34 O 9.091346 8.881919 8.343884 6.234718 5.952765 - 35 H 9.192663 9.025474 8.467859 6.377849 6.092887 - 36 H 9.517757 9.216814 8.822647 6.833412 6.445734 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.839831 0.000000 - 8 H 3.469794 0.972702 0.000000 - 9 H 2.626853 0.985392 1.556832 0.000000 - 10 O 5.263061 5.053556 5.023114 4.162412 0.000000 - 11 H 5.807024 5.241462 5.033897 4.446468 0.972190 - 12 H 5.656698 5.830805 5.818443 4.934094 0.973808 - 13 O 1.944220 4.368678 5.035792 3.799372 4.998535 - 14 H 2.027848 3.847815 4.489949 3.126375 4.136859 - 15 H 2.520248 4.996548 5.543597 4.396783 4.932715 - 16 O 2.743813 2.817438 3.290899 1.853153 2.916104 - 17 H 3.253845 3.306576 3.529163 2.370089 2.064803 - 18 H 3.580205 3.397163 3.896444 2.437944 2.866574 - 19 O 5.503100 4.016374 4.024126 4.991484 8.996055 - 20 H 5.358305 3.432092 3.310999 4.414142 8.323669 - 21 H 5.559947 4.150255 4.353243 5.081759 9.202298 - 22 O 3.084207 4.567351 4.557733 4.622301 6.320697 - 23 H 2.156744 3.824074 3.979974 3.892355 6.068031 - 24 H 3.476818 5.369670 5.451783 5.385863 6.918351 - 25 O 7.707259 6.955716 6.519133 7.792384 10.877684 - 26 H 7.686357 6.737610 6.355522 7.635940 10.977006 - 27 H 8.666587 7.895411 7.424765 8.731658 11.732946 - 28 O 5.173589 5.483676 5.164013 5.987586 8.369298 - 29 H 5.008013 5.135243 4.884836 5.759322 8.590374 - 30 H 4.352726 4.978341 4.739849 5.361243 7.578944 - 31 O 7.861875 6.595899 6.352897 7.568145 11.294790 - 32 H 7.018803 5.683201 5.498720 6.660946 10.477308 - 33 H 8.490592 6.947066 6.637227 7.924916 11.597616 - 34 O 5.421482 5.009058 5.382561 4.088263 2.846512 - 35 H 5.575086 5.140345 5.360238 4.200489 1.978872 - 36 H 6.086591 5.282007 5.616331 4.444598 3.468508 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.545310 0.000000 - 13 O 5.781252 5.143960 0.000000 - 14 H 4.926476 4.380276 0.980301 0.000000 - 15 H 5.714925 4.905482 0.971275 1.555868 0.000000 - 16 O 3.545255 3.533262 2.840652 1.901971 3.293675 - 17 H 2.676075 2.663964 3.277316 2.377987 3.466408 - 18 H 3.552776 3.525729 3.395536 2.428142 3.884569 - 19 O 9.056283 9.750729 7.368353 7.247289 8.021800 - 20 H 8.323370 9.118270 7.213211 6.968636 7.860324 - 21 H 9.335330 9.972410 7.321133 7.213084 8.056462 - 22 O 6.571369 6.496095 4.208306 4.453608 4.035176 - 23 H 6.399327 6.335175 3.507830 3.752106 3.532643 - 24 H 7.242902 6.994168 4.295911 4.727677 4.004458 - 25 O 10.734028 11.426748 9.579363 9.628381 9.845446 - 26 H 10.855496 11.587143 9.599458 9.622094 9.958402 - 27 H 11.549970 12.272192 10.527549 10.582316 10.769787 - 28 O 8.371199 8.708436 6.774700 6.935543 6.793025 - 29 H 8.625148 9.010334 6.743846 6.904752 6.896065 - 30 H 7.648685 7.876963 5.862707 6.038068 5.836736 - 31 O 11.223166 12.002845 9.783112 9.757823 10.304322 - 32 H 10.443410 11.202000 8.933451 8.879709 9.494759 - 33 H 11.466235 12.346511 10.418498 10.319551 10.960918 - 34 O 3.488658 3.420894 4.925523 3.989364 5.284939 - 35 H 2.578792 2.565216 5.131497 4.180851 5.345247 - 36 H 3.922199 4.122154 5.751863 4.813029 6.179301 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979220 0.000000 - 18 H 0.988427 1.526582 0.000000 - 19 O 6.753304 7.266371 7.321660 0.000000 - 20 H 6.240826 6.703249 6.770843 0.972758 0.000000 - 21 H 6.785473 7.406592 7.267963 0.972436 1.549224 - 22 O 4.938275 4.861025 5.922801 6.153878 6.094849 - 23 H 4.284921 4.379761 5.255868 5.564048 5.512548 - 24 H 5.525488 5.474624 6.488618 6.801965 6.841324 - 25 O 9.327242 9.457150 10.156801 4.475769 4.778841 - 26 H 9.268564 9.483618 10.046148 3.789905 4.168504 - 27 H 10.267649 10.370082 11.097020 5.309123 5.616049 - 28 O 6.997078 6.971800 7.956070 5.204576 5.303219 - 29 H 6.943495 7.045417 7.871018 4.329518 4.532097 - 30 H 6.197788 6.155233 7.173106 5.362450 5.395321 - 31 O 9.323664 9.695473 9.980953 2.866851 3.403772 - 32 H 8.424861 8.836794 9.058080 1.886703 2.465625 - 33 H 9.731193 10.086716 10.337098 3.275884 3.629541 - 34 O 2.781738 2.855716 1.862778 8.894879 8.262570 - 35 H 2.858177 2.592119 2.156717 9.112433 8.438681 - 36 H 3.461140 3.587039 2.529352 9.026811 8.346419 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.631335 0.000000 - 23 H 5.936427 0.990862 0.000000 - 24 H 7.229043 0.973273 1.562535 0.000000 - 25 O 5.353810 6.295800 6.386066 6.782863 0.000000 - 26 H 4.628802 6.662750 6.609581 7.184461 0.986500 - 27 H 6.168855 7.131491 7.284181 7.582722 0.973444 - 28 O 5.963729 2.871520 3.280327 3.300910 3.606786 - 29 H 5.075770 3.251876 3.381311 3.706452 3.091410 - 30 H 6.036330 1.890655 2.356693 2.392900 4.494533 - 31 O 3.488470 7.563216 7.273014 8.120396 2.863262 - 32 H 2.546194 6.989658 6.606792 7.583242 3.230153 - 33 H 3.856248 8.275279 7.983322 8.891458 3.403171 - 34 O 8.801518 7.641418 7.046766 8.195542 11.821853 - 35 H 9.120785 7.445025 6.959080 8.025746 11.726141 - 36 H 8.897801 8.353510 7.735119 8.959848 12.129445 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.556235 0.000000 - 28 O 4.183854 4.348174 0.000000 - 29 H 3.495917 3.943066 0.978953 0.000000 - 30 H 4.976550 5.284454 0.982529 1.547986 0.000000 - 31 O 1.878412 3.293438 5.530075 4.675759 6.141434 - 32 H 2.325647 3.868149 5.256323 4.362378 5.735942 - 33 H 2.452990 3.685376 6.243101 5.437969 6.857420 - 34 O 11.696234 12.743061 9.689098 9.643075 8.911953 - 35 H 11.669329 12.624974 9.491448 9.533905 8.711260 - 36 H 11.947336 13.038550 10.229678 10.133577 9.504286 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980316 0.000000 - 33 H 0.973157 1.554313 0.000000 - 34 O 11.569148 10.642660 11.837756 0.000000 - 35 H 11.677846 10.782690 11.938262 0.978888 0.000000 - 36 H 11.709490 10.779518 11.906324 0.967881 1.558639 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.91D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.774357 -0.555802 1.121591 - 2 1 0 2.794400 0.419616 1.024750 - 3 1 0 1.866402 -0.753893 1.413439 - 4 8 0 -0.504479 -0.812831 1.425418 - 5 1 0 -0.343121 0.014390 0.915274 - 6 1 0 -1.488532 -0.834549 1.428761 - 7 8 0 -0.887170 1.518036 -0.043770 - 8 1 0 -0.571175 1.505198 -0.963624 - 9 1 0 -1.841470 1.277417 -0.092880 - 10 8 0 -5.212242 0.025750 -2.189758 - 11 1 0 -4.957065 0.260727 -3.097957 - 12 1 0 -5.760613 -0.774071 -2.278514 - 13 8 0 -3.177854 -1.516702 2.107620 - 14 1 0 -3.515665 -0.841693 1.482132 - 15 1 0 -3.458587 -2.373774 1.747076 - 16 8 0 -3.506398 0.494348 0.128469 - 17 1 0 -3.778769 0.056440 -0.703950 - 18 1 0 -4.247527 1.132320 0.272369 - 19 8 0 2.954348 2.348073 0.783900 - 20 1 0 2.345881 2.661712 0.092772 - 21 1 0 2.696862 2.821739 1.593205 - 22 8 0 0.006862 -2.956825 -0.236194 - 23 1 0 -0.200103 -2.218550 0.391439 - 24 1 0 0.009292 -3.764666 0.306620 - 25 8 0 5.633460 -0.425067 -1.488666 - 26 1 0 5.692772 0.430873 -1.001809 - 27 1 0 6.503775 -0.538618 -1.909678 - 28 8 0 2.698438 -2.488803 -1.120501 - 29 1 0 3.022097 -1.775745 -0.533014 - 30 1 0 1.762895 -2.618553 -0.849786 - 31 8 0 5.688761 2.030160 -0.016568 - 32 1 0 4.753021 2.151357 0.249366 - 33 1 0 5.918437 2.826720 -0.526249 - 34 8 0 -5.878824 1.916100 -0.168651 - 35 1 0 -5.930774 1.463025 -1.034818 - 36 1 0 -5.986504 2.861095 -0.348050 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5408009 0.1471460 0.1344420 - Leave Link 202 at Mon Mar 18 18:13:05 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.7464612359 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3420 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.43D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 195 - GePol: Fraction of low-weight points (<1% of avg) = 5.70% - GePol: Cavity surface area = 421.486 Ang**2 - GePol: Cavity volume = 370.512 Ang**3 - Leave Link 301 at Mon Mar 18 18:13:05 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.47D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:13:05 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:13:05 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999980 0.005972 -0.001872 -0.000553 Ang= 0.72 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.439324621353 - Leave Link 401 at Mon Mar 18 18:13:06 2024, MaxMem= 13421772800 cpu: 24.0 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35089200. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 872. - Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1014 893. - Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2924. - Iteration 1 A^-1*A deviation from orthogonality is 1.05D-14 for 3057 3032. - E= -917.241192951661 - DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.241192951661 IErMin= 1 ErrMin= 2.15D-03 - ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.36D-04 MaxDP=8.97D-03 OVMax= 1.04D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.36D-04 CP: 1.00D+00 - E= -917.243991233021 Delta-E= -0.002798281360 Rises=F Damp=F - DIIS: error= 3.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.243991233021 IErMin= 2 ErrMin= 3.18D-04 - ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-05 BMatP= 1.78D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 - Coeff-Com: -0.489D-02 0.100D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.487D-02 0.100D+01 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.44D-05 MaxDP=3.06D-03 DE=-2.80D-03 OVMax= 3.06D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.21D-05 CP: 1.00D+00 1.06D+00 - E= -917.243957983489 Delta-E= 0.000033249532 Rises=F Damp=F - DIIS: error= 4.89D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.243991233021 IErMin= 2 ErrMin= 3.18D-04 - ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 7.22D-05 - IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 - Coeff-Com: -0.440D-01 0.619D+00 0.425D+00 - Coeff-En: 0.000D+00 0.599D+00 0.401D+00 - Coeff: -0.137D-01 0.605D+00 0.408D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.71D-05 MaxDP=1.97D-03 DE= 3.32D-05 OVMax= 2.02D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.46D-05 CP: 1.00D+00 1.08D+00 5.74D-01 - E= -917.244061652185 Delta-E= -0.000103668696 Rises=F Damp=F - DIIS: error= 2.06D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244061652185 IErMin= 4 ErrMin= 2.06D-05 - ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-07 BMatP= 7.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01 0.116D+00 0.102D+00 0.795D+00 - Coeff: -0.126D-01 0.116D+00 0.102D+00 0.795D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.11D-06 MaxDP=1.05D-04 DE=-1.04D-04 OVMax= 1.22D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.45D-06 CP: 1.00D+00 1.08D+00 6.02D-01 1.04D+00 - E= -917.244061917509 Delta-E= -0.000000265324 Rises=F Damp=F - DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244061917509 IErMin= 5 ErrMin= 1.39D-05 - ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.341D-02 0.159D-01 0.222D-01 0.417D+00 0.549D+00 - Coeff: -0.341D-02 0.159D-01 0.222D-01 0.417D+00 0.549D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=6.90D-05 DE=-2.65D-07 OVMax= 6.53D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.99D-07 CP: 1.00D+00 1.09D+00 6.04D-01 1.07D+00 7.47D-01 - E= -917.244062011029 Delta-E= -0.000000093519 Rises=F Damp=F - DIIS: error= 4.72D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244062011029 IErMin= 6 ErrMin= 4.72D-06 - ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.478D-03-0.101D-01-0.554D-02 0.605D-01 0.266D+00 0.688D+00 - Coeff: 0.478D-03-0.101D-01-0.554D-02 0.605D-01 0.266D+00 0.688D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.22D-07 MaxDP=1.74D-05 DE=-9.35D-08 OVMax= 1.72D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.18D-07 CP: 1.00D+00 1.09D+00 6.06D-01 1.08D+00 7.94D-01 - CP: 7.31D-01 - E= -917.244062021121 Delta-E= -0.000000010092 Rises=F Damp=F - DIIS: error= 4.36D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244062021121 IErMin= 7 ErrMin= 4.36D-07 - ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.37D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.241D-03-0.465D-02-0.265D-02 0.227D-01 0.111D+00 0.300D+00 - Coeff-Com: 0.573D+00 - Coeff: 0.241D-03-0.465D-02-0.265D-02 0.227D-01 0.111D+00 0.300D+00 - Coeff: 0.573D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.17D-08 MaxDP=2.39D-06 DE=-1.01D-08 OVMax= 2.40D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.86D-08 CP: 1.00D+00 1.09D+00 6.06D-01 1.08D+00 7.96D-01 - CP: 7.41D-01 9.01D-01 - E= -917.244062021216 Delta-E= -0.000000000095 Rises=F Damp=F - DIIS: error= 2.38D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.244062021216 IErMin= 8 ErrMin= 2.38D-07 - ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 1.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.486D-04-0.787D-03-0.485D-03 0.152D-02 0.132D-01 0.414D-01 - Coeff-Com: 0.329D+00 0.616D+00 - Coeff: 0.486D-04-0.787D-03-0.485D-03 0.152D-02 0.132D-01 0.414D-01 - Coeff: 0.329D+00 0.616D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.62D-08 MaxDP=7.95D-07 DE=-9.49D-11 OVMax= 1.03D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.02D-08 CP: 1.00D+00 1.09D+00 6.06D-01 1.08D+00 7.97D-01 - CP: 7.44D-01 9.60D-01 7.60D-01 - E= -917.244062021240 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 2.76D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.244062021240 IErMin= 9 ErrMin= 2.76D-08 - ErrMax= 2.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 3.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D-05 0.818D-04 0.395D-04-0.101D-02-0.353D-02-0.809D-02 - Coeff-Com: 0.545D-01 0.170D+00 0.788D+00 - Coeff: -0.202D-05 0.818D-04 0.395D-04-0.101D-02-0.353D-02-0.809D-02 - Coeff: 0.545D-01 0.170D+00 0.788D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.24D-09 MaxDP=1.31D-07 DE=-2.38D-11 OVMax= 1.54D-07 - - Error on total polarization charges = 0.01807 - SCF Done: E(RB3LYP) = -917.244062021 A.U. after 9 cycles - NFock= 9 Conv=0.32D-08 -V/T= 2.0095 - KE= 9.086448256723D+02 PE=-3.817503006513D+03 EE= 1.164867657584D+03 - Leave Link 502 at Mon Mar 18 18:13:21 2024, MaxMem= 13421772800 cpu: 367.7 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 274 - Leave Link 701 at Mon Mar 18 18:13:22 2024, MaxMem= 13421772800 cpu: 39.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:13:22 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:13:25 2024, MaxMem= 13421772800 cpu: 59.8 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.90874635D+00 4.28824616D+00-2.32465609D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002177377 -0.003301971 -0.000614161 - 2 1 -0.000737347 0.001285078 0.000566355 - 3 1 -0.001474427 0.001230626 -0.000323866 - 4 8 0.009105727 -0.001851576 0.004360542 - 5 1 0.000576341 0.000944804 0.000376047 - 6 1 -0.013645273 0.003552965 -0.006576700 - 7 8 0.002031614 0.001850074 0.003283461 - 8 1 -0.000588286 -0.000582632 -0.002084818 - 9 1 -0.000404234 -0.001235863 -0.000856483 - 10 8 -0.000932437 -0.000935345 0.001102467 - 11 1 -0.000431397 0.000025137 -0.000454945 - 12 1 0.001295924 0.001153361 -0.001009746 - 13 8 0.000850481 0.000071082 0.000824372 - 14 1 0.002218695 -0.002997248 0.001667156 - 15 1 0.000917518 0.000461205 -0.000805398 - 16 8 0.000172115 -0.002303070 0.000220365 - 17 1 0.000611092 -0.000025324 -0.000188117 - 18 1 0.000090124 0.001497308 0.000265904 - 19 8 -0.000977586 -0.001113201 0.001434816 - 20 1 -0.000640850 0.000492079 -0.000964618 - 21 1 0.000015457 0.000934037 0.000677340 - 22 8 -0.002679440 -0.000701531 -0.000757494 - 23 1 0.000175707 0.001167314 0.000327268 - 24 1 0.002816741 0.000781845 0.000857157 - 25 8 0.002988057 0.003996776 -0.001175266 - 26 1 -0.001872502 0.000508775 0.001820471 - 27 1 -0.000241726 -0.003410433 -0.001764823 - 28 8 0.001930191 -0.000186287 -0.000835683 - 29 1 -0.001364801 -0.001728472 0.000581176 - 30 1 -0.001545410 0.000710213 0.000212229 - 31 8 0.001640110 0.000629240 0.002124379 - 32 1 0.001451799 -0.000343303 -0.002035596 - 33 1 -0.002863423 -0.000956665 -0.000268425 - 34 8 -0.002255887 -0.000072827 0.000380689 - 35 1 -0.000377220 0.000246723 0.000318929 - 36 1 0.001967174 0.000207103 -0.000684985 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013645273 RMS 0.002261247 - Leave Link 716 at Mon Mar 18 18:13:25 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004833312 RMS 0.000976233 - Search for a local minimum. - Step number 47 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .97623D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 46 47 - DE= -2.77D-04 DEPred=-1.36D-04 R= 2.03D+00 - TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.5227D+00 1.2559D+00 - Trust test= 2.03D+00 RLast= 4.19D-01 DXMaxT set to 1.50D+00 - ITU= 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 - ITU= 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 - ITU= 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00008 0.00034 0.00050 0.00068 0.00207 - Eigenvalues --- 0.00345 0.00386 0.00472 0.00554 0.00585 - Eigenvalues --- 0.00638 0.00642 0.00707 0.00770 0.00875 - Eigenvalues --- 0.00943 0.01054 0.01156 0.01215 0.01310 - Eigenvalues --- 0.01455 0.01486 0.01750 0.02032 0.02127 - Eigenvalues --- 0.02440 0.02626 0.02724 0.03039 0.03356 - Eigenvalues --- 0.03521 0.04066 0.04134 0.04325 0.04787 - Eigenvalues --- 0.04890 0.05024 0.05242 0.05599 0.05839 - Eigenvalues --- 0.06090 0.06273 0.06477 0.06790 0.06991 - Eigenvalues --- 0.07768 0.07986 0.08627 0.09101 0.09319 - Eigenvalues --- 0.09568 0.10287 0.10737 0.12105 0.12275 - Eigenvalues --- 0.12840 0.13435 0.13756 0.14028 0.14702 - Eigenvalues --- 0.14960 0.15504 0.15634 0.15988 0.16027 - Eigenvalues --- 0.16117 0.16165 0.16395 0.16936 0.18119 - Eigenvalues --- 0.18382 0.19730 0.19911 0.22369 0.24688 - Eigenvalues --- 0.30059 0.38465 0.41414 0.42610 0.43974 - Eigenvalues --- 0.44208 0.46465 0.48490 0.50257 0.50837 - Eigenvalues --- 0.51596 0.52131 0.52972 0.53208 0.53346 - Eigenvalues --- 0.53367 0.53428 0.53590 0.53810 0.54860 - Eigenvalues --- 0.55449 0.57797 0.60174 0.61452 0.62208 - Eigenvalues --- 0.67692 1.74395 - RFO step: Lambda=-4.88653008D-04 EMin= 7.72597243D-05 - Quartic linear search produced a step of -0.09864. - New curvilinear step failed, DQL= 5.34D+00 SP=-7.65D-02. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.35D+00 SP=-8.44D-02. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.35D+00 SP=-9.20D-02. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.35D+00 SP=-9.92D-02. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.33D+00 SP=-1.06D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.06D+00 SP=-1.03D-01. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00782847 RMS(Int)= 0.00128420 - Iteration 2 RMS(Cart)= 0.00122641 RMS(Int)= 0.00031990 - Iteration 3 RMS(Cart)= 0.00068336 RMS(Int)= 0.00003408 - Iteration 4 RMS(Cart)= 0.00003445 RMS(Int)= 0.00002359 - Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002359 - ITry= 7 IFail=0 DXMaxC= 4.68D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85272 -0.00245 -0.00073 0.00122 -0.00023 1.85249 - R2 1.84071 -0.00202 -0.00010 -0.00229 -0.00101 1.83970 - R3 3.91285 -0.00110 -0.00290 0.00379 -0.00138 3.91147 - R4 3.68498 -0.00165 0.00263 -0.01256 -0.00238 3.68260 - R5 4.48176 -0.00006 0.00132 0.00116 0.00177 4.48353 - R6 5.16146 -0.00110 -0.00146 -0.00706 -0.00428 5.15718 - R7 1.86172 0.00174 -0.00051 0.00265 0.00054 1.86226 - R8 1.86006 -0.00150 -0.00096 0.00154 -0.00035 1.85971 - R9 3.34743 0.00105 0.00055 0.00794 0.00372 3.35115 - R10 4.16455 0.00096 -0.00607 0.03679 0.00863 4.17318 - R11 3.83208 0.00186 0.00357 0.01714 0.01040 3.84248 - R12 5.18505 0.00107 -0.00501 0.01982 0.00293 5.18799 - R13 1.83814 -0.00232 -0.00042 -0.00138 -0.00099 1.83715 - R14 1.86212 0.00096 -0.00027 0.00145 0.00031 1.86243 - R15 7.58985 -0.00044 -0.00602 0.02651 0.00458 7.59442 - R16 6.25688 0.00024 -0.00454 0.02114 0.00392 6.26080 - R17 1.83717 -0.00058 -0.00021 -0.00020 -0.00029 1.83689 - R18 1.84023 -0.00145 -0.00020 -0.00127 -0.00070 1.83953 - R19 3.90191 -0.00036 0.00050 -0.00173 -0.00019 3.90172 - R20 3.73953 0.00010 -0.00117 0.00401 0.00044 3.73996 - R21 4.84756 -0.00051 -0.00075 -0.00187 -0.00150 4.84606 - R22 1.85250 -0.00146 -0.00031 -0.00014 -0.00037 1.85213 - R23 1.83544 -0.00130 -0.00027 -0.00023 -0.00036 1.83508 - R24 4.58852 -0.00056 0.00105 -0.00579 -0.00127 4.58726 - R25 1.85046 -0.00040 -0.00019 0.00036 -0.00004 1.85042 - R26 1.86786 -0.00085 0.00020 -0.00277 -0.00090 1.86696 - R27 4.07560 -0.00057 -0.00138 -0.00097 -0.00178 4.07383 - R28 1.83825 -0.00101 -0.00034 0.00016 -0.00028 1.83797 - R29 1.83764 -0.00073 -0.00030 0.00071 -0.00003 1.83761 - R30 3.56535 -0.00059 -0.00285 0.00630 -0.00036 3.56499 - R31 4.81161 -0.00015 -0.00011 -0.00939 -0.00384 4.80777 - R32 1.87246 0.00004 0.00006 -0.00086 -0.00028 1.87217 - R33 1.83922 -0.00298 -0.00053 -0.00125 -0.00103 1.83819 - R34 1.86421 -0.00253 -0.00019 -0.00200 -0.00099 1.86323 - R35 1.83954 -0.00384 -0.00015 -0.00299 -0.00135 1.83820 - R36 6.81584 0.00115 -0.00562 0.02291 0.00355 6.81939 - R37 5.84192 0.00014 -0.00492 0.02852 0.00649 5.84840 - R38 1.84995 -0.00157 -0.00026 -0.00022 -0.00035 1.84960 - R39 1.85671 -0.00048 -0.00022 -0.00024 -0.00032 1.85639 - R40 1.85253 0.00030 0.00018 -0.00100 -0.00022 1.85231 - R41 1.83900 -0.00302 -0.00045 -0.00234 -0.00139 1.83761 - R42 1.84983 0.00029 -0.00008 0.00217 0.00079 1.85062 - R43 1.82903 0.00205 0.00021 0.00284 0.00134 1.83037 - A1 1.82449 0.00044 0.00004 0.00633 0.00259 1.82707 - A2 2.09994 -0.00280 0.00372 -0.01648 -0.00287 2.09707 - A3 1.80404 0.00274 -0.00064 0.00402 0.00098 1.80503 - A4 3.07495 -0.00178 -0.00130 0.01009 0.00274 3.07769 - A5 2.78877 -0.00011 0.00068 0.00065 0.00094 2.78970 - A6 2.34926 -0.00059 0.00066 -0.00638 -0.00188 2.34739 - A7 1.38247 0.00068 -0.00042 0.00334 0.00089 1.38337 - A8 3.13835 0.00208 0.00022 0.00611 0.00265 3.14100 - A9 1.75588 0.00140 0.00064 0.00277 0.00176 1.75764 - A10 1.72770 -0.00026 0.00087 0.00173 0.00158 1.72928 - A11 2.22277 0.00135 0.00269 -0.00412 0.00108 2.22384 - A12 3.11211 0.00033 0.00291 0.00595 0.00522 3.11733 - A13 2.37885 0.00014 -0.00136 0.00260 -0.00016 2.37869 - A14 0.76557 -0.00018 0.00108 -0.00626 -0.00140 0.76417 - A15 1.83823 0.00080 -0.00017 0.00434 0.00164 1.83988 - A16 1.45744 0.00008 -0.00025 0.00243 0.00077 1.45821 - A17 2.98029 -0.00092 0.00089 -0.00852 -0.00249 2.97780 - A18 1.55067 0.00019 0.00154 -0.00623 -0.00097 1.54970 - A19 0.99882 0.00039 0.00179 -0.00206 0.00090 0.99972 - A20 1.83504 0.00003 0.00007 0.00003 0.00008 1.83512 - A21 2.07877 -0.00006 0.00041 -0.00241 -0.00055 2.07822 - A22 2.05441 0.00016 -0.00011 0.00222 0.00077 2.05518 - A23 2.05865 -0.00008 -0.00034 0.00450 0.00146 2.06012 - A24 1.39114 -0.00046 -0.00051 -0.00082 -0.00082 1.39031 - A25 1.84539 -0.00017 0.00005 -0.00144 -0.00053 1.84486 - A26 1.23951 0.00012 0.00492 -0.01549 -0.00119 1.23832 - A27 1.86014 -0.00025 -0.00291 0.00375 -0.00144 1.85871 - A28 2.94922 -0.00050 0.00095 -0.00959 -0.00286 2.94636 - A29 1.97232 -0.00006 -0.00092 0.00553 0.00128 1.97360 - A30 2.48986 0.00002 0.00116 0.00048 0.00134 2.49120 - A31 1.77608 0.00011 -0.00011 -0.00036 -0.00026 1.77581 - A32 2.51745 0.00038 0.00012 0.00105 0.00055 2.51800 - A33 0.82550 0.00018 0.00004 -0.00329 -0.00129 0.82421 - A34 2.29411 -0.00027 -0.00191 0.00506 0.00011 2.29422 - A35 2.20922 -0.00021 -0.00032 0.00158 0.00032 2.20954 - A36 1.31049 -0.00015 -0.00136 0.01049 0.00284 1.31333 - A37 1.93404 0.00002 -0.00012 0.00345 0.00128 1.93532 - A38 1.93606 0.00010 -0.00155 0.01072 0.00276 1.93882 - A39 1.58087 -0.00038 -0.00156 0.00437 0.00018 1.58105 - A40 0.82569 -0.00008 0.00249 -0.01074 -0.00180 0.82389 - A41 1.58971 0.00044 -0.00242 0.01022 0.00169 1.59140 - A42 2.55333 -0.00128 -0.00028 0.00400 0.00139 2.55472 - A43 1.84276 -0.00000 0.00056 -0.00389 -0.00100 1.84176 - A44 2.01379 -0.00064 -0.00053 0.00332 0.00079 2.01458 - A45 2.29849 -0.00001 -0.00142 0.00803 0.00184 2.30033 - A46 1.83971 0.00078 0.00022 0.00014 0.00028 1.83999 - A47 2.06977 -0.00051 -0.00042 -0.00317 -0.00167 2.06810 - A48 1.83475 -0.00029 -0.00013 -0.00003 -0.00014 1.83461 - A49 2.08864 0.00018 -0.00118 0.00647 0.00141 2.09004 - A50 1.85179 0.00046 -0.00167 0.00678 0.00104 1.85283 - A51 2.35314 0.00001 0.00129 -0.00679 -0.00143 2.35171 - A52 2.56433 -0.00026 0.00195 -0.00726 -0.00095 2.56337 - A53 2.64355 0.00088 0.00156 0.00305 0.00277 2.64632 - A54 1.81898 0.00138 0.00126 -0.00415 -0.00039 1.81860 - A55 1.66160 -0.00483 0.00065 0.00028 0.00078 1.66238 - A56 2.62427 0.00347 -0.00041 0.00340 0.00097 2.62523 - A57 1.84020 0.00008 -0.00017 0.00006 -0.00014 1.84006 - A58 3.11876 -0.00025 -0.00119 0.00230 -0.00030 3.11846 - A59 2.81315 0.00029 0.00035 -0.00340 -0.00094 2.81221 - A60 1.85666 0.00051 -0.00006 0.00186 0.00068 1.85735 - A61 1.52977 0.00018 0.00078 -0.00089 0.00042 1.53019 - A62 2.55590 -0.00011 -0.00034 0.00041 -0.00017 2.55573 - A63 1.67937 -0.00006 0.00085 0.00071 0.00113 1.68050 - A64 2.54834 -0.00018 -0.00041 -0.00002 -0.00042 2.54792 - A65 1.03938 -0.00025 -0.00098 0.00192 -0.00021 1.03917 - A66 3.48358 0.00114 0.00151 0.00450 0.00334 3.48692 - A67 3.19993 0.00052 -0.00054 0.00047 -0.00034 3.19959 - A68 1.95589 -0.00051 0.00239 -0.00366 0.00092 1.95680 - A69 3.07463 -0.00041 0.00100 0.00625 0.00350 3.07813 - D1 -3.04480 0.00027 -0.00147 0.00905 0.00216 -3.04264 - D2 -1.03148 0.00255 -0.00011 0.00981 0.00380 -1.02768 - D3 0.96721 -0.00107 0.00087 -0.00471 -0.00099 0.96621 - D4 2.07968 -0.00148 0.00314 -0.01362 -0.00230 2.07738 - D5 -1.24409 0.00054 -0.00309 0.00902 0.00052 -1.24356 - D6 -0.13161 0.00014 -0.00081 0.00011 -0.00078 -0.13239 - D7 0.90907 -0.00071 -0.00107 -0.00180 -0.00179 0.90728 - D8 -2.14927 -0.00103 0.00308 -0.01249 -0.00192 -2.15118 - D9 2.93296 0.00041 0.00057 0.00034 0.00070 2.93366 - D10 -0.12537 0.00009 0.00472 -0.01034 0.00057 -0.12480 - D11 2.51171 0.00019 0.00264 -0.00230 0.00171 2.51342 - D12 1.96055 0.00052 0.00022 0.00613 0.00266 1.96320 - D13 -2.28167 0.00059 -0.00012 0.01012 0.00393 -2.27775 - D14 -0.09097 0.00138 0.00149 -0.00011 0.00145 -0.08953 - D15 -0.46831 0.00011 -0.00046 -0.00977 -0.00435 -0.47266 - D16 -0.48671 -0.00001 -0.00023 0.00694 0.00255 -0.48416 - D17 0.42728 -0.00075 0.00038 0.00018 0.00046 0.42774 - D18 3.03887 0.00062 0.00367 -0.00130 0.00318 3.04205 - D19 -0.10278 0.00066 0.00368 -0.00113 0.00323 -0.09955 - D20 -1.42657 0.00002 -0.00104 0.08882 0.03448 -1.39209 - D21 0.22504 -0.00001 -0.00121 -0.01354 -0.00662 0.21842 - D22 -1.44496 -0.00011 -0.00081 0.10550 0.04137 -1.40359 - D23 0.20665 -0.00014 -0.00099 0.00313 0.00027 0.20692 - D24 2.88234 0.00041 -0.00320 0.10915 0.04045 2.92279 - D25 -1.74924 0.00038 -0.00337 0.00679 -0.00065 -1.74989 - D26 -1.49565 0.00035 -0.00115 0.00235 -0.00021 -1.49587 - D27 1.04538 0.00003 -0.00281 -0.04786 -0.02195 1.02343 - D28 3.06251 0.00163 -0.00263 0.01665 0.00407 3.06658 - D29 -1.49773 0.00019 -0.00368 -0.10096 -0.04406 -1.54179 - D30 1.44665 -0.00031 -0.00281 -0.10915 -0.04650 1.40015 - D31 3.10322 0.00055 -0.00049 0.00700 0.00236 3.10558 - D32 -0.23559 0.00006 0.00038 -0.00119 -0.00009 -0.23567 - D33 1.57476 -0.00039 -0.00262 -0.02251 -0.01164 1.56312 - D34 -1.96539 -0.00005 -0.00229 0.00213 -0.00145 -1.96684 - D35 -1.60925 0.00008 0.00156 -0.01458 -0.00426 -1.61352 - D36 1.13379 0.00042 0.00190 0.01006 0.00592 1.13971 - D37 3.04469 0.00038 -0.00136 0.00589 0.00085 3.04553 - D38 -0.14556 0.00009 0.00074 -0.00119 0.00020 -0.14536 - D39 2.01326 -0.00073 0.00326 -0.01631 -0.00327 2.00998 - D40 -0.82272 -0.00069 -0.00911 0.01314 -0.00386 -0.82658 - D41 -1.67648 -0.00039 -0.00521 0.01464 0.00064 -1.67584 - D42 0.73630 0.00002 -0.00670 0.01920 0.00097 0.73726 - D43 2.66262 -0.00038 -0.00444 0.00724 -0.00152 2.66110 - D44 -0.49604 -0.00024 -0.01053 0.03798 0.00466 -0.49137 - D45 1.16873 -0.00035 0.00676 -0.01342 0.00137 1.17010 - D46 -2.70167 0.00006 0.00527 -0.00886 0.00170 -2.69998 - D47 -0.77535 -0.00035 0.00753 -0.02082 -0.00078 -0.77614 - D48 2.34918 -0.00021 0.00144 0.00992 0.00540 2.35458 - D49 0.92209 -0.00020 -0.00849 0.02499 0.00149 0.92358 - D50 2.01262 0.00008 -0.00344 0.01295 0.00174 2.01436 - D51 -2.01330 -0.00003 -0.00324 0.01544 0.00293 -2.01037 - D52 -0.01352 0.00014 -0.00307 0.01102 0.00133 -0.01219 - D53 -2.06231 0.00024 0.00081 0.00279 0.00193 -2.06038 - D54 -2.26562 0.00002 -0.00009 -0.00212 -0.00094 -2.26656 - D55 -0.01012 -0.00004 0.00102 -0.00019 0.00094 -0.00918 - D56 -0.21342 -0.00026 0.00012 -0.00510 -0.00192 -0.21535 - D57 -1.98999 0.00005 -0.00343 0.00904 0.00017 -1.98982 - D58 2.91122 0.00010 -0.01291 0.05798 0.01030 2.92152 - D59 0.65728 0.00006 -0.00123 0.00524 0.00088 0.65815 - D60 2.49829 0.00006 -0.00032 0.00186 0.00043 2.49872 - D61 1.97885 -0.00012 0.00923 -0.04804 -0.00998 1.96887 - D62 -2.46332 -0.00012 0.01014 -0.05143 -0.01043 -2.47375 - D63 2.94192 0.00010 0.00298 -0.00168 0.00231 2.94423 - D64 0.04316 -0.00010 0.00241 -0.01635 -0.00413 0.03902 - D65 -0.79445 -0.00046 -0.00276 -0.00709 -0.00559 -0.80005 - D66 -2.81718 -0.00028 -0.00029 -0.01194 -0.00506 -2.82224 - D67 1.97364 -0.00017 -0.00260 0.01679 0.00412 1.97776 - D68 -0.04909 0.00002 -0.00012 0.01194 0.00466 -0.04444 - D69 -1.03561 0.00003 -0.00043 -0.00548 -0.00262 -1.03823 - D70 -0.72224 -0.00019 -0.00051 -0.00562 -0.00276 -0.72500 - D71 1.97615 -0.00014 -0.00115 -0.00836 -0.00449 1.97166 - D72 0.04432 0.00005 -0.00128 -0.00721 -0.00417 0.04016 - D73 0.35769 -0.00017 -0.00136 -0.00735 -0.00431 0.35339 - D74 3.05608 -0.00012 -0.00200 -0.01009 -0.00603 3.05005 - D75 0.49375 -0.00012 0.00343 -0.00761 0.00039 0.49414 - D76 -0.26562 0.00035 0.00226 -0.00666 -0.00044 -0.26607 - D77 -1.60378 -0.00025 0.00502 -0.02002 -0.00301 -1.60679 - D78 2.25803 -0.00087 0.00123 0.00118 0.00170 2.25973 - D79 -0.45210 -0.00002 -0.00183 -0.00154 -0.00245 -0.45454 - D80 -1.55755 -0.00005 0.00328 -0.02632 -0.00726 -1.56481 - D81 -2.43230 0.00030 -0.00079 -0.00843 -0.00416 -2.43646 - D82 1.69799 -0.00121 -0.00191 -0.00592 -0.00427 1.69372 - D83 0.27899 0.00014 0.00436 -0.01254 -0.00066 0.27833 - D84 -3.00707 -0.00099 0.00403 -0.01615 -0.00243 -3.00950 - D85 -0.26459 0.00099 0.00558 -0.00365 0.00412 -0.26047 - D86 2.53113 0.00054 0.00594 -0.00485 0.00400 2.53513 - D87 0.20054 -0.00074 -0.00502 0.00369 -0.00355 0.19700 - D88 -3.06612 0.00015 0.00142 -0.02161 -0.00723 -3.07336 - D89 -1.56940 -0.00053 -0.00630 -0.00374 -0.00779 -1.57720 - D90 2.44374 0.00017 0.00040 -0.00532 -0.00173 2.44201 - D91 3.07477 -0.00055 -0.00007 -0.00410 -0.00171 3.07306 - D92 2.20754 -0.00012 -0.00081 -0.01077 -0.00511 2.20243 - Item Value Threshold Converged? - Maximum Force 0.004833 0.000450 NO - RMS Force 0.000976 0.000300 NO - Maximum Displacement 0.046808 0.001800 NO - RMS Displacement 0.009760 0.001200 NO - Predicted change in Energy=-1.629612D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:13:26 2024, MaxMem= 13421772800 cpu: 14.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.536406 3.660433 -1.009786 - 2 1 0 -0.603091 3.746948 -1.296876 - 3 1 0 -1.762724 2.729633 -1.183406 - 4 8 0 -1.645606 0.360684 -1.124201 - 5 1 0 -0.699111 0.594956 -0.981347 - 6 1 0 -1.596453 -0.621895 -1.099562 - 7 8 0 1.099353 0.186871 -0.674382 - 8 1 0 1.416873 0.541394 0.173335 - 9 1 0 0.968510 -0.778048 -0.522307 - 10 8 0 0.885614 -4.102245 1.975343 - 11 1 0 1.440707 -3.786253 2.708065 - 12 1 0 0.229192 -4.690226 2.388824 - 13 8 0 -2.366878 -2.383272 -1.412933 - 14 1 0 -1.479362 -2.651868 -1.095476 - 15 1 0 -2.992268 -2.692184 -0.737313 - 16 8 0 0.275230 -2.497815 -0.382098 - 17 1 0 0.223514 -2.749811 0.562706 - 18 1 0 0.858112 -3.206765 -0.747736 - 19 8 0 1.251100 4.035102 -1.822774 - 20 1 0 1.851035 3.478115 -1.297596 - 21 1 0 1.396894 3.774138 -2.748110 - 22 8 0 -3.011040 0.826927 1.231205 - 23 1 0 -2.559028 0.632802 0.371257 - 24 1 0 -3.963157 0.757848 1.044380 - 25 8 0 -0.625002 6.649657 1.285415 - 26 1 0 -0.032539 6.740612 0.502559 - 27 1 0 -0.632872 7.529061 1.701100 - 28 8 0 -2.443958 3.576933 1.807170 - 29 1 0 -2.039248 3.913616 0.982041 - 30 1 0 -2.600329 2.623903 1.627410 - 31 8 0 1.064988 6.777612 -1.009718 - 32 1 0 1.143346 5.840220 -1.285311 - 33 1 0 1.975630 7.075275 -0.843195 - 34 8 0 1.864930 -4.767022 -0.614012 - 35 1 0 1.797096 -4.798368 0.362437 - 36 1 0 2.809484 -4.808988 -0.824308 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980297 0.000000 - 3 H 0.973525 1.546788 0.000000 - 4 O 3.303537 3.547314 2.372581 0.000000 - 5 H 3.177895 3.169200 2.393522 0.985466 0.000000 - 6 H 4.283689 4.484695 3.356697 0.984115 1.516550 - 7 O 4.373254 3.994992 3.862153 2.786996 1.869554 - 8 H 4.455338 4.064154 4.091329 3.330921 2.411130 - 9 H 5.119800 4.852368 4.494499 2.914205 2.208352 - 10 O 8.662352 8.633278 7.979094 5.994329 5.772093 - 11 H 8.839612 8.773013 8.237856 6.434956 6.114374 - 12 H 9.187023 9.244619 8.472477 6.431789 6.336636 - 13 O 6.113802 6.379969 5.153589 2.851822 3.440575 - 14 H 6.313140 6.461676 5.389673 3.017272 3.341210 - 15 H 6.522998 6.890841 5.577353 3.359044 4.015396 - 16 O 6.449809 6.372231 5.667589 3.522974 3.297525 - 17 H 6.830906 6.808024 6.084271 4.001805 3.797736 - 18 H 7.277416 7.126765 6.503799 4.374587 4.114924 - 19 O 2.927715 1.948750 3.346069 4.730778 4.043010 - 20 H 3.404531 2.468807 3.692224 4.687744 3.862106 - 21 H 3.411591 2.471186 3.677292 4.852377 4.197844 - 22 O 3.901967 4.551476 3.317971 2.762197 3.208460 - 23 H 3.481319 4.038101 2.729062 1.773354 2.300057 - 24 H 4.305081 5.070133 3.700389 3.198676 3.845010 - 25 O 3.877379 3.885155 4.770333 6.811686 6.465532 - 26 H 3.746506 3.539141 4.682304 6.778777 6.357310 - 27 H 4.809529 4.826295 5.712395 7.771331 7.435168 - 28 O 2.960720 3.612865 3.182066 4.424315 4.439877 - 29 H 2.069862 2.698849 2.483434 4.149041 4.082201 - 30 H 3.026736 3.715056 2.934868 3.688498 3.812724 - 31 O 4.060057 3.471293 4.940876 6.966879 6.429470 - 32 H 3.465322 2.726163 4.258095 6.150571 5.567749 - 33 H 4.901357 4.234783 5.742442 7.634006 7.011980 - 34 O 9.096577 8.890732 8.347689 6.235184 5.954834 - 35 H 9.194920 9.029764 8.469519 6.377939 6.093008 - 36 H 9.521147 9.223503 8.824105 6.831051 6.444960 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.846445 0.000000 - 8 H 3.471835 0.972178 0.000000 - 9 H 2.633751 0.985554 1.557522 0.000000 - 10 O 5.265789 5.046112 5.009277 4.158775 0.000000 - 11 H 5.808228 5.229071 5.015371 4.439320 0.972039 - 12 H 5.661549 5.824645 5.804208 4.932182 0.973437 - 13 O 1.947872 4.377882 5.038520 3.807200 5.001398 - 14 H 2.033352 3.858177 4.493883 3.135571 4.138434 - 15 H 2.523018 5.003427 5.543088 4.404305 4.938090 - 16 O 2.745365 2.823500 3.293729 1.859542 2.916211 - 17 H 3.256292 3.304782 3.522463 2.370679 2.064702 - 18 H 3.581930 3.402990 3.899908 2.441653 2.866670 - 19 O 5.506289 4.018795 4.027149 4.993745 8.987530 - 20 H 5.360455 3.433032 3.313075 4.415297 8.313003 - 21 H 5.568029 4.154199 4.357279 5.085284 9.198360 - 22 O 3.087493 4.575617 4.561473 4.635469 6.327273 - 23 H 2.159658 3.830922 3.981873 3.902881 6.071187 - 24 H 3.478716 5.376725 5.454383 5.397669 6.928042 - 25 O 7.714097 6.970065 6.535813 7.808838 10.879401 - 26 H 7.695396 6.754102 6.374911 7.653934 10.980877 - 27 H 8.672386 7.908936 7.440632 8.747344 11.733213 - 28 O 5.176631 5.495969 5.175899 6.003105 8.371625 - 29 H 5.009989 5.146181 4.895984 5.772468 8.590430 - 30 H 4.356529 4.992496 4.752798 5.378770 7.583793 - 31 O 7.864098 6.599356 6.357189 7.571980 11.283353 - 32 H 7.021390 5.686433 5.502728 6.664399 10.466656 - 33 H 8.489518 6.945968 6.636049 7.924137 11.578827 - 34 O 5.422085 5.013064 5.385160 4.089485 2.847059 - 35 H 5.576428 5.139499 5.356621 4.199083 1.979104 - 36 H 6.084389 5.282578 5.617939 4.441718 3.469698 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544944 0.000000 - 13 O 5.783483 5.149269 0.000000 - 14 H 4.927530 4.383425 0.980105 0.000000 - 15 H 5.720041 4.913523 0.971083 1.555246 0.000000 - 16 O 3.545069 3.533666 2.838393 1.900325 3.292491 - 17 H 2.675506 2.664573 3.278358 2.378855 3.469095 - 18 H 3.552151 3.526217 3.394287 2.427472 3.884627 - 19 O 9.040909 9.742342 7.379245 7.259474 8.027501 - 20 H 8.305704 9.107243 7.222185 6.979190 7.864101 - 21 H 9.323694 9.969809 7.339099 7.231709 8.069781 - 22 O 6.578798 6.502166 4.208537 4.456624 4.032314 - 23 H 6.402077 6.338721 3.509552 3.755801 3.531594 - 24 H 7.253856 7.004629 4.295710 4.730157 4.002471 - 25 O 10.733093 11.425415 9.586919 9.639344 9.847099 - 26 H 10.855855 11.588381 9.610593 9.636685 9.963680 - 27 H 11.547728 12.268949 10.533676 10.591917 10.769701 - 28 O 8.373693 8.708041 6.774884 6.939292 6.787994 - 29 H 8.624223 9.008383 6.744927 6.909061 6.892098 - 30 H 7.654271 7.879240 5.862592 6.041890 5.831492 - 31 O 11.205280 11.989994 9.790918 9.767096 10.305948 - 32 H 10.426142 11.190408 8.942246 8.889892 9.497658 - 33 H 11.439859 12.325706 10.423343 10.325596 10.958762 - 34 O 3.489709 3.420316 4.922269 3.986223 5.283231 - 35 H 2.579411 2.564423 5.130624 4.179492 5.346351 - 36 H 3.923926 4.122649 5.746764 4.808420 6.176468 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979199 0.000000 - 18 H 0.987953 1.526034 0.000000 - 19 O 6.760687 7.265088 7.331765 0.000000 - 20 H 6.247643 6.700493 6.780550 0.972610 0.000000 - 21 H 6.796584 7.409470 7.281812 0.972422 1.548504 - 22 O 4.945324 4.868499 5.929352 6.146952 6.087973 - 23 H 4.289677 4.384206 5.260348 5.559361 5.507225 - 24 H 5.531555 5.483055 6.494187 6.793339 6.832974 - 25 O 9.341695 9.465320 10.172629 4.473980 4.781358 - 26 H 9.285789 9.494067 10.065128 3.791396 4.175200 - 27 H 10.281178 10.377117 11.112056 5.307993 5.618908 - 28 O 7.006386 6.977950 7.965536 5.199987 5.300594 - 29 H 6.951556 7.049623 7.879508 4.325290 4.529979 - 30 H 6.207975 6.163155 7.183231 5.359922 5.394440 - 31 O 9.330122 9.692904 9.989955 2.866541 3.404030 - 32 H 8.431622 8.834584 9.067429 1.886511 2.465869 - 33 H 9.733860 10.078630 10.343031 3.275236 3.627887 - 34 O 2.780329 2.854479 1.861711 8.905913 8.273437 - 35 H 2.857088 2.590918 2.155777 9.116110 8.441492 - 36 H 3.458253 3.584865 2.526031 9.035675 8.355758 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.629547 0.000000 - 23 H 5.936983 0.990712 0.000000 - 24 H 7.225728 0.972729 1.562149 0.000000 - 25 O 5.350327 6.292877 6.385819 6.776046 0.000000 - 26 H 4.627104 6.661387 6.611031 7.178914 0.985976 - 27 H 6.165620 7.127067 7.282647 7.574392 0.972732 - 28 O 5.961679 2.866331 3.277651 3.291969 3.608665 - 29 H 5.073515 3.245630 3.377420 3.696510 3.094843 - 30 H 6.037054 1.885414 2.354593 2.383146 4.497286 - 31 O 3.486119 7.552907 7.266311 8.107967 2.853082 - 32 H 2.544162 6.980321 6.600681 7.571944 3.223488 - 33 H 3.855015 8.259048 7.971416 8.873670 3.387539 - 34 O 8.816170 7.646710 7.049841 8.200064 11.838418 - 35 H 9.128172 7.450965 6.962292 8.032254 11.737791 - 36 H 8.908786 8.358658 7.737142 8.963834 12.146899 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.555170 0.000000 - 28 O 4.186384 4.348632 0.000000 - 29 H 3.499813 3.945426 0.978766 0.000000 - 30 H 4.980576 5.285537 0.982361 1.547473 0.000000 - 31 O 1.868934 3.285718 5.521948 4.669675 6.135332 - 32 H 2.321613 3.863390 5.249252 4.356787 5.730946 - 33 H 2.440450 3.672008 6.228610 5.426493 6.845291 - 34 O 11.716346 12.759013 9.697950 9.651086 8.921226 - 35 H 11.683975 12.635754 9.498393 9.539398 8.719381 - 36 H 11.967912 13.055840 10.239482 10.141840 9.514455 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980202 0.000000 - 33 H 0.972421 1.553552 0.000000 - 34 O 11.579079 10.652929 11.845032 0.000000 - 35 H 11.679988 10.785268 11.936030 0.979304 0.000000 - 36 H 11.718657 10.788612 11.913495 0.968591 1.559938 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 5.96D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.773262 -0.556462 1.123948 - 2 1 0 2.795341 0.418758 1.026784 - 3 1 0 1.865384 -0.755077 1.413879 - 4 8 0 -0.506398 -0.815898 1.423753 - 5 1 0 -0.346112 0.014652 0.918145 - 6 1 0 -1.490195 -0.840626 1.427552 - 7 8 0 -0.892923 1.526590 -0.035938 - 8 1 0 -0.579160 1.513591 -0.956000 - 9 1 0 -1.848099 1.288089 -0.081460 - 10 8 0 -5.203484 0.043486 -2.199893 - 11 1 0 -4.943682 0.291173 -3.103228 - 12 1 0 -5.748584 -0.756482 -2.302351 - 13 8 0 -3.182966 -1.537284 2.093434 - 14 1 0 -3.522961 -0.859343 1.472623 - 15 1 0 -3.457094 -2.392660 1.724397 - 16 8 0 -3.513713 0.489988 0.134544 - 17 1 0 -3.778969 0.062319 -0.705437 - 18 1 0 -4.257119 1.123988 0.280975 - 19 8 0 2.954297 2.346203 0.787378 - 20 1 0 2.344287 2.661527 0.098591 - 21 1 0 2.700730 2.821393 1.597009 - 22 8 0 0.015764 -2.952938 -0.246617 - 23 1 0 -0.195237 -2.216990 0.382167 - 24 1 0 0.021432 -3.761530 0.294075 - 25 8 0 5.642255 -0.419168 -1.480684 - 26 1 0 5.703556 0.433863 -0.990041 - 27 1 0 6.511779 -0.532688 -1.901691 - 28 8 0 2.704434 -2.483940 -1.122372 - 29 1 0 3.025536 -1.772305 -0.532075 - 30 1 0 1.769290 -2.617169 -0.852579 - 31 8 0 5.687185 2.029937 -0.017830 - 32 1 0 4.751938 2.150718 0.249604 - 33 1 0 5.912900 2.822252 -0.534446 - 34 8 0 -5.890370 1.903155 -0.156473 - 35 1 0 -5.935027 1.462017 -1.029651 - 36 1 0 -5.998681 2.851182 -0.322846 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5412438 0.1469830 0.1343003 - Leave Link 202 at Mon Mar 18 18:13:26 2024, MaxMem= 13421772800 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.5887309046 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3418 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.24D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 199 - GePol: Fraction of low-weight points (<1% of avg) = 5.82% - GePol: Cavity surface area = 421.378 Ang**2 - GePol: Cavity volume = 370.436 Ang**3 - Leave Link 301 at Mon Mar 18 18:13:26 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.49D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:13:26 2024, MaxMem= 13421772800 cpu: 10.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:13:26 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 -0.001998 0.000274 -0.000353 Ang= -0.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.439699833925 - Leave Link 401 at Mon Mar 18 18:13:27 2024, MaxMem= 13421772800 cpu: 23.7 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35048172. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2225. - Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1825 274. - Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2225. - Iteration 1 A^-1*A deviation from orthogonality is 6.55D-15 for 2545 2532. - E= -917.244127721935 - DIIS: error= 4.27D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244127721935 IErMin= 1 ErrMin= 4.27D-04 - ErrMax= 4.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 7.31D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - RMSDP=4.61D-05 MaxDP=2.00D-03 OVMax= 2.70D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.61D-05 CP: 1.00D+00 - E= -917.244244215589 Delta-E= -0.000116493653 Rises=F Damp=F - DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244244215589 IErMin= 2 ErrMin= 4.74D-05 - ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 7.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-01 0.103D+01 - Coeff: -0.293D-01 0.103D+01 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=9.82D-06 MaxDP=5.33D-04 DE=-1.16D-04 OVMax= 5.72D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.21D-06 CP: 1.00D+00 1.07D+00 - E= -917.244243391670 Delta-E= 0.000000823918 Rises=F Damp=F - DIIS: error= 9.35D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244244215589 IErMin= 2 ErrMin= 4.74D-05 - ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 2.10D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.453D-01 0.634D+00 0.411D+00 - Coeff: -0.453D-01 0.634D+00 0.411D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.48D-06 MaxDP=3.39D-04 DE= 8.24D-07 OVMax= 3.39D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.89D-06 CP: 1.00D+00 1.09D+00 6.38D-01 - E= -917.244246539466 Delta-E= -0.000003147796 Rises=F Damp=F - DIIS: error= 3.99D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244246539466 IErMin= 4 ErrMin= 3.99D-06 - ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.10D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.992D-02 0.103D+00 0.854D-01 0.821D+00 - Coeff: -0.992D-02 0.103D+00 0.854D-01 0.821D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.58D-07 MaxDP=1.46D-05 DE=-3.15D-06 OVMax= 1.83D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.99D-07 CP: 1.00D+00 1.09D+00 6.58D-01 1.02D+00 - E= -917.244246546233 Delta-E= -0.000000006767 Rises=F Damp=F - DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244246546233 IErMin= 5 ErrMin= 1.65D-06 - ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 1.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.187D-02 0.109D-01 0.148D-01 0.371D+00 0.605D+00 - Coeff: -0.187D-02 0.109D-01 0.148D-01 0.371D+00 0.605D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.82D-07 MaxDP=9.63D-06 DE=-6.77D-09 OVMax= 9.81D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.40D-07 CP: 1.00D+00 1.09D+00 6.62D-01 1.04D+00 7.79D-01 - E= -917.244246548008 Delta-E= -0.000000001775 Rises=F Damp=F - DIIS: error= 7.90D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244246548008 IErMin= 6 ErrMin= 7.90D-07 - ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 3.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.554D-03-0.966D-02-0.513D-02 0.726D-01 0.348D+00 0.594D+00 - Coeff: 0.554D-03-0.966D-02-0.513D-02 0.726D-01 0.348D+00 0.594D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=6.48D-08 MaxDP=3.44D-06 DE=-1.77D-09 OVMax= 3.71D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.15D-08 CP: 1.00D+00 1.09D+00 6.64D-01 1.05D+00 8.27D-01 - CP: 6.37D-01 - E= -917.244246548493 Delta-E= -0.000000000485 Rises=F Damp=F - DIIS: error= 7.29D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244246548493 IErMin= 7 ErrMin= 7.29D-08 - ErrMax= 7.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 6.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-03-0.363D-02-0.195D-02 0.231D-01 0.120D+00 0.215D+00 - Coeff-Com: 0.647D+00 - Coeff: 0.218D-03-0.363D-02-0.195D-02 0.231D-01 0.120D+00 0.215D+00 - Coeff: 0.647D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=6.86D-09 MaxDP=4.39D-07 DE=-4.85D-10 OVMax= 4.58D-07 - - Error on total polarization charges = 0.01809 - SCF Done: E(RB3LYP) = -917.244246548 A.U. after 7 cycles - NFock= 7 Conv=0.69D-08 -V/T= 2.0095 - KE= 9.086517519212D+02 PE=-3.817187623617D+03 EE= 1.164702894243D+03 - Leave Link 502 at Mon Mar 18 18:13:39 2024, MaxMem= 13421772800 cpu: 304.3 elap: 12.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 274 - Leave Link 701 at Mon Mar 18 18:13:41 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:13:41 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:13:43 2024, MaxMem= 13421772800 cpu: 57.6 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.89469032D+00 4.31293482D+00-2.32547394D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002046394 -0.002606430 -0.000391728 - 2 1 -0.000700260 0.001041723 0.000472530 - 3 1 -0.001381661 0.000782779 -0.000475768 - 4 8 0.009327903 -0.001595227 0.004385789 - 5 1 0.000293146 0.000682038 0.000317975 - 6 1 -0.013441023 0.003369632 -0.006427316 - 7 8 0.001658775 0.001419086 0.002639997 - 8 1 -0.000418937 -0.000568868 -0.001627146 - 9 1 -0.000479850 -0.000913696 -0.000665645 - 10 8 -0.000741655 -0.000762289 0.000869790 - 11 1 -0.000348613 0.000056754 -0.000353876 - 12 1 0.001043791 0.000942072 -0.000884581 - 13 8 0.000770160 0.000233170 0.000689452 - 14 1 0.002438682 -0.002899368 0.001685569 - 15 1 0.000739272 0.000422584 -0.000716881 - 16 8 0.000171798 -0.001782959 0.000412083 - 17 1 0.000519222 -0.000060413 -0.000202241 - 18 1 0.000233845 0.001141431 0.000068952 - 19 8 -0.000956028 -0.001074321 0.001298822 - 20 1 -0.000575881 0.000446032 -0.000782324 - 21 1 -0.000065136 0.000966746 0.000619124 - 22 8 -0.002241513 -0.000719745 -0.000635283 - 23 1 0.000173371 0.001137739 0.000233558 - 24 1 0.002308183 0.000661478 0.000726635 - 25 8 0.002477258 0.003502276 -0.000907688 - 26 1 -0.001440721 0.000322222 0.001466979 - 27 1 -0.000306422 -0.002827672 -0.001415915 - 28 8 0.001874103 0.000058834 -0.000666861 - 29 1 -0.001292823 -0.001637472 0.000448237 - 30 1 -0.001444237 0.000498548 0.000208942 - 31 8 0.001148529 0.000572223 0.001786620 - 32 1 0.001409487 -0.000481346 -0.002008176 - 33 1 -0.002200904 -0.000689501 -0.000196377 - 34 8 -0.001642177 -0.000087768 0.000521677 - 35 1 -0.000266685 0.000247880 -0.000048819 - 36 1 0.001310607 0.000201826 -0.000446109 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013441023 RMS 0.002130569 - Leave Link 716 at Mon Mar 18 18:13:43 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003890075 RMS 0.000781911 - Search for a local minimum. - Step number 48 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .78191D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 46 47 48 - DE= -1.85D-04 DEPred=-1.63D-04 R= 1.13D+00 - TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.5227D+00 3.1439D-01 - Trust test= 1.13D+00 RLast= 1.05D-01 DXMaxT set to 1.50D+00 - ITU= 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 - ITU= 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 - ITU= 0 0 1 0 0 0 1 0 - Eigenvalues --- 0.00007 0.00034 0.00051 0.00066 0.00193 - Eigenvalues --- 0.00345 0.00375 0.00471 0.00551 0.00583 - Eigenvalues --- 0.00631 0.00656 0.00718 0.00762 0.00860 - Eigenvalues --- 0.00907 0.01021 0.01132 0.01214 0.01269 - Eigenvalues --- 0.01432 0.01475 0.01748 0.01963 0.02116 - Eigenvalues --- 0.02431 0.02593 0.02683 0.02898 0.03366 - Eigenvalues --- 0.03532 0.03940 0.04072 0.04325 0.04598 - Eigenvalues --- 0.04941 0.04984 0.05106 0.05347 0.05653 - Eigenvalues --- 0.05971 0.06202 0.06662 0.06755 0.06914 - Eigenvalues --- 0.07802 0.07873 0.08627 0.09310 0.09329 - Eigenvalues --- 0.09490 0.10181 0.10710 0.12081 0.12293 - Eigenvalues --- 0.12851 0.13269 0.13542 0.13811 0.14524 - Eigenvalues --- 0.14980 0.15488 0.15647 0.15903 0.16033 - Eigenvalues --- 0.16117 0.16149 0.16385 0.16866 0.18094 - Eigenvalues --- 0.18408 0.19711 0.20137 0.22601 0.24908 - Eigenvalues --- 0.29548 0.38526 0.41276 0.42553 0.43814 - Eigenvalues --- 0.44218 0.46448 0.48464 0.50039 0.50457 - Eigenvalues --- 0.51459 0.51618 0.52934 0.53144 0.53357 - Eigenvalues --- 0.53370 0.53426 0.53477 0.53743 0.54185 - Eigenvalues --- 0.55071 0.56530 0.58684 0.61256 0.64248 - Eigenvalues --- 0.67198 1.66618 - Eigenvalue 1 is 6.89D-05 Eigenvector: - D20 D24 D22 D29 D30 - 1 0.46907 0.45039 0.43891 -0.42301 -0.42289 - D58 D44 D62 D21 D61 - 1 0.04819 0.03911 -0.03864 0.03743 -0.03197 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 - RFO step: Lambda=-1.02402982D-03. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.85D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.2526542906D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 3.80D-04 Info= 0 Equed=N FErr= 1.65D-13 BErr= 1.17D-17 - Old DIIS coefficients: 6.33861 -5.33861 - DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 - Iteration 1 RMS(Cart)= 0.00363003 RMS(Int)= 0.37557465 - Iteration 2 RMS(Cart)= 0.00066880 RMS(Int)= 0.37552244 - Iteration 3 RMS(Cart)= 0.00065129 RMS(Int)= 0.37547143 - Iteration 4 RMS(Cart)= 0.00063450 RMS(Int)= 0.37542158 - Iteration 5 RMS(Cart)= 0.00061839 RMS(Int)= 0.37537283 - Iteration 6 RMS(Cart)= 0.00060293 RMS(Int)= 0.37532514 - Iteration 7 RMS(Cart)= 0.00058808 RMS(Int)= 0.37527845 - Iteration 8 RMS(Cart)= 0.00057381 RMS(Int)= 0.37523273 - Iteration 9 RMS(Cart)= 0.00056008 RMS(Int)= 0.37518794 - Iteration 10 RMS(Cart)= 0.00054687 RMS(Int)= 0.37514404 - Iteration 11 RMS(Cart)= 0.00053415 RMS(Int)= 0.37510098 - Iteration 12 RMS(Cart)= 0.00052191 RMS(Int)= 0.37505874 - Iteration 13 RMS(Cart)= 0.00051010 RMS(Int)= 0.37501729 - Iteration 14 RMS(Cart)= 0.00018490 RMS(Int)= 0.37500234 - Iteration 15 RMS(Cart)= 0.00018320 RMS(Int)= 0.37498751 - Iteration 16 RMS(Cart)= 0.00018153 RMS(Int)= 0.37497280 - Iteration 17 RMS(Cart)= 0.00017988 RMS(Int)= 0.37495820 - Iteration 18 RMS(Cart)= 0.00017825 RMS(Int)= 0.37494371 - Iteration 19 RMS(Cart)= 0.00017665 RMS(Int)= 0.37492933 - Iteration 20 RMS(Cart)= 0.00017508 RMS(Int)= 0.37491507 - Iteration 21 RMS(Cart)= 0.00017352 RMS(Int)= 0.37490090 - Iteration 22 RMS(Cart)= 0.00017199 RMS(Int)= 0.37488685 - Iteration 23 RMS(Cart)= 0.00017048 RMS(Int)= 0.37487290 - Iteration 24 RMS(Cart)= 0.00016899 RMS(Int)= 0.37485904 - Iteration 25 RMS(Cart)= 0.00016752 RMS(Int)= 0.37484530 - Iteration 26 RMS(Cart)= 0.00016607 RMS(Int)= 0.37483164 - Iteration 27 RMS(Cart)= 0.00016465 RMS(Int)= 0.37481809 - Iteration 28 RMS(Cart)= 0.00016324 RMS(Int)= 0.37480464 - Iteration 29 RMS(Cart)= 0.00016185 RMS(Int)= 0.37479127 - Iteration 30 RMS(Cart)= 0.00016048 RMS(Int)= 0.37477801 - Iteration 31 RMS(Cart)= 0.00015913 RMS(Int)= 0.37476483 - New curvilinear step failed, DQL= 7.67D+00 SP=-4.47D-02. - ITry= 1 IFail=1 DXMaxC= 6.02D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00337599 RMS(Int)= 0.37575654 - Iteration 2 RMS(Cart)= 0.00059396 RMS(Int)= 0.37570922 - Iteration 3 RMS(Cart)= 0.00057987 RMS(Int)= 0.37566287 - Iteration 4 RMS(Cart)= 0.00056630 RMS(Int)= 0.37561743 - Iteration 5 RMS(Cart)= 0.00055324 RMS(Int)= 0.37557288 - Iteration 6 RMS(Cart)= 0.00054065 RMS(Int)= 0.37552918 - Iteration 7 RMS(Cart)= 0.00052852 RMS(Int)= 0.37548630 - Iteration 8 RMS(Cart)= 0.00018611 RMS(Int)= 0.37547126 - Iteration 9 RMS(Cart)= 0.00018444 RMS(Int)= 0.37545634 - Iteration 10 RMS(Cart)= 0.00018279 RMS(Int)= 0.37544153 - Iteration 11 RMS(Cart)= 0.00018117 RMS(Int)= 0.37542684 - Iteration 12 RMS(Cart)= 0.00017957 RMS(Int)= 0.37541226 - Iteration 13 RMS(Cart)= 0.00017800 RMS(Int)= 0.37539779 - Iteration 14 RMS(Cart)= 0.00017645 RMS(Int)= 0.37538342 - Iteration 15 RMS(Cart)= 0.00017492 RMS(Int)= 0.37536917 - Iteration 16 RMS(Cart)= 0.00017341 RMS(Int)= 0.37535502 - Iteration 17 RMS(Cart)= 0.00017192 RMS(Int)= 0.37534097 - Iteration 18 RMS(Cart)= 0.00017045 RMS(Int)= 0.37532702 - Iteration 19 RMS(Cart)= 0.00016900 RMS(Int)= 0.37531318 - Iteration 20 RMS(Cart)= 0.00016757 RMS(Int)= 0.37529943 - Iteration 21 RMS(Cart)= 0.00016617 RMS(Int)= 0.37528578 - Iteration 22 RMS(Cart)= 0.00016478 RMS(Int)= 0.37527223 - Iteration 23 RMS(Cart)= 0.00016341 RMS(Int)= 0.37525877 - Iteration 24 RMS(Cart)= 0.00016205 RMS(Int)= 0.37524541 - Iteration 25 RMS(Cart)= 0.00016072 RMS(Int)= 0.37523214 - New curvilinear step failed, DQL= 7.67D+00 SP=-5.69D-02. - ITry= 2 IFail=1 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00313343 RMS(Int)= 0.37594855 - Iteration 2 RMS(Cart)= 0.00018189 RMS(Int)= 0.37593383 - Iteration 3 RMS(Cart)= 0.00018033 RMS(Int)= 0.37591921 - Iteration 4 RMS(Cart)= 0.00017879 RMS(Int)= 0.37590470 - Iteration 5 RMS(Cart)= 0.00017727 RMS(Int)= 0.37589030 - New curvilinear step failed, DQL= 7.67D+00 SP=-6.42D-02. - ITry= 3 IFail=1 DXMaxC= 1.66D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00290234 RMS(Int)= 0.37615024 - New curvilinear step failed, DQL= 7.67D+00 SP=-7.64D-02. - ITry= 4 IFail=1 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00268570 RMS(Int)= 0.37636095 - New curvilinear step failed, DQL= 7.66D+00 SP=-2.13D-01. - ITry= 5 IFail=1 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.34D+00 SP=-6.32D-03. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.35D+00 SP=-1.94D-02. - ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.35D+00 SP=-3.34D-02. - ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.36D+00 SP=-4.83D-02. - ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.36D+00 SP=-6.40D-02. - ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00725547 RMS(Int)= 0.38238916 XScale= 0.08626371 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00145109 RMS(Int)= 0.38316146 XScale= 0.08619330 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00029022 RMS(Int)= 0.03247629 XScale=125.06145916 - RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00029022 RMS(Int)= 0.03221659 XScale= 62.39244241 - RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00029022 RMS(Int)= 0.03196556 XScale= 40.38635137 - RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00029022 RMS(Int)= 0.03192509 XScale= 12.82554293 - RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00029025 RMS(Int)= 0.38328191 XScale= 0.08616588 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00028096 RMS(Int)= 0.38325337 XScale= 0.08617254 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00005619 RMS(Int)= 0.03958278 XScale= 1.49869925 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00005624 RMS(Int)= 0.38147524 XScale= 0.08658215 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00005615 RMS(Int)= 0.38146926 XScale= 0.08658352 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.34501458 XScale= 0.09586194 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.04560840 XScale= 1.06026323 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.06270446 XScale= 0.62798751 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.06270251 XScale= 0.62801478 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.04763540 XScale= 0.97342915 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.04598099 XScale= 1.04289929 - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85249 -0.00207 -0.00046 0.00092 0.00002 1.85251 - R2 1.83970 -0.00158 -0.00203 -0.00455 -0.00022 1.83948 - R3 3.91147 -0.00081 -0.00276 0.01089 0.00027 3.91175 - R4 3.68260 -0.00134 -0.00476 -0.02618 -0.00104 3.68156 - R5 4.48353 -0.00021 0.00354 -0.00676 -0.00011 4.48342 - R6 5.15718 -0.00094 -0.00856 -0.01963 -0.00095 5.15623 - R7 1.86226 0.00105 0.00109 0.00227 0.00011 1.86237 - R8 1.85971 -0.00160 -0.00069 -0.00154 -0.00008 1.85963 - R9 3.35115 0.00087 0.00744 0.01161 0.00064 3.35179 - R10 4.17318 0.00065 0.01727 0.03465 0.00175 4.17493 - R11 3.84248 0.00170 0.02080 0.03949 0.00203 3.84450 - R12 5.18799 0.00093 0.00587 0.04080 0.00157 5.18956 - R13 1.83715 -0.00183 -0.00198 -0.00305 -0.00017 1.83698 - R14 1.86243 0.00069 0.00061 0.00280 0.00012 1.86254 - R15 7.59442 -0.00033 0.00915 0.04177 0.00171 7.59614 - R16 6.26080 0.00025 0.00785 0.03065 0.00129 6.26210 - R17 1.83689 -0.00045 -0.00057 -0.00053 -0.00004 1.83685 - R18 1.83953 -0.00118 -0.00140 -0.00308 -0.00015 1.83938 - R19 3.90172 -0.00035 -0.00038 -0.00811 -0.00029 3.90144 - R20 3.73996 0.00007 0.00088 0.00061 0.00005 3.74002 - R21 4.84606 -0.00044 -0.00300 -0.00909 -0.00041 4.84565 - R22 1.85213 -0.00117 -0.00074 -0.00062 -0.00004 1.85209 - R23 1.83508 -0.00111 -0.00073 -0.00152 -0.00007 1.83501 - R24 4.58726 -0.00039 -0.00253 -0.00905 -0.00039 4.58687 - R25 1.85042 -0.00041 -0.00008 -0.00058 -0.00002 1.85040 - R26 1.86696 -0.00052 -0.00179 -0.00213 -0.00013 1.86683 - R27 4.07383 -0.00053 -0.00355 -0.01593 -0.00065 4.07317 - R28 1.83797 -0.00082 -0.00056 -0.00041 -0.00003 1.83793 - R29 1.83761 -0.00058 -0.00005 0.00056 0.00002 1.83763 - R30 3.56499 -0.00043 -0.00072 0.00108 0.00001 3.56500 - R31 4.80777 -0.00032 -0.00768 -0.03000 -0.00127 4.80650 - R32 1.87217 0.00003 -0.00057 -0.00071 -0.00004 1.87213 - R33 1.83819 -0.00244 -0.00206 -0.00367 -0.00019 1.83800 - R34 1.86323 -0.00200 -0.00198 -0.00327 -0.00018 1.86305 - R35 1.83820 -0.00316 -0.00269 -0.00683 -0.00032 1.83788 - R36 6.81939 0.00083 0.00710 0.03143 0.00130 6.82068 - R37 5.84840 0.00032 0.01297 0.04338 0.00190 5.85030 - R38 1.84960 -0.00125 -0.00071 0.00051 -0.00001 1.84959 - R39 1.85639 -0.00029 -0.00064 0.00028 -0.00001 1.85638 - R40 1.85231 0.00042 -0.00043 -0.00024 -0.00002 1.85229 - R41 1.83761 -0.00230 -0.00278 -0.00409 -0.00023 1.83738 - R42 1.85062 -0.00010 0.00157 -0.00013 0.00005 1.85067 - R43 1.83037 0.00136 0.00268 0.00176 0.00015 1.83052 - A1 1.82707 0.00015 0.00517 0.00812 0.00045 1.82752 - A2 2.09707 -0.00216 -0.00574 -0.02499 -0.00103 2.09604 - A3 1.80503 0.00243 0.00197 0.01386 0.00053 1.80556 - A4 3.07769 -0.00130 0.00547 0.02381 0.00098 3.07867 - A5 2.78970 -0.00018 0.00187 -0.00366 -0.00006 2.78964 - A6 2.34739 -0.00050 -0.00375 -0.00734 -0.00037 2.34701 - A7 1.38337 0.00061 0.00179 0.00901 0.00036 1.38373 - A8 3.14100 0.00162 0.00530 0.01218 0.00059 3.14159 - A9 1.75764 0.00101 0.00351 0.00317 0.00022 1.75786 - A10 1.72928 -0.00020 0.00316 0.00236 0.00019 1.72947 - A11 2.22384 0.00078 0.00215 -0.01490 -0.00043 2.22342 - A12 3.11733 0.00015 0.01044 -0.00040 0.00034 3.11767 - A13 2.37869 0.00012 -0.00033 0.00899 0.00030 2.37899 - A14 0.76417 -0.00013 -0.00280 -0.01032 -0.00044 0.76374 - A15 1.83988 0.00067 0.00329 0.00799 0.00038 1.84026 - A16 1.45821 0.00012 0.00154 0.00493 0.00022 1.45842 - A17 2.97780 -0.00082 -0.00498 -0.01706 -0.00074 2.97706 - A18 1.54970 0.00009 -0.00195 -0.00946 -0.00038 1.54932 - A19 0.99972 0.00012 0.00181 -0.00581 -0.00013 0.99959 - A20 1.83512 0.00005 0.00017 0.00199 0.00007 1.83519 - A21 2.07822 -0.00007 -0.00111 -0.00519 -0.00021 2.07801 - A22 2.05518 0.00015 0.00155 0.00674 0.00028 2.05546 - A23 2.06012 -0.00010 0.00293 0.00409 0.00024 2.06035 - A24 1.39031 -0.00035 -0.00165 -0.00281 -0.00015 1.39016 - A25 1.84486 -0.00004 -0.00106 0.00112 0.00000 1.84486 - A26 1.23832 0.00008 -0.00239 -0.02866 -0.00104 1.23727 - A27 1.85871 -0.00022 -0.00287 0.00522 0.00008 1.85878 - A28 2.94636 -0.00052 -0.00571 -0.02757 -0.00112 2.94524 - A29 1.97360 -0.00001 0.00255 0.01003 0.00042 1.97402 - A30 2.49120 -0.00006 0.00268 -0.00332 -0.00002 2.49118 - A31 1.77581 0.00011 -0.00053 -0.00086 -0.00005 1.77577 - A32 2.51800 0.00032 0.00111 0.00125 0.00008 2.51808 - A33 0.82421 0.00021 -0.00257 -0.00200 -0.00015 0.82406 - A34 2.29422 -0.00024 0.00022 0.00459 0.00016 2.29438 - A35 2.20954 -0.00023 0.00064 0.00160 0.00007 2.20961 - A36 1.31333 -0.00002 0.00568 0.01845 0.00081 1.31414 - A37 1.93532 0.00005 0.00256 0.01104 0.00046 1.93578 - A38 1.93882 0.00010 0.00551 0.01216 0.00059 1.93941 - A39 1.58105 -0.00027 0.00036 0.01316 0.00045 1.58151 - A40 0.82389 -0.00012 -0.00360 -0.01852 -0.00074 0.82314 - A41 1.59140 0.00038 0.00339 0.02355 0.00091 1.59231 - A42 2.55472 -0.00084 0.00278 0.00423 0.00023 2.55495 - A43 1.84176 0.00002 -0.00201 -0.00340 -0.00018 1.84157 - A44 2.01458 -0.00039 0.00158 0.00199 0.00012 2.01470 - A45 2.30033 0.00005 0.00368 0.01713 0.00070 2.30103 - A46 1.83999 0.00068 0.00055 0.00197 0.00009 1.84008 - A47 2.06810 -0.00038 -0.00335 -0.00115 -0.00015 2.06795 - A48 1.83461 -0.00015 -0.00028 0.00256 0.00008 1.83469 - A49 2.09004 0.00015 0.00281 0.01018 0.00044 2.09048 - A50 1.85283 0.00035 0.00207 0.01155 0.00046 1.85329 - A51 2.35171 -0.00008 -0.00286 -0.01305 -0.00053 2.35117 - A52 2.56337 -0.00027 -0.00191 -0.01576 -0.00059 2.56278 - A53 2.64632 0.00096 0.00554 0.00900 0.00049 2.64681 - A54 1.81860 0.00116 -0.00077 -0.00171 -0.00008 1.81851 - A55 1.66238 -0.00389 0.00156 -0.00062 0.00003 1.66241 - A56 2.62523 0.00302 0.00194 0.00859 0.00035 2.62559 - A57 1.84006 0.00014 -0.00029 0.00244 0.00007 1.84013 - A58 3.11846 -0.00023 -0.00059 0.00260 0.00007 3.11853 - A59 2.81221 0.00017 -0.00188 -0.00757 -0.00032 2.81189 - A60 1.85735 0.00030 0.00136 0.00044 0.00006 1.85741 - A61 1.53019 0.00015 0.00084 0.00131 0.00007 1.53026 - A62 2.55573 -0.00009 -0.00034 0.00056 0.00001 2.55574 - A63 1.68050 -0.00006 0.00227 0.00216 0.00015 1.68065 - A64 2.54792 -0.00016 -0.00084 -0.00433 -0.00017 2.54774 - A65 1.03917 -0.00021 -0.00042 0.00122 0.00003 1.03920 - A66 3.48692 0.00081 0.00668 0.00553 0.00041 3.48733 - A67 3.19959 0.00042 -0.00068 0.00066 -0.00000 3.19959 - A68 1.95680 -0.00044 0.00184 -0.02549 -0.00079 1.95601 - A69 3.07813 -0.00033 0.00701 -0.00464 0.00008 3.07821 - D1 -3.04264 0.00006 0.00432 0.01116 0.00053 -3.04211 - D2 -1.02768 0.00208 0.00759 0.02108 0.00097 -1.02671 - D3 0.96621 -0.00078 -0.00199 -0.01351 -0.00052 0.96569 - D4 2.07738 -0.00110 -0.00460 -0.01636 -0.00071 2.07668 - D5 -1.24356 0.00039 0.00105 0.00412 0.00017 -1.24339 - D6 -0.13239 0.00008 -0.00156 0.00128 -0.00001 -0.13240 - D7 0.90728 -0.00055 -0.00358 -0.00647 -0.00034 0.90694 - D8 -2.15118 -0.00084 -0.00383 -0.01516 -0.00064 -2.15182 - D9 2.93366 0.00031 0.00141 0.00076 0.00007 2.93374 - D10 -0.12480 0.00003 0.00115 -0.00793 -0.00023 -0.12503 - D11 2.51342 0.00015 0.00342 -0.01334 -0.00034 2.51308 - D12 1.96320 0.00041 0.00531 0.00647 0.00039 1.96360 - D13 -2.27775 0.00053 0.00786 0.01678 0.00082 -2.27692 - D14 -0.08953 0.00094 0.00289 -0.00376 -0.00004 -0.08956 - D15 -0.47266 0.00021 -0.00869 0.02333 0.00049 -0.47217 - D16 -0.48416 0.00004 0.00510 0.02991 0.26047 -0.22369 - D17 0.42774 -0.00047 0.00092 -0.00264 -0.00006 0.42768 - D18 3.04205 0.00044 0.00635 0.00837 0.00049 3.04254 - D19 -0.09955 0.00045 0.00646 0.00852 0.00050 -0.09905 - D20 -1.39209 0.00009 0.06897 0.04322 -0.25545 -1.64754 - D21 0.21842 -0.00004 -0.01324 -0.01300 -0.26017 -0.04176 - D22 -1.40359 -0.00008 0.08274 0.04977 0.00452 -1.39906 - D23 0.20692 -0.00021 0.00054 -0.00645 -0.00020 0.20672 - D24 2.92279 0.00036 0.08091 0.07526 0.00532 2.92811 - D25 -1.74989 0.00023 -0.00130 0.01904 0.00060 -1.74929 - D26 -1.49587 0.00023 -0.00043 -0.02275 -0.00078 -1.49664 - D27 1.02343 0.00004 -0.04390 0.03434 -0.00032 1.02311 - D28 3.06658 0.00117 0.00815 -0.01274 -0.00015 3.06643 - D29 -1.54179 0.00025 -0.08812 -0.03345 -0.00416 -1.54595 - D30 1.40015 -0.00026 -0.09300 -0.05854 -0.00516 1.39498 - D31 3.10558 0.00053 0.00471 0.02180 0.00089 3.10647 - D32 -0.23567 0.00001 -0.00017 -0.00330 -0.00012 -0.23579 - D33 1.56312 -0.00019 -0.02328 -0.01061 -0.00114 1.56198 - D34 -1.96684 0.00007 -0.00290 0.01624 0.00045 -1.96639 - D35 -1.61352 0.00002 -0.00853 -0.01164 -0.00068 -1.61419 - D36 1.13971 0.00028 0.01185 0.01521 0.00091 1.14062 - D37 3.04553 0.00033 0.00170 0.01648 0.00061 3.04614 - D38 -0.14536 0.00008 0.00040 0.00018 0.00002 -0.14534 - D39 2.00998 -0.00039 -0.00654 0.00194 -0.00015 2.00983 - D40 -0.82658 -0.00036 -0.00772 0.07368 0.00221 -0.82437 - D41 -1.67584 -0.00028 0.00128 0.00168 0.00010 -1.67574 - D42 0.73726 0.00002 0.00193 0.01895 0.00070 0.73796 - D43 2.66110 -0.00028 -0.00303 -0.00295 -0.00020 2.66090 - D44 -0.49137 -0.00012 0.00933 0.05636 0.00221 -0.48916 - D45 1.17010 -0.00024 0.00274 -0.06688 -0.00215 1.16796 - D46 -2.69998 0.00005 0.00340 -0.04961 -0.00154 -2.70152 - D47 -0.77614 -0.00025 -0.00157 -0.07151 -0.00245 -0.77858 - D48 2.35458 -0.00008 0.01079 -0.01220 -0.00004 2.35454 - D49 0.92358 -0.00015 0.00298 0.02698 0.00101 0.92459 - D50 2.01436 0.00008 0.00348 0.02040 0.00080 2.01516 - D51 -2.01037 -0.00002 0.00587 0.02240 0.00095 -2.00942 - D52 -0.01219 0.00011 0.00266 0.01453 0.00058 -0.01161 - D53 -2.06038 0.00020 0.00385 0.00522 0.00030 -2.06008 - D54 -2.26656 0.00002 -0.00188 -0.00987 -0.00040 -2.26695 - D55 -0.00918 -0.00004 0.00188 -0.00160 0.00001 -0.00917 - D56 -0.21535 -0.00022 -0.00385 -0.01669 -0.00069 -0.21604 - D57 -1.98982 0.00005 0.00034 0.01298 0.00045 -1.98937 - D58 2.92152 0.00010 0.02060 0.09714 0.00394 2.92545 - D59 0.65815 0.00006 0.00175 0.01070 0.00042 0.65857 - D60 2.49872 0.00003 0.00086 0.00850 0.00031 2.49904 - D61 1.96887 -0.00012 -0.01996 -0.08445 -0.00349 1.96538 - D62 -2.47375 -0.00015 -0.02086 -0.08664 -0.00359 -2.47734 - D63 2.94423 0.00006 0.00461 -0.00385 0.00003 2.94426 - D64 0.03902 -0.00007 -0.00826 -0.01865 -0.00090 0.03812 - D65 -0.80005 -0.00034 -0.01119 -0.01064 -0.00073 -0.80078 - D66 -2.82224 -0.00023 -0.01011 -0.01531 -0.00085 -2.82309 - D67 1.97776 -0.00011 0.00823 0.01603 0.00082 1.97857 - D68 -0.04444 -0.00000 0.00931 0.01137 0.00069 -0.04374 - D69 -1.03823 -0.00000 -0.00524 -0.00488 -0.00034 -1.03857 - D70 -0.72500 -0.00018 -0.00552 -0.00402 -0.00032 -0.72532 - D71 1.97166 -0.00015 -0.00897 -0.01423 -0.00078 1.97088 - D72 0.04016 0.00006 -0.00833 -0.00500 -0.00045 0.03971 - D73 0.35339 -0.00012 -0.00861 -0.00414 -0.00043 0.35296 - D74 3.05005 -0.00009 -0.01206 -0.01435 -0.00089 3.04917 - D75 0.49414 -0.00005 0.00077 -0.01801 -0.00058 0.49356 - D76 -0.26607 0.00026 -0.00089 -0.00823 -0.00031 -0.26637 - D77 -1.60679 -0.00021 -0.00603 -0.03658 -0.00143 -1.60822 - D78 2.25973 -0.00054 0.00340 0.00503 0.00028 2.26001 - D79 -0.45454 0.00004 -0.00490 0.00059 -0.00015 -0.45469 - D80 -1.56481 -0.00007 -0.01452 -0.05431 -0.00232 -1.56712 - D81 -2.43646 0.00022 -0.00832 -0.01919 -0.00093 -2.43739 - D82 1.69372 -0.00097 -0.00854 -0.03173 -0.00135 1.69236 - D83 0.27833 0.00007 -0.00133 -0.02585 -0.00091 0.27742 - D84 -3.00950 -0.00080 -0.00486 -0.02867 -0.00113 -3.01063 - D85 -0.26047 0.00071 0.00825 -0.01901 -0.00036 -0.26083 - D86 2.53513 0.00038 0.00800 -0.02411 -0.00054 2.53459 - D87 0.19700 -0.00068 -0.00709 0.00062 -0.00022 0.19678 - D88 -3.07336 0.00012 -0.01446 -0.03377 -0.00162 -3.07498 - D89 -1.57720 -0.00046 -0.01558 -0.00829 -0.00080 -1.57800 - D90 2.44201 0.00012 -0.00346 -0.01501 -0.00062 2.44139 - D91 3.07306 -0.00046 -0.00342 -0.01494 -0.00062 3.07245 - D92 2.20243 -0.00011 -0.01022 -0.03247 -0.00143 2.20100 - Item Value Threshold Converged? - Maximum Force 0.003890 0.000450 NO - RMS Force 0.000782 0.000300 NO - Maximum Displacement 0.004860 0.001800 NO - RMS Displacement 0.001219 0.001200 NO - Predicted change in Energy=-9.019132D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:13:45 2024, MaxMem= 13421772800 cpu: 25.5 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.537378 3.660328 -1.010159 - 2 1 0 -0.603950 3.747519 -1.296706 - 3 1 0 -1.763305 2.729554 -1.183766 - 4 8 0 -1.645137 0.360715 -1.124518 - 5 1 0 -0.698675 0.595085 -0.981195 - 6 1 0 -1.596121 -0.621832 -1.099942 - 7 8 0 1.100156 0.185844 -0.673720 - 8 1 0 1.417340 0.540245 0.174072 - 9 1 0 0.969118 -0.779188 -0.522132 - 10 8 0 0.886331 -4.103083 1.975385 - 11 1 0 1.441588 -3.786846 2.707851 - 12 1 0 0.230208 -4.691108 2.389091 - 13 8 0 -2.366159 -2.383281 -1.413427 - 14 1 0 -1.479231 -2.652890 -1.095259 - 15 1 0 -2.992399 -2.691198 -0.738196 - 16 8 0 0.275147 -2.499230 -0.382084 - 17 1 0 0.224038 -2.750888 0.562831 - 18 1 0 0.857982 -3.208120 -0.747722 - 19 8 0 1.249913 4.035127 -1.822020 - 20 1 0 1.849877 3.477747 -1.297321 - 21 1 0 1.396196 3.775172 -2.747573 - 22 8 0 -3.009969 0.827624 1.231479 - 23 1 0 -2.558210 0.633273 0.371475 - 24 1 0 -3.962080 0.759468 1.044813 - 25 8 0 -0.625834 6.651823 1.283701 - 26 1 0 -0.033331 6.742903 0.501007 - 27 1 0 -0.634524 7.531218 1.698995 - 28 8 0 -2.443997 3.578157 1.807409 - 29 1 0 -2.039650 3.914255 0.981869 - 30 1 0 -2.600635 2.625067 1.628232 - 31 8 0 1.065783 6.777719 -1.008805 - 32 1 0 1.143419 5.840295 -1.284453 - 33 1 0 1.976376 7.074203 -0.840623 - 34 8 0 1.864092 -4.768533 -0.614443 - 35 1 0 1.796952 -4.799512 0.362092 - 36 1 0 2.808609 -4.809651 -0.825437 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980306 0.000000 - 3 H 0.973409 1.546969 0.000000 - 4 O 3.303353 3.547416 2.372524 0.000000 - 5 H 3.178046 3.169599 2.393831 0.985526 0.000000 - 6 H 4.283504 4.484902 3.356600 0.984076 1.516706 - 7 O 4.375136 3.997201 3.863938 2.787549 1.870243 - 8 H 4.457318 4.066375 4.093080 3.331266 2.411466 - 9 H 5.121523 4.854439 4.496128 2.914889 2.209276 - 10 O 8.663625 8.634782 7.980334 5.995267 5.772902 - 11 H 8.840715 8.774243 8.238901 6.435618 6.114827 - 12 H 9.188349 9.246153 8.473820 6.432984 6.337625 - 13 O 6.113486 6.380102 5.153373 2.851815 3.440638 - 14 H 6.314059 6.463120 5.390661 3.018310 3.342397 - 15 H 6.521728 6.890115 5.576177 3.358352 4.014956 - 16 O 6.451347 6.374262 5.669053 3.523916 3.298795 - 17 H 6.832319 6.809753 6.085670 4.002878 3.798810 - 18 H 7.278887 7.128782 6.505171 4.375404 4.116073 - 19 O 2.927214 1.948199 3.345351 4.729601 4.042013 - 20 H 3.404305 2.468611 3.691582 4.686243 3.860673 - 21 H 3.411400 2.471105 3.677126 4.852064 4.197800 - 22 O 3.900984 4.550432 3.317365 2.762515 3.208128 - 23 H 3.480528 4.037386 2.728561 1.773692 2.299793 - 24 H 4.303148 5.068353 3.698975 3.198941 3.844678 - 25 O 3.878369 3.885095 4.771418 6.812969 6.466772 - 26 H 3.748072 3.539732 4.683828 6.780308 6.358873 - 27 H 4.810243 4.826130 5.713180 7.772366 7.436226 - 28 O 2.960980 3.612477 3.182860 4.425642 4.440854 - 29 H 2.070007 2.698321 2.483919 4.149717 4.082734 - 30 H 3.027109 3.715092 2.935876 3.690244 3.814104 - 31 O 4.061351 3.471744 4.941861 6.967096 6.429544 - 32 H 3.466146 2.726382 4.258626 6.150400 5.567540 - 33 H 4.902015 4.234728 5.742730 7.633275 7.011036 - 34 O 9.097928 8.892685 8.348859 6.235708 5.955727 - 35 H 9.196180 9.031482 8.470652 6.378552 6.093788 - 36 H 9.521674 9.224576 8.824421 6.830665 6.444880 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.846737 0.000000 - 8 H 3.471956 0.972089 0.000000 - 9 H 2.634212 0.985615 1.557725 0.000000 - 10 O 5.266812 5.045629 5.008712 4.158452 0.000000 - 11 H 5.808982 5.228179 5.014413 4.438696 0.972020 - 12 H 5.662847 5.824283 5.803676 4.931970 0.973357 - 13 O 1.947802 4.377545 5.038057 3.806782 5.002045 - 14 H 2.034424 3.858670 4.494156 3.135864 4.138575 - 15 H 2.522445 5.003052 5.542586 4.404098 4.939787 - 16 O 2.746195 2.824059 3.294286 1.860041 2.916085 - 17 H 3.257403 3.304699 3.522309 2.370631 2.064551 - 18 H 3.582675 3.403397 3.900362 2.441915 2.866544 - 19 O 5.505322 4.019702 4.028227 4.994615 8.987933 - 20 H 5.359143 3.433306 3.313760 4.415672 8.313123 - 21 H 5.567970 4.155933 4.359037 5.086961 9.199630 - 22 O 3.087946 4.575455 4.560896 4.635745 6.328225 - 23 H 2.160086 3.830961 3.981535 3.903284 6.072105 - 24 H 3.479328 5.376675 5.453844 5.398101 6.929463 - 25 O 7.715521 6.972763 6.538901 7.811839 10.882696 - 26 H 7.697056 6.757204 6.378425 7.657257 10.984307 - 27 H 8.673577 7.911599 7.443738 8.750310 11.736539 - 28 O 5.177982 5.497710 5.177512 6.005213 8.373814 - 29 H 5.010662 5.147854 4.897679 5.774349 8.592214 - 30 H 4.358249 4.994461 4.754492 5.381093 7.586004 - 31 O 7.864312 6.600476 6.358371 7.573179 11.284036 - 32 H 7.021268 5.687503 5.503895 6.665514 10.467254 - 33 H 8.488754 6.945870 6.635868 7.924126 11.577989 - 34 O 5.422537 5.013279 5.385580 4.089544 2.847112 - 35 H 5.577051 5.139281 5.356535 4.198829 1.979131 - 36 H 6.083981 5.281742 5.617476 4.440760 3.469726 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544908 0.000000 - 13 O 5.783931 5.150372 0.000000 - 14 H 4.927544 4.383744 0.980082 0.000000 - 15 H 5.721532 4.915767 0.971044 1.555198 0.000000 - 16 O 3.544889 3.533519 2.837888 1.900019 3.292495 - 17 H 2.675209 2.664529 3.278696 2.379074 3.470116 - 18 H 3.551972 3.526039 3.393907 2.427267 3.884937 - 19 O 9.041002 9.742712 7.378271 7.259888 8.025916 - 20 H 8.305566 9.107314 7.220809 6.979147 7.862324 - 21 H 9.324581 9.971095 7.339059 7.233131 8.069157 - 22 O 6.579466 6.503478 4.209504 4.457673 4.032621 - 23 H 6.402693 6.339959 3.510321 3.756909 3.531571 - 24 H 7.254949 7.006507 4.297299 4.731663 4.003310 - 25 O 10.736305 11.428770 9.588343 9.641858 9.847880 - 26 H 10.859151 11.591847 9.612199 9.639482 9.964636 - 27 H 11.551043 12.272296 10.534847 10.594217 10.770202 - 28 O 8.375669 8.710366 6.776325 6.941340 6.788642 - 29 H 8.625832 9.010261 6.745591 6.910565 6.891905 - 30 H 7.656224 7.881560 5.864317 6.044152 5.832335 - 31 O 11.205570 11.990742 9.791111 9.768365 10.305458 - 32 H 10.426372 11.191038 8.942090 8.890910 9.496829 - 33 H 11.438534 12.324882 10.422558 10.325812 10.957293 - 34 O 3.489965 3.420057 4.921669 3.985591 5.283573 - 35 H 2.579606 2.564208 5.130510 4.179143 5.347290 - 36 H 3.924157 4.122548 5.745540 4.807286 6.176338 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979188 0.000000 - 18 H 0.987883 1.525941 0.000000 - 19 O 6.761760 7.265668 7.332963 0.000000 - 20 H 6.248335 6.700703 6.781352 0.972593 0.000000 - 21 H 6.798559 7.410950 7.283916 0.972432 1.548392 - 22 O 4.946062 4.869460 5.930052 6.144797 6.085728 - 23 H 4.290493 4.385210 5.261109 5.557502 5.505193 - 24 H 5.532562 5.484386 6.495224 6.790696 6.830336 - 25 O 9.344965 9.468522 10.175798 4.473369 4.781796 - 26 H 9.289350 9.497480 10.068596 3.791467 4.176326 - 27 H 10.284370 10.380255 11.115186 5.307664 5.619678 - 28 O 7.008727 6.980272 7.967767 5.198707 5.299697 - 29 H 6.953520 7.051525 7.881369 4.324075 4.529201 - 30 H 6.210468 6.165610 7.185628 5.359033 5.393791 - 31 O 9.331649 9.693964 9.991412 2.866537 3.404094 - 32 H 8.433021 8.835505 9.068813 1.886518 2.465944 - 33 H 9.734221 10.078333 10.343384 3.275191 3.627543 - 34 O 2.780014 2.854232 1.861427 8.907294 8.274519 - 35 H 2.856744 2.590601 2.155431 9.117041 8.442126 - 36 H 3.457317 3.584104 2.525052 9.036194 8.356005 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.628362 0.000000 - 23 H 5.936103 0.990689 0.000000 - 24 H 7.224111 0.972628 1.562101 0.000000 - 25 O 5.349290 6.293498 6.386641 6.775504 0.000000 - 26 H 4.626473 6.662168 6.612063 7.178600 0.985883 - 27 H 6.164712 7.127375 7.283167 7.573452 0.972563 - 28 O 5.961020 2.866610 3.278307 3.291070 3.609350 - 29 H 5.072782 3.245168 3.377326 3.694913 3.095846 - 30 H 6.036975 1.885674 2.355521 2.382093 4.498145 - 31 O 3.485366 7.552103 7.265860 8.106547 2.851842 - 32 H 2.543492 6.979070 6.599791 7.570100 3.222460 - 33 H 3.854436 8.256936 7.969770 8.871078 3.385655 - 34 O 8.818393 7.647279 7.050411 8.200988 11.841757 - 35 H 9.129941 7.451643 6.962950 8.033357 11.741053 - 36 H 8.910033 8.358566 7.736974 8.964104 12.149455 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.555007 0.000000 - 28 O 4.187316 4.348866 0.000000 - 29 H 3.501113 3.946019 0.978762 0.000000 - 30 H 4.981793 5.285917 0.982355 1.547416 0.000000 - 31 O 1.867832 3.284963 5.521487 4.669681 6.135235 - 32 H 2.321058 3.862805 5.248470 4.356349 5.730565 - 33 H 2.438987 3.670875 6.226887 5.425423 6.843909 - 34 O 11.719966 12.762404 9.700116 9.652887 8.923492 - 35 H 11.687454 12.639078 9.500523 9.541141 8.721597 - 36 H 11.970697 13.058521 10.240951 10.142904 9.516063 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980190 0.000000 - 33 H 0.972300 1.553490 0.000000 - 34 O 11.580534 10.654366 11.845429 0.000000 - 35 H 11.681021 10.786275 11.935822 0.979330 0.000000 - 36 H 11.719139 10.789111 11.912969 0.968670 1.560057 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.65D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.773339 -0.557063 1.124606 - 2 1 0 2.795949 0.418109 1.027002 - 3 1 0 1.865478 -0.755478 1.414339 - 4 8 0 -0.506264 -0.815643 1.423736 - 5 1 0 -0.345988 0.014792 0.917820 - 6 1 0 -1.490016 -0.840597 1.427632 - 7 8 0 -0.894172 1.526861 -0.036617 - 8 1 0 -0.580498 1.513684 -0.956612 - 9 1 0 -1.849406 1.288247 -0.081651 - 10 8 0 -5.204320 0.043681 -2.200220 - 11 1 0 -4.944304 0.291791 -3.103357 - 12 1 0 -5.749387 -0.756156 -2.303113 - 13 8 0 -3.182803 -1.537166 2.093362 - 14 1 0 -3.523857 -0.860059 1.472259 - 15 1 0 -3.455756 -2.393096 1.724845 - 16 8 0 -3.515140 0.489314 0.134654 - 17 1 0 -3.780045 0.062264 -0.705740 - 18 1 0 -4.258566 1.123161 0.281181 - 19 8 0 2.954132 2.345046 0.787475 - 20 1 0 2.343704 2.660576 0.099176 - 21 1 0 2.701470 2.820688 1.597137 - 22 8 0 0.016791 -2.952019 -0.247730 - 23 1 0 -0.194515 -2.216410 0.381312 - 24 1 0 0.023473 -3.760684 0.292659 - 25 8 0 5.644615 -0.418260 -1.478902 - 26 1 0 5.705922 0.434692 -0.988311 - 27 1 0 6.514217 -0.532217 -1.899241 - 28 8 0 2.706018 -2.483537 -1.122964 - 29 1 0 3.026476 -1.772152 -0.532020 - 30 1 0 1.770838 -2.617395 -0.853629 - 31 8 0 5.686998 2.031006 -0.018662 - 32 1 0 4.751757 2.150987 0.249110 - 33 1 0 5.911414 2.822663 -0.536623 - 34 8 0 -5.892006 1.901690 -0.155486 - 35 1 0 -5.936286 1.461296 -1.029087 - 36 1 0 -5.999574 2.850015 -0.321110 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5414032 0.1469297 0.1342643 - Leave Link 202 at Mon Mar 18 18:13:45 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.5508740761 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3419 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.15D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 198 - GePol: Fraction of low-weight points (<1% of avg) = 5.79% - GePol: Cavity surface area = 421.387 Ang**2 - GePol: Cavity volume = 370.433 Ang**3 - Leave Link 301 at Mon Mar 18 18:13:45 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.48D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 271 271 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:13:45 2024, MaxMem= 13421772800 cpu: 10.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:13:45 2024, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000064 0.000011 -0.000071 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:13:46 2024, MaxMem= 13421772800 cpu: 3.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35068683. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1868. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3080 987. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1868. - Iteration 1 A^-1*A deviation from orthogonality is 6.49D-15 for 2586 2533. - E= -917.244280135649 - DIIS: error= 4.87D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244280135649 IErMin= 1 ErrMin= 4.87D-05 - ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 1.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - RMSDP=6.34D-06 MaxDP=2.94D-04 OVMax= 3.96D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.34D-06 CP: 1.00D+00 - E= -917.244282099572 Delta-E= -0.000001963923 Rises=F Damp=F - DIIS: error= 8.88D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244282099572 IErMin= 2 ErrMin= 8.88D-06 - ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.198D-01 0.102D+01 - Coeff: -0.198D-01 0.102D+01 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.33D-06 MaxDP=5.30D-05 DE=-1.96D-06 OVMax= 7.60D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.26D-06 CP: 1.00D+00 1.06D+00 - E= -917.244282083704 Delta-E= 0.000000015868 Rises=F Damp=F - DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244282099572 IErMin= 2 ErrMin= 8.88D-06 - ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 3.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-01 0.627D+00 0.414D+00 - Coeff: -0.414D-01 0.627D+00 0.414D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=6.09D-07 MaxDP=3.30D-05 DE= 1.59D-08 OVMax= 3.96D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.03D-07 CP: 1.00D+00 1.08D+00 6.47D-01 - E= -917.244282141249 Delta-E= -0.000000057545 Rises=F Damp=F - DIIS: error= 7.46D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244282141249 IErMin= 4 ErrMin= 7.46D-07 - ErrMax= 7.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 3.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.130D-01 0.144D+00 0.119D+00 0.750D+00 - Coeff: -0.130D-01 0.144D+00 0.119D+00 0.750D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=7.90D-08 MaxDP=2.43D-06 DE=-5.75D-08 OVMax= 2.39D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.37D-08 CP: 1.00D+00 1.08D+00 6.63D-01 9.73D-01 - E= -917.244282141500 Delta-E= -0.000000000251 Rises=F Damp=F - DIIS: error= 3.05D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244282141500 IErMin= 5 ErrMin= 3.05D-07 - ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 3.72D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.349D-02 0.300D-01 0.286D-01 0.326D+00 0.619D+00 - Coeff: -0.349D-02 0.300D-01 0.286D-01 0.326D+00 0.619D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.80D-08 MaxDP=1.46D-06 DE=-2.51D-10 OVMax= 1.64D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.33D-08 CP: 1.00D+00 1.08D+00 6.66D-01 9.98D-01 8.62D-01 - E= -917.244282141539 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244282141539 IErMin= 6 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 6.62D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.507D-03-0.946D-02-0.601D-02 0.409D-01 0.369D+00 0.605D+00 - Coeff: 0.507D-03-0.946D-02-0.601D-02 0.409D-01 0.369D+00 0.605D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.10D-08 MaxDP=4.93D-07 DE=-3.88D-11 OVMax= 6.00D-07 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.62D-09 CP: 1.00D+00 1.08D+00 6.69D-01 1.01D+00 9.04D-01 - CP: 6.36D-01 - E= -917.244282141554 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 1.11D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244282141554 IErMin= 7 ErrMin= 1.11D-08 - ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 1.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.233D-03-0.399D-02-0.254D-02 0.125D-01 0.136D+00 0.234D+00 - Coeff-Com: 0.623D+00 - Coeff: 0.233D-03-0.399D-02-0.254D-02 0.125D-01 0.136D+00 0.234D+00 - Coeff: 0.623D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.23D-09 MaxDP=5.49D-08 DE=-1.49D-11 OVMax= 5.75D-08 - - Error on total polarization charges = 0.01809 - SCF Done: E(RB3LYP) = -917.244282142 A.U. after 7 cycles - NFock= 7 Conv=0.12D-08 -V/T= 2.0095 - KE= 9.086529991845D+02 PE=-3.817112474450D+03 EE= 1.164664319048D+03 - Leave Link 502 at Mon Mar 18 18:13:58 2024, MaxMem= 13421772800 cpu: 309.8 elap: 12.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 274 - Leave Link 701 at Mon Mar 18 18:14:00 2024, MaxMem= 13421772800 cpu: 40.0 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:14:00 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:14:02 2024, MaxMem= 13421772800 cpu: 57.4 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.89424757D+00 4.31106436D+00-2.32541839D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002047830 -0.002453378 -0.000347521 - 2 1 -0.000718351 0.000991429 0.000461576 - 3 1 -0.001369507 0.000679018 -0.000503117 - 4 8 0.009374065 -0.001508155 0.004419158 - 5 1 0.000233792 0.000632156 0.000297010 - 6 1 -0.013414137 0.003314446 -0.006430824 - 7 8 0.001602809 0.001346800 0.002539278 - 8 1 -0.000391600 -0.000573619 -0.001547842 - 9 1 -0.000475683 -0.000843197 -0.000643811 - 10 8 -0.000695900 -0.000721168 0.000821790 - 11 1 -0.000340150 0.000057320 -0.000339020 - 12 1 0.000993138 0.000899660 -0.000850044 - 13 8 0.000761576 0.000249261 0.000665157 - 14 1 0.002464331 -0.002876574 0.001689373 - 15 1 0.000710661 0.000409150 -0.000695611 - 16 8 0.000163606 -0.001707108 0.000438141 - 17 1 0.000503045 -0.000066596 -0.000195886 - 18 1 0.000258686 0.001086362 0.000037865 - 19 8 -0.000938835 -0.001067654 0.001264482 - 20 1 -0.000570459 0.000442598 -0.000753427 - 21 1 -0.000081077 0.000972794 0.000619476 - 22 8 -0.002162531 -0.000694242 -0.000595961 - 23 1 0.000173087 0.001139791 0.000218117 - 24 1 0.002215266 0.000635929 0.000698934 - 25 8 0.002393416 0.003363858 -0.000887420 - 26 1 -0.001373440 0.000302223 0.001408171 - 27 1 -0.000311017 -0.002687436 -0.001342253 - 28 8 0.001864186 0.000060135 -0.000660674 - 29 1 -0.001292851 -0.001637836 0.000439058 - 30 1 -0.001411776 0.000489807 0.000193346 - 31 8 0.001053652 0.000560883 0.001737716 - 32 1 0.001412001 -0.000498718 -0.002000144 - 33 1 -0.002093343 -0.000653454 -0.000183058 - 34 8 -0.001566566 -0.000087914 0.000516515 - 35 1 -0.000255929 0.000244377 -0.000070549 - 36 1 0.001238007 0.000199050 -0.000418001 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013414137 RMS 0.002110960 - Leave Link 716 at Mon Mar 18 18:14:02 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003734847 RMS 0.000759237 - Search for a local minimum. - Step number 49 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .75924D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 47 48 49 - DE= -3.56D-05 DEPred=-9.02D-06 R= 3.95D+00 - TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 2.5227D+00 1.3451D+00 - Trust test= 3.95D+00 RLast= 4.48D-01 DXMaxT set to 1.50D+00 - ITU= 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 - ITU= 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 - ITU= 1 0 0 1 0 0 0 1 0 - Eigenvalues --- -7.14474 0.00000 0.00007 0.00052 0.00067 - Eigenvalues --- 0.00193 0.00333 0.00378 0.00468 0.00551 - Eigenvalues --- 0.00582 0.00630 0.00655 0.00720 0.00788 - Eigenvalues --- 0.00866 0.00909 0.01023 0.01142 0.01217 - Eigenvalues --- 0.01269 0.01435 0.01479 0.01749 0.01968 - Eigenvalues --- 0.02121 0.02435 0.02587 0.02683 0.02884 - Eigenvalues --- 0.03396 0.03530 0.04045 0.04188 0.04419 - Eigenvalues --- 0.04629 0.04938 0.04978 0.05251 0.05425 - Eigenvalues --- 0.05656 0.05983 0.06207 0.06692 0.06719 - Eigenvalues --- 0.06982 0.07849 0.07896 0.08715 0.09311 - Eigenvalues --- 0.09430 0.09498 0.10332 0.10865 0.12082 - Eigenvalues --- 0.12500 0.12930 0.13297 0.13746 0.14059 - Eigenvalues --- 0.14735 0.14856 0.15508 0.15723 0.15958 - Eigenvalues --- 0.16004 0.16122 0.16363 0.16649 0.17472 - Eigenvalues --- 0.18145 0.19214 0.19912 0.21595 0.22905 - Eigenvalues --- 0.28069 0.37288 0.39823 0.41218 0.42561 - Eigenvalues --- 0.43871 0.44624 0.48415 0.48950 0.50308 - Eigenvalues --- 0.51155 0.51367 0.52589 0.53087 0.53279 - Eigenvalues --- 0.53363 0.53398 0.53423 0.53645 0.53842 - Eigenvalues --- 0.54844 0.56433 0.58492 0.61193 0.62222 - Eigenvalues --- 0.66930 1.36117 - Eigenvalue 1 is -7.14D+00 should be greater than 0.000000 Eigenvector: - A8 A9 D26 R35 A7 - 1 0.47924 0.23692 0.23230 0.23057 0.22760 - A55 D82 D2 R41 A3 - 1 0.19970 -0.19671 -0.18424 0.16803 -0.15142 - Eigenvalue 2 is 9.25D-08 Eigenvector: - D16 D21 D20 D24 D30 - 1 -0.58057 0.58002 0.57049 -0.01087 0.01064 - D22 D58 D29 D62 D61 - 1 -0.00900 -0.00854 0.00833 0.00780 0.00756 - Eigenvalue 3 is 7.36D-05 Eigenvector: - D24 D22 D30 D29 D20 - 1 -0.47375 -0.46108 0.44493 0.44450 -0.31850 - D16 D21 D58 D62 D44 - 1 -0.14287 0.13503 -0.05254 0.04180 -0.04157 - Use linear search instead of GDIIS. - RFO step: Lambda=-7.14474386D+00 EMin=-7.14474139D+00 - I= 1 Eig= -7.14D+00 Dot1= -2.52D-03 - I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 2.52D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.02D-05. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 131 Max:0.357212 RMS:0.503959E-01 Conv:0.526114E-03 - Iteration 1 RMS(Cart)= 0.04773269 RMS(Int)= 0.03787888 - Iteration 2 RMS(Cart)= 0.13201709 RMS(Int)= 0.02276075 - Iteration 3 RMS(Cart)= 0.15033184 RMS(Int)= 0.01005843 - Iteration 4 RMS(Cart)= 0.05037027 RMS(Int)= 0.00149522 - Iteration 5 RMS(Cart)= 0.00279194 RMS(Int)= 0.00133924 - Iteration 6 RMS(Cart)= 0.00001204 RMS(Int)= 0.00133923 - Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00133923 - ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85251 -0.00205 0.00000 -0.02003 -0.02037 1.83214 - R2 1.83948 -0.00153 0.00000 -0.04536 -0.04445 1.79502 - R3 3.91175 -0.00080 0.00000 -0.00558 -0.00558 3.90616 - R4 3.68156 -0.00131 0.00000 -0.03390 -0.03412 3.64745 - R5 4.48342 -0.00040 0.00000 0.06874 0.06957 4.55299 - R6 5.15623 -0.00078 0.00000 -0.01191 -0.01178 5.14445 - R7 1.86237 0.00095 0.00000 0.08963 0.08961 1.95198 - R8 1.85963 -0.00157 0.00000 -0.02322 -0.02320 1.83643 - R9 3.35179 0.00080 0.00000 -0.00187 -0.00187 3.34993 - R10 4.17493 0.00058 0.00000 0.05819 0.05895 4.23388 - R11 3.84450 0.00169 0.00000 0.01341 0.01336 3.85786 - R12 5.18956 0.00092 0.00000 0.01765 0.01773 5.20728 - R13 1.83698 -0.00176 0.00000 -0.06808 -0.06832 1.76866 - R14 1.86254 0.00067 0.00000 0.02370 0.02284 1.88538 - R15 7.59614 -0.00029 0.00000 -0.03615 -0.03718 7.55895 - R16 6.26210 0.00027 0.00000 -0.00889 -0.00861 6.25349 - R17 1.83685 -0.00043 0.00000 -0.01450 -0.01450 1.82235 - R18 1.83938 -0.00112 0.00000 -0.05121 -0.05117 1.78821 - R19 3.90144 -0.00035 0.00000 -0.00165 -0.00162 3.89982 - R20 3.74002 0.00007 0.00000 0.00522 0.00532 3.74534 - R21 4.84565 -0.00042 0.00000 -0.01555 -0.01563 4.83002 - R22 1.85209 -0.00114 0.00000 -0.03333 -0.03343 1.81865 - R23 1.83501 -0.00107 0.00000 -0.03344 -0.03344 1.80157 - R24 4.58687 -0.00037 0.00000 -0.02344 -0.02350 4.56337 - R25 1.85040 -0.00040 0.00000 -0.00485 -0.00483 1.84556 - R26 1.86683 -0.00047 0.00000 -0.04653 -0.04651 1.82032 - R27 4.07317 -0.00052 0.00000 -0.00991 -0.00995 4.06323 - R28 1.83793 -0.00079 0.00000 -0.02789 -0.02770 1.81023 - R29 1.83763 -0.00056 0.00000 -0.00929 -0.00900 1.82863 - R30 3.56500 -0.00041 0.00000 -0.01836 -0.01804 3.54696 - R31 4.80650 -0.00034 0.00000 0.01750 0.01715 4.82366 - R32 1.87213 0.00005 0.00000 -0.01352 -0.01352 1.85861 - R33 1.83800 -0.00235 0.00000 -0.08710 -0.08710 1.75090 - R34 1.86305 -0.00192 0.00000 -0.07304 -0.07304 1.79001 - R35 1.83788 -0.00300 0.00000 -0.13834 -0.13834 1.69954 - R36 6.82068 0.00079 0.00000 0.03302 0.03263 6.85331 - R37 5.85030 0.00034 0.00000 -0.01263 -0.01224 5.83806 - R38 1.84959 -0.00124 0.00000 -0.00404 -0.00381 1.84578 - R39 1.85638 -0.00029 0.00000 -0.00536 -0.00536 1.85103 - R40 1.85229 0.00043 0.00000 -0.01138 -0.01138 1.84091 - R41 1.83738 -0.00219 0.00000 -0.10082 -0.10082 1.73656 - R42 1.85067 -0.00012 0.00000 0.01843 0.01843 1.86910 - R43 1.83052 0.00129 0.00000 0.06633 0.06633 1.89685 - A1 1.82752 0.00013 0.00000 0.03247 0.03486 1.86238 - A2 2.09604 -0.00207 0.00000 -0.07578 -0.07794 2.01809 - A3 1.80556 0.00231 0.00000 0.09085 0.09214 1.89770 - A4 3.07867 -0.00122 0.00000 -0.05790 -0.05664 3.02203 - A5 2.78964 -0.00024 0.00000 0.05241 0.04898 2.83863 - A6 2.34701 -0.00051 0.00000 0.02410 0.02411 2.37112 - A7 1.38373 0.00078 0.00000 -0.13656 -0.13482 1.24890 - A8 3.14159 0.00186 0.00000 -0.28754 -0.28494 2.85665 - A9 1.75786 0.00102 0.00000 -0.14215 -0.14203 1.61583 - A10 1.72947 0.00005 0.00000 0.06131 0.05926 1.78873 - A11 2.22342 0.00085 0.00000 -0.05819 -0.05970 2.16372 - A12 3.11767 0.00013 0.00000 0.01755 0.01747 3.13513 - A13 2.37899 0.00011 0.00000 0.00483 0.00481 2.38380 - A14 0.76374 -0.00012 0.00000 -0.00573 -0.00566 0.75808 - A15 1.84026 0.00068 0.00000 0.01925 0.02005 1.86031 - A16 1.45842 0.00013 0.00000 -0.00615 -0.00589 1.45253 - A17 2.97706 -0.00086 0.00000 -0.01381 -0.01493 2.96213 - A18 1.54932 0.00006 0.00000 0.01598 0.01584 1.56516 - A19 0.99959 0.00010 0.00000 0.03746 0.03668 1.03627 - A20 1.83519 0.00005 0.00000 -0.00011 -0.00015 1.83504 - A21 2.07801 -0.00007 0.00000 -0.00031 -0.00034 2.07767 - A22 2.05546 0.00015 0.00000 0.00146 0.00139 2.05685 - A23 2.06035 -0.00010 0.00000 0.00138 0.00135 2.06171 - A24 1.39016 -0.00033 0.00000 -0.01697 -0.01695 1.37321 - A25 1.84486 -0.00002 0.00000 -0.01124 -0.01124 1.83362 - A26 1.23727 0.00008 0.00000 0.00255 0.00257 1.23984 - A27 1.85878 -0.00022 0.00000 -0.00252 -0.00253 1.85625 - A28 2.94524 -0.00052 0.00000 -0.00028 -0.00029 2.94495 - A29 1.97402 0.00000 0.00000 -0.00717 -0.00716 1.96686 - A30 2.49118 -0.00007 0.00000 0.00931 0.00926 2.50044 - A31 1.77577 0.00011 0.00000 0.00023 0.00022 1.77599 - A32 2.51808 0.00031 0.00000 0.01047 0.01050 2.52858 - A33 0.82406 0.00021 0.00000 -0.00247 -0.00245 0.82161 - A34 2.29438 -0.00024 0.00000 -0.00292 -0.00292 2.29146 - A35 2.20961 -0.00023 0.00000 0.00168 0.00166 2.21128 - A36 1.31414 0.00004 0.00000 -0.04583 -0.04752 1.26662 - A37 1.93578 0.00008 0.00000 -0.02449 -0.02535 1.91042 - A38 1.93941 0.00009 0.00000 0.00486 0.00400 1.94341 - A39 1.58151 -0.00029 0.00000 0.01484 0.01535 1.59685 - A40 0.82314 -0.00014 0.00000 0.01457 0.01496 0.83810 - A41 1.59231 0.00037 0.00000 0.00497 0.00535 1.59766 - A42 2.55495 -0.00079 0.00000 -0.04158 -0.04198 2.51297 - A43 1.84157 0.00002 0.00000 -0.00417 -0.00400 1.83757 - A44 2.01470 -0.00035 0.00000 -0.03014 -0.03030 1.98440 - A45 2.30103 0.00008 0.00000 -0.02160 -0.02197 2.27906 - A46 1.84008 0.00066 0.00000 0.01755 0.01754 1.85761 - A47 2.06795 -0.00032 0.00000 0.00353 -0.00004 2.06791 - A48 1.83469 -0.00013 0.00000 -0.01352 -0.01361 1.82107 - A49 2.09048 0.00014 0.00000 0.00792 0.00763 2.09811 - A50 1.85329 0.00034 0.00000 0.00931 0.00949 1.86277 - A51 2.35117 -0.00009 0.00000 0.00280 0.00293 2.35410 - A52 2.56278 -0.00027 0.00000 0.00155 0.00139 2.56417 - A53 2.64681 0.00094 0.00000 0.02171 0.02158 2.66839 - A54 1.81851 0.00111 0.00000 0.03612 0.03670 1.85521 - A55 1.66241 -0.00373 0.00000 -0.11982 -0.11980 1.54261 - 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D24 2.92811 0.00032 0.00000 0.02537 0.02627 2.95438 - D25 -1.74929 0.00019 0.00000 0.03169 0.03263 -1.71666 - D26 -1.49664 0.00039 0.00000 -0.13938 -0.14104 -1.63769 - D27 1.02311 0.00004 0.00000 -0.00344 -0.00285 1.02026 - D28 3.06643 0.00100 0.00000 0.06672 0.06575 3.13218 - D29 -1.54595 0.00026 0.00000 -0.00532 -0.00535 -1.55130 - D30 1.39498 -0.00026 0.00000 -0.00547 -0.00551 1.38948 - D31 3.10647 0.00052 0.00000 0.00642 0.00646 3.11292 - D32 -0.23579 0.00001 0.00000 0.00628 0.00630 -0.22949 - D33 1.56198 -0.00016 0.00000 -0.01979 -0.01978 1.54220 - D34 -1.96639 0.00008 0.00000 -0.01067 -0.01066 -1.97705 - D35 -1.61419 0.00002 0.00000 0.00538 0.00542 -1.60878 - D36 1.14062 0.00027 0.00000 0.01450 0.01453 1.15516 - D37 3.04614 0.00035 0.00000 0.00387 0.00429 3.05043 - D38 -0.14534 0.00009 0.00000 -0.00073 -0.00070 -0.14604 - D39 2.00983 -0.00040 0.00000 -0.02630 -0.02762 1.98221 - D40 -0.82437 -0.00038 0.00000 -0.02365 -0.02491 -0.84928 - D41 -1.67574 -0.00029 0.00000 -0.00287 -0.00373 -1.67948 - D42 0.73796 0.00001 0.00000 0.00510 0.00470 0.74266 - D43 2.66090 -0.00028 0.00000 -0.01024 -0.01052 2.65038 - D44 -0.48916 -0.00010 0.00000 -0.01513 -0.01512 -0.50428 - D45 1.16796 -0.00025 0.00000 -0.00402 -0.00479 1.16317 - D46 -2.70152 0.00005 0.00000 0.00395 0.00364 -2.69788 - D47 -0.77858 -0.00024 0.00000 -0.01138 -0.01158 -0.79016 - D48 2.35454 -0.00006 0.00000 -0.01628 -0.01617 2.33837 - D49 0.92459 -0.00015 0.00000 -0.00610 -0.00641 0.91818 - D50 2.01516 0.00009 0.00000 -0.00215 -0.00212 2.01304 - D51 -2.00942 -0.00002 0.00000 -0.00108 -0.00118 -2.01060 - D52 -0.01161 0.00010 0.00000 0.00518 0.00520 -0.00642 - D53 -2.06008 0.00019 0.00000 0.00754 0.00753 -2.05255 - D54 -2.26695 0.00002 0.00000 0.00026 0.00028 -2.26667 - D55 -0.00917 -0.00004 0.00000 -0.00117 -0.00116 -0.01033 - D56 -0.21604 -0.00021 0.00000 -0.00846 -0.00840 -0.22444 - D57 -1.98937 0.00005 0.00000 0.00293 0.00296 -1.98641 - D58 2.92545 0.00010 0.00000 0.00264 0.00261 2.92806 - D59 0.65857 0.00006 0.00000 -0.00117 -0.00125 0.65732 - D60 2.49904 0.00002 0.00000 0.00183 0.00175 2.50079 - D61 1.96538 -0.00012 0.00000 -0.00044 -0.00046 1.96491 - D62 -2.47734 -0.00016 0.00000 0.00256 0.00254 -2.47480 - D63 2.94426 0.00006 0.00000 0.00358 0.00348 2.94774 - D64 0.03812 -0.00006 0.00000 -0.00472 -0.00475 0.03337 - D65 -0.80078 -0.00033 0.00000 -0.01191 -0.01198 -0.81276 - D66 -2.82309 -0.00023 0.00000 -0.00573 -0.00580 -2.82890 - D67 1.97857 -0.00011 0.00000 -0.00461 -0.00463 1.97394 - D68 -0.04374 -0.00001 0.00000 0.00157 0.00155 -0.04219 - D69 -1.03857 -0.00001 0.00000 0.00450 0.00449 -1.03408 - D70 -0.72532 -0.00017 0.00000 -0.00456 -0.00457 -0.72989 - D71 1.97088 -0.00015 0.00000 -0.00106 -0.00108 1.96980 - D72 0.03971 0.00006 0.00000 0.00102 0.00102 0.04073 - D73 0.35296 -0.00011 0.00000 -0.00805 -0.00804 0.34492 - D74 3.04917 -0.00008 0.00000 -0.00454 -0.00455 3.04461 - D75 0.49356 -0.00003 0.00000 -0.01516 -0.01639 0.47717 - D76 -0.26637 0.00025 0.00000 0.01366 0.01362 -0.25275 - D77 -1.60822 -0.00020 0.00000 -0.00509 -0.00534 -1.61356 - D78 2.26001 -0.00050 0.00000 -0.02553 -0.02571 2.23430 - D79 -0.45469 0.00008 0.00000 -0.01986 -0.02040 -0.47509 - D80 -1.56712 -0.00009 0.00000 0.01424 0.01469 -1.55244 - D81 -2.43739 0.00021 0.00000 0.00663 0.00670 -2.43069 - D82 1.69236 -0.00111 0.00000 0.11803 0.11969 1.81206 - D83 0.27742 0.00006 0.00000 0.01004 0.00973 0.28715 - D84 -3.01063 -0.00077 0.00000 -0.02072 -0.02090 -3.03153 - D85 -0.26083 0.00067 0.00000 0.03315 0.03350 -0.22733 - D86 2.53459 0.00036 0.00000 0.01734 0.01750 2.55209 - D87 0.19678 -0.00066 0.00000 -0.01296 -0.01209 0.18470 - D88 -3.07498 0.00012 0.00000 -0.00029 -0.00031 -3.07529 - D89 -1.57800 -0.00046 0.00000 -0.00316 -0.00314 -1.58114 - D90 2.44139 0.00012 0.00000 0.00736 0.00731 2.44871 - D91 3.07245 -0.00044 0.00000 -0.01644 -0.01635 3.05609 - D92 2.20100 -0.00011 0.00000 -0.00205 -0.00209 2.19890 - Item Value Threshold Converged? - Maximum Force 0.003735 0.000450 NO - RMS Force 0.000759 0.000300 NO - Maximum Displacement 1.212933 0.001800 NO - RMS Displacement 0.347476 0.001200 NO - Predicted change in Energy=-1.288185D+00 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:14:02 2024, MaxMem= 13421772800 cpu: 6.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.536243 3.543871 -0.939276 - 2 1 0 -0.598869 3.579300 -1.184338 - 3 1 0 -1.839828 2.668062 -1.146823 - 4 8 0 -2.037221 0.269564 -1.261543 - 5 1 0 -1.043120 0.509015 -1.115259 - 6 1 0 -1.861269 -0.684471 -1.204546 - 7 8 0 0.782712 -0.030053 -0.778559 - 8 1 0 1.057563 0.224828 0.079036 - 9 1 0 0.565250 -1.002590 -0.730672 - 10 8 0 1.104115 -3.662887 1.962068 - 11 1 0 1.626528 -3.239988 2.653594 - 12 1 0 0.548656 -4.280813 2.414922 - 13 8 0 -2.393761 -2.554749 -1.393117 - 14 1 0 -1.487766 -2.688646 -1.097418 - 15 1 0 -2.937383 -2.894432 -0.687451 - 16 8 0 0.253961 -2.289080 -0.466825 - 17 1 0 0.257638 -2.492060 0.488472 - 18 1 0 0.897908 -2.921042 -0.804237 - 19 8 0 1.270328 3.859291 -1.575705 - 20 1 0 1.798135 3.236990 -1.073908 - 21 1 0 1.467926 3.670971 -2.504076 - 22 8 0 -3.366448 0.780540 1.097921 - 23 1 0 -2.909149 0.589372 0.248406 - 24 1 0 -4.274953 0.723774 0.925109 - 25 8 0 -0.221355 6.484635 0.815687 - 26 1 0 0.262532 6.412378 0.004588 - 27 1 0 -0.094524 7.336217 1.075620 - 28 8 0 -2.340587 3.758914 1.925481 - 29 1 0 -1.957029 3.939279 1.045491 - 30 1 0 -2.645100 2.828112 1.907047 - 31 8 0 1.168468 6.474806 -0.445898 - 32 1 0 1.219558 5.580239 -0.828183 - 33 1 0 2.027402 6.688412 -0.198767 - 34 8 0 2.089397 -4.326759 -0.637244 - 35 1 0 2.056210 -4.316197 0.351226 - 36 1 0 3.052859 -4.256824 -0.910021 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.969526 0.000000 - 3 H 0.949885 1.540046 0.000000 - 4 O 3.328051 3.609595 2.409340 0.000000 - 5 H 3.079691 3.103028 2.301570 1.032944 0.000000 - 6 H 4.249104 4.446774 3.353098 0.971797 1.449740 - 7 O 4.263369 3.885981 3.780629 2.876642 1.933294 - 8 H 4.333686 3.948717 3.983339 3.372957 2.433099 - 9 H 5.012992 4.749179 4.408091 2.945005 2.240471 - 10 O 8.205282 8.077703 7.642834 5.976941 5.611178 - 11 H 8.302564 8.135404 7.833507 6.408455 5.948638 - 12 H 8.764880 8.720829 8.165644 6.396021 6.159414 - 13 O 6.175312 6.394669 5.257876 2.849768 3.359775 - 14 H 6.234711 6.331258 5.368492 3.013277 3.228476 - 15 H 6.593812 6.901068 5.688320 3.339272 3.918507 - 16 O 6.119751 5.973276 5.423984 3.525301 3.151542 - 17 H 6.456697 6.355573 5.805205 3.994433 3.642852 - 18 H 6.909300 6.681262 6.233028 4.359366 3.953430 - 19 O 2.895060 1.930145 3.357981 4.891291 4.097366 - 20 H 3.351176 2.423840 3.682903 4.852915 3.939073 - 21 H 3.389658 2.453926 3.713381 5.039793 4.269910 - 22 O 3.890478 4.549863 3.306385 2.755904 3.220209 - 23 H 3.467640 4.041017 2.722327 1.772704 2.312597 - 24 H 4.350794 5.110517 3.742057 3.161517 3.828050 - 25 O 3.668367 3.547336 4.586625 6.799954 6.333395 - 26 H 3.514939 3.190907 4.445848 6.680278 6.148860 - 27 H 4.529927 4.413184 5.456831 7.692463 7.232598 - 28 O 2.983294 3.568867 3.298449 4.735474 4.635878 - 29 H 2.067052 2.635587 2.536921 4.335395 4.155813 - 30 H 3.137424 3.782592 3.162309 4.117723 4.132660 - 31 O 4.018614 3.471704 4.902289 7.031839 6.397643 - 32 H 3.428348 2.727137 4.235817 6.244812 5.560525 - 33 H 4.809995 4.187509 5.658400 7.671523 6.960820 - 34 O 8.670831 8.368504 8.039030 6.208455 5.781511 - 35 H 8.737950 8.470317 8.136530 6.355029 5.919382 - 36 H 9.050501 8.649579 8.482246 6.820606 6.287479 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.756875 0.000000 - 8 H 3.315718 0.935935 0.000000 - 9 H 2.492739 0.997703 1.550662 0.000000 - 10 O 5.262310 4.561997 4.319989 3.823402 0.000000 - 11 H 5.794880 4.774450 4.353966 4.193508 0.964348 - 12 H 5.642868 5.321847 5.100603 4.543322 0.946278 - 13 O 1.953727 4.103871 4.669574 3.406432 4.971958 - 14 H 2.041494 3.510678 4.043646 2.681820 4.126432 - 15 H 2.511839 4.695963 5.126097 3.981127 4.893279 - 16 O 2.755576 2.340931 2.695083 1.349656 2.917127 - 17 H 3.259364 2.818252 2.861642 1.949220 2.063697 - 18 H 3.574291 2.893397 3.271415 1.948469 2.871463 - 19 O 5.530861 4.000026 3.999095 4.984887 8.314242 - 20 H 5.365273 3.433931 3.309206 4.428527 7.570146 - 21 H 5.634020 4.140592 4.326287 5.079563 8.594432 - 22 O 3.116597 4.625340 4.573710 4.688449 6.362133 - 23 H 2.198135 3.881776 3.987027 3.945172 6.092998 - 24 H 3.513467 5.389871 5.422224 5.399028 7.018009 - 25 O 7.626712 6.781662 6.431444 7.685604 10.297731 - 26 H 7.505851 6.510670 6.238862 7.457479 10.298104 - 27 H 8.523612 7.646532 7.272711 8.557668 11.099676 - 28 O 5.456233 5.605631 5.238945 6.178264 8.182324 - 29 H 5.143044 5.156446 4.880466 5.825694 8.246432 - 30 H 4.757587 5.208788 4.881437 5.651387 7.496179 - 31 O 7.810896 6.524773 6.272964 7.507091 10.419945 - 32 H 6.991404 5.627492 5.434125 6.615985 9.655786 - 33 H 8.395996 6.857345 6.541841 7.846803 10.614662 - 34 O 5.403319 4.493226 4.721725 3.658122 2.857959 - 35 H 5.563856 4.611858 4.657498 3.791234 1.981946 - 36 H 6.082525 4.799630 5.004462 4.100050 3.521258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.517263 0.000000 - 13 O 5.745271 5.112561 0.000000 - 14 H 4.906413 4.361025 0.962389 0.000000 - 15 H 5.666680 4.868187 0.953348 1.520464 0.000000 - 16 O 3.539093 3.515439 2.817628 1.894970 3.255733 - 17 H 2.668522 2.644908 3.251803 2.366459 3.428244 - 18 H 3.548127 3.511971 3.363932 2.414830 3.837161 - 19 O 8.271252 9.094350 7.389100 7.121188 8.006660 - 20 H 7.474956 8.381556 7.156685 6.775755 7.756856 - 21 H 8.624851 9.395342 7.409889 7.152589 8.112421 - 22 O 6.596558 6.532980 4.274991 4.514888 4.108171 - 23 H 6.404786 6.353653 3.584093 3.817980 3.607425 - 24 H 7.316183 7.108631 4.434159 4.848054 4.181011 - 25 O 10.067814 10.910790 9.555555 9.455837 9.879430 - 26 H 10.101776 10.965213 9.456154 9.333091 9.865854 - 27 H 10.830887 11.711651 10.450472 10.351863 10.763662 - 28 O 8.077919 8.557130 7.132900 7.171906 7.172906 - 29 H 8.183505 8.701937 6.950536 6.981522 7.117850 - 30 H 7.458282 7.809918 6.318975 6.387553 6.290020 - 31 O 10.207541 11.146829 9.752926 9.562892 10.232252 - 32 H 9.491301 10.402316 8.919263 8.704972 9.440339 - 33 H 10.337784 11.372860 10.315483 10.054511 10.803647 - 34 O 3.496417 3.419314 4.879557 3.961221 5.227103 - 35 H 2.577547 2.555936 5.093886 4.160199 5.294925 - 36 H 3.970859 4.162553 5.726789 4.807450 6.147247 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.976630 0.000000 - 18 H 0.963271 1.505014 0.000000 - 19 O 6.329698 6.754704 6.834235 0.000000 - 20 H 5.769790 6.134833 6.229324 0.957935 0.000000 - 21 H 6.414539 6.957233 6.831471 0.967668 1.530607 - 22 O 4.997835 4.920909 5.958578 6.174680 6.117509 - 23 H 4.336162 4.425087 5.284387 5.611397 5.560299 - 24 H 5.614786 5.574641 6.560016 6.843659 6.869841 - 25 O 8.879687 8.995419 9.609561 3.851792 4.265690 - 26 H 8.714222 8.917577 9.389921 3.167212 3.688404 - 27 H 9.754327 9.852095 10.475215 4.580541 5.000629 - 28 O 7.002359 6.920292 7.909552 5.030615 5.137875 - 29 H 6.779973 6.824745 7.657425 4.158473 4.368790 - 30 H 6.342355 6.224345 7.277137 5.340737 5.366155 - 31 O 8.811496 9.061310 9.406570 2.850922 3.357727 - 32 H 7.936569 8.235343 8.507397 1.876973 2.426097 - 33 H 9.154906 9.374723 9.694532 3.236208 3.568018 - 34 O 2.747728 2.826429 1.850291 8.280278 7.581940 - 35 H 2.833110 2.565380 2.150166 8.436188 7.690789 - 36 H 3.449967 3.589350 2.537581 8.336179 7.599897 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.685816 0.000000 - 23 H 6.019235 0.983536 0.000000 - 24 H 7.309304 0.926534 1.530167 0.000000 - 25 O 4.668105 6.519813 6.503858 7.044938 0.000000 - 26 H 3.906620 6.788407 6.635240 7.334598 0.947232 - 27 H 5.356257 7.326860 7.357058 7.824515 0.899356 - 28 O 5.842386 3.256986 3.630680 3.735584 3.626616 - 29 H 4.939810 3.459312 3.572640 3.965694 3.089371 - 30 H 6.089778 2.316803 2.798708 2.837051 4.520594 - 31 O 3.491026 7.441338 7.193563 8.036470 1.877046 - 32 H 2.552568 6.912194 6.566126 7.539822 2.365686 - 33 H 3.838283 8.104194 7.859249 8.749838 2.475389 - 34 O 8.236199 7.672129 7.066696 8.273680 11.150643 - 35 H 8.502568 7.479272 6.980685 8.112599 11.048122 - 36 H 8.240325 8.403236 7.770013 9.048253 11.361228 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.458793 0.000000 - 28 O 4.184128 4.308615 0.000000 - 29 H 3.482262 3.874147 0.976745 0.000000 - 30 H 4.992058 5.245924 0.979521 1.565380 0.000000 - 31 O 1.013684 2.156894 5.031200 4.292071 5.777373 - 32 H 1.517189 2.904261 4.855360 4.036596 5.476428 - 33 H 1.797864 2.558570 5.672188 4.998160 6.416280 - 34 O 10.912307 11.988679 9.569244 9.355883 8.948802 - 35 H 10.883003 11.871358 9.328318 9.205486 8.692758 - 36 H 11.065908 12.175688 10.068832 9.803016 9.518347 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.974168 0.000000 - 33 H 0.918950 1.508915 0.000000 - 34 O 10.842441 9.946944 11.024069 0.000000 - 35 H 10.856760 10.001521 11.018381 0.989083 0.000000 - 36 H 10.905697 10.006773 11.016153 1.003771 1.608595 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.86D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.628589 -0.797171 0.996913 - 2 1 0 2.600300 0.170178 1.055351 - 3 1 0 1.773546 -1.112063 1.265286 - 4 8 0 -0.607270 -1.441834 1.432289 - 5 1 0 -0.433310 -0.481330 1.094440 - 6 1 0 -1.570493 -1.343833 1.348703 - 7 8 0 -1.090069 1.204795 0.413797 - 8 1 0 -0.848624 1.324414 -0.482512 - 9 1 0 -2.045742 0.918268 0.415546 - 10 8 0 -4.719075 0.747468 -2.312552 - 11 1 0 -4.327423 1.152720 -3.095078 - 12 1 0 -5.296004 0.075076 -2.644945 - 13 8 0 -3.402515 -1.952301 1.649554 - 14 1 0 -3.594306 -1.131724 1.184729 - 15 1 0 -3.701027 -2.643703 1.064979 - 16 8 0 -3.307109 0.477246 0.225746 - 17 1 0 -3.503933 0.282184 -0.710746 - 18 1 0 -3.982441 1.131110 0.436172 - 19 8 0 2.753375 2.094144 1.075009 - 20 1 0 2.100606 2.472258 0.484619 - 21 1 0 2.546597 2.455082 1.948707 - 22 8 0 0.005348 -3.166505 -0.628104 - 23 1 0 -0.220989 -2.566853 0.117906 - 24 1 0 0.007831 -4.025989 -0.282059 - 25 8 0 5.486636 0.344267 -0.999484 - 26 1 0 5.377424 0.970368 -0.297117 - 27 1 0 6.329544 0.474394 -1.284818 - 28 8 0 2.914296 -2.125659 -1.658936 - 29 1 0 3.063365 -1.567675 -0.871241 - 30 1 0 2.005621 -2.481768 -1.575532 - 31 8 0 5.376878 1.948564 -0.031246 - 32 1 0 4.478528 2.013460 0.339912 - 33 1 0 5.534634 2.755504 -0.441648 - 34 8 0 -5.462953 2.171872 0.050846 - 35 1 0 -5.444058 1.948434 -0.912484 - 36 1 0 -5.458713 3.172414 0.131181 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5203205 0.1600485 0.1434169 - Leave Link 202 at Mon Mar 18 18:14:02 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 850.6858008965 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3336 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.13D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 217 - GePol: Fraction of low-weight points (<1% of avg) = 6.50% - GePol: Cavity surface area = 406.809 Ang**2 - GePol: Cavity volume = 358.847 Ang**3 - Leave Link 301 at Mon Mar 18 18:14:02 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.24D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 273 273 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:14:03 2024, MaxMem= 13421772800 cpu: 10.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:14:03 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.994973 -0.099450 0.011754 -0.000116 Ang= -11.49 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.313007439618 - Leave Link 401 at Mon Mar 18 18:14:04 2024, MaxMem= 13421772800 cpu: 24.5 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 33386688. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2516. - Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1503 599. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. - Iteration 1 A^-1*A deviation from orthogonality is 8.99D-14 for 3031 2945. - E= -916.924303302806 - DIIS: error= 1.77D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -916.924303302806 IErMin= 1 ErrMin= 1.77D-02 - ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-02 BMatP= 9.71D-02 - IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=3.16D-03 MaxDP=1.24D-01 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.15D-03 CP: 1.01D+00 - E= -916.257568832498 Delta-E= 0.666734470308 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.38D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -916.924303302806 IErMin= 1 ErrMin= 1.77D-02 - ErrMax= 4.38D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D+00 BMatP= 9.71D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.919D+00 0.814D-01 - Coeff: 0.919D+00 0.814D-01 - Gap= 0.209 Goal= None Shift= 0.000 - RMSDP=2.21D-03 MaxDP=1.02D-01 DE= 6.67D-01 OVMax= 1.33D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.93D-03 CP: 9.94D-01 3.42D-01 - E= -917.043618549092 Delta-E= -0.786049716593 Rises=F Damp=F - DIIS: error= 6.94D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.043618549092 IErMin= 3 ErrMin= 6.94D-03 - ErrMax= 6.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-02 BMatP= 9.71D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.674D-01 0.104D+00 0.828D+00 - Coeff: 0.674D-01 0.104D+00 0.828D+00 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=5.17D-04 MaxDP=2.69D-02 DE=-7.86D-01 OVMax= 2.87D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.53D-04 CP: 9.96D-01 4.04D-01 9.22D-01 - E= -917.054699570155 Delta-E= -0.011081021063 Rises=F Damp=F - DIIS: error= 3.50D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.054699570155 IErMin= 4 ErrMin= 3.50D-03 - ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.46D-03 BMatP= 2.29D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.808D-02 0.604D-01 0.477D+00 0.470D+00 - Coeff: -0.808D-02 0.604D-01 0.477D+00 0.470D+00 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=2.25D-04 MaxDP=1.09D-02 DE=-1.11D-02 OVMax= 1.22D-02 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.24D-04 CP: 9.97D-01 4.14D-01 9.42D-01 6.00D-01 - E= -917.059788666116 Delta-E= -0.005089095961 Rises=F Damp=F - DIIS: error= 7.73D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.059788666116 IErMin= 5 ErrMin= 7.73D-04 - ErrMax= 7.73D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-04 BMatP= 7.46D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.932D-02 0.147D-01 0.103D+00 0.187D+00 0.704D+00 - Coeff: -0.932D-02 0.147D-01 0.103D+00 0.187D+00 0.704D+00 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=4.72D-05 MaxDP=1.61D-03 DE=-5.09D-03 OVMax= 1.93D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.71D-05 CP: 9.97D-01 4.18D-01 9.37D-01 6.07D-01 8.00D-01 - E= -917.059926199686 Delta-E= -0.000137533571 Rises=F Damp=F - DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.059926199686 IErMin= 6 ErrMin= 1.36D-04 - ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-05 BMatP= 2.00D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.350D-02 0.401D-02 0.249D-01 0.634D-01 0.301D+00 0.610D+00 - Coeff: -0.350D-02 0.401D-02 0.249D-01 0.634D-01 0.301D+00 0.610D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=6.73D-04 DE=-1.38D-04 OVMax= 5.38D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 9.82D-06 CP: 9.97D-01 4.18D-01 9.38D-01 6.18D-01 8.36D-01 - CP: 8.40D-01 - E= -917.059932548353 Delta-E= -0.000006348667 Rises=F Damp=F - DIIS: error= 5.87D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.059932548353 IErMin= 7 ErrMin= 5.87D-05 - ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-06 BMatP= 1.17D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-03-0.322D-04-0.215D-02 0.627D-02 0.546D-01 0.348D+00 - Coeff-Com: 0.593D+00 - Coeff: -0.199D-03-0.322D-04-0.215D-02 0.627D-02 0.546D-01 0.348D+00 - Coeff: 0.593D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=4.03D-06 MaxDP=2.22D-04 DE=-6.35D-06 OVMax= 2.22D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.69D-06 CP: 9.97D-01 4.18D-01 9.38D-01 6.19D-01 8.41D-01 - CP: 8.90D-01 6.91D-01 - E= -917.059934496825 Delta-E= -0.000001948472 Rises=F Damp=F - DIIS: error= 7.78D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.059934496825 IErMin= 8 ErrMin= 7.78D-06 - ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-08 BMatP= 2.79D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.318D-04-0.982D-04-0.163D-02 0.157D-02 0.188D-01 0.146D+00 - Coeff-Com: 0.269D+00 0.567D+00 - Coeff: -0.318D-04-0.982D-04-0.163D-02 0.157D-02 0.188D-01 0.146D+00 - Coeff: 0.269D+00 0.567D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=8.30D-07 MaxDP=3.59D-05 DE=-1.95D-06 OVMax= 3.69D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.06D-07 CP: 9.97D-01 4.18D-01 9.38D-01 6.19D-01 8.41D-01 - CP: 8.99D-01 7.10D-01 8.27D-01 - E= -917.059934521826 Delta-E= -0.000000025001 Rises=F Damp=F - DIIS: error= 3.68D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.059934521826 IErMin= 9 ErrMin= 3.68D-06 - ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-09 BMatP= 4.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.647D-05-0.347D-04-0.461D-03-0.840D-04 0.105D-02 0.200D-01 - Coeff-Com: 0.469D-01 0.321D+00 0.611D+00 - Coeff: 0.647D-05-0.347D-04-0.461D-03-0.840D-04 0.105D-02 0.200D-01 - Coeff: 0.469D-01 0.321D+00 0.611D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=1.22D-05 DE=-2.50D-08 OVMax= 1.38D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.28D-07 CP: 9.97D-01 4.18D-01 9.38D-01 6.19D-01 8.41D-01 - CP: 9.01D-01 7.13D-01 8.76D-01 7.26D-01 - E= -917.059934527741 Delta-E= -0.000000005915 Rises=F Damp=F - DIIS: error= 4.45D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -917.059934527741 IErMin=10 ErrMin= 4.45D-07 - ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.56D-11 BMatP= 8.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.383D-05-0.420D-05-0.393D-04-0.104D-03-0.807D-03-0.293D-02 - Coeff-Com: -0.198D-02 0.501D-01 0.150D+00 0.805D+00 - Coeff: 0.383D-05-0.420D-05-0.393D-04-0.104D-03-0.807D-03-0.293D-02 - Coeff: -0.198D-02 0.501D-01 0.150D+00 0.805D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=5.45D-08 MaxDP=2.12D-06 DE=-5.91D-09 OVMax= 3.00D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 3.20D-08 CP: 9.97D-01 4.18D-01 9.38D-01 6.19D-01 8.41D-01 - CP: 9.01D-01 7.15D-01 8.89D-01 7.51D-01 9.30D-01 - E= -917.059934527780 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 2.68D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -917.059934527780 IErMin=11 ErrMin= 2.68D-07 - ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-11 BMatP= 9.56D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.202D-05-0.119D-05-0.209D-05-0.619D-04-0.561D-03-0.291D-02 - Coeff-Com: -0.373D-02 0.130D-01 0.584D-01 0.486D+00 0.450D+00 - Coeff: 0.202D-05-0.119D-05-0.209D-05-0.619D-04-0.561D-03-0.291D-02 - Coeff: -0.373D-02 0.130D-01 0.584D-01 0.486D+00 0.450D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.83D-08 MaxDP=9.09D-07 DE=-3.90D-11 OVMax= 1.05D-06 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.01D-08 CP: 9.97D-01 4.18D-01 9.38D-01 6.19D-01 8.41D-01 - CP: 9.01D-01 7.15D-01 8.91D-01 7.57D-01 9.66D-01 - CP: 6.15D-01 - E= -917.059934527817 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 3.12D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -917.059934527817 IErMin=12 ErrMin= 3.12D-08 - ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-13 BMatP= 4.47D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.989D-07-0.286D-07 0.306D-05-0.507D-05-0.638D-04-0.435D-03 - Coeff-Com: -0.650D-03-0.695D-03 0.265D-02 0.523D-01 0.108D+00 0.839D+00 - Coeff: 0.989D-07-0.286D-07 0.306D-05-0.507D-05-0.638D-04-0.435D-03 - Coeff: -0.650D-03-0.695D-03 0.265D-02 0.523D-01 0.108D+00 0.839D+00 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=2.68D-09 MaxDP=1.51D-07 DE=-3.74D-11 OVMax= 2.40D-07 - - Error on total polarization charges = 0.01854 - SCF Done: E(RB3LYP) = -917.059934528 A.U. after 12 cycles - NFock= 12 Conv=0.27D-08 -V/T= 2.0074 - KE= 9.103066831923D+02 PE=-3.865975445551D+03 EE= 1.187923026934D+03 - Leave Link 502 at Mon Mar 18 18:14:22 2024, MaxMem= 13421772800 cpu: 465.4 elap: 18.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 276 - Leave Link 701 at Mon Mar 18 18:14:23 2024, MaxMem= 13421772800 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:14:23 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:14:26 2024, MaxMem= 13421772800 cpu: 61.0 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-6.05720720D+00 5.30320639D+00-1.35886377D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001614150 0.020353838 0.008395130 - 2 1 0.007555858 -0.000495830 -0.002402546 - 3 1 -0.007214684 -0.020047784 -0.005529964 - 4 8 0.052052078 0.012601780 0.009278384 - 5 1 -0.028280878 0.003386533 -0.004328106 - 6 1 -0.023253870 -0.013567867 -0.006120500 - 7 8 -0.008120382 0.029080874 -0.040781105 - 8 1 0.010817854 0.010713379 0.032841677 - 9 1 0.006696464 0.007949870 0.003024945 - 10 8 0.011617396 0.014867775 -0.017718129 - 11 1 0.004240804 0.003863796 0.004215182 - 12 1 -0.016310397 -0.017944291 0.011803972 - 13 8 -0.002514705 0.007286315 -0.015431857 - 14 1 0.016082334 -0.005097860 0.004145335 - 15 1 -0.011511954 -0.005503886 0.011909297 - 16 8 -0.025428302 -0.031089514 0.011754757 - 17 1 -0.000371571 0.000077857 0.005285792 - 18 1 0.017255225 -0.017222926 -0.010701401 - 19 8 -0.008789823 0.009605594 -0.001616187 - 20 1 0.007427715 -0.009303409 0.007805859 - 21 1 0.000303292 0.001074209 -0.004146333 - 22 8 0.046952970 0.005176067 0.015056155 - 23 1 0.000787484 0.000153500 -0.003271898 - 24 1 -0.047611714 -0.002153569 -0.009115469 - 25 8 -0.185338604 -0.073368492 0.148086147 - 26 1 -0.064514885 0.005441970 0.022532430 - 27 1 0.007158665 0.080487074 0.027698362 - 28 8 -0.001771403 -0.003720878 0.005898686 - 29 1 -0.001578476 -0.004165358 -0.002646806 - 30 1 0.001450144 0.003925054 -0.005989581 - 31 8 0.178934771 -0.020460590 -0.207931660 - 32 1 0.010642190 -0.010779297 -0.014657085 - 33 1 0.054999527 0.018413079 0.022087407 - 34 8 0.023909504 0.002464671 -0.001554574 - 35 1 0.003307131 -0.000248369 -0.008467722 - 36 1 -0.027965604 -0.001753312 0.010591407 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.207931660 RMS 0.040249296 - Leave Link 716 at Mon Mar 18 18:14:26 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.869325261 RMS 0.155270728 - Search for a local minimum. - Step number 50 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15527D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 47 48 50 49 - ITU= 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 - ITU= 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 1 - ITU= 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00005 0.00021 0.00073 0.00193 0.00332 - Eigenvalues --- 0.00366 0.00466 0.00543 0.00575 0.00614 - Eigenvalues --- 0.00647 0.00704 0.00712 0.00801 0.00848 - Eigenvalues --- 0.00928 0.01015 0.01175 0.01240 0.01274 - Eigenvalues --- 0.01469 0.01493 0.01791 0.01973 0.02144 - Eigenvalues --- 0.02350 0.02582 0.02702 0.02968 0.03463 - Eigenvalues --- 0.03485 0.03940 0.04150 0.04450 0.04652 - Eigenvalues --- 0.04833 0.04938 0.05157 0.05507 0.05662 - Eigenvalues --- 0.05946 0.06041 0.06592 0.06673 0.07116 - Eigenvalues --- 0.07798 0.07862 0.08820 0.08886 0.09378 - Eigenvalues --- 0.09560 0.09714 0.10813 0.11088 0.12187 - Eigenvalues --- 0.13134 0.13245 0.13526 0.14154 0.14271 - Eigenvalues --- 0.14936 0.15176 0.15628 0.15921 0.15983 - Eigenvalues --- 0.16109 0.16215 0.16423 0.17147 0.17810 - Eigenvalues --- 0.18271 0.19221 0.20162 0.22851 0.28430 - Eigenvalues --- 0.36599 0.37652 0.40274 0.41717 0.42548 - Eigenvalues --- 0.44147 0.47174 0.48596 0.48701 0.50544 - Eigenvalues --- 0.51087 0.52121 0.52844 0.53218 0.53281 - Eigenvalues --- 0.53365 0.53390 0.53435 0.53827 0.54237 - Eigenvalues --- 0.55234 0.57678 0.60940 0.61214 0.63231 - Eigenvalues --- 0.68312 9.02253 - RFO step: Lambda=-1.06484912D-02 EMin= 4.70895507D-05 - Quartic linear search produced a step of -0.96378. - Iteration 1 RMS(Cart)= 0.02575049 RMS(Int)= 0.03095297 - Iteration 2 RMS(Cart)= 0.02145131 RMS(Int)= 0.02806264 - Iteration 3 RMS(Cart)= 0.02222571 RMS(Int)= 0.02506369 - Iteration 4 RMS(Cart)= 0.02359713 RMS(Int)= 0.02187582 - Iteration 5 RMS(Cart)= 0.02578331 RMS(Int)= 0.01839078 - Iteration 6 RMS(Cart)= 0.02922417 RMS(Int)= 0.01444784 - Iteration 7 RMS(Cart)= 0.03487670 RMS(Int)= 0.00979989 - Iteration 8 RMS(Cart)= 0.04413067 RMS(Int)= 0.00453504 - Iteration 9 RMS(Cart)= 0.02585813 RMS(Int)= 0.00185082 - Iteration 10 RMS(Cart)= 0.00061729 RMS(Int)= 0.00183853 - Iteration 11 RMS(Cart)= 0.00001228 RMS(Int)= 0.00183853 - Iteration 12 RMS(Cart)= 0.00000015 RMS(Int)= 0.00183853 - ITry= 1 IFail=0 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83214 0.43562 0.01963 0.00529 0.02557 1.85771 - R2 1.79502 0.00431 0.04284 -0.02753 0.01419 1.80921 - R3 3.90616 0.23925 0.00538 0.01544 0.02082 3.92698 - R4 3.64745 0.40913 0.03288 0.00463 0.03808 3.68553 - R5 4.55299 -0.02959 -0.06705 0.04615 -0.01854 4.53445 - R6 5.14445 0.00588 0.01135 0.02171 0.02838 5.17284 - R7 1.95198 -0.11800 -0.08636 0.05136 -0.03495 1.91703 - R8 1.83643 0.05702 0.02236 -0.01303 0.00931 1.84574 - R9 3.34993 -0.02407 0.00180 0.01454 0.01883 3.36876 - R10 4.23388 -0.14565 -0.05681 0.06172 0.00413 4.23800 - R11 3.85786 0.01578 -0.01288 0.05941 0.04657 3.90443 - R12 5.20728 0.03462 -0.01709 0.01994 0.00278 5.21007 - R13 1.76866 0.07849 0.06585 -0.02875 0.03734 1.80600 - R14 1.88538 0.05457 -0.02202 0.01727 -0.00391 1.88147 - R15 7.55895 0.03610 0.03583 -0.01974 0.01702 7.57598 - R16 6.25349 -0.02949 0.00829 -0.02318 -0.01511 6.23838 - R17 1.82235 0.00701 0.01397 -0.00592 0.00805 1.83040 - R18 1.78821 0.02128 0.04932 -0.02667 0.02261 1.81082 - R19 3.89982 0.00059 0.00156 0.00690 0.00841 3.90823 - R20 3.74534 -0.00132 -0.00513 0.00947 0.00423 3.74956 - R21 4.83002 0.00459 0.01507 0.01394 0.02910 4.85912 - R22 1.81865 0.01437 0.03222 -0.01333 0.01901 1.83767 - R23 1.80157 0.01733 0.03223 -0.01514 0.01709 1.81865 - R24 4.56337 -0.02657 0.02265 -0.01568 0.00704 4.57040 - R25 1.84556 0.00391 0.00466 -0.00319 0.00144 1.84700 - R26 1.82032 0.02515 0.04483 -0.01779 0.02701 1.84733 - R27 4.06323 -0.00335 0.00959 -0.02509 -0.01545 4.04777 - R28 1.81023 0.00376 0.02670 -0.01049 0.01584 1.82607 - R29 1.82863 0.10901 0.00868 0.00045 0.00912 1.83775 - R30 3.54696 0.05078 0.01739 -0.02320 -0.00577 3.54120 - R31 4.82366 -0.14943 -0.01653 -0.00870 -0.02526 4.79839 - R32 1.85861 0.00604 0.01303 -0.01069 0.00234 1.86095 - R33 1.75090 0.04852 0.08395 -0.03897 0.04498 1.79588 - R34 1.79001 -0.05267 0.07039 -0.04497 0.02542 1.81543 - R35 1.69954 0.08523 0.13333 -0.06675 0.06658 1.76612 - R36 6.85331 -0.27306 -0.03145 0.01295 -0.01852 6.83479 - R37 5.83806 0.12181 0.01179 0.00344 0.01525 5.85332 - R38 1.84578 0.18335 0.00367 0.00539 0.00910 1.85488 - R39 1.85103 -0.00406 0.00516 -0.00253 0.00264 1.85366 - R40 1.84091 -0.08707 0.01097 -0.01020 0.00077 1.84168 - R41 1.73656 0.06162 0.09717 -0.04885 0.04831 1.78487 - R42 1.86910 -0.00918 -0.01776 0.01294 -0.00483 1.86427 - R43 1.89685 -0.02984 -0.06393 0.03378 -0.03015 1.86670 - A1 1.86238 0.13158 -0.03359 0.02274 -0.01311 1.84927 - A2 2.01809 0.71476 0.07512 0.00916 0.08648 2.10457 - A3 1.89770 -0.80587 -0.08880 0.04695 -0.04223 1.85547 - A4 3.02203 0.66123 0.05459 0.01255 0.06640 3.08843 - A5 2.83863 0.12834 -0.04721 0.03582 -0.00939 2.82924 - A6 2.37112 0.02160 -0.02323 0.00989 -0.01376 2.35736 - A7 1.24890 -0.00762 0.12994 -0.07310 0.05520 1.30411 - A8 2.85665 0.08956 0.27462 -0.13093 0.14035 2.99700 - A9 1.61583 0.09783 0.13688 -0.06490 0.07760 1.69344 - A10 1.78873 -0.04754 -0.05711 0.05010 -0.01603 1.77269 - A11 2.16372 -0.07445 0.05754 -0.00750 0.05178 2.21549 - A12 3.13513 -0.00005 -0.01684 0.02244 0.00567 3.14080 - A13 2.38380 0.02096 -0.00463 0.00597 0.00128 2.38508 - A14 0.75808 -0.02091 0.00545 -0.00685 -0.00152 0.75656 - A15 1.86031 -0.01217 -0.01933 0.02171 0.00036 1.86067 - A16 1.45253 -0.00179 0.00568 -0.00300 0.00176 1.45429 - A17 2.96213 0.01464 0.01439 -0.01922 -0.00175 2.96038 - A18 1.56516 -0.02105 -0.01527 0.00602 -0.00842 1.55674 - A19 1.03627 0.02192 -0.03536 0.03581 0.00016 1.03643 - A20 1.83504 0.00138 0.00014 0.00917 0.00938 1.84442 - A21 2.07767 -0.00105 0.00032 -0.00765 -0.00735 2.07033 - A22 2.05685 -0.00059 -0.00134 -0.00832 -0.00963 2.04721 - A23 2.06171 0.00037 -0.00131 0.00049 -0.00078 2.06093 - A24 1.37321 0.00790 0.01634 -0.01881 -0.00249 1.37072 - A25 1.83362 0.00356 0.01084 -0.00325 0.00759 1.84121 - A26 1.23984 -0.02775 -0.00248 0.00657 0.00407 1.24391 - A27 1.85625 0.02862 0.00244 -0.00886 -0.00639 1.84987 - A28 2.94495 0.00196 0.00028 -0.01220 -0.01193 2.93303 - A29 1.96686 0.00144 0.00690 -0.00248 0.00437 1.97122 - A30 2.50044 0.00582 -0.00893 0.00722 -0.00171 2.49873 - A31 1.77599 -0.00616 -0.00021 0.00234 0.00208 1.77807 - A32 2.52858 -0.00417 -0.01012 0.00942 -0.00072 2.52786 - A33 0.82161 -0.01375 0.00236 -0.00213 0.00019 0.82181 - A34 2.29146 0.00439 0.00281 -0.00630 -0.00351 2.28795 - A35 2.21128 0.00570 -0.00160 -0.00506 -0.00665 2.20463 - A36 1.26662 0.12717 0.04580 -0.01592 0.03024 1.29686 - A37 1.91042 0.07421 0.02443 -0.00877 0.01558 1.92600 - A38 1.94341 -0.03629 -0.00386 -0.00302 -0.00553 1.93788 - A39 1.59685 0.13996 -0.01479 0.04588 0.02957 1.62642 - A40 0.83810 -0.04894 -0.01442 -0.00361 -0.01768 0.82041 - A41 1.59766 -0.06453 -0.00516 -0.00634 -0.01205 1.58560 - A42 2.51297 0.32252 0.04046 -0.00475 0.03501 2.54798 - A43 1.83757 -0.03605 0.00386 -0.01646 -0.01267 1.82490 - A44 1.98440 0.16446 0.02921 -0.02367 0.00636 1.99076 - A45 2.27906 0.05902 0.02117 0.00277 0.02354 2.30260 - A46 1.85761 0.00064 -0.01690 0.01422 -0.00269 1.85492 - A47 2.06791 0.03540 0.00003 -0.01245 -0.01186 2.05605 - A48 1.82107 0.00572 0.01312 0.00213 0.01513 1.83620 - A49 2.09811 0.02951 -0.00736 -0.00465 -0.01180 2.08631 - A50 1.86277 -0.05811 -0.00914 -0.00898 -0.01841 1.84437 - A51 2.35410 -0.03975 -0.00283 0.00251 -0.00045 2.35365 - A52 2.56417 0.04568 -0.00134 0.01271 0.01141 2.57558 - A53 2.66839 0.18735 -0.02079 0.05553 0.03470 2.70309 - A54 1.85521 -0.14036 -0.03537 0.03630 0.00057 1.85578 - A55 1.54261 0.86933 0.11547 -0.06050 0.05456 1.59717 - A56 2.71334 -0.50036 -0.08457 0.05887 -0.02611 2.68723 - A57 1.84415 0.01093 -0.00388 0.02160 0.01772 1.86188 - A58 3.11550 0.03882 0.00292 -0.00106 0.00227 3.11777 - A59 2.82278 -0.08284 -0.01050 0.00219 -0.00857 2.81422 - A60 1.87868 -0.00490 -0.02051 0.01601 -0.00450 1.87418 - A61 1.53488 -0.00307 -0.00446 0.01248 0.00808 1.54296 - A62 2.55331 -0.00359 0.00234 -0.00022 0.00216 2.55547 - A63 1.67817 0.00117 0.00239 0.00564 0.00805 1.68622 - A64 2.54428 -0.00230 0.00334 -0.00405 -0.00064 2.54364 - A65 1.03323 -0.00046 0.00575 -0.01074 -0.00501 1.02822 - A66 3.40456 0.05030 0.07977 -0.01480 0.06157 3.46613 - A67 3.15936 -0.02393 0.03877 0.00059 0.03354 3.19290 - A68 1.90578 -0.01762 0.04841 -0.08563 -0.03647 1.86931 - A69 3.10656 0.05665 -0.02732 -0.01385 -0.04507 3.06149 - D1 -3.03039 -0.01367 -0.01130 -0.03796 -0.05049 -3.08088 - D2 -0.91762 -0.49095 -0.10514 0.04485 -0.05929 -0.97691 - D3 0.93007 0.26952 0.03433 0.01874 0.05218 0.98226 - D4 2.08990 0.28428 -0.01274 0.03580 0.01983 2.10973 - D5 -1.25775 -0.19390 0.01384 -0.03530 -0.01883 -1.27658 - D6 -0.09792 -0.17913 -0.03323 -0.01824 -0.05118 -0.14911 - D7 0.87181 0.34325 0.03385 0.06885 0.10256 0.97438 - D8 -2.20106 0.04984 0.04746 -0.01219 0.03445 -2.16661 - D9 2.96543 0.38725 -0.03054 0.13959 0.10987 3.07529 - D10 -0.10745 0.09384 -0.01694 0.05855 0.04175 -0.06569 - D11 2.53663 -0.05160 -0.02270 0.01865 -0.00310 2.53353 - D12 1.99032 -0.03793 -0.02575 0.03305 0.00715 1.99746 - D13 -2.26837 -0.05811 -0.00824 0.00584 -0.00219 -2.27056 - D14 -0.03120 -0.28696 -0.05625 0.04176 -0.01586 -0.04705 - D15 -0.48560 -0.08209 0.01295 0.03366 0.04766 -0.43795 - D16 -0.23881 -0.03424 0.01457 -0.12689 -0.11095 -0.34975 - D17 0.40956 -0.14082 0.01746 -0.05867 -0.04085 0.36871 - D18 3.02566 -0.04900 0.01627 0.01903 0.02738 3.05304 - D19 -0.04714 -0.05668 -0.05003 0.00571 -0.02863 -0.07577 - D20 -1.65714 -0.03499 0.00925 0.08997 0.10198 -1.55516 - D21 -0.04500 -0.02759 0.00312 0.12042 0.12626 0.08127 - D22 -1.42302 0.01075 0.02309 -0.06854 -0.04642 -1.46945 - D23 0.18912 0.01815 0.01696 -0.03808 -0.02214 0.16698 - D24 2.95438 0.02837 -0.02532 0.01710 -0.00995 2.94443 - D25 -1.71666 0.03577 -0.03145 0.04755 0.01433 -1.70233 - D26 -1.63769 0.05875 0.13593 -0.12391 0.01171 -1.62597 - D27 1.02026 -0.00292 0.00274 0.01540 0.01749 1.03776 - D28 3.13218 -0.27650 -0.06337 -0.04744 -0.10610 3.02608 - D29 -1.55130 0.00265 0.00516 0.02074 0.02592 -1.52538 - D30 1.38948 0.00274 0.00531 0.00864 0.01398 1.40346 - D31 3.11292 -0.00509 -0.00622 0.01389 0.00762 3.12055 - D32 -0.22949 -0.00499 -0.00607 0.00179 -0.00432 -0.23381 - D33 1.54220 -0.00055 0.01906 -0.03997 -0.02093 1.52127 - D34 -1.97705 0.00281 0.01027 -0.00774 0.00253 -1.97452 - D35 -1.60878 -0.00082 -0.00522 -0.00742 -0.01269 -1.62147 - D36 1.15516 0.00254 -0.01401 0.02482 0.01077 1.16593 - D37 3.05043 -0.00247 -0.00413 0.00589 0.00070 3.05113 - D38 -0.14604 0.00210 0.00068 0.00105 0.00165 -0.14439 - D39 1.98221 0.23897 0.02662 0.02899 0.05935 2.04156 - D40 -0.84928 0.23806 0.02400 0.02318 0.05089 -0.79839 - D41 -1.67948 0.01687 0.00360 -0.01677 -0.01139 -1.69087 - D42 0.74266 0.02096 -0.00453 -0.00159 -0.00574 0.73693 - D43 2.65038 0.04632 0.01014 -0.01721 -0.00644 2.64394 - D44 -0.50428 0.19838 0.01457 0.05034 0.06566 -0.43861 - D45 1.16317 0.01656 0.00461 -0.00930 -0.00317 1.16000 - D46 -2.69788 0.02065 -0.00351 0.00588 0.00249 -2.69539 - D47 -0.79016 0.04601 0.01116 -0.00975 0.00178 -0.78838 - D48 2.33837 0.19807 0.01559 0.05781 0.07389 2.41226 - D49 0.91818 0.05068 0.00618 -0.00249 0.00411 0.92228 - D50 2.01304 0.00019 0.00204 -0.01241 -0.01036 2.00269 - D51 -2.01060 0.00165 0.00114 -0.00577 -0.00451 -2.01510 - D52 -0.00642 -0.00320 -0.00501 0.00724 0.00221 -0.00421 - D53 -2.05255 -0.00020 -0.00725 0.01871 0.01145 -2.04110 - D54 -2.26667 -0.00001 -0.00027 0.00535 0.00502 -2.26165 - D55 -0.01033 0.00247 0.00112 0.00045 0.00159 -0.00873 - D56 -0.22444 0.00266 0.00810 -0.01291 -0.00483 -0.22928 - D57 -1.98641 0.00261 -0.00285 0.00422 0.00132 -1.98509 - D58 2.92806 -0.00224 -0.00251 0.00023 -0.00223 2.92583 - D59 0.65732 0.00378 0.00121 0.00053 0.00180 0.65912 - D60 2.50079 0.00028 -0.00169 -0.00398 -0.00559 2.49520 - D61 1.96491 0.00325 0.00045 0.00229 0.00276 1.96767 - D62 -2.47480 -0.00025 -0.00245 -0.00222 -0.00464 -2.47943 - D63 2.94774 0.00290 -0.00335 0.00892 0.00573 2.95347 - D64 0.03337 -0.00115 0.00458 -0.01200 -0.00740 0.02598 - D65 -0.81276 -0.00183 0.01155 -0.02591 -0.01431 -0.82708 - D66 -2.82890 0.00104 0.00559 -0.01958 -0.01392 -2.84281 - D67 1.97394 0.00201 0.00446 0.00364 0.00810 1.98204 - D68 -0.04219 0.00488 -0.00149 0.00997 0.00850 -0.03370 - D69 -1.03408 0.00743 -0.00433 0.00148 -0.00284 -1.03692 - D70 -0.72989 0.01119 0.00440 -0.00599 -0.00159 -0.73149 - D71 1.96980 0.00676 0.00105 -0.00797 -0.00690 1.96290 - D72 0.04073 -0.00655 -0.00099 -0.00682 -0.00780 0.03293 - D73 0.34492 -0.00278 0.00775 -0.01429 -0.00656 0.33836 - D74 3.04461 -0.00721 0.00439 -0.01627 -0.01186 3.03275 - D75 0.47717 0.02344 0.01580 -0.01958 -0.00264 0.47453 - D76 -0.25275 -0.03158 -0.01313 0.00317 -0.00998 -0.26274 - D77 -1.61356 0.04819 0.00514 -0.00220 0.00310 -1.61046 - D78 2.23430 0.29917 0.02478 0.01950 0.04369 2.27799 - D79 -0.47509 0.09787 0.01966 -0.02519 -0.00516 -0.48025 - D80 -1.55244 -0.12408 -0.01415 -0.07023 -0.08505 -1.63749 - D81 -2.43069 -0.08621 -0.00646 -0.03278 -0.03879 -2.46948 - D82 1.81206 -0.06047 -0.11536 0.01263 -0.10241 1.70965 - D83 0.28715 -0.00143 -0.00938 -0.01504 -0.02387 0.26328 - D84 -3.03153 -0.03975 0.02014 -0.01509 0.00491 -3.02662 - D85 -0.22733 0.06839 -0.03229 0.02519 -0.00773 -0.23507 - D86 2.55209 0.02429 -0.01687 0.05254 0.03578 2.58788 - D87 0.18470 0.15282 0.01165 0.02716 0.03797 0.22267 - D88 -3.07529 -0.10481 0.00030 -0.07117 -0.07073 3.13716 - D89 -1.58114 0.09846 0.00302 -0.06341 -0.06052 -1.64166 - D90 2.44871 -0.00252 -0.00705 0.00113 -0.00584 2.44286 - D91 3.05609 0.00443 0.01576 -0.01903 -0.00338 3.05271 - D92 2.19890 -0.00234 0.00202 -0.01630 -0.01425 2.18466 - Item Value Threshold Converged? - Maximum Force 0.869325 0.000450 NO - RMS Force 0.155271 0.000300 NO - Maximum Displacement 1.260379 0.001800 NO - RMS Displacement 0.253058 0.001200 NO - Predicted change in Energy=-1.135699D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:14:26 2024, MaxMem= 13421772800 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.484453 3.610116 -0.913890 - 2 1 0 -0.545375 3.685365 -1.194735 - 3 1 0 -1.747819 2.711679 -1.114027 - 4 8 0 -1.820226 0.314125 -1.179065 - 5 1 0 -0.853919 0.547009 -0.976286 - 6 1 0 -1.714603 -0.656771 -1.165110 - 7 8 0 0.993514 0.085736 -0.628947 - 8 1 0 1.329569 0.408683 0.205392 - 9 1 0 0.806854 -0.884264 -0.504280 - 10 8 0 0.963940 -3.972235 1.941094 - 11 1 0 1.513237 -3.607501 2.650632 - 12 1 0 0.348972 -4.568731 2.370321 - 13 8 0 -2.383646 -2.498153 -1.458326 - 14 1 0 -1.490678 -2.710549 -1.137144 - 15 1 0 -2.984873 -2.827148 -0.782692 - 16 8 0 0.254069 -2.449369 -0.449403 - 17 1 0 0.227018 -2.686660 0.498361 - 18 1 0 0.870172 -3.118877 -0.806910 - 19 8 0 1.318238 3.931329 -1.714450 - 20 1 0 1.889433 3.339214 -1.207595 - 21 1 0 1.459141 3.672817 -2.641309 - 22 8 0 -3.118373 0.794638 1.214939 - 23 1 0 -2.698388 0.600128 0.345713 - 24 1 0 -4.056165 0.804777 1.061366 - 25 8 0 -0.743517 6.769281 1.015530 - 26 1 0 -0.203930 6.795391 0.221125 - 27 1 0 -0.761487 7.649651 1.328711 - 28 8 0 -2.439191 3.705092 1.919289 - 29 1 0 -2.027390 3.950846 1.062849 - 30 1 0 -2.616357 2.741389 1.873638 - 31 8 0 1.350823 6.639611 -0.832945 - 32 1 0 1.354694 5.712038 -1.131934 - 33 1 0 2.238691 6.849263 -0.588311 - 34 8 0 1.942241 -4.605762 -0.669129 - 35 1 0 1.894247 -4.628354 0.315974 - 36 1 0 2.898079 -4.585824 -0.917644 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.983058 0.000000 - 3 H 0.957395 1.549339 0.000000 - 4 O 3.323646 3.604269 2.399529 0.000000 - 5 H 3.127954 3.161045 2.346023 1.014447 0.000000 - 6 H 4.280469 4.496902 3.369001 0.976724 1.491817 - 7 O 4.317728 3.955456 3.826981 2.876096 1.935569 - 8 H 4.406891 4.026464 4.063861 3.441929 2.486588 - 9 H 5.061356 4.815263 4.452971 2.965303 2.242655 - 10 O 8.463901 8.411320 7.833397 5.988310 5.677965 - 11 H 8.589876 8.497684 8.046066 6.415427 6.001493 - 12 H 9.002280 9.035463 8.339160 6.414503 6.230371 - 13 O 6.198057 6.456363 5.259769 2.881724 3.441720 - 14 H 6.324609 6.465650 5.428370 3.042862 3.323103 - 15 H 6.611115 6.966618 5.684953 3.373590 3.995420 - 16 O 6.321042 6.231340 5.575455 3.531573 3.237827 - 17 H 6.676299 6.638213 5.970078 4.001209 3.714784 - 18 H 7.129870 6.960739 6.398717 4.377469 4.054614 - 19 O 2.932431 1.950296 3.353917 4.818792 4.088615 - 20 H 3.397463 2.459324 3.692174 4.786810 3.921211 - 21 H 3.413598 2.472006 3.679805 4.916627 4.230038 - 22 O 3.889540 4.558854 3.313238 2.765382 3.160781 - 23 H 3.481417 4.065358 2.737347 1.782671 2.269927 - 24 H 4.287804 5.070841 3.700955 3.203076 3.804320 - 25 O 3.775178 3.799351 4.691244 6.902506 6.534232 - 26 H 3.615795 3.434167 4.565406 6.824937 6.395198 - 27 H 4.676514 4.704258 5.596730 7.824309 7.467870 - 28 O 2.991228 3.644732 3.265864 4.634822 4.568472 - 29 H 2.078070 2.713584 2.520413 4.277246 4.137779 - 30 H 3.131487 3.820337 3.111492 3.980507 4.005442 - 31 O 4.150082 3.529026 5.010912 7.084287 6.480836 - 32 H 3.539262 2.778778 4.316024 6.262572 5.619584 - 33 H 4.945692 4.257818 5.769595 7.715687 7.030872 - 34 O 8.905211 8.672213 8.207278 6.214618 5.870596 - 35 H 8.988914 8.794994 8.317790 6.360860 6.000561 - 36 H 9.294086 8.963634 8.653120 6.807367 6.358216 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.858791 0.000000 - 8 H 3.504347 0.955693 0.000000 - 9 H 2.616523 0.995632 1.564793 0.000000 - 10 O 5.274030 4.803448 4.726394 3.942093 0.000000 - 11 H 5.803933 4.966462 4.705600 4.227111 0.968608 - 12 H 5.662247 5.574505 5.515718 4.695561 0.958243 - 13 O 1.980980 4.332386 5.000563 3.700559 4.993527 - 14 H 2.066138 3.774743 4.414273 3.002414 4.134314 - 15 H 2.543691 4.933163 5.482821 4.269603 4.931872 - 16 O 2.757048 2.646842 3.123127 1.660765 2.921902 - 17 H 3.264578 3.089420 3.298879 2.142459 2.068148 - 18 H 3.587663 3.211919 3.698578 2.255901 2.878982 - 19 O 5.527256 4.009034 4.011851 4.991589 8.715208 - 20 H 5.381336 3.423832 3.301210 4.416377 8.014241 - 21 H 5.567508 4.139271 4.333020 5.075367 8.926952 - 22 O 3.121185 4.561806 4.577372 4.602373 6.317884 - 23 H 2.197775 3.852883 4.034945 3.900338 6.071606 - 24 H 3.546299 5.373401 5.467698 5.380805 6.985358 - 25 O 7.800285 7.098687 6.738784 7.955515 10.915688 - 26 H 7.729069 6.868477 6.568250 7.779781 10.966494 - 27 H 8.724919 8.007825 7.620103 8.868328 11.765217 - 28 O 5.391141 5.601492 5.292193 6.121494 8.397805 - 29 H 5.127550 5.189134 4.954929 5.819546 8.514375 - 30 H 4.647004 5.132894 4.878002 5.524331 7.608931 - 31 O 7.921134 6.566777 6.316886 7.550669 10.975256 - 32 H 7.069895 5.660276 5.469428 6.648705 10.167661 - 33 H 8.503045 6.877311 6.552673 7.865408 11.186049 - 34 O 5.404908 4.786632 5.126871 3.894332 2.858618 - 35 H 5.566944 4.891507 5.069797 3.984150 1.984183 - 36 H 6.064283 5.053136 5.354114 4.271492 3.505677 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.535595 0.000000 - 13 O 5.770606 5.139362 0.000000 - 14 H 4.916836 4.374868 0.972451 0.000000 - 15 H 5.712238 4.908067 0.962389 1.540081 0.000000 - 16 O 3.540761 3.528675 2.824509 1.893501 3.277888 - 17 H 2.671064 2.657311 3.267985 2.371904 3.460791 - 18 H 3.550617 3.531080 3.375941 2.418554 3.866144 - 19 O 8.713548 9.480288 7.423462 7.234489 8.066099 - 20 H 7.955142 8.815333 7.238572 6.930349 7.871685 - 21 H 9.000589 9.709378 7.365279 7.191057 8.090319 - 22 O 6.549187 6.490233 4.304492 4.524160 4.138320 - 23 H 6.383932 6.332658 3.599023 3.823351 3.619612 - 24 H 7.280949 7.070587 4.478339 4.875724 4.211781 - 25 O 10.744492 11.470811 9.731152 9.749842 10.017421 - 26 H 10.819951 11.578775 9.692352 9.688318 10.066506 - 27 H 11.560506 12.312877 10.647859 10.674544 10.916262 - 28 O 8.344494 8.742622 7.063400 7.169512 7.090038 - 29 H 8.496217 8.940904 6.933457 7.035780 7.089710 - 30 H 7.613519 7.904286 6.213610 6.328948 6.180655 - 31 O 10.824278 11.700066 9.891213 9.777124 10.412507 - 32 H 10.059163 10.907405 9.027124 8.890227 9.584963 - 33 H 10.970914 11.945507 10.464087 10.276157 10.998015 - 34 O 3.493047 3.431929 4.876284 3.949153 5.239544 - 35 H 2.576420 2.571337 5.097673 4.152981 5.315752 - 36 H 3.950633 4.160403 5.705027 4.777660 6.141684 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977391 0.000000 - 18 H 0.977565 1.517956 0.000000 - 19 O 6.591366 7.062936 7.122485 0.000000 - 20 H 6.062752 6.479588 6.550296 0.966316 0.000000 - 21 H 6.613457 7.198514 7.059675 0.972496 1.533616 - 22 O 4.966587 4.881041 5.942387 6.172816 6.117324 - 23 H 4.318408 4.402758 5.281492 5.610210 5.564481 - 24 H 5.608031 5.554527 6.569194 6.809162 6.849941 - 25 O 9.387477 9.519675 10.183366 4.444952 4.862105 - 26 H 9.280354 9.495887 10.025131 3.777076 4.285857 - 27 H 10.304526 10.416618 11.098845 5.235647 5.660397 - 28 O 7.123324 7.069809 8.059193 5.231970 5.352406 - 29 H 6.960942 7.032601 7.865929 4.348218 4.568425 - 30 H 6.370231 6.280118 7.326933 5.456315 5.491224 - 31 O 9.162944 9.487604 9.770352 2.848316 3.364979 - 32 H 8.263522 8.629463 8.850167 1.873921 2.433509 - 33 H 9.509079 9.806197 10.064017 3.260331 3.581332 - 34 O 2.747404 2.826301 1.838244 8.623456 7.963377 - 35 H 2.832659 2.565754 2.141989 8.816041 8.111931 - 36 H 3.431396 3.570219 2.505315 8.699006 7.994227 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.641400 0.000000 - 23 H 5.970658 0.984772 0.000000 - 24 H 7.235610 0.950338 1.548418 0.000000 - 25 O 5.273733 6.432422 6.506045 6.822833 0.000000 - 26 H 4.550802 6.744677 6.679755 7.171692 0.960684 - 27 H 6.042139 7.249762 7.376560 7.601228 0.934589 - 28 O 5.999756 3.070527 3.490577 3.429645 3.616814 - 29 H 5.094505 3.342905 3.491680 3.743484 3.097442 - 30 H 6.153210 2.115595 2.631783 2.546232 4.524135 - 31 O 3.476173 7.637489 7.366186 8.177360 2.796414 - 32 H 2.539201 7.049607 6.688986 7.626872 3.183057 - 33 H 3.861645 8.283014 8.018655 8.881579 3.387073 - 34 O 8.523951 7.637005 7.047456 8.261321 11.808597 - 35 H 8.822941 7.439310 6.959182 8.092091 11.719781 - 36 H 8.558430 8.348352 7.733733 9.018680 12.080430 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.505781 0.000000 - 28 O 4.174936 4.327009 0.000000 - 29 H 3.482089 3.918463 0.981562 0.000000 - 30 H 4.998553 5.275274 0.980916 1.570683 0.000000 - 31 O 1.884831 3.186658 5.527241 4.715487 6.185487 - 32 H 2.331037 3.779860 5.266057 4.399701 5.798920 - 33 H 2.573808 3.649200 6.168990 5.415404 6.819627 - 34 O 11.635501 12.708133 9.745109 9.590268 9.012608 - 35 H 11.615218 12.602697 9.528674 9.462543 8.779805 - 36 H 11.851216 12.967089 10.260309 10.052728 9.585840 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.974577 0.000000 - 33 H 0.944515 1.539563 0.000000 - 34 O 11.262105 10.344873 11.459144 0.000000 - 35 H 11.339416 10.455203 11.518336 0.986530 0.000000 - 36 H 11.331883 10.415082 11.458816 0.987817 1.591006 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.95D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.704951 -0.605521 1.019918 - 2 1 0 2.712996 0.376594 0.977609 - 3 1 0 1.828936 -0.848853 1.319905 - 4 8 0 -0.556699 -1.057095 1.471957 - 5 1 0 -0.395576 -0.196681 0.959288 - 6 1 0 -1.532757 -1.027365 1.451528 - 7 8 0 -0.991458 1.400521 0.042610 - 8 1 0 -0.697519 1.466527 -0.864359 - 9 1 0 -1.945871 1.118598 0.012648 - 10 8 0 -5.047979 0.260284 -2.263384 - 11 1 0 -4.727308 0.570900 -3.122971 - 12 1 0 -5.600108 -0.499793 -2.452235 - 13 8 0 -3.319311 -1.686157 1.997882 - 14 1 0 -3.597482 -0.963501 1.409621 - 15 1 0 -3.606748 -2.495778 1.564192 - 16 8 0 -3.466886 0.474287 0.184444 - 17 1 0 -3.705812 0.123250 -0.695887 - 18 1 0 -4.177802 1.126875 0.340527 - 19 8 0 2.825169 2.319821 0.855383 - 20 1 0 2.190845 2.652942 0.206977 - 21 1 0 2.561240 2.738023 1.692759 - 22 8 0 0.006207 -3.030591 -0.381630 - 23 1 0 -0.214433 -2.363806 0.308653 - 24 1 0 0.085169 -3.863854 0.068460 - 25 8 0 5.793257 -0.324786 -1.133108 - 26 1 0 5.783625 0.445151 -0.558635 - 27 1 0 6.671198 -0.384824 -1.447866 - 28 8 0 2.856422 -2.424644 -1.349743 - 29 1 0 3.075414 -1.740145 -0.681187 - 30 1 0 1.908358 -2.641562 -1.221998 - 31 8 0 5.519955 2.244726 -0.064066 - 32 1 0 4.595899 2.283662 0.243186 - 33 1 0 5.663423 3.015958 -0.590115 - 34 8 0 -5.739278 1.992581 -0.097063 - 35 1 0 -5.762721 1.624042 -1.011869 - 36 1 0 -5.787761 2.976217 -0.173837 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5252789 0.1497742 0.1351024 - Leave Link 202 at Mon Mar 18 18:14:26 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 827.4782986903 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3433 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.25D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 205 - GePol: Fraction of low-weight points (<1% of avg) = 5.97% - GePol: Cavity surface area = 421.926 Ang**2 - GePol: Cavity volume = 370.032 Ang**3 - Leave Link 301 at Mon Mar 18 18:14:26 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 2.95D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 273 273 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:14:27 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:14:27 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999609 -0.027043 0.006601 -0.002723 Ang= -3.21 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.997597 0.069068 -0.005085 -0.001943 Ang= 7.95 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.62D-02 - Max alpha theta= 8.253 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:14:27 2024, MaxMem= 13421772800 cpu: 6.8 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35356467. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 123. - Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3035 1015. - Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1363. - Iteration 1 A^-1*A deviation from orthogonality is 2.84D-13 for 2606 2451. - E= -917.219560685326 - DIIS: error= 3.14D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.219560685326 IErMin= 1 ErrMin= 3.14D-03 - ErrMax= 3.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.00D-02 - IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.919 Goal= None Shift= 0.000 - GapD= 19.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.34D-04 MaxDP=1.73D-02 OVMax= 2.79D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.34D-04 CP: 1.00D+00 - E= -917.233555410761 Delta-E= -0.013994725435 Rises=F Damp=F - DIIS: error= 1.55D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.233555410761 IErMin= 2 ErrMin= 1.55D-03 - ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.00D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 - Coeff-Com: 0.135D+00 0.865D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.133D+00 0.867D+00 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.79D-04 MaxDP=1.10D-02 DE=-1.40D-02 OVMax= 1.29D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.78D-04 CP: 9.99D-01 1.00D+00 - E= -917.233175233169 Delta-E= 0.000380177592 Rises=F Damp=F - DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.233555410761 IErMin= 2 ErrMin= 1.55D-03 - ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 1.35D-03 - IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 - Coeff-Com: -0.306D-01 0.561D+00 0.470D+00 - Coeff-En: 0.000D+00 0.567D+00 0.433D+00 - Coeff: -0.566D-02 0.566D+00 0.440D+00 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=9.26D-05 MaxDP=5.61D-03 DE= 3.80D-04 OVMax= 6.49D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.65D-05 CP: 9.99D-01 1.04D+00 5.48D-01 - E= -917.234603876179 Delta-E= -0.001428643009 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.234603876179 IErMin= 4 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 1.35D-03 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 - Coeff-Com: -0.137D-01 0.154D+00 0.117D+00 0.743D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.137D-01 0.153D+00 0.117D+00 0.743D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=9.67D-06 MaxDP=4.18D-04 DE=-1.43D-03 OVMax= 5.60D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 9.10D-06 CP: 9.99D-01 1.05D+00 5.50D-01 1.03D+00 - E= -917.234606623354 Delta-E= -0.000002747175 Rises=F Damp=F - DIIS: error= 6.58D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.234606623354 IErMin= 5 ErrMin= 6.58D-05 - ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 6.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.583D-02 0.485D-01 0.331D-01 0.442D+00 0.482D+00 - Coeff: -0.583D-02 0.485D-01 0.331D-01 0.442D+00 0.482D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.18D-06 MaxDP=2.22D-04 DE=-2.75D-06 OVMax= 2.42D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.78D-06 CP: 9.99D-01 1.05D+00 5.50D-01 1.06D+00 6.91D-01 - E= -917.234608736544 Delta-E= -0.000002113190 Rises=F Damp=F - DIIS: error= 7.67D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.234608736544 IErMin= 6 ErrMin= 7.67D-06 - ErrMax= 7.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 2.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.787D-04-0.411D-02-0.442D-02 0.244D-01 0.120D+00 0.864D+00 - Coeff: 0.787D-04-0.411D-02-0.442D-02 0.244D-01 0.120D+00 0.864D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=7.85D-07 MaxDP=2.60D-05 DE=-2.11D-06 OVMax= 3.10D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.71D-07 CP: 9.99D-01 1.05D+00 5.51D-01 1.07D+00 7.34D-01 - CP: 9.13D-01 - E= -917.234608766520 Delta-E= -0.000000029976 Rises=F Damp=F - DIIS: error= 2.71D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.234608766520 IErMin= 7 ErrMin= 2.71D-06 - ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 4.16D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-03-0.326D-02-0.309D-02 0.544D-02 0.582D-01 0.477D+00 - Coeff-Com: 0.466D+00 - Coeff: 0.150D-03-0.326D-02-0.309D-02 0.544D-02 0.582D-01 0.477D+00 - Coeff: 0.466D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=1.01D-05 DE=-3.00D-08 OVMax= 1.20D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.46D-07 CP: 9.99D-01 1.05D+00 5.51D-01 1.07D+00 7.35D-01 - CP: 9.25D-01 7.02D-01 - E= -917.234608770215 Delta-E= -0.000000003694 Rises=F Damp=F - DIIS: error= 4.95D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.234608770215 IErMin= 8 ErrMin= 4.95D-07 - ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 5.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.474D-04-0.778D-03-0.623D-03-0.144D-02 0.683D-02 0.718D-01 - Coeff-Com: 0.201D+00 0.723D+00 - Coeff: 0.474D-04-0.778D-03-0.623D-03-0.144D-02 0.683D-02 0.718D-01 - Coeff: 0.201D+00 0.723D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.51D-08 MaxDP=1.73D-06 DE=-3.69D-09 OVMax= 2.28D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.84D-08 CP: 9.99D-01 1.05D+00 5.51D-01 1.07D+00 7.37D-01 - CP: 9.28D-01 7.56D-01 8.47D-01 - E= -917.234608770401 Delta-E= -0.000000000186 Rises=F Damp=F - DIIS: error= 8.56D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.234608770401 IErMin= 9 ErrMin= 8.56D-08 - ErrMax= 8.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-12 BMatP= 2.53D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.805D-05-0.100D-03-0.557D-04-0.655D-03-0.259D-03 0.244D-02 - Coeff-Com: 0.455D-01 0.226D+00 0.727D+00 - Coeff: 0.805D-05-0.100D-03-0.557D-04-0.655D-03-0.259D-03 0.244D-02 - Coeff: 0.455D-01 0.226D+00 0.727D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=4.35D-07 DE=-1.86D-10 OVMax= 5.58D-07 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 9.02D-09 CP: 9.99D-01 1.05D+00 5.51D-01 1.07D+00 7.37D-01 - CP: 9.28D-01 7.62D-01 8.66D-01 9.23D-01 - E= -917.234608770399 Delta-E= 0.000000000003 Rises=F Damp=F - DIIS: error= 5.76D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin= 9 EnMin= -917.234608770401 IErMin=10 ErrMin= 5.76D-08 - ErrMax= 5.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 6.33D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.445D-06 0.143D-04 0.256D-04-0.251D-03-0.805D-03-0.536D-02 - Coeff-Com: 0.771D-02 0.648D-01 0.454D+00 0.480D+00 - Coeff: 0.445D-06 0.143D-04 0.256D-04-0.251D-03-0.805D-03-0.536D-02 - Coeff: 0.771D-02 0.648D-01 0.454D+00 0.480D+00 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.21D-09 MaxDP=2.02D-07 DE= 2.61D-12 OVMax= 2.24D-07 - - Error on total polarization charges = 0.01787 - SCF Done: E(RB3LYP) = -917.234608770 A.U. after 10 cycles - NFock= 10 Conv=0.42D-08 -V/T= 2.0091 - KE= 9.089323738084D+02 PE=-3.818978038999D+03 EE= 1.165332757730D+03 - Leave Link 502 at Mon Mar 18 18:14:43 2024, MaxMem= 13421772800 cpu: 404.2 elap: 15.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 281 - Leave Link 701 at Mon Mar 18 18:14:45 2024, MaxMem= 13421772800 cpu: 43.6 elap: 1.6 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:14:45 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:14:47 2024, MaxMem= 13421772800 cpu: 59.1 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.90901624D+00 4.34640361D+00-2.19388662D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.007656612 0.013882065 0.003292513 - 2 1 -0.003371504 -0.000659269 0.000839158 - 3 1 -0.004477178 -0.013411698 -0.003857916 - 4 8 0.036945002 0.007127498 0.010646329 - 5 1 -0.019438094 0.000202605 -0.004900071 - 6 1 -0.017519773 -0.005705971 -0.006813379 - 7 8 -0.007124508 -0.001725044 -0.012563175 - 8 1 0.004738497 0.004701621 0.012636780 - 9 1 0.002895841 0.004789606 -0.001749054 - 10 8 0.007293476 0.007934120 -0.009156636 - 11 1 0.001191430 0.000930568 0.002063344 - 12 1 -0.008492266 -0.008388385 0.006039858 - 13 8 0.000115057 0.004324167 -0.006717247 - 14 1 0.008302007 -0.003581694 0.002803645 - 15 1 -0.005345291 -0.002179678 0.004956589 - 16 8 -0.007882457 -0.000321111 0.004738509 - 17 1 -0.000341094 -0.001671937 0.002090027 - 18 1 0.006746866 -0.006148247 -0.004241039 - 19 8 -0.003481840 0.000653063 -0.002806086 - 20 1 0.002814158 -0.003060240 0.004049245 - 21 1 -0.001036869 0.002061564 -0.000166259 - 22 8 0.018951918 0.002015812 0.009028836 - 23 1 0.000617305 0.000706522 -0.002990016 - 24 1 -0.019696000 0.000400002 -0.003761464 - 25 8 -0.012429677 -0.033813929 0.000632502 - 26 1 0.014459323 -0.000473721 -0.010777688 - 27 1 -0.001689983 0.035581861 0.013524538 - 28 8 0.001001363 -0.000833271 0.001738987 - 29 1 -0.002819342 -0.006034933 0.001600825 - 30 1 0.001045790 0.003074244 -0.006198331 - 31 8 -0.026396227 -0.001399951 -0.009224783 - 32 1 0.002746341 -0.004324157 -0.002956849 - 33 1 0.024260046 0.005513652 0.007817254 - 34 8 0.013246958 0.000072992 0.000645411 - 35 1 0.002173399 0.000022784 -0.006317522 - 36 1 -0.015659285 -0.000261509 0.006053164 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.036945002 RMS 0.009689854 - Leave Link 716 at Mon Mar 18 18:14:47 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.038082259 RMS 0.006310761 - Search for a local minimum. - Step number 51 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .63108D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 47 48 50 51 49 - DE= 9.67D-03 DEPred=-1.14D-01 R=-8.52D-02 - Trust test=-8.52D-02 RLast= 5.01D-01 DXMaxT set to 7.50D-01 - ITU= -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 - ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 0 - ITU= 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.93851. - Iteration 1 RMS(Cart)= 0.02308476 RMS(Int)= 0.02806770 - Iteration 2 RMS(Cart)= 0.01884226 RMS(Int)= 0.02410851 - Iteration 3 RMS(Cart)= 0.01644802 RMS(Int)= 0.02062528 - Iteration 4 RMS(Cart)= 0.01508739 RMS(Int)= 0.01740438 - Iteration 5 RMS(Cart)= 0.01444104 RMS(Int)= 0.01429713 - Iteration 6 RMS(Cart)= 0.01438591 RMS(Int)= 0.01117812 - Iteration 7 RMS(Cart)= 0.01494477 RMS(Int)= 0.00791670 - Iteration 8 RMS(Cart)= 0.01631055 RMS(Int)= 0.00436646 - Iteration 9 RMS(Cart)= 0.01736833 RMS(Int)= 0.00116669 - Iteration 10 RMS(Cart)= 0.00245100 RMS(Int)= 0.00015220 - Iteration 11 RMS(Cart)= 0.00041124 RMS(Int)= 0.00009700 - Iteration 12 RMS(Cart)= 0.00000244 RMS(Int)= 0.00009697 - Iteration 13 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009697 - ITry= 1 IFail=0 DXMaxC= 6.52D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85771 -0.00510 -0.00488 0.00000 -0.00485 1.85286 - R2 1.80921 0.01216 0.02840 0.00000 0.02836 1.83758 - R3 3.92698 0.00020 -0.01430 0.00000 -0.01430 3.91268 - R4 3.68553 -0.00157 -0.00372 0.00000 -0.00369 3.68183 - R5 4.53445 -0.00087 -0.04789 0.00000 -0.04772 4.48673 - R6 5.17284 -0.00022 -0.01558 0.00000 -0.01585 5.15699 - R7 1.91703 -0.01618 -0.05129 0.00000 -0.05129 1.86573 - R8 1.84574 0.01309 0.01304 0.00000 0.01304 1.85878 - R9 3.36876 0.00253 -0.01592 0.00000 -0.01578 3.35298 - R10 4.23800 -0.00196 -0.05920 0.00000 -0.05922 4.17878 - R11 3.90443 0.00410 -0.05625 0.00000 -0.05624 3.84819 - R12 5.21007 0.00579 -0.01925 0.00000 -0.01926 5.19081 - R13 1.80600 0.01371 0.02908 0.00000 0.02908 1.83508 - R14 1.88147 0.00044 -0.01777 0.00000 -0.01774 1.86373 - R15 7.57598 -0.00043 0.01892 0.00000 0.01896 7.59493 - R16 6.23838 -0.00167 0.02226 0.00000 0.02224 6.26062 - R17 1.83040 0.00254 0.00605 0.00000 0.00605 1.83645 - R18 1.81082 0.01054 0.02681 0.00000 0.02680 1.83762 - R19 3.90823 -0.00057 -0.00638 0.00000 -0.00638 3.90185 - R20 3.74956 -0.00145 -0.00896 0.00000 -0.00897 3.74059 - R21 4.85912 0.00246 -0.01264 0.00000 -0.01263 4.84649 - R22 1.83767 0.00584 0.01353 0.00000 0.01353 1.85120 - R23 1.81865 0.00756 0.01535 0.00000 0.01535 1.83400 - R24 4.57040 -0.00350 0.01545 0.00000 0.01546 4.58586 - R25 1.84700 0.00141 0.00319 0.00000 0.00318 1.85019 - R26 1.84733 0.00897 0.01830 0.00000 0.01830 1.86563 - R27 4.04777 -0.00036 0.02384 0.00000 0.02384 4.07162 - R28 1.82607 0.00442 0.01113 0.00000 0.01111 1.83718 - R29 1.83775 0.00158 -0.00011 0.00000 -0.00013 1.83762 - R30 3.54120 0.00129 0.02234 0.00000 0.02232 3.56352 - R31 4.79839 -0.00290 0.00761 0.00000 0.00763 4.80603 - R32 1.86095 0.00545 0.01049 0.00000 0.01049 1.87144 - R33 1.79588 0.02005 0.03953 0.00000 0.03953 1.83541 - R34 1.81543 0.01702 0.04469 0.00000 0.04469 1.86012 - R35 1.76612 0.03808 0.06735 0.00000 0.06735 1.83346 - R36 6.83479 -0.00482 -0.01324 0.00000 -0.01316 6.82163 - R37 5.85332 0.00622 -0.00283 0.00000 -0.00291 5.85041 - R38 1.85488 -0.00317 -0.00496 0.00000 -0.00501 1.84988 - R39 1.85366 -0.00292 0.00255 0.00000 0.00255 1.85621 - R40 1.84168 0.00349 0.00996 0.00000 0.00996 1.85164 - R41 1.78487 0.02605 0.04928 0.00000 0.04928 1.83415 - R42 1.86427 -0.00681 -0.01277 0.00000 -0.01277 1.85150 - R43 1.86670 -0.01668 -0.03396 0.00000 -0.03396 1.83275 - A1 1.84927 0.00738 -0.02041 0.00000 -0.02040 1.82888 - A2 2.10457 0.01371 -0.00801 0.00000 -0.00790 2.09667 - A3 1.85547 -0.02287 -0.04684 0.00000 -0.04676 1.80871 - A4 3.08843 0.00385 -0.00916 0.00000 -0.00915 3.07927 - A5 2.82924 -0.00030 -0.03716 0.00000 -0.03714 2.79210 - A6 2.35736 -0.00211 -0.00971 0.00000 -0.00977 2.34759 - A7 1.30411 0.00060 0.07473 0.00000 0.07466 1.37877 - A8 2.99700 0.01953 0.13570 0.00000 0.13573 3.13273 - A9 1.69344 0.01891 0.06046 0.00000 0.06078 1.75421 - A10 1.77269 -0.00478 -0.04057 0.00000 -0.04114 1.73155 - A11 2.21549 0.01445 0.00744 0.00000 0.00749 2.22298 - A12 3.14080 -0.00059 -0.02172 0.00000 -0.02171 3.11909 - A13 2.38508 0.00377 -0.00571 0.00000 -0.00569 2.37939 - A14 0.75656 -0.00373 0.00673 0.00000 0.00673 0.76329 - A15 1.86067 -0.00208 -0.01916 0.00000 -0.01927 1.84140 - A16 1.45429 -0.00007 0.00388 0.00000 0.00384 1.45813 - A17 2.96038 0.00227 0.01566 0.00000 0.01581 2.97619 - A18 1.55674 -0.00149 -0.00696 0.00000 -0.00693 1.54981 - A19 1.03643 0.00918 -0.03458 0.00000 -0.03461 1.00183 - A20 1.84442 0.00017 -0.00866 0.00000 -0.00866 1.83576 - A21 2.07033 -0.00023 0.00721 0.00000 0.00722 2.07755 - A22 2.04721 0.00021 0.00774 0.00000 0.00775 2.05496 - A23 2.06093 0.00036 -0.00054 0.00000 -0.00054 2.06039 - A24 1.37072 0.00285 0.01825 0.00000 0.01825 1.38897 - A25 1.84121 0.00146 0.00343 0.00000 0.00343 1.84464 - A26 1.24391 -0.00541 -0.00623 0.00000 -0.00623 1.23768 - A27 1.84987 0.00540 0.00837 0.00000 0.00836 1.85823 - A28 2.93303 -0.00006 0.01146 0.00000 0.01146 2.94449 - A29 1.97122 0.00149 0.00262 0.00000 0.00263 1.97385 - A30 2.49873 0.00024 -0.00709 0.00000 -0.00708 2.49165 - A31 1.77807 -0.00167 -0.00216 0.00000 -0.00216 1.77591 - A32 2.52786 -0.00123 -0.00918 0.00000 -0.00918 2.51867 - A33 0.82181 -0.00243 0.00212 0.00000 0.00212 0.82392 - A34 2.28795 0.00056 0.00604 0.00000 0.00604 2.29399 - A35 2.20463 0.00090 0.00468 0.00000 0.00468 2.20931 - A36 1.29686 -0.00248 0.01622 0.00000 0.01622 1.31308 - A37 1.92600 -0.00200 0.00918 0.00000 0.00916 1.93516 - A38 1.93788 0.00038 0.00143 0.00000 0.00148 1.93937 - A39 1.62642 0.00293 -0.04215 0.00000 -0.04219 1.58423 - A40 0.82041 0.00138 0.00256 0.00000 0.00256 0.82298 - A41 1.58560 0.00043 0.00629 0.00000 0.00630 1.59190 - A42 2.54798 0.00435 0.00654 0.00000 0.00658 2.55456 - A43 1.82490 0.00153 0.01565 0.00000 0.01566 1.84056 - A44 1.99076 0.00179 0.02247 0.00000 0.02248 2.01324 - A45 2.30260 -0.00064 -0.00147 0.00000 -0.00148 2.30112 - A46 1.85492 -0.00066 -0.01393 0.00000 -0.01393 1.84099 - A47 2.05605 -0.00141 0.01117 0.00000 0.01109 2.06714 - A48 1.83620 0.00056 -0.00142 0.00000 -0.00141 1.83479 - A49 2.08631 0.00117 0.00391 0.00000 0.00394 2.09025 - A50 1.84437 0.00121 0.00837 0.00000 0.00836 1.85273 - A51 2.35365 -0.00117 -0.00233 0.00000 -0.00237 2.35129 - A52 2.57558 -0.00109 -0.01201 0.00000 -0.01198 2.56360 - A53 2.70309 -0.00263 -0.05282 0.00000 -0.05280 2.65029 - A54 1.85578 -0.00713 -0.03498 0.00000 -0.03510 1.82069 - A55 1.59717 0.01990 0.06123 0.00000 0.06123 1.65840 - A56 2.68723 -0.01377 -0.05785 0.00000 -0.05786 2.62937 - A57 1.86188 0.00014 -0.02041 0.00000 -0.02041 1.84147 - A58 3.11777 -0.00038 0.00071 0.00000 0.00073 3.11849 - A59 2.81422 -0.00157 -0.00218 0.00000 -0.00217 2.81205 - A60 1.87418 -0.00358 -0.01574 0.00000 -0.01574 1.85844 - A61 1.54296 -0.00080 -0.01192 0.00000 -0.01192 1.53104 - A62 2.55547 -0.00105 0.00025 0.00000 0.00025 2.55572 - A63 1.68622 0.00096 -0.00522 0.00000 -0.00523 1.68099 - A64 2.54364 -0.00068 0.00385 0.00000 0.00385 2.54749 - A65 1.02822 -0.00027 0.01030 0.00000 0.01030 1.03852 - A66 3.46613 0.01413 0.01990 0.00000 0.01964 3.48577 - A67 3.19290 0.00323 0.00628 0.00000 0.00630 3.19920 - A68 1.86931 0.00114 0.08137 0.00000 0.08135 1.95066 - A69 3.06149 -0.00192 0.01569 0.00000 0.01575 3.07724 - D1 -3.08088 -0.00022 0.03638 0.00000 0.03635 -3.04453 - D2 -0.97691 -0.01536 -0.04674 0.00000 -0.04675 -1.02366 - D3 0.98226 0.00673 -0.01555 0.00000 -0.01559 0.96667 - D4 2.10973 0.00263 -0.03102 0.00000 -0.03104 2.07869 - D5 -1.27658 -0.00040 0.03115 0.00000 0.03117 -1.24541 - D6 -0.14911 -0.00449 0.01568 0.00000 0.01571 -0.13339 - D7 0.97438 -0.00384 -0.06329 0.00000 -0.06320 0.91118 - D8 -2.16661 -0.00054 0.01388 0.00000 0.01384 -2.15277 - D9 3.07529 -0.00408 -0.13285 0.00000 -0.13281 2.94248 - D10 -0.06569 -0.00077 -0.05568 0.00000 -0.05578 -0.12147 - D11 2.53353 -0.00212 -0.01919 0.00000 -0.01919 2.51434 - D12 1.99746 -0.00368 -0.03179 0.00000 -0.03181 1.96565 - D13 -2.27056 -0.00278 -0.00597 0.00000 -0.00597 -2.27653 - D14 -0.04705 -0.00644 -0.03989 0.00000 -0.03991 -0.08697 - D15 -0.43795 -0.00226 -0.03212 0.00000 -0.03216 -0.47011 - D16 -0.34975 0.00151 0.11831 0.00000 0.11841 -0.23134 - D17 0.36871 -0.00393 0.05534 0.00000 0.05535 0.42407 - D18 3.05304 0.00162 -0.00985 0.00000 -0.01034 3.04270 - D19 -0.07577 0.00048 -0.02185 0.00000 -0.02100 -0.09676 - D20 -1.55516 -0.00139 -0.08670 0.00000 -0.08664 -1.64180 - D21 0.08127 0.00065 -0.11546 0.00000 -0.11540 -0.03414 - D22 -1.46945 0.00250 0.06606 0.00000 0.06602 -1.40343 - D23 0.16698 0.00453 0.03730 0.00000 0.03725 0.20423 - D24 2.94443 0.00136 -0.01531 0.00000 -0.01533 2.92910 - D25 -1.70233 0.00339 -0.04408 0.00000 -0.04410 -1.74642 - D26 -1.62597 0.00834 0.12137 0.00000 0.12137 -1.50460 - D27 1.03776 -0.00000 -0.01375 0.00000 -0.01374 1.02402 - D28 3.02608 -0.00211 0.03786 0.00000 0.03812 3.06420 - D29 -1.52538 0.00145 -0.01931 0.00000 -0.01930 -1.54468 - D30 1.40346 0.00103 -0.00795 0.00000 -0.00795 1.39551 - D31 3.12055 -0.00121 -0.01322 0.00000 -0.01322 3.10733 - D32 -0.23381 -0.00164 -0.00186 0.00000 -0.00186 -0.23567 - D33 1.52127 0.00091 0.03820 0.00000 0.03820 1.55947 - D34 -1.97452 0.00096 0.00763 0.00000 0.00763 -1.96689 - D35 -1.62147 0.00005 0.00683 0.00000 0.00683 -1.61464 - D36 1.16593 0.00010 -0.02375 0.00000 -0.02375 1.14218 - D37 3.05113 -0.00124 -0.00468 0.00000 -0.00472 3.04641 - D38 -0.14439 -0.00047 -0.00089 0.00000 -0.00089 -0.14528 - D39 2.04156 0.00074 -0.02978 0.00000 -0.02964 2.01192 - D40 -0.79839 0.00019 -0.02439 0.00000 -0.02425 -0.82264 - D41 -1.69087 0.00113 0.01419 0.00000 0.01425 -1.67661 - D42 0.73693 -0.00068 0.00097 0.00000 0.00099 0.73792 - D43 2.64394 0.00062 0.01592 0.00000 0.01595 2.65988 - D44 -0.43861 -0.00066 -0.04744 0.00000 -0.04742 -0.48603 - D45 1.16000 0.00147 0.00746 0.00000 0.00752 1.16752 - D46 -2.69539 -0.00034 -0.00575 0.00000 -0.00575 -2.70114 - D47 -0.78838 0.00096 0.00919 0.00000 0.00921 -0.77917 - D48 2.41226 -0.00032 -0.05417 0.00000 -0.05416 2.35810 - D49 0.92228 0.00025 0.00216 0.00000 0.00219 0.92447 - D50 2.00269 0.00041 0.01171 0.00000 0.01170 2.01439 - D51 -2.01510 0.00085 0.00534 0.00000 0.00534 -2.00976 - D52 -0.00421 -0.00126 -0.00695 0.00000 -0.00695 -0.01116 - D53 -2.04110 -0.00042 -0.01781 0.00000 -0.01780 -2.05890 - D54 -2.26165 -0.00003 -0.00498 0.00000 -0.00498 -2.26662 - D55 -0.00873 0.00069 -0.00041 0.00000 -0.00041 -0.00914 - D56 -0.22928 0.00107 0.01242 0.00000 0.01242 -0.21686 - D57 -1.98509 0.00048 -0.00401 0.00000 -0.00401 -1.98911 - D58 2.92583 -0.00019 -0.00035 0.00000 -0.00035 2.92548 - D59 0.65912 0.00112 -0.00052 0.00000 -0.00051 0.65861 - D60 2.49520 0.00049 0.00360 0.00000 0.00361 2.49881 - D61 1.96767 0.00055 -0.00215 0.00000 -0.00215 1.96552 - D62 -2.47943 -0.00007 0.00196 0.00000 0.00196 -2.47747 - D63 2.95347 0.00046 -0.00864 0.00000 -0.00863 2.94483 - D64 0.02598 0.00028 0.01140 0.00000 0.01140 0.03738 - D65 -0.82708 -0.00017 0.02468 0.00000 0.02469 -0.80239 - D66 -2.84281 0.00054 0.01850 0.00000 0.01851 -2.82430 - D67 1.98204 0.00021 -0.00326 0.00000 -0.00325 1.97879 - D68 -0.03370 0.00093 -0.00943 0.00000 -0.00943 -0.04312 - D69 -1.03692 0.00105 -0.00155 0.00000 -0.00155 -1.03847 - D70 -0.73149 0.00292 0.00578 0.00000 0.00578 -0.72570 - D71 1.96290 0.00105 0.00749 0.00000 0.00750 1.97040 - D72 0.03293 -0.00155 0.00636 0.00000 0.00636 0.03929 - D73 0.33836 0.00032 0.01370 0.00000 0.01370 0.35206 - D74 3.03275 -0.00155 0.01541 0.00000 0.01541 3.04816 - D75 0.47453 -0.00117 0.01786 0.00000 0.01789 0.49242 - D76 -0.26274 -0.00176 -0.00341 0.00000 -0.00342 -0.26616 - D77 -1.61046 -0.00148 0.00210 0.00000 0.00210 -1.60837 - D78 2.27799 0.00212 -0.01687 0.00000 -0.01688 2.26111 - D79 -0.48025 -0.00111 0.02399 0.00000 0.02399 -0.45625 - D80 -1.63749 0.00145 0.06604 0.00000 0.06604 -1.57145 - D81 -2.46948 -0.00083 0.03012 0.00000 0.03012 -2.43936 - D82 1.70965 -0.00896 -0.01622 0.00000 -0.01622 1.69343 - D83 0.26328 -0.00385 0.01327 0.00000 0.01333 0.27661 - D84 -3.02662 0.00212 0.01501 0.00000 0.01504 -3.01158 - D85 -0.23507 -0.00598 -0.02418 0.00000 -0.02426 -0.25932 - D86 2.58788 -0.00170 -0.05001 0.00000 -0.05004 2.53783 - D87 0.22267 -0.00099 -0.02429 0.00000 -0.02447 0.19820 - D88 3.13716 -0.00044 0.06668 0.00000 0.06668 -3.07934 - D89 -1.64166 -0.00149 0.05974 0.00000 0.05974 -1.58192 - D90 2.44286 -0.00144 -0.00138 0.00000 -0.00138 2.44149 - D91 3.05271 0.00227 0.01852 0.00000 0.01852 3.07123 - D92 2.18466 -0.00102 0.01534 0.00000 0.01534 2.19999 - Item Value Threshold Converged? - Maximum Force 0.038082 0.000450 NO - RMS Force 0.006311 0.000300 NO - Maximum Displacement 0.651813 0.001800 NO - RMS Displacement 0.153466 0.001200 NO - Predicted change in Energy=-1.037599D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:14:47 2024, MaxMem= 13421772800 cpu: 6.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.527898 3.657634 -1.012728 - 2 1 0 -0.592437 3.743977 -1.293473 - 3 1 0 -1.755313 2.728845 -1.189376 - 4 8 0 -1.649480 0.357506 -1.137147 - 5 1 0 -0.702549 0.591783 -0.984813 - 6 1 0 -1.597624 -0.624431 -1.112109 - 7 8 0 1.097395 0.179469 -0.664156 - 8 1 0 1.410840 0.531948 0.184674 - 9 1 0 0.962048 -0.785971 -0.514886 - 10 8 0 0.877052 -4.094685 1.982632 - 11 1 0 1.427921 -3.775166 2.716707 - 12 1 0 0.220720 -4.682615 2.393943 - 13 8 0 -2.360782 -2.390796 -1.427419 - 14 1 0 -1.475421 -2.657119 -1.103616 - 15 1 0 -2.989641 -2.699153 -0.755597 - 16 8 0 0.274425 -2.497212 -0.381801 - 17 1 0 0.219132 -2.747233 0.563198 - 18 1 0 0.861128 -3.204352 -0.742900 - 19 8 0 1.265136 4.028788 -1.807610 - 20 1 0 1.860214 3.469151 -1.280495 - 21 1 0 1.416494 3.768920 -2.732367 - 22 8 0 -3.023885 0.826167 1.213227 - 23 1 0 -2.569096 0.631488 0.355316 - 24 1 0 -3.974242 0.763162 1.022987 - 25 8 0 -0.640221 6.660780 1.264643 - 26 1 0 -0.046426 6.748096 0.484453 - 27 1 0 -0.651881 7.540514 1.673636 - 28 8 0 -2.454317 3.586251 1.800692 - 29 1 0 -2.044493 3.916876 0.975463 - 30 1 0 -2.611387 2.632030 1.628533 - 31 8 0 1.089928 6.769803 -0.991102 - 32 1 0 1.164517 5.832799 -1.267790 - 33 1 0 1.998503 7.060807 -0.812620 - 34 8 0 1.869769 -4.760770 -0.602111 - 35 1 0 1.798054 -4.790458 0.374582 - 36 1 0 2.816359 -4.798852 -0.809769 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980489 0.000000 - 3 H 0.972405 1.547129 0.000000 - 4 O 3.304710 3.551051 2.374274 0.000000 - 5 H 3.175126 3.169183 2.391065 0.987304 0.000000 - 6 H 4.283786 4.486232 3.357871 0.983624 1.515434 - 7 O 4.371648 3.994658 3.861751 2.792980 1.874199 - 8 H 4.454197 4.063886 4.091319 3.338142 2.416131 - 9 H 5.117940 4.852119 4.493653 2.918017 2.211316 - 10 O 8.651845 8.621884 7.971923 5.994864 5.767483 - 11 H 8.825649 8.757905 8.227553 6.434404 6.108224 - 12 H 9.177300 9.233944 8.466087 6.431879 6.331485 - 13 O 6.119573 6.385956 5.160812 2.853660 3.441136 - 14 H 6.315626 6.464499 5.393914 3.019832 3.341678 - 15 H 6.527753 6.895639 5.583449 3.359283 4.014174 - 16 O 6.444267 6.366714 5.664247 3.524397 3.295451 - 17 H 6.823341 6.800124 6.079259 4.002785 3.794057 - 18 H 7.270977 7.120061 6.499841 4.375547 4.112694 - 19 O 2.927564 1.948341 3.345919 4.735274 4.044970 - 20 H 3.403899 2.468035 3.691665 4.692636 3.864509 - 21 H 3.411596 2.471203 3.677354 4.856199 4.199819 - 22 O 3.900008 4.550725 3.316921 2.762769 3.205451 - 23 H 3.480402 4.038970 2.728960 1.774318 2.298156 - 24 H 4.301942 5.068318 3.698933 3.199259 3.842475 - 25 O 3.872115 3.879946 4.767153 6.820444 6.472763 - 26 H 3.739955 3.533253 4.677218 6.785205 6.363130 - 27 H 4.802157 4.818813 5.706711 7.777615 7.440079 - 28 O 2.962884 3.614599 3.188143 4.438857 4.449109 - 29 H 2.070503 2.699339 2.486276 4.157917 4.086532 - 30 H 3.033492 3.721653 2.946667 3.707791 3.825683 - 31 O 4.066826 3.475255 4.946114 6.974470 6.432802 - 32 H 3.470662 2.729601 4.262169 6.157473 5.570840 - 33 H 4.904807 4.236219 5.744473 7.638543 7.012389 - 34 O 9.087480 8.880944 8.341489 6.234431 5.950891 - 35 H 9.184599 9.018506 8.462406 6.377488 6.088472 - 36 H 9.509255 9.210527 8.815357 6.829270 6.439900 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.847813 0.000000 - 8 H 3.474149 0.971083 0.000000 - 9 H 2.633379 0.986243 1.558111 0.000000 - 10 O 5.267268 5.032140 4.992325 4.146373 0.000000 - 11 H 5.808690 5.213311 4.996270 4.426682 0.971810 - 12 H 5.662829 5.810369 5.786961 4.918810 0.972425 - 13 O 1.949841 4.375822 5.036507 3.801234 5.001526 - 14 H 2.036377 3.854703 4.490027 3.128746 4.138316 - 15 H 2.523745 4.999869 5.539707 4.397051 4.939304 - 16 O 2.746858 2.814538 3.284530 1.849022 2.916440 - 17 H 3.257844 3.292921 3.509483 2.358121 2.064771 - 18 H 3.582983 3.392973 3.888767 2.431202 2.867310 - 19 O 5.507409 4.019066 4.027198 4.994488 8.972590 - 20 H 5.361194 3.432750 3.312977 4.415758 8.296157 - 21 H 5.568812 4.154934 4.357424 5.086332 9.184688 - 22 O 3.089602 4.574684 4.561937 4.633899 6.326458 - 23 H 2.162042 3.832336 3.984836 3.903257 6.071310 - 24 H 3.483154 5.376677 5.454845 5.397390 6.932146 - 25 O 7.722685 6.981903 6.552539 7.822282 10.885663 - 26 H 7.701257 6.765685 6.391712 7.666672 10.984682 - 27 H 8.678774 7.918979 7.455992 8.759266 11.739292 - 28 O 5.191163 5.504208 5.184565 6.012468 8.374241 - 29 H 5.018079 5.150537 4.901266 5.777300 8.586905 - 30 H 4.375314 5.002654 4.761657 5.389472 7.585729 - 31 O 7.868434 6.598443 6.355806 7.571846 11.266122 - 32 H 7.024918 5.685862 5.501759 6.664531 10.450015 - 33 H 8.490271 6.941676 6.630683 7.920531 11.554917 - 34 O 5.421459 5.000637 5.370523 4.078063 2.847816 - 35 H 5.576438 5.125434 5.339851 4.186404 1.979437 - 36 H 6.082800 5.268750 5.601949 4.430423 3.471925 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544337 0.000000 - 13 O 5.783125 5.149699 0.000000 - 14 H 4.926895 4.383201 0.979612 0.000000 - 15 H 5.720975 4.915297 0.970512 1.554267 0.000000 - 16 O 3.544639 3.533218 2.837069 1.899619 3.291601 - 17 H 2.674961 2.664082 3.278043 2.378635 3.469548 - 18 H 3.551895 3.526353 3.392808 2.426735 3.883788 - 19 O 9.022065 9.727919 7.382607 7.260002 8.029636 - 20 H 8.285205 9.090694 7.223391 6.977746 7.864133 - 21 H 9.306222 9.956775 7.342534 7.232564 8.072027 - 22 O 6.576571 6.501402 4.214448 4.460805 4.037985 - 23 H 6.400852 6.338672 3.515073 3.760259 3.536122 - 24 H 7.255927 7.009544 4.307574 4.739712 4.015025 - 25 O 10.737535 11.431936 9.598883 9.650361 9.859488 - 26 H 10.857978 11.592181 9.619295 9.644794 9.972500 - 27 H 11.552410 12.275388 10.543614 10.601088 10.780402 - 28 O 8.372653 8.711023 6.793713 6.955064 6.806431 - 29 H 8.617256 9.005250 6.757263 6.918369 6.903747 - 30 H 7.651947 7.881035 5.884763 6.060541 5.852237 - 31 O 11.182954 11.973802 9.798691 9.770391 10.313073 - 32 H 10.404738 11.174658 8.948783 8.892409 9.503346 - 33 H 11.410523 12.302461 10.426608 10.324288 10.960915 - 34 O 3.490158 3.420792 4.918890 3.983360 5.280880 - 35 H 2.579412 2.564651 5.128499 4.177541 5.345361 - 36 H 3.925777 4.124879 5.743084 4.805491 6.174246 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979077 0.000000 - 18 H 0.987248 1.525453 0.000000 - 19 O 6.753008 7.254607 7.322237 0.000000 - 20 H 6.238579 6.688481 6.769256 0.972196 0.000000 - 21 H 6.789248 7.399640 7.272753 0.972427 1.547476 - 22 O 4.946495 4.869177 5.929995 6.146376 6.087564 - 23 H 4.291587 4.385566 5.261766 5.560687 5.508811 - 24 H 5.536664 5.488048 6.499256 6.791736 6.831492 - 25 O 9.349662 9.473184 10.178659 4.471745 4.787108 - 26 H 9.291343 9.499368 10.068826 3.790565 4.183515 - 27 H 10.287799 10.384097 11.116698 5.303418 5.622589 - 28 O 7.015542 6.985109 7.973351 5.200963 5.303075 - 29 H 6.954141 7.050129 7.880818 4.325698 4.531727 - 30 H 6.219203 6.171163 7.193428 5.365207 5.399855 - 31 O 9.322760 9.682360 9.979866 2.865405 3.401675 - 32 H 8.424151 8.824013 9.057464 1.885732 2.463938 - 33 H 9.721820 10.062638 10.328213 3.274290 3.624642 - 34 O 2.778013 2.852522 1.860005 8.892421 8.257838 - 35 H 2.855265 2.589081 2.154606 9.100828 8.424030 - 36 H 3.455739 3.583262 2.523853 9.018272 8.336406 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.629062 0.000000 - 23 H 5.938198 0.990325 0.000000 - 24 H 7.224770 0.971257 1.561268 0.000000 - 25 O 5.344999 6.302952 6.395295 6.779085 0.000000 - 26 H 4.622072 6.668254 6.617661 7.178941 0.984333 - 27 H 6.157593 7.135883 7.290289 7.575878 0.970228 - 28 O 5.963654 2.878817 3.291339 3.299217 3.609850 - 29 H 5.074281 3.250880 3.384312 3.697581 3.095903 - 30 H 6.044319 1.898361 2.371717 2.390968 4.499860 - 31 O 3.484816 7.557071 7.271878 8.110617 2.844941 - 32 H 2.543241 6.983160 6.605148 7.573356 3.218051 - 33 H 3.854956 8.258279 7.972652 8.871498 3.381998 - 34 O 8.803355 7.645729 7.049585 8.204099 11.842155 - 35 H 9.113818 7.449892 6.962031 8.036325 11.741731 - 36 H 8.891722 8.357141 7.736223 8.967010 12.148017 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.551985 0.000000 - 28 O 4.186607 4.347541 0.000000 - 29 H 3.499881 3.944308 0.978913 0.000000 - 30 H 4.982965 5.285348 0.982267 1.548773 0.000000 - 31 O 1.862535 3.275472 5.521846 4.672383 6.138679 - 32 H 2.318299 3.855850 5.249621 4.358978 5.735073 - 33 H 2.441705 3.665531 6.223306 5.424699 6.842834 - 34 O 11.717782 12.761635 9.702781 9.649443 8.928048 - 35 H 11.685564 12.638931 9.501879 9.536451 8.724041 - 36 H 11.966727 13.055878 10.242290 10.137991 9.519651 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979845 0.000000 - 33 H 0.970592 1.552648 0.000000 - 34 O 11.563459 10.637867 11.824153 0.000000 - 35 H 11.662168 10.768117 11.912268 0.979773 0.000000 - 36 H 11.698172 10.768954 11.887827 0.969848 1.561955 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 7.81D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.769356 -0.560532 1.118359 - 2 1 0 2.791369 0.415198 1.024405 - 3 1 0 1.863445 -0.761493 1.409067 - 4 8 0 -0.509777 -0.829505 1.428276 - 5 1 0 -0.349218 0.002895 0.922212 - 6 1 0 -1.493153 -0.851527 1.430065 - 7 8 0 -0.899729 1.520561 -0.029759 - 8 1 0 -0.587398 1.512447 -0.949208 - 9 1 0 -1.855106 1.279738 -0.073725 - 10 8 0 -5.194581 0.056914 -2.205629 - 11 1 0 -4.930563 0.309440 -3.106150 - 12 1 0 -5.739845 -0.740876 -2.314397 - 13 8 0 -3.191888 -1.547137 2.087563 - 14 1 0 -3.529110 -0.867066 1.468350 - 15 1 0 -3.465309 -2.400378 1.714583 - 16 8 0 -3.512868 0.488532 0.137696 - 17 1 0 -3.775746 0.066223 -0.705597 - 18 1 0 -4.254664 1.123220 0.284555 - 19 8 0 2.947296 2.343401 0.792566 - 20 1 0 2.335327 2.660519 0.106932 - 21 1 0 2.694277 2.815457 1.604206 - 22 8 0 0.015388 -2.955969 -0.255542 - 23 1 0 -0.196372 -2.224581 0.377682 - 24 1 0 0.026563 -3.766707 0.279172 - 25 8 0 5.655304 -0.412285 -1.458966 - 26 1 0 5.712956 0.435718 -0.962498 - 27 1 0 6.525673 -0.522816 -1.873191 - 28 8 0 2.714189 -2.480516 -1.137588 - 29 1 0 3.028917 -1.770615 -0.541553 - 30 1 0 1.777623 -2.619711 -0.876215 - 31 8 0 5.677995 2.042999 -0.022042 - 32 1 0 4.743383 2.158359 0.248676 - 33 1 0 5.897469 2.833597 -0.540535 - 34 8 0 -5.883918 1.906626 -0.152964 - 35 1 0 -5.926483 1.470787 -1.029427 - 36 1 0 -5.988159 2.857456 -0.313154 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5405020 0.1470617 0.1342956 - Leave Link 202 at Mon Mar 18 18:14:47 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.5779202923 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3419 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.76D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 5.76% - GePol: Cavity surface area = 421.418 Ang**2 - GePol: Cavity volume = 370.459 Ang**3 - Leave Link 301 at Mon Mar 18 18:14:47 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.47D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:14:48 2024, MaxMem= 13421772800 cpu: 11.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:14:48 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.001701 0.000417 -0.000138 Ang= -0.20 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999656 0.025348 -0.006186 0.002586 Ang= 3.00 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 6.15D-02 - Max alpha theta= 2.247 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:14:48 2024, MaxMem= 13421772800 cpu: 5.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35068683. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. - Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3032 1003. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. - Iteration 1 A^-1*A deviation from orthogonality is 1.18D-14 for 2601 2533. - E= -917.244323412727 - DIIS: error= 4.63D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244323412727 IErMin= 1 ErrMin= 4.63D-05 - ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.76D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.626 Goal= None Shift= 0.000 - RMSDP=1.09D-05 MaxDP=4.25D-04 OVMax= 4.05D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.09D-05 CP: 1.00D+00 - E= -917.244325773643 Delta-E= -0.000002360916 Rises=F Damp=F - DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244325773643 IErMin= 2 ErrMin= 2.29D-05 - ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 1.76D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D+00 0.863D+00 - Coeff: 0.137D+00 0.863D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=1.53D-04 DE=-2.36D-06 OVMax= 1.59D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.11D-06 CP: 1.00D+00 1.01D+00 - E= -917.244325730984 Delta-E= 0.000000042660 Rises=F Damp=F - DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244325773643 IErMin= 2 ErrMin= 2.29D-05 - ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.178D-01 0.542D+00 0.476D+00 - Coeff: -0.178D-01 0.542D+00 0.476D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.15D-06 MaxDP=8.95D-05 DE= 4.27D-08 OVMax= 1.13D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.72D-07 CP: 1.00D+00 1.03D+00 5.29D-01 - E= -917.244325932965 Delta-E= -0.000000201981 Rises=F Damp=F - DIIS: error= 1.59D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244325932965 IErMin= 4 ErrMin= 1.59D-06 - ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.927D-02 0.136D+00 0.148D+00 0.725D+00 - Coeff: -0.927D-02 0.136D+00 0.148D+00 0.725D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=6.61D-06 DE=-2.02D-07 OVMax= 8.09D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.16D-07 CP: 1.00D+00 1.04D+00 5.48D-01 9.65D-01 - E= -917.244325933811 Delta-E= -0.000000000846 Rises=F Damp=F - DIIS: error= 5.84D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244325933811 IErMin= 5 ErrMin= 5.84D-07 - ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 1.37D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-02 0.515D-01 0.620D-01 0.398D+00 0.493D+00 - Coeff: -0.436D-02 0.515D-01 0.620D-01 0.398D+00 0.493D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.47D-08 MaxDP=2.45D-06 DE=-8.46D-10 OVMax= 2.72D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.66D-08 CP: 1.00D+00 1.04D+00 5.49D-01 9.81D-01 7.96D-01 - E= -917.244325934027 Delta-E= -0.000000000216 Rises=F Damp=F - DIIS: error= 1.27D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244325934027 IErMin= 6 ErrMin= 1.27D-07 - ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 3.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.130D-03-0.638D-02-0.412D-02 0.500D-02 0.181D+00 0.824D+00 - Coeff: 0.130D-03-0.638D-02-0.412D-02 0.500D-02 0.181D+00 0.824D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.25D-08 MaxDP=4.94D-07 DE=-2.16D-10 OVMax= 8.99D-07 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.99D-09 CP: 1.00D+00 1.04D+00 5.51D-01 9.95D-01 8.56D-01 - CP: 8.75D-01 - E= -917.244325934037 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 3.26D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244325934037 IErMin= 7 ErrMin= 3.26D-08 - ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-13 BMatP= 1.51D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.161D-03-0.442D-02-0.346D-02-0.481D-02 0.861D-01 0.430D+00 - Coeff-Com: 0.497D+00 - Coeff: 0.161D-03-0.442D-02-0.346D-02-0.481D-02 0.861D-01 0.430D+00 - Coeff: 0.497D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.60D-09 MaxDP=1.56D-07 DE=-1.05D-11 OVMax= 1.74D-07 - - Error on total polarization charges = 0.01808 - SCF Done: E(RB3LYP) = -917.244325934 A.U. after 7 cycles - NFock= 7 Conv=0.26D-08 -V/T= 2.0094 - KE= 9.086679001606D+02 PE=-3.817164939579D+03 EE= 1.164674793193D+03 - Leave Link 502 at Mon Mar 18 18:15:01 2024, MaxMem= 13421772800 cpu: 307.5 elap: 12.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:15:02 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:15:02 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:15:04 2024, MaxMem= 13421772800 cpu: 58.7 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.89168928D+00 4.31807266D+00-2.31524454D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002374491 -0.001438145 -0.000178017 - 2 1 -0.000898651 0.000890721 0.000492762 - 3 1 -0.001525649 -0.000165129 -0.000677998 - 4 8 0.011204906 -0.000957147 0.004810012 - 5 1 -0.001123250 0.000523278 0.000010120 - 6 1 -0.013621340 0.002792866 -0.006515504 - 7 8 0.001052291 0.000905115 0.001657388 - 8 1 -0.000113524 -0.000261735 -0.000719394 - 9 1 -0.000320842 -0.000455773 -0.000675308 - 10 8 -0.000193980 -0.000220381 0.000246377 - 11 1 -0.000248550 0.000098146 -0.000190216 - 12 1 0.000414036 0.000370155 -0.000459920 - 13 8 0.000735708 0.000516543 0.000239294 - 14 1 0.002806749 -0.002931903 0.001774279 - 15 1 0.000342510 0.000266108 -0.000358135 - 16 8 -0.000223459 -0.001432922 0.000653587 - 17 1 0.000459282 -0.000132797 -0.000065493 - 18 1 0.000606696 0.000643380 -0.000206244 - 19 8 -0.001109341 -0.000959551 0.001014502 - 20 1 -0.000349952 0.000244647 -0.000452175 - 21 1 -0.000144099 0.001036315 0.000562088 - 22 8 -0.000970054 -0.000326463 0.000062948 - 23 1 0.000212710 0.001158901 0.000027957 - 24 1 0.000979807 0.000523209 0.000414354 - 25 8 0.001347878 0.001372962 -0.000790988 - 26 1 -0.000265906 0.000295989 0.000676595 - 27 1 -0.000389159 -0.000713503 -0.000336648 - 28 8 0.001806154 -0.000119269 -0.000487740 - 29 1 -0.001363695 -0.001919267 0.000459794 - 30 1 -0.001257858 0.000634779 -0.000284820 - 31 8 -0.000526198 0.000383342 0.001122547 - 32 1 0.001502361 -0.000756040 -0.002050530 - 33 1 -0.000634764 -0.000187244 0.000180771 - 34 8 -0.000589995 -0.000142716 0.000542464 - 35 1 -0.000101046 0.000228096 -0.000464704 - 36 1 0.000125729 0.000235432 -0.000034007 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013621340 RMS 0.002078573 - Leave Link 716 at Mon Mar 18 18:15:04 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002447742 RMS 0.000546479 - Search for a local minimum. - Step number 52 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .54648D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 47 48 50 51 49 - 52 - ITU= 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 1 - ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 -1 - ITU= 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00002 0.00008 0.00052 0.00067 0.00194 - Eigenvalues --- 0.00332 0.00371 0.00468 0.00533 0.00582 - Eigenvalues --- 0.00625 0.00659 0.00697 0.00764 0.00839 - Eigenvalues --- 0.00900 0.01017 0.01130 0.01216 0.01269 - Eigenvalues --- 0.01426 0.01492 0.01748 0.01918 0.02125 - Eigenvalues --- 0.02354 0.02590 0.02667 0.02862 0.03368 - Eigenvalues --- 0.03676 0.03702 0.04112 0.04330 0.04607 - Eigenvalues --- 0.04905 0.04983 0.05041 0.05392 0.05657 - Eigenvalues --- 0.06022 0.06191 0.06590 0.06711 0.07057 - Eigenvalues --- 0.07799 0.07927 0.08587 0.09145 0.09281 - Eigenvalues --- 0.09485 0.09963 0.10763 0.11651 0.12320 - Eigenvalues --- 0.12946 0.12980 0.13760 0.13989 0.14143 - Eigenvalues --- 0.14909 0.15140 0.15592 0.15969 0.16028 - Eigenvalues --- 0.16089 0.16131 0.16379 0.17128 0.17841 - Eigenvalues --- 0.18375 0.19748 0.20907 0.23646 0.30348 - Eigenvalues --- 0.37240 0.39472 0.41160 0.41960 0.44290 - Eigenvalues --- 0.46099 0.47651 0.48567 0.50385 0.50661 - Eigenvalues --- 0.51500 0.52636 0.53113 0.53274 0.53362 - Eigenvalues --- 0.53382 0.53430 0.53696 0.54069 0.55180 - Eigenvalues --- 0.55510 0.59088 0.61050 0.61185 0.69321 - Eigenvalues --- 0.70405 9.05082 - RFO step: Lambda=-1.00058779D-03 EMin= 1.53317557D-05 - Quartic linear search produced a step of 0.00301. - Iteration 1 RMS(Cart)= 0.00442693 RMS(Int)= 0.02301460 - Iteration 2 RMS(Cart)= 0.00009467 RMS(Int)= 0.02296000 - Iteration 3 RMS(Cart)= 0.00009315 RMS(Int)= 0.02290627 - Iteration 4 RMS(Cart)= 0.00009167 RMS(Int)= 0.02285340 - Iteration 5 RMS(Cart)= 0.00009023 RMS(Int)= 0.02280136 - Iteration 6 RMS(Cart)= 0.00008881 RMS(Int)= 0.02275014 - Iteration 7 RMS(Cart)= 0.00008743 RMS(Int)= 0.02269972 - Iteration 8 RMS(Cart)= 0.00008607 RMS(Int)= 0.02265008 - Iteration 9 RMS(Cart)= 0.00008475 RMS(Int)= 0.02260121 - Iteration 10 RMS(Cart)= 0.00008345 RMS(Int)= 0.02255309 - Iteration 11 RMS(Cart)= 0.00008218 RMS(Int)= 0.02250570 - Iteration 12 RMS(Cart)= 0.00008094 RMS(Int)= 0.02245903 - Iteration 13 RMS(Cart)= 0.00007973 RMS(Int)= 0.02241306 - Iteration 14 RMS(Cart)= 0.00007853 RMS(Int)= 0.02236778 - Iteration 15 RMS(Cart)= 0.00007737 RMS(Int)= 0.02232317 - Iteration 16 RMS(Cart)= 0.00007623 RMS(Int)= 0.02227922 - Iteration 17 RMS(Cart)= 0.00007511 RMS(Int)= 0.02223592 - Iteration 18 RMS(Cart)= 0.00007401 RMS(Int)= 0.02219325 - Iteration 19 RMS(Cart)= 0.00007294 RMS(Int)= 0.02215120 - Iteration 20 RMS(Cart)= 0.00007188 RMS(Int)= 0.02210976 - Iteration 21 RMS(Cart)= 0.00007085 RMS(Int)= 0.02206891 - Iteration 22 RMS(Cart)= 0.00006984 RMS(Int)= 0.02202865 - Iteration 23 RMS(Cart)= 0.00006885 RMS(Int)= 0.02198896 - Iteration 24 RMS(Cart)= 0.00006788 RMS(Int)= 0.02194984 - Iteration 25 RMS(Cart)= 0.00006692 RMS(Int)= 0.02191126 - Iteration 26 RMS(Cart)= 0.00006599 RMS(Int)= 0.02187323 - Iteration 27 RMS(Cart)= 0.00006507 RMS(Int)= 0.02183572 - Iteration 28 RMS(Cart)= 0.00006417 RMS(Int)= 0.02179873 - Iteration 29 RMS(Cart)= 0.00006329 RMS(Int)= 0.02176225 - Iteration 30 RMS(Cart)= 0.00006242 RMS(Int)= 0.02172628 - Iteration 31 RMS(Cart)= 0.00006157 RMS(Int)= 0.02169079 - Iteration 32 RMS(Cart)= 0.00006074 RMS(Int)= 0.02165579 - Iteration 33 RMS(Cart)= 0.00005992 RMS(Int)= 0.02162126 - Iteration 34 RMS(Cart)= 0.00005911 RMS(Int)= 0.02158719 - Iteration 35 RMS(Cart)= 0.00005832 RMS(Int)= 0.02155358 - Iteration 36 RMS(Cart)= 0.00005755 RMS(Int)= 0.02152041 - Iteration 37 RMS(Cart)= 0.00005679 RMS(Int)= 0.02148769 - Iteration 38 RMS(Cart)= 0.00005604 RMS(Int)= 0.02145540 - Iteration 39 RMS(Cart)= 0.00005530 RMS(Int)= 0.02142353 - Iteration 40 RMS(Cart)= 0.00005458 RMS(Int)= 0.02139207 - Iteration 41 RMS(Cart)= 0.00005387 RMS(Int)= 0.02136103 - Iteration 42 RMS(Cart)= 0.00005318 RMS(Int)= 0.02133039 - Iteration 43 RMS(Cart)= 0.00005249 RMS(Int)= 0.02130014 - Iteration 44 RMS(Cart)= 0.00005182 RMS(Int)= 0.02127028 - Iteration 45 RMS(Cart)= 0.00005116 RMS(Int)= 0.02124081 - Iteration 46 RMS(Cart)= 0.00005051 RMS(Int)= 0.02121171 - Iteration 47 RMS(Cart)= 0.00004987 RMS(Int)= 0.02118297 - Iteration 48 RMS(Cart)= 0.00004924 RMS(Int)= 0.02115460 - Iteration 49 RMS(Cart)= 0.00004863 RMS(Int)= 0.02112659 - Iteration 50 RMS(Cart)= 0.00004802 RMS(Int)= 0.02109892 - Iteration 51 RMS(Cart)= 0.00004742 RMS(Int)= 0.02107160 - Iteration 52 RMS(Cart)= 0.00004683 RMS(Int)= 0.02104462 - Iteration 53 RMS(Cart)= 0.00004626 RMS(Int)= 0.02101797 - Iteration 54 RMS(Cart)= 0.00004569 RMS(Int)= 0.02099165 - Iteration 55 RMS(Cart)= 0.00004513 RMS(Int)= 0.02096565 - Iteration 56 RMS(Cart)= 0.00004458 RMS(Int)= 0.02093997 - Iteration 57 RMS(Cart)= 0.00004404 RMS(Int)= 0.02091460 - Iteration 58 RMS(Cart)= 0.00004351 RMS(Int)= 0.02088954 - Iteration 59 RMS(Cart)= 0.00004298 RMS(Int)= 0.02086478 - Iteration 60 RMS(Cart)= 0.00004247 RMS(Int)= 0.02084032 - Iteration 61 RMS(Cart)= 0.00004196 RMS(Int)= 0.02081615 - Iteration 62 RMS(Cart)= 0.00004146 RMS(Int)= 0.02079227 - Iteration 63 RMS(Cart)= 0.00004097 RMS(Int)= 0.02076867 - Iteration 64 RMS(Cart)= 0.00004048 RMS(Int)= 0.02074535 - Iteration 65 RMS(Cart)= 0.00004001 RMS(Int)= 0.02072231 - Iteration 66 RMS(Cart)= 0.00003954 RMS(Int)= 0.02069953 - Iteration 67 RMS(Cart)= 0.00003908 RMS(Int)= 0.02067703 - Iteration 68 RMS(Cart)= 0.00003862 RMS(Int)= 0.02065478 - Iteration 69 RMS(Cart)= 0.00003817 RMS(Int)= 0.02063279 - Iteration 70 RMS(Cart)= 0.00003773 RMS(Int)= 0.02061106 - Iteration 71 RMS(Cart)= 0.00003730 RMS(Int)= 0.02058958 - Iteration 72 RMS(Cart)= 0.00003687 RMS(Int)= 0.02056835 - Iteration 73 RMS(Cart)= 0.00003645 RMS(Int)= 0.02054736 - Iteration 74 RMS(Cart)= 0.00003603 RMS(Int)= 0.02052661 - Iteration 75 RMS(Cart)= 0.00003562 RMS(Int)= 0.02050609 - Iteration 76 RMS(Cart)= 0.00003522 RMS(Int)= 0.02048581 - Iteration 77 RMS(Cart)= 0.00003482 RMS(Int)= 0.02046575 - Iteration 78 RMS(Cart)= 0.00003443 RMS(Int)= 0.02044593 - Iteration 79 RMS(Cart)= 0.00003404 RMS(Int)= 0.02042632 - Iteration 80 RMS(Cart)= 0.00003366 RMS(Int)= 0.02040694 - Iteration 81 RMS(Cart)= 0.00003329 RMS(Int)= 0.02038777 - Iteration 82 RMS(Cart)= 0.00003292 RMS(Int)= 0.02036881 - Iteration 83 RMS(Cart)= 0.00003255 RMS(Int)= 0.02035007 - Iteration 84 RMS(Cart)= 0.00003219 RMS(Int)= 0.02033153 - Iteration 85 RMS(Cart)= 0.00003184 RMS(Int)= 0.02031319 - Iteration 86 RMS(Cart)= 0.00003149 RMS(Int)= 0.02029506 - Iteration 87 RMS(Cart)= 0.00003115 RMS(Int)= 0.02027713 - Iteration 88 RMS(Cart)= 0.00003081 RMS(Int)= 0.02025939 - Iteration 89 RMS(Cart)= 0.00003047 RMS(Int)= 0.02024184 - Iteration 90 RMS(Cart)= 0.00003014 RMS(Int)= 0.02022449 - Iteration 91 RMS(Cart)= 0.00002981 RMS(Int)= 0.02020732 - Iteration 92 RMS(Cart)= 0.00002949 RMS(Int)= 0.02019034 - Iteration 93 RMS(Cart)= 0.00002918 RMS(Int)= 0.02017354 - Iteration 94 RMS(Cart)= 0.00002886 RMS(Int)= 0.02015692 - Iteration 95 RMS(Cart)= 0.00002856 RMS(Int)= 0.02014047 - Iteration 96 RMS(Cart)= 0.00002825 RMS(Int)= 0.02012421 - Iteration 97 RMS(Cart)= 0.00002795 RMS(Int)= 0.02010811 - Iteration 98 RMS(Cart)= 0.00002766 RMS(Int)= 0.02009219 - Iteration 99 RMS(Cart)= 0.00002737 RMS(Int)= 0.02007644 - Iteration100 RMS(Cart)= 0.00002708 RMS(Int)= 0.02006085 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 3.70D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.30D+00 SP=-7.12D-03. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.34D+00 SP=-3.41D-02. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.38D+00 SP=-5.00D-02. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.40D+00 SP=-6.16D-02. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.41D+00 SP=-7.10D-02. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 5.42D+00 SP=-7.93D-02. - ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01240016 RMS(Int)= 0.00105253 - Iteration 2 RMS(Cart)= 0.00089639 RMS(Int)= 0.00005010 - Iteration 3 RMS(Cart)= 0.00002423 RMS(Int)= 0.00002597 - Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002596 - ITry= 8 IFail=0 DXMaxC= 5.14D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85286 -0.00228 0.00000 -0.00032 -0.00010 1.85275 - R2 1.83758 -0.00097 -0.00001 -0.00428 -0.00130 1.83628 - R3 3.91268 -0.00077 0.00000 0.00102 0.00031 3.91299 - R4 3.68183 -0.00136 0.00000 -0.03801 -0.01141 3.67042 - R5 4.48673 -0.00054 0.00001 0.00040 0.00012 4.48684 - R6 5.15699 -0.00094 0.00000 -0.02873 -0.00862 5.14837 - R7 1.86573 -0.00039 0.00001 -0.00272 -0.00080 1.86493 - R8 1.85878 -0.00091 -0.00000 -0.00169 -0.00051 1.85827 - R9 3.35298 0.00110 0.00000 0.02622 0.00787 3.36085 - R10 4.17878 0.00040 0.00001 0.05365 0.01610 4.19488 - R11 3.84819 0.00177 0.00001 0.07892 0.02371 3.87190 - R12 5.19081 0.00105 0.00000 0.03566 0.01066 5.20147 - R13 1.83508 -0.00087 -0.00001 -0.00242 -0.00073 1.83435 - R14 1.86373 0.00052 0.00000 0.00211 0.00065 1.86438 - R15 7.59493 -0.00020 -0.00000 0.04772 0.01433 7.60926 - R16 6.26062 0.00017 -0.00000 0.03607 0.01082 6.27144 - R17 1.83645 -0.00025 -0.00000 -0.00054 -0.00016 1.83629 - R18 1.83762 -0.00044 -0.00001 -0.00247 -0.00075 1.83687 - R19 3.90185 -0.00036 0.00000 -0.00637 -0.00191 3.89994 - R20 3.74059 -0.00002 0.00000 -0.00030 -0.00010 3.74049 - R21 4.84649 -0.00025 0.00000 -0.01040 -0.00311 4.84337 - R22 1.85120 -0.00072 -0.00000 0.00012 0.00003 1.85123 - R23 1.83400 -0.00055 -0.00000 -0.00065 -0.00020 1.83380 - R24 4.58586 -0.00042 -0.00000 -0.01055 -0.00311 4.58275 - R25 1.85019 -0.00031 -0.00000 -0.00023 -0.00007 1.85012 - R26 1.86563 0.00005 -0.00000 -0.00228 -0.00072 1.86490 - R27 4.07162 -0.00050 -0.00000 -0.02173 -0.00652 4.06510 - R28 1.83718 -0.00044 -0.00000 0.00007 0.00003 1.83721 - R29 1.83762 -0.00040 -0.00000 0.00052 0.00018 1.83780 - R30 3.56352 -0.00027 -0.00000 -0.00130 -0.00036 3.56315 - R31 4.80603 -0.00054 -0.00000 -0.04040 -0.01215 4.79388 - R32 1.87144 0.00045 -0.00000 -0.00028 -0.00009 1.87136 - R33 1.83541 -0.00107 -0.00001 -0.00198 -0.00060 1.83481 - R34 1.86012 -0.00067 -0.00001 -0.00136 -0.00042 1.85970 - R35 1.83346 -0.00078 -0.00001 -0.00263 -0.00080 1.83266 - R36 6.82163 0.00037 0.00000 0.03319 0.00995 6.83158 - R37 5.85041 0.00078 0.00000 0.05888 0.01767 5.86808 - R38 1.84988 -0.00135 0.00000 -0.00104 -0.00031 1.84957 - R39 1.85621 -0.00037 -0.00000 -0.00046 -0.00014 1.85608 - R40 1.85164 0.00064 -0.00000 0.00051 0.00015 1.85179 - R41 1.83415 -0.00061 -0.00001 -0.00282 -0.00086 1.83330 - R42 1.85150 -0.00054 0.00000 0.00119 0.00036 1.85186 - R43 1.83275 0.00012 0.00001 0.00189 0.00057 1.83332 - A1 1.82888 0.00071 0.00000 0.01636 0.00491 1.83378 - A2 2.09667 -0.00080 0.00000 -0.02373 -0.00713 2.08954 - A3 1.80871 -0.00002 0.00001 0.00654 0.00199 1.81071 - A4 3.07927 -0.00066 0.00000 0.02912 0.00874 3.08802 - A5 2.79210 -0.00047 0.00001 -0.00316 -0.00094 2.79116 - A6 2.34759 -0.00079 0.00000 -0.01528 -0.00459 2.34300 - A7 1.37877 0.00074 -0.00001 0.01348 0.00402 1.38278 - A8 3.13273 0.00245 -0.00003 0.02827 0.00844 3.14117 - A9 1.75421 0.00164 -0.00001 0.01398 0.00419 1.75840 - A10 1.73155 0.00003 0.00001 0.01068 0.00322 1.73477 - A11 2.22298 0.00125 -0.00000 -0.00709 -0.00212 2.22086 - A12 3.11909 0.00012 0.00000 0.02139 0.00639 3.12548 - A13 2.37939 0.00025 0.00000 0.00936 0.00288 2.38228 - A14 0.76329 -0.00025 -0.00000 -0.01182 -0.00350 0.75980 - A15 1.84140 0.00051 0.00000 0.01147 0.00341 1.84482 - A16 1.45813 0.00012 -0.00000 0.00637 0.00189 1.46003 - A17 2.97619 -0.00066 -0.00000 -0.02140 -0.00642 2.96976 - A18 1.54981 -0.00003 0.00000 -0.01006 -0.00299 1.54681 - A19 1.00183 0.00046 0.00001 -0.00203 -0.00055 1.00127 - A20 1.83576 0.00006 0.00000 0.00160 0.00048 1.83624 - A21 2.07755 -0.00007 -0.00000 -0.00775 -0.00232 2.07522 - A22 2.05496 0.00015 -0.00000 0.00737 0.00221 2.05717 - A23 2.06039 -0.00007 0.00000 0.00963 0.00289 2.06328 - A24 1.38897 -0.00016 -0.00000 -0.00557 -0.00169 1.38728 - A25 1.84464 0.00006 -0.00000 -0.00011 -0.00003 1.84461 - A26 1.23768 -0.00015 0.00000 -0.02155 -0.00669 1.23099 - A27 1.85823 0.00001 -0.00000 -0.00575 -0.00180 1.85643 - A28 2.94449 -0.00051 -0.00000 -0.03507 -0.01059 2.93390 - A29 1.97385 0.00009 -0.00000 0.01140 0.00338 1.97724 - A30 2.49165 -0.00008 0.00000 0.00420 0.00122 2.49288 - A31 1.77591 0.00003 0.00000 -0.00250 -0.00077 1.77515 - A32 2.51867 0.00022 0.00000 0.00314 0.00096 2.51963 - A33 0.82392 0.00010 -0.00000 -0.00596 -0.00176 0.82216 - A34 2.29399 -0.00021 -0.00000 0.00254 0.00074 2.29473 - A35 2.20931 -0.00019 -0.00000 0.00200 0.00059 2.20990 - A36 1.31308 -0.00005 -0.00000 0.02644 0.00793 1.32101 - A37 1.93516 -0.00002 -0.00000 0.01391 0.00418 1.93934 - A38 1.93937 0.00012 -0.00000 0.01979 0.00590 1.94527 - A39 1.58423 -0.00013 0.00001 0.00658 0.00195 1.58618 - A40 0.82298 -0.00009 -0.00000 -0.01934 -0.00579 0.81718 - A41 1.59190 0.00040 -0.00000 0.02214 0.00660 1.59850 - A42 2.55456 -0.00043 -0.00000 0.01244 0.00369 2.55825 - A43 1.84056 0.00012 -0.00000 -0.00530 -0.00160 1.83897 - A44 2.01324 -0.00014 -0.00000 0.00817 0.00246 2.01569 - A45 2.30112 0.00009 0.00000 0.01962 0.00587 2.30699 - A46 1.84099 0.00058 0.00000 0.00249 0.00075 1.84174 - A47 2.06714 -0.00045 -0.00000 -0.00763 -0.00228 2.06486 - A48 1.83479 -0.00008 0.00000 0.00163 0.00049 1.83528 - A49 2.09025 0.00022 -0.00000 0.01193 0.00357 2.09382 - A50 1.85273 0.00043 -0.00000 0.01127 0.00338 1.85611 - A51 2.35129 -0.00017 0.00000 -0.01418 -0.00425 2.34704 - A52 2.56360 -0.00036 0.00000 -0.01405 -0.00421 2.55938 - A53 2.65029 0.00066 0.00001 0.01573 0.00473 2.65502 - A54 1.82069 0.00054 0.00001 -0.00644 -0.00192 1.81877 - A55 1.65840 -0.00168 -0.00001 0.00992 0.00296 1.66136 - A56 2.62937 0.00137 0.00001 0.00629 0.00190 2.63127 - A57 1.84147 0.00016 0.00000 0.00031 0.00010 1.84156 - A58 3.11849 -0.00022 -0.00000 0.00102 0.00034 3.11883 - A59 2.81205 0.00003 0.00000 -0.01025 -0.00308 2.80897 - A60 1.85844 0.00003 0.00000 0.00135 0.00041 1.85885 - A61 1.53104 0.00009 0.00000 0.00386 0.00117 1.53221 - A62 2.55572 -0.00014 -0.00000 -0.00004 -0.00001 2.55571 - A63 1.68099 0.00001 0.00000 0.00724 0.00218 1.68317 - A64 2.54749 -0.00018 -0.00000 -0.00502 -0.00151 2.54598 - A65 1.03852 -0.00021 -0.00000 -0.00075 -0.00022 1.03831 - A66 3.48577 0.00167 -0.00000 0.02466 0.00740 3.49317 - A67 3.19920 0.00071 -0.00000 0.00314 0.00094 3.20015 - A68 1.95066 -0.00032 -0.00002 -0.01281 -0.00384 1.94681 - A69 3.07724 -0.00056 -0.00000 0.00208 0.00063 3.07787 - D1 -3.04453 0.00015 -0.00001 0.01765 0.00528 -3.03925 - D2 -1.02366 0.00022 0.00001 0.02510 0.00752 -1.01614 - D3 0.96667 -0.00023 0.00000 -0.01130 -0.00339 0.96327 - D4 2.07869 -0.00104 0.00001 -0.02277 -0.00684 2.07184 - D5 -1.24541 0.00034 -0.00001 0.00445 0.00132 -1.24409 - D6 -0.13339 -0.00047 -0.00000 -0.00702 -0.00213 -0.13552 - D7 0.91118 -0.00074 0.00001 -0.01579 -0.00472 0.90646 - D8 -2.15277 -0.00063 -0.00000 -0.01874 -0.00561 -2.15838 - D9 2.94248 -0.00028 0.00003 -0.00302 -0.00089 2.94159 - D10 -0.12147 -0.00017 0.00001 -0.00597 -0.00178 -0.12326 - D11 2.51434 -0.00016 0.00000 -0.00406 -0.00121 2.51313 - D12 1.96565 0.00002 0.00001 0.01102 0.00330 1.96895 - D13 -2.27653 0.00023 0.00000 0.02552 0.00768 -2.26886 - D14 -0.08697 0.00023 0.00001 -0.00376 -0.00116 -0.08812 - D15 -0.47011 -0.00001 0.00001 -0.00032 -0.00010 -0.47021 - D16 -0.23134 -0.00007 -0.00002 -0.01003 -0.00303 -0.23437 - D17 0.42407 -0.00054 -0.00001 -0.00411 -0.00125 0.42281 - D18 3.04270 0.00067 0.00000 0.02600 0.00777 3.05047 - D19 -0.09676 0.00008 0.00001 0.01912 0.00574 -0.09102 - D20 -1.64180 -0.00001 0.00002 0.05509 0.01653 -1.62527 - D21 -0.03414 -0.00005 0.00002 0.00296 0.00092 -0.03321 - D22 -1.40343 0.00004 -0.00001 0.04666 0.01398 -1.38945 - D23 0.20423 0.00000 -0.00001 -0.00546 -0.00163 0.20261 - D24 2.92910 0.00036 0.00000 0.05947 0.01782 2.94692 - D25 -1.74642 0.00032 0.00001 0.00734 0.00221 -1.74421 - D26 -1.50460 0.00061 -0.00002 -0.01629 -0.00492 -1.50951 - D27 1.02402 0.00004 0.00000 -0.02334 -0.00700 1.01702 - D28 3.06420 0.00081 -0.00001 -0.00030 -0.00014 3.06406 - D29 -1.54468 0.00029 0.00000 -0.04481 -0.01350 -1.55818 - D30 1.39551 -0.00023 0.00000 -0.07639 -0.02289 1.37262 - D31 3.10733 0.00044 0.00000 0.02910 0.00867 3.11600 - D32 -0.23567 -0.00008 0.00000 -0.00248 -0.00073 -0.23640 - D33 1.55947 -0.00015 -0.00001 -0.05306 -0.01594 1.54354 - D34 -1.96689 0.00007 -0.00000 0.00562 0.00170 -1.96519 - D35 -1.61464 0.00002 -0.00000 -0.02261 -0.00680 -1.62144 - D36 1.14218 0.00024 0.00000 0.03608 0.01084 1.15301 - D37 3.04641 0.00025 0.00000 0.01641 0.00502 3.05143 - D38 -0.14528 0.00006 0.00000 0.00140 0.00042 -0.14486 - D39 2.01192 -0.00034 0.00001 -0.01329 -0.00400 2.00792 - D40 -0.82264 -0.00035 0.00001 0.04120 0.01236 -0.81028 - D41 -1.67661 -0.00020 -0.00000 0.00194 0.00059 -1.67603 - D42 0.73792 -0.00003 -0.00000 0.01264 0.00378 0.74170 - D43 2.65988 -0.00022 -0.00000 -0.01035 -0.00314 2.65674 - D44 -0.48603 -0.00017 0.00001 0.04975 0.01495 -0.47109 - D45 1.16752 -0.00015 -0.00000 -0.04955 -0.01485 1.15267 - D46 -2.70114 0.00003 0.00000 -0.03885 -0.01165 -2.71279 - D47 -0.77917 -0.00017 -0.00000 -0.06183 -0.01857 -0.79774 - D48 2.35810 -0.00012 0.00001 -0.00174 -0.00049 2.35761 - D49 0.92447 -0.00010 -0.00000 0.01986 0.00596 0.93042 - D50 2.01439 0.00011 -0.00000 0.02017 0.00605 2.02044 - D51 -2.00976 0.00003 -0.00000 0.02501 0.00751 -2.00225 - D52 -0.01116 0.00002 0.00000 0.01518 0.00456 -0.00660 - D53 -2.05890 0.00015 0.00000 0.01273 0.00382 -2.05508 - D54 -2.26662 0.00002 0.00000 -0.01089 -0.00326 -2.26989 - D55 -0.00914 -0.00000 0.00000 0.00167 0.00050 -0.00864 - D56 -0.21686 -0.00013 -0.00000 -0.02195 -0.00659 -0.22345 - D57 -1.98911 0.00007 0.00000 0.01162 0.00351 -1.98560 - D58 2.92548 0.00009 0.00000 0.10534 0.03158 2.95706 - D59 0.65861 0.00011 0.00000 0.00897 0.00266 0.66128 - D60 2.49881 0.00004 -0.00000 0.00624 0.00186 2.50067 - D61 1.96552 -0.00009 0.00000 -0.09602 -0.02880 1.93672 - D62 -2.47747 -0.00016 -0.00000 -0.09875 -0.02960 -2.50707 - D63 2.94483 0.00007 0.00000 0.00902 0.00272 2.94755 - D64 0.03738 -0.00003 -0.00000 -0.02698 -0.00809 0.02928 - D65 -0.80239 -0.00031 -0.00000 -0.03358 -0.01010 -0.81249 - D66 -2.82430 -0.00018 -0.00000 -0.03360 -0.01009 -2.83439 - D67 1.97879 -0.00009 0.00000 0.02306 0.00690 1.98568 - D68 -0.04312 0.00004 0.00000 0.02305 0.00691 -0.03622 - D69 -1.03847 0.00002 0.00000 -0.01057 -0.00318 -1.04165 - D70 -0.72570 -0.00002 -0.00000 -0.01049 -0.00316 -0.72887 - D71 1.97040 -0.00010 -0.00000 -0.02560 -0.00769 1.96270 - D72 0.03929 -0.00002 -0.00000 -0.01667 -0.00499 0.03430 - D73 0.35206 -0.00007 -0.00000 -0.01659 -0.00497 0.34709 - D74 3.04816 -0.00015 -0.00000 -0.03169 -0.00950 3.03866 - D75 0.49242 -0.00009 -0.00000 -0.00661 -0.00200 0.49042 - D76 -0.26616 0.00012 0.00000 -0.00685 -0.00206 -0.26821 - D77 -1.60837 -0.00029 -0.00000 -0.03473 -0.01041 -1.61878 - D78 2.26111 -0.00033 0.00000 0.01308 0.00390 2.26501 - D79 -0.45625 -0.00001 -0.00000 -0.01511 -0.00452 -0.46078 - D80 -1.57145 -0.00000 -0.00001 -0.06851 -0.02057 -1.59202 - D81 -2.43936 0.00012 -0.00001 -0.03606 -0.01082 -2.45018 - D82 1.69343 -0.00132 0.00000 -0.04391 -0.01317 1.68026 - D83 0.27661 -0.00026 -0.00000 -0.02237 -0.00672 0.26989 - D84 -3.01158 -0.00057 -0.00000 -0.02849 -0.00855 -3.02013 - D85 -0.25932 0.00021 0.00000 0.00090 0.00028 -0.25904 - D86 2.53783 0.00021 0.00001 -0.00207 -0.00061 2.53723 - D87 0.19820 -0.00068 0.00000 -0.01541 -0.00461 0.19359 - D88 -3.07934 0.00005 -0.00001 -0.05231 -0.01570 -3.09504 - D89 -1.58192 -0.00055 -0.00001 -0.04427 -0.01330 -1.59522 - D90 2.44149 0.00002 0.00000 -0.01824 -0.00547 2.43602 - D91 3.07123 -0.00028 -0.00000 -0.01817 -0.00546 3.06576 - D92 2.19999 -0.00016 -0.00000 -0.04599 -0.01380 2.18620 - Item Value Threshold Converged? - Maximum Force 0.002448 0.000450 NO - RMS Force 0.000546 0.000300 NO - Maximum Displacement 0.051449 0.001800 NO - RMS Displacement 0.013310 0.001200 NO - Predicted change in Energy=-2.610475D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:15:05 2024, MaxMem= 13421772800 cpu: 17.3 elap: 1.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.532018 3.657379 -1.021250 - 2 1 0 -0.595198 3.750278 -1.295097 - 3 1 0 -1.755567 2.728168 -1.196818 - 4 8 0 -1.640001 0.357357 -1.138776 - 5 1 0 -0.693983 0.591987 -0.984085 - 6 1 0 -1.591758 -0.624514 -1.114575 - 7 8 0 1.111190 0.171567 -0.662017 - 8 1 0 1.420207 0.522444 0.188655 - 9 1 0 0.975482 -0.795070 -0.518651 - 10 8 0 0.889127 -4.098427 1.984181 - 11 1 0 1.446148 -3.774481 2.711529 - 12 1 0 0.236413 -4.683692 2.404030 - 13 8 0 -2.361140 -2.394506 -1.422680 - 14 1 0 -1.480021 -2.670295 -1.095199 - 15 1 0 -2.995378 -2.690717 -0.750598 - 16 8 0 0.271516 -2.514391 -0.384632 - 17 1 0 0.225561 -2.757560 0.562615 - 18 1 0 0.855000 -3.223809 -0.745428 - 19 8 0 1.259199 4.031264 -1.799872 - 20 1 0 1.854055 3.469099 -1.275172 - 21 1 0 1.417732 3.780273 -2.725978 - 22 8 0 -3.011633 0.839791 1.215253 - 23 1 0 -2.558644 0.639855 0.357651 - 24 1 0 -3.962365 0.786116 1.025650 - 25 8 0 -0.652582 6.678238 1.257864 - 26 1 0 -0.056338 6.770029 0.480338 - 27 1 0 -0.671676 7.556921 1.667826 - 28 8 0 -2.461859 3.594348 1.791919 - 29 1 0 -2.051831 3.921556 0.965623 - 30 1 0 -2.621213 2.640423 1.620644 - 31 8 0 1.090818 6.773055 -0.984917 - 32 1 0 1.162848 5.835598 -1.261029 - 33 1 0 1.997331 7.055180 -0.785394 - 34 8 0 1.852971 -4.783353 -0.606689 - 35 1 0 1.792557 -4.805485 0.371159 - 36 1 0 2.797588 -4.816644 -0.825281 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980435 0.000000 - 3 H 0.971716 1.549459 0.000000 - 4 O 3.303880 3.553584 2.374336 0.000000 - 5 H 3.178099 3.175104 2.394888 0.986879 0.000000 - 6 H 4.283327 4.490493 3.357689 0.983353 1.517532 - 7 O 4.389361 4.014937 3.878211 2.798369 1.881258 - 8 H 4.472954 4.084395 4.107346 3.339790 2.418667 - 9 H 5.134634 4.871354 4.509074 2.924619 2.219835 - 10 O 8.662972 8.634758 7.982203 6.000280 5.772072 - 11 H 8.833780 8.765965 8.234720 6.435934 6.107681 - 12 H 9.188763 9.246997 8.477604 6.440852 6.338592 - 13 O 6.121594 6.394779 5.163286 2.858915 3.448321 - 14 H 6.328320 6.484337 5.406446 3.032189 3.357482 - 15 H 6.520199 6.895197 5.576787 3.358345 4.015853 - 16 O 6.461329 6.389540 5.679185 3.531228 3.307736 - 17 H 6.837335 6.817381 6.092100 4.009708 3.802276 - 18 H 7.288669 7.144445 6.514971 4.382294 4.125119 - 19 O 2.921803 1.942302 3.339243 4.726520 4.038447 - 20 H 3.400796 2.465420 3.685715 4.680809 3.854219 - 21 H 3.409138 2.469860 3.676286 4.856469 4.202225 - 22 O 3.889731 4.540038 3.310854 2.766870 3.204683 - 23 H 3.472864 4.032546 2.724401 1.778484 2.297718 - 24 H 4.282586 5.050736 3.685226 3.203428 3.841750 - 25 O 3.885017 3.885081 4.779655 6.831721 6.486178 - 26 H 3.757790 3.544211 4.694345 6.800873 6.381170 - 27 H 4.814327 4.824448 5.718205 7.787708 7.452747 - 28 O 2.963527 3.610872 3.190872 4.443257 4.454857 - 29 H 2.070666 2.694804 2.487589 4.159520 4.090372 - 30 H 3.033175 3.719954 2.948751 3.713430 3.833395 - 31 O 4.072840 3.475060 4.950548 6.974398 6.433593 - 32 H 3.473389 2.727718 4.263495 6.154838 5.569558 - 33 H 4.904792 4.231239 5.742521 7.629935 7.003965 - 34 O 9.103624 8.904509 8.354205 6.237857 5.960174 - 35 H 9.198460 9.037636 8.473705 6.381011 6.095266 - 36 H 9.518034 9.226260 8.820060 6.823545 6.439688 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.853854 0.000000 - 8 H 3.476471 0.970695 0.000000 - 9 H 2.641011 0.986588 1.560098 0.000000 - 10 O 5.274955 5.028372 4.985821 4.145334 0.000000 - 11 H 5.812937 5.202337 4.982885 4.419557 0.971724 - 12 H 5.674479 5.808564 5.780407 4.920332 0.972031 - 13 O 1.954418 4.384110 5.040197 3.809005 5.007423 - 14 H 2.048922 3.870169 4.500354 3.142989 4.139446 - 15 H 2.524246 5.006437 5.541118 4.406246 4.954800 - 16 O 2.752498 2.827785 3.297047 1.862685 2.915800 - 17 H 3.265807 3.296035 3.510762 2.362813 2.063758 - 18 H 3.588764 3.406049 3.902100 2.442278 2.866511 - 19 O 5.502168 4.026646 4.036332 5.001551 8.974847 - 20 H 5.353232 3.435335 3.318703 4.418976 8.295898 - 21 H 5.572773 4.168532 4.371331 5.099180 9.194506 - 22 O 3.096504 4.579120 4.560243 4.645028 6.339809 - 23 H 2.168168 3.837539 3.984169 3.913690 6.081451 - 24 H 3.491450 5.382086 5.453637 5.409931 6.950864 - 25 O 7.735678 7.009537 6.582815 7.852193 10.910587 - 26 H 7.718842 6.797632 6.426319 7.700217 11.012664 - 27 H 8.690466 7.946713 7.486507 8.789173 11.763644 - 28 O 5.196497 5.523034 5.203602 6.034984 8.393143 - 29 H 5.020522 5.168784 4.920638 5.797779 8.602721 - 30 H 4.381896 5.023606 4.782206 5.414370 7.607019 - 31 O 7.870010 6.609412 6.368352 7.583351 11.271439 - 32 H 7.024411 5.695852 5.513385 6.674727 10.454241 - 33 H 8.483374 6.941513 6.630120 7.920969 11.545632 - 34 O 5.424024 5.010442 5.382503 4.084622 2.847934 - 35 H 5.580458 5.128621 5.344042 4.188413 1.979383 - 36 H 6.076512 5.268097 5.606346 4.425738 3.471475 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544240 0.000000 - 13 O 5.787181 5.160559 0.000000 - 14 H 4.926751 4.386858 0.979629 0.000000 - 15 H 5.734808 4.936406 0.970408 1.554179 0.000000 - 16 O 3.543134 3.533233 2.832454 1.896601 3.292054 - 17 H 2.672414 2.664754 3.280888 2.380121 3.479000 - 18 H 3.550105 3.526045 3.389687 2.425087 3.887110 - 19 O 9.017613 9.729816 7.385096 7.273980 8.024177 - 20 H 8.278263 9.089625 7.222984 6.988606 7.857194 - 21 H 9.308147 9.967507 7.355702 7.257151 8.077832 - 22 O 6.588032 6.517044 4.224039 4.472664 4.040955 - 23 H 6.408235 6.351391 3.523626 3.772439 3.537183 - 24 H 7.272774 7.031960 4.321411 4.754662 4.022249 - 25 O 10.759979 11.454146 9.613490 9.675569 9.864073 - 26 H 10.882204 11.617831 9.639621 9.676203 9.982929 - 27 H 11.574765 12.296310 10.556346 10.624674 10.782507 - 28 O 8.391534 8.728190 6.797806 6.967439 6.800814 - 29 H 8.632093 9.019721 6.759608 6.930112 6.896219 - 30 H 7.673620 7.900783 5.888970 6.073042 5.846694 - 31 O 11.182151 11.977981 9.805704 9.787658 10.310911 - 32 H 10.402649 11.177943 8.954286 8.908562 9.499969 - 33 H 11.393588 12.291232 10.425881 10.333094 10.950382 - 34 O 3.491976 3.418716 4.912348 3.976492 5.282643 - 35 H 2.580756 2.563003 5.126781 4.173609 5.353028 - 36 H 3.927024 4.123802 5.730281 4.793497 6.171191 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979040 0.000000 - 18 H 0.986864 1.524651 0.000000 - 19 O 6.769344 7.262085 7.342432 0.000000 - 20 H 6.252971 6.693335 6.787765 0.972210 0.000000 - 21 H 6.813113 7.414808 7.300439 0.972523 1.546624 - 22 O 4.958754 4.883267 5.942051 6.125070 6.065509 - 23 H 4.302333 4.397299 5.272348 5.543689 5.490232 - 24 H 5.550495 5.505521 6.513311 6.766039 6.806094 - 25 O 9.383826 9.502041 10.214525 4.473380 4.795630 - 26 H 9.330387 9.532113 10.109888 3.798793 4.198518 - 27 H 10.321508 10.412254 11.152519 5.308811 5.634789 - 28 O 7.037429 7.005722 7.995433 5.190195 5.296210 - 29 H 6.974420 7.068204 7.901494 4.315427 4.525684 - 30 H 6.241884 6.193687 7.216063 5.356487 5.394485 - 31 O 9.342819 9.694129 10.002513 2.865296 3.403366 - 32 H 8.443037 8.834396 9.079288 1.885539 2.465418 - 33 H 9.732202 10.062116 10.342347 3.273848 3.622208 - 34 O 2.774616 2.849486 1.856709 8.914803 8.279483 - 35 H 2.851999 2.585756 2.151157 9.115151 8.436998 - 36 H 3.446096 3.575110 2.513393 9.033379 8.351419 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.618082 0.000000 - 23 H 5.931489 0.990279 0.000000 - 24 H 7.210071 0.970938 1.561424 0.000000 - 25 O 5.343725 6.297174 6.395743 6.762078 0.000000 - 26 H 4.625147 6.666453 6.622357 7.166703 0.984113 - 27 H 6.159076 7.127416 7.288553 7.555450 0.969803 - 28 O 5.957951 2.867469 3.285654 3.274883 3.615118 - 29 H 5.068110 3.237408 3.375803 3.672156 3.105254 - 30 H 6.041974 1.886543 2.366714 2.364564 4.506781 - 31 O 3.477774 7.541517 7.262039 8.088293 2.842271 - 32 H 2.536809 6.965368 6.592827 7.549436 3.217243 - 33 H 3.850561 8.229422 7.951092 8.837366 3.367347 - 34 O 8.832695 7.655298 7.057158 8.215938 11.879496 - 35 H 9.134987 7.460689 6.970285 8.050683 11.774585 - 36 H 8.911994 8.360986 7.737050 8.972950 12.180948 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.551763 0.000000 - 28 O 4.194249 4.349958 0.000000 - 29 H 3.511594 3.951430 0.978751 0.000000 - 30 H 4.993248 5.289128 0.982193 1.547433 0.000000 - 31 O 1.860900 3.279921 5.516929 4.670321 6.135697 - 32 H 2.322054 3.860910 5.242345 4.353814 5.729947 - 33 H 2.429186 3.659731 6.205181 5.411227 6.827155 - 34 O 11.760430 12.799595 9.724039 9.669285 8.949400 - 35 H 11.722749 12.672130 9.522385 9.554786 8.745520 - 36 H 12.004188 13.090321 10.259450 10.152849 9.536970 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979924 0.000000 - 33 H 0.970139 1.552409 0.000000 - 34 O 11.587687 10.661451 11.840762 0.000000 - 35 H 11.678783 10.783934 11.918680 0.979962 0.000000 - 36 H 11.715787 10.785755 11.898833 0.970151 1.562588 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.83D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.770809 -0.559386 1.126606 - 2 1 0 2.797882 0.415596 1.026956 - 3 1 0 1.864405 -0.758814 1.414519 - 4 8 0 -0.509041 -0.823051 1.424414 - 5 1 0 -0.349139 0.008624 0.917780 - 6 1 0 -1.492035 -0.849363 1.428220 - 7 8 0 -0.910035 1.530836 -0.034794 - 8 1 0 -0.598927 1.519647 -0.954216 - 9 1 0 -1.866157 1.290659 -0.073537 - 10 8 0 -5.198564 0.063902 -2.212211 - 11 1 0 -4.930736 0.326640 -3.108584 - 12 1 0 -5.740565 -0.734108 -2.331624 - 13 8 0 -3.193198 -1.556852 2.080335 - 14 1 0 -3.540436 -0.882164 1.460741 - 15 1 0 -3.452986 -2.414176 1.707244 - 16 8 0 -3.529759 0.481024 0.142143 - 17 1 0 -3.785946 0.067896 -0.707688 - 18 1 0 -4.274415 1.111300 0.290945 - 19 8 0 2.947602 2.337662 0.790766 - 20 1 0 2.332815 2.655585 0.108011 - 21 1 0 2.702256 2.815847 1.601288 - 22 8 0 0.032431 -2.944191 -0.267667 - 23 1 0 -0.185424 -2.216160 0.367284 - 24 1 0 0.053929 -3.755731 0.264932 - 25 8 0 5.674990 -0.410635 -1.449623 - 26 1 0 5.735748 0.438226 -0.955434 - 27 1 0 6.545025 -0.526718 -1.862034 - 28 8 0 2.726855 -2.478520 -1.131154 - 29 1 0 3.037226 -1.768757 -0.532942 - 30 1 0 1.790901 -2.621745 -0.870042 - 31 8 0 5.679030 2.048967 -0.025248 - 32 1 0 4.743982 2.160097 0.246022 - 33 1 0 5.888444 2.830281 -0.560844 - 34 8 0 -5.906919 1.883984 -0.139469 - 35 1 0 -5.942202 1.459930 -1.022226 - 36 1 0 -6.007247 2.837503 -0.287554 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5421117 0.1465043 0.1338877 - Leave Link 202 at Mon Mar 18 18:15:06 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.0788012638 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3419 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.69D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 192 - GePol: Fraction of low-weight points (<1% of avg) = 5.62% - GePol: Cavity surface area = 421.543 Ang**2 - GePol: Cavity volume = 370.449 Ang**3 - Leave Link 301 at Mon Mar 18 18:15:06 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.49D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:15:06 2024, MaxMem= 13421772800 cpu: 9.9 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:15:06 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 -0.000701 0.000151 -0.000745 Ang= -0.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440578820480 - Leave Link 401 at Mon Mar 18 18:15:07 2024, MaxMem= 13421772800 cpu: 24.0 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35068683. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3031. - Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2951 392. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1839. - Iteration 1 A^-1*A deviation from orthogonality is 6.22D-15 for 2596 2529. - E= -917.244344790111 - DIIS: error= 6.27D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244344790111 IErMin= 1 ErrMin= 6.27D-04 - ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - RMSDP=6.96D-05 MaxDP=3.43D-03 OVMax= 4.55D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.96D-05 CP: 1.00D+00 - E= -917.244581220152 Delta-E= -0.000236430041 Rises=F Damp=F - DIIS: error= 6.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244581220152 IErMin= 2 ErrMin= 6.14D-05 - ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.52D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.465D-01 0.105D+01 - Coeff: -0.465D-01 0.105D+01 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.23D-05 MaxDP=4.92D-04 DE=-2.36D-04 OVMax= 6.17D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.12D-05 CP: 1.00D+00 1.07D+00 - E= -917.244581890445 Delta-E= -0.000000670293 Rises=F Damp=F - DIIS: error= 7.30D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.244581890445 IErMin= 2 ErrMin= 6.14D-05 - ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 2.41D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.415D-01 0.615D+00 0.426D+00 - Coeff: -0.415D-01 0.615D+00 0.426D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.53D-06 MaxDP=3.25D-04 DE=-6.70D-07 OVMax= 3.14D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.65D-06 CP: 1.00D+00 1.08D+00 7.68D-01 - E= -917.244584614118 Delta-E= -0.000002723672 Rises=F Damp=F - DIIS: error= 8.75D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244584614118 IErMin= 4 ErrMin= 8.75D-06 - ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 2.41D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D-01 0.124D+00 0.143D+00 0.744D+00 - Coeff: -0.116D-01 0.124D+00 0.143D+00 0.744D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=7.93D-07 MaxDP=2.49D-05 DE=-2.72D-06 OVMax= 2.99D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.78D-07 CP: 1.00D+00 1.08D+00 7.92D-01 9.46D-01 - E= -917.244584653767 Delta-E= -0.000000039649 Rises=F Damp=F - DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244584653767 IErMin= 5 ErrMin= 1.98D-06 - ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 5.19D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.611D-03-0.752D-03 0.115D-01 0.172D+00 0.818D+00 - Coeff: -0.611D-03-0.752D-03 0.115D-01 0.172D+00 0.818D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.19D-07 MaxDP=9.56D-06 DE=-3.96D-08 OVMax= 1.04D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.58D-07 CP: 1.00D+00 1.08D+00 8.01D-01 9.73D-01 9.33D-01 - E= -917.244584654286 Delta-E= -0.000000000519 Rises=F Damp=F - DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244584654286 IErMin= 5 ErrMin= 1.98D-06 - ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 1.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.567D-03-0.103D-01-0.448D-02 0.454D-01 0.515D+00 0.454D+00 - Coeff: 0.567D-03-0.103D-01-0.448D-02 0.454D-01 0.515D+00 0.454D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=8.68D-08 MaxDP=4.55D-06 DE=-5.19D-10 OVMax= 4.88D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.57D-08 CP: 1.00D+00 1.08D+00 8.03D-01 9.77D-01 9.53D-01 - CP: 5.24D-01 - E= -917.244584655359 Delta-E= -0.000000001073 Rises=F Damp=F - DIIS: error= 8.53D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244584655359 IErMin= 7 ErrMin= 8.53D-08 - ErrMax= 8.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 1.50D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.161D-03-0.262D-02-0.136D-02 0.790D-02 0.112D+00 0.116D+00 - Coeff-Com: 0.768D+00 - Coeff: 0.161D-03-0.262D-02-0.136D-02 0.790D-02 0.112D+00 0.116D+00 - Coeff: 0.768D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=9.62D-09 MaxDP=4.17D-07 DE=-1.07D-09 OVMax= 4.66D-07 - - Error on total polarization charges = 0.01813 - SCF Done: E(RB3LYP) = -917.244584655 A.U. after 7 cycles - NFock= 7 Conv=0.96D-08 -V/T= 2.0094 - KE= 9.086718698667D+02 PE=-3.816167941163D+03 EE= 1.164172685377D+03 - Leave Link 502 at Mon Mar 18 18:15:19 2024, MaxMem= 13421772800 cpu: 306.2 elap: 12.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:15:21 2024, MaxMem= 13421772800 cpu: 38.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:15:21 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:15:23 2024, MaxMem= 13421772800 cpu: 58.7 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.87861736D+00 4.31263641D+00-2.33357203D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002088955 -0.000354991 0.000237764 - 2 1 -0.000959100 0.000359928 0.000336307 - 3 1 -0.001236237 -0.000760541 -0.000917095 - 4 8 0.010637188 -0.000505079 0.004926592 - 5 1 -0.000918365 0.000112039 -0.000063770 - 6 1 -0.013185746 0.002472922 -0.006402779 - 7 8 0.000654864 0.000258568 0.001048173 - 8 1 0.000012609 -0.000486615 -0.000330053 - 9 1 -0.000364077 0.000148959 -0.000431476 - 10 8 0.000063997 -0.000006078 0.000015488 - 11 1 -0.000213697 0.000073242 -0.000118632 - 12 1 0.000160030 0.000169976 -0.000278476 - 13 8 0.000663874 0.000626914 0.000219271 - 14 1 0.002888969 -0.002630585 0.001747787 - 15 1 0.000239783 0.000234086 -0.000335638 - 16 8 -0.000079947 -0.000684782 0.000895817 - 17 1 0.000296592 -0.000174317 -0.000089589 - 18 1 0.000670778 0.000300592 -0.000416145 - 19 8 -0.000834380 -0.000996569 0.000776283 - 20 1 -0.000397977 0.000305108 -0.000286534 - 21 1 -0.000291899 0.001087166 0.000572485 - 22 8 -0.000815449 -0.000399715 0.000041922 - 23 1 0.000167343 0.001131742 -0.000022004 - 24 1 0.000662296 0.000263351 0.000238915 - 25 8 0.001159718 0.001124918 -0.000741720 - 26 1 -0.000124775 -0.000012672 0.000442846 - 27 1 -0.000427132 -0.000349905 -0.000132895 - 28 8 0.001723675 0.000249641 -0.000476402 - 29 1 -0.001303004 -0.001720546 0.000348821 - 30 1 -0.000944323 0.000346620 -0.000133807 - 31 8 -0.000868783 0.000381019 0.001001100 - 32 1 0.001466102 -0.000739950 -0.001880959 - 33 1 -0.000180431 -0.000065619 0.000165751 - 34 8 -0.000243705 -0.000127208 0.000548313 - 35 1 -0.000050080 0.000193882 -0.000622523 - 36 1 -0.000117665 0.000174500 0.000116859 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013185746 RMS 0.001974244 - Leave Link 716 at Mon Mar 18 18:15:23 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002097583 RMS 0.000442909 - Search for a local minimum. - Step number 53 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .44291D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 47 48 50 51 49 - 52 53 - DE= -2.59D-04 DEPred=-2.61D-04 R= 9.91D-01 - TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.2613D+00 3.2916D-01 - Trust test= 9.91D-01 RLast= 1.10D-01 DXMaxT set to 7.50D-01 - ITU= 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 1 - ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 - ITU= -1 0 1 1 1 0 0 1 0 0 0 1 0 - Eigenvalues --- 0.00000 0.00007 0.00054 0.00071 0.00176 - Eigenvalues --- 0.00332 0.00365 0.00458 0.00533 0.00581 - Eigenvalues --- 0.00626 0.00659 0.00709 0.00779 0.00825 - Eigenvalues --- 0.00890 0.01002 0.01120 0.01216 0.01255 - Eigenvalues --- 0.01427 0.01501 0.01719 0.01837 0.02163 - Eigenvalues --- 0.02338 0.02564 0.02679 0.02833 0.03436 - Eigenvalues --- 0.03688 0.03894 0.04116 0.04341 0.04625 - Eigenvalues --- 0.04930 0.04941 0.05178 0.05428 0.05703 - Eigenvalues --- 0.06029 0.06245 0.06670 0.06754 0.07232 - Eigenvalues --- 0.07776 0.07934 0.08576 0.09118 0.09398 - Eigenvalues --- 0.09572 0.09952 0.10678 0.11661 0.12266 - Eigenvalues --- 0.12953 0.13062 0.13550 0.13985 0.14235 - Eigenvalues --- 0.14930 0.15197 0.15639 0.15969 0.16047 - Eigenvalues --- 0.16117 0.16196 0.16493 0.17179 0.17858 - Eigenvalues --- 0.18418 0.19808 0.20796 0.23918 0.32271 - Eigenvalues --- 0.37729 0.39173 0.41503 0.41889 0.44387 - Eigenvalues --- 0.45959 0.48172 0.48522 0.50345 0.50941 - Eigenvalues --- 0.51695 0.52574 0.53102 0.53268 0.53367 - Eigenvalues --- 0.53395 0.53433 0.53826 0.54151 0.55113 - Eigenvalues --- 0.56916 0.58591 0.61210 0.62384 0.68785 - Eigenvalues --- 0.74504 9.10132 - Eigenvalue 1 is 1.72D-06 Eigenvector: - D20 D16 D21 D29 D22 - 1 0.58594 -0.57273 0.57018 -0.01949 0.01645 - D30 D58 D47 D24 D61 - 1 -0.01568 -0.01485 0.01357 0.01323 0.01308 - Eigenvalue 2 is 6.51D-05 Eigenvector: - D24 D22 D30 D29 D20 - 1 0.47414 0.46114 -0.44369 -0.44329 0.28927 - D16 D21 D58 D62 D44 - 1 0.17378 -0.16424 0.05317 -0.04203 0.04190 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 - RFO step: Lambda=-9.00794614D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -2.59D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3163693881D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 1.43D-03 Info= 0 Equed=N FErr= 7.36D-14 BErr= 1.48D-17 - Old DIIS coefficients: 5.86715 -4.86715 - DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 - Iteration 1 RMS(Cart)= 0.00454913 RMS(Int)= 0.37636246 - New curvilinear step failed, DQL= 6.97D+00 SP=-5.55D-02. - ITry= 1 IFail=1 DXMaxC= 1.48D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00429948 RMS(Int)= 0.37670297 - New curvilinear step failed, DQL= 6.96D+00 SP=-4.44D-02. - ITry= 2 IFail=1 DXMaxC= 1.42D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00405207 RMS(Int)= 0.37705551 - New curvilinear step failed, DQL= 6.94D+00 SP=-3.13D-02. - ITry= 3 IFail=1 DXMaxC= 1.35D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00381427 RMS(Int)= 0.37742027 - New curvilinear step failed, DQL= 6.93D+00 SP=-1.58D-02. - ITry= 4 IFail=1 DXMaxC= 1.28D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00359100 RMS(Int)= 0.37779738 - Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.37779648 - Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.37779558 - Iteration 4 RMS(Cart)= 0.00000665 RMS(Int)= 0.37779469 - Iteration 5 RMS(Cart)= 0.00000662 RMS(Int)= 0.37779380 - Iteration 6 RMS(Cart)= 0.00000660 RMS(Int)= 0.37779291 - Iteration 7 RMS(Cart)= 0.00000657 RMS(Int)= 0.37779203 - Iteration 8 RMS(Cart)= 0.00000654 RMS(Int)= 0.37779115 - Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.37779028 - Iteration 10 RMS(Cart)= 0.00000649 RMS(Int)= 0.37778941 - Iteration 11 RMS(Cart)= 0.00000646 RMS(Int)= 0.37778854 - Iteration 12 RMS(Cart)= 0.00000644 RMS(Int)= 0.37778768 - Iteration 13 RMS(Cart)= 0.00000641 RMS(Int)= 0.37778682 - Iteration 14 RMS(Cart)= 0.00000638 RMS(Int)= 0.37778596 - Iteration 15 RMS(Cart)= 0.00000636 RMS(Int)= 0.37778511 - Iteration 16 RMS(Cart)= 0.00000633 RMS(Int)= 0.37778426 - Iteration 17 RMS(Cart)= 0.00000631 RMS(Int)= 0.37778341 - Iteration 18 RMS(Cart)= 0.00000628 RMS(Int)= 0.37778257 - Iteration 19 RMS(Cart)= 0.00000626 RMS(Int)= 0.37778173 - Iteration 20 RMS(Cart)= 0.00000623 RMS(Int)= 0.37778089 - Iteration 21 RMS(Cart)= 0.00000620 RMS(Int)= 0.37778006 - Iteration 22 RMS(Cart)= 0.00000618 RMS(Int)= 0.37777923 - Iteration 23 RMS(Cart)= 0.00000615 RMS(Int)= 0.37777841 - Iteration 24 RMS(Cart)= 0.00000613 RMS(Int)= 0.37777758 - Iteration 25 RMS(Cart)= 0.00000610 RMS(Int)= 0.37777677 - Iteration 26 RMS(Cart)= 0.00000608 RMS(Int)= 0.37777595 - Iteration 27 RMS(Cart)= 0.00000605 RMS(Int)= 0.37777514 - Iteration 28 RMS(Cart)= 0.00000603 RMS(Int)= 0.37777433 - Iteration 29 RMS(Cart)= 0.00000601 RMS(Int)= 0.37777352 - Iteration 30 RMS(Cart)= 0.00000598 RMS(Int)= 0.37777272 - Iteration 31 RMS(Cart)= 0.00000596 RMS(Int)= 0.37777192 - Iteration 32 RMS(Cart)= 0.00000593 RMS(Int)= 0.37777112 - Iteration 33 RMS(Cart)= 0.00000591 RMS(Int)= 0.37777033 - Iteration 34 RMS(Cart)= 0.00000588 RMS(Int)= 0.37776954 - Iteration 35 RMS(Cart)= 0.00000586 RMS(Int)= 0.37776875 - Iteration 36 RMS(Cart)= 0.00000584 RMS(Int)= 0.37776797 - Iteration 37 RMS(Cart)= 0.00000581 RMS(Int)= 0.37776719 - Iteration 38 RMS(Cart)= 0.00000579 RMS(Int)= 0.37776641 - Iteration 39 RMS(Cart)= 0.00000577 RMS(Int)= 0.37776564 - Iteration 40 RMS(Cart)= 0.00000574 RMS(Int)= 0.37776487 - Iteration 41 RMS(Cart)= 0.00000572 RMS(Int)= 0.37776410 - Iteration 42 RMS(Cart)= 0.00000570 RMS(Int)= 0.37776334 - Iteration 43 RMS(Cart)= 0.00000567 RMS(Int)= 0.37776258 - Iteration 44 RMS(Cart)= 0.00000565 RMS(Int)= 0.37776182 - Iteration 45 RMS(Cart)= 0.00000563 RMS(Int)= 0.37776106 - Iteration 46 RMS(Cart)= 0.00000561 RMS(Int)= 0.37776031 - Iteration 47 RMS(Cart)= 0.00000558 RMS(Int)= 0.37775956 - Iteration 48 RMS(Cart)= 0.00000556 RMS(Int)= 0.37775881 - Iteration 49 RMS(Cart)= 0.00000554 RMS(Int)= 0.37775807 - Iteration 50 RMS(Cart)= 0.00000552 RMS(Int)= 0.37775733 - Iteration 51 RMS(Cart)= 0.00000549 RMS(Int)= 0.37775659 - Iteration 52 RMS(Cart)= 0.00000547 RMS(Int)= 0.37775586 - Iteration 53 RMS(Cart)= 0.00000545 RMS(Int)= 0.37775513 - Iteration 54 RMS(Cart)= 0.00000543 RMS(Int)= 0.37775440 - Iteration 55 RMS(Cart)= 0.00000541 RMS(Int)= 0.37775367 - Iteration 56 RMS(Cart)= 0.00000538 RMS(Int)= 0.37775295 - Iteration 57 RMS(Cart)= 0.00000536 RMS(Int)= 0.37775223 - Iteration 58 RMS(Cart)= 0.00000534 RMS(Int)= 0.37775151 - Iteration 59 RMS(Cart)= 0.00000532 RMS(Int)= 0.37775080 - Iteration 60 RMS(Cart)= 0.00000530 RMS(Int)= 0.37775009 - Iteration 61 RMS(Cart)= 0.00000528 RMS(Int)= 0.37774938 - Iteration 62 RMS(Cart)= 0.00000526 RMS(Int)= 0.37774867 - Iteration 63 RMS(Cart)= 0.00000523 RMS(Int)= 0.37774797 - Iteration 64 RMS(Cart)= 0.00000521 RMS(Int)= 0.37774727 - Iteration 65 RMS(Cart)= 0.00000519 RMS(Int)= 0.37774657 - Iteration 66 RMS(Cart)= 0.00000517 RMS(Int)= 0.37774588 - Iteration 67 RMS(Cart)= 0.00000515 RMS(Int)= 0.37774519 - Iteration 68 RMS(Cart)= 0.00000513 RMS(Int)= 0.37774450 - Iteration 69 RMS(Cart)= 0.00000511 RMS(Int)= 0.37774381 - Iteration 70 RMS(Cart)= 0.00000509 RMS(Int)= 0.37774313 - Iteration 71 RMS(Cart)= 0.00000507 RMS(Int)= 0.37774245 - Iteration 72 RMS(Cart)= 0.00000505 RMS(Int)= 0.37774177 - Iteration 73 RMS(Cart)= 0.00000503 RMS(Int)= 0.37774109 - Iteration 74 RMS(Cart)= 0.00000501 RMS(Int)= 0.37774042 - Iteration 75 RMS(Cart)= 0.00000499 RMS(Int)= 0.37773975 - Iteration 76 RMS(Cart)= 0.00000497 RMS(Int)= 0.37773908 - Iteration 77 RMS(Cart)= 0.00000495 RMS(Int)= 0.37773842 - Iteration 78 RMS(Cart)= 0.00000493 RMS(Int)= 0.37773776 - Iteration 79 RMS(Cart)= 0.00000491 RMS(Int)= 0.37773710 - Iteration 80 RMS(Cart)= 0.00000489 RMS(Int)= 0.37773644 - Iteration 81 RMS(Cart)= 0.00000487 RMS(Int)= 0.37773579 - Iteration 82 RMS(Cart)= 0.00000485 RMS(Int)= 0.37773514 - Iteration 83 RMS(Cart)= 0.00000483 RMS(Int)= 0.37773449 - Iteration 84 RMS(Cart)= 0.00000481 RMS(Int)= 0.37773384 - Iteration 85 RMS(Cart)= 0.00000479 RMS(Int)= 0.37773320 - Iteration 86 RMS(Cart)= 0.00000477 RMS(Int)= 0.37773256 - Iteration 87 RMS(Cart)= 0.00000475 RMS(Int)= 0.37773192 - Iteration 88 RMS(Cart)= 0.00000474 RMS(Int)= 0.37773128 - Iteration 89 RMS(Cart)= 0.00000472 RMS(Int)= 0.37773065 - Iteration 90 RMS(Cart)= 0.00000470 RMS(Int)= 0.37773002 - Iteration 91 RMS(Cart)= 0.00000468 RMS(Int)= 0.37772939 - Iteration 92 RMS(Cart)= 0.00000466 RMS(Int)= 0.37772876 - Iteration 93 RMS(Cart)= 0.00000464 RMS(Int)= 0.37772814 - Iteration 94 RMS(Cart)= 0.00000462 RMS(Int)= 0.37772752 - Iteration 95 RMS(Cart)= 0.00000461 RMS(Int)= 0.37772690 - Iteration 96 RMS(Cart)= 0.00000459 RMS(Int)= 0.37772628 - Iteration 97 RMS(Cart)= 0.00000457 RMS(Int)= 0.37772567 - Iteration 98 RMS(Cart)= 0.00000455 RMS(Int)= 0.37772506 - Iteration 99 RMS(Cart)= 0.00000453 RMS(Int)= 0.37772445 - Iteration100 RMS(Cart)= 0.00000451 RMS(Int)= 0.37772384 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 1.45D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00338213 RMS(Int)= 0.37818679 - Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.37817862 - Iteration 3 RMS(Cart)= 0.00005961 RMS(Int)= 0.37817049 - Iteration 4 RMS(Cart)= 0.00005931 RMS(Int)= 0.37816241 - Iteration 5 RMS(Cart)= 0.00005895 RMS(Int)= 0.37815437 - Iteration 6 RMS(Cart)= 0.00005878 RMS(Int)= 0.37814635 - Iteration 7 RMS(Cart)= 0.00005841 RMS(Int)= 0.37813838 - Iteration 8 RMS(Cart)= 0.00005818 RMS(Int)= 0.37813044 - Iteration 9 RMS(Cart)= 0.00005767 RMS(Int)= 0.37812256 - Iteration 10 RMS(Cart)= 0.00005753 RMS(Int)= 0.37811471 - Iteration 11 RMS(Cart)= 0.00005720 RMS(Int)= 0.37810690 - Iteration 12 RMS(Cart)= 0.00005693 RMS(Int)= 0.37809912 - Iteration 13 RMS(Cart)= 0.00005651 RMS(Int)= 0.37809140 - Iteration 14 RMS(Cart)= 0.00005639 RMS(Int)= 0.37808369 - Iteration 15 RMS(Cart)= 0.00005588 RMS(Int)= 0.37807605 - Iteration 16 RMS(Cart)= 0.00005574 RMS(Int)= 0.37806843 - Iteration 17 RMS(Cart)= 0.00005543 RMS(Int)= 0.37806085 - Iteration 18 RMS(Cart)= 0.00005516 RMS(Int)= 0.37805331 - Iteration 19 RMS(Cart)= 0.00005482 RMS(Int)= 0.37804581 - Iteration 20 RMS(Cart)= 0.00005462 RMS(Int)= 0.37803834 - Iteration 21 RMS(Cart)= 0.00005416 RMS(Int)= 0.37803092 - Iteration 22 RMS(Cart)= 0.00005403 RMS(Int)= 0.37802353 - Iteration 23 RMS(Cart)= 0.00005374 RMS(Int)= 0.37801617 - Iteration 24 RMS(Cart)= 0.00005347 RMS(Int)= 0.37800885 - Iteration 25 RMS(Cart)= 0.00005318 RMS(Int)= 0.37800156 - Iteration 26 RMS(Cart)= 0.00005294 RMS(Int)= 0.37799431 - Iteration 27 RMS(Cart)= 0.00005254 RMS(Int)= 0.37798711 - Iteration 28 RMS(Cart)= 0.00005242 RMS(Int)= 0.37797993 - Iteration 29 RMS(Cart)= 0.00005193 RMS(Int)= 0.37797281 - Iteration 30 RMS(Cart)= 0.00005188 RMS(Int)= 0.37796569 - Iteration 31 RMS(Cart)= 0.00005161 RMS(Int)= 0.37795862 - Iteration 32 RMS(Cart)= 0.00005135 RMS(Int)= 0.37795157 - Iteration 33 RMS(Cart)= 0.00005108 RMS(Int)= 0.37794456 - Iteration 34 RMS(Cart)= 0.00005084 RMS(Int)= 0.37793759 - Iteration 35 RMS(Cart)= 0.00005055 RMS(Int)= 0.37793065 - Iteration 36 RMS(Cart)= 0.00005037 RMS(Int)= 0.37792373 - Iteration 37 RMS(Cart)= 0.00004996 RMS(Int)= 0.37791688 - Iteration 38 RMS(Cart)= 0.00004985 RMS(Int)= 0.37791003 - Iteration 39 RMS(Cart)= 0.00004960 RMS(Int)= 0.37790322 - Iteration 40 RMS(Cart)= 0.00004936 RMS(Int)= 0.37789643 - Iteration 41 RMS(Cart)= 0.00004911 RMS(Int)= 0.37788969 - Iteration 42 RMS(Cart)= 0.00004887 RMS(Int)= 0.37788297 - Iteration 43 RMS(Cart)= 0.00004863 RMS(Int)= 0.37787628 - Iteration 44 RMS(Cart)= 0.00004840 RMS(Int)= 0.37786963 - Iteration 45 RMS(Cart)= 0.00004814 RMS(Int)= 0.37786301 - Iteration 46 RMS(Cart)= 0.00004795 RMS(Int)= 0.37785641 - Iteration 47 RMS(Cart)= 0.00004756 RMS(Int)= 0.37784987 - Iteration 48 RMS(Cart)= 0.00004749 RMS(Int)= 0.37784333 - Iteration 49 RMS(Cart)= 0.00004725 RMS(Int)= 0.37783683 - Iteration 50 RMS(Cart)= 0.00004703 RMS(Int)= 0.37783035 - Iteration 51 RMS(Cart)= 0.00004680 RMS(Int)= 0.37782391 - Iteration 52 RMS(Cart)= 0.00004658 RMS(Int)= 0.37781749 - Iteration 53 RMS(Cart)= 0.00004634 RMS(Int)= 0.37781111 - Iteration 54 RMS(Cart)= 0.00004616 RMS(Int)= 0.37780475 - Iteration 55 RMS(Cart)= 0.00004579 RMS(Int)= 0.37779844 - Iteration 56 RMS(Cart)= 0.00004572 RMS(Int)= 0.37779214 - Iteration 57 RMS(Cart)= 0.00004549 RMS(Int)= 0.37778587 - Iteration 58 RMS(Cart)= 0.00004530 RMS(Int)= 0.37777962 - Iteration 59 RMS(Cart)= 0.00004506 RMS(Int)= 0.37777341 - Iteration 60 RMS(Cart)= 0.00004488 RMS(Int)= 0.37776722 - Iteration 61 RMS(Cart)= 0.00004457 RMS(Int)= 0.37776107 - Iteration 62 RMS(Cart)= 0.00004445 RMS(Int)= 0.37775493 - Iteration 63 RMS(Cart)= 0.00004425 RMS(Int)= 0.37774883 - Iteration 64 RMS(Cart)= 0.00004407 RMS(Int)= 0.37774274 - Iteration 65 RMS(Cart)= 0.00004384 RMS(Int)= 0.37773669 - Iteration 66 RMS(Cart)= 0.00004364 RMS(Int)= 0.37773066 - Iteration 67 RMS(Cart)= 0.00004344 RMS(Int)= 0.37772466 - Iteration 68 RMS(Cart)= 0.00004324 RMS(Int)= 0.37771869 - Iteration 69 RMS(Cart)= 0.00004304 RMS(Int)= 0.37771274 - Iteration 70 RMS(Cart)= 0.00004284 RMS(Int)= 0.37770682 - Iteration 71 RMS(Cart)= 0.00004265 RMS(Int)= 0.37770092 - Iteration 72 RMS(Cart)= 0.00004244 RMS(Int)= 0.37769506 - Iteration 73 RMS(Cart)= 0.00004229 RMS(Int)= 0.37768921 - Iteration 74 RMS(Cart)= 0.00004200 RMS(Int)= 0.37768340 - Iteration 75 RMS(Cart)= 0.00004190 RMS(Int)= 0.37767760 - Iteration 76 RMS(Cart)= 0.00004171 RMS(Int)= 0.37767183 - Iteration 77 RMS(Cart)= 0.00004153 RMS(Int)= 0.37766608 - Iteration 78 RMS(Cart)= 0.00004134 RMS(Int)= 0.37766036 - Iteration 79 RMS(Cart)= 0.00004115 RMS(Int)= 0.37765466 - Iteration 80 RMS(Cart)= 0.00004097 RMS(Int)= 0.37764899 - Iteration 81 RMS(Cart)= 0.00004079 RMS(Int)= 0.37764334 - Iteration 82 RMS(Cart)= 0.00004060 RMS(Int)= 0.37763772 - Iteration 83 RMS(Cart)= 0.00004043 RMS(Int)= 0.37763212 - Iteration 84 RMS(Cart)= 0.00004024 RMS(Int)= 0.37762654 - Iteration 85 RMS(Cart)= 0.00004009 RMS(Int)= 0.37762098 - Iteration 86 RMS(Cart)= 0.00003982 RMS(Int)= 0.37761546 - Iteration 87 RMS(Cart)= 0.00003974 RMS(Int)= 0.37760995 - Iteration 88 RMS(Cart)= 0.00003956 RMS(Int)= 0.37760446 - Iteration 89 RMS(Cart)= 0.00003939 RMS(Int)= 0.37759900 - Iteration 90 RMS(Cart)= 0.00003922 RMS(Int)= 0.37759356 - Iteration 91 RMS(Cart)= 0.00003905 RMS(Int)= 0.37758814 - Iteration 92 RMS(Cart)= 0.00003888 RMS(Int)= 0.37758274 - Iteration 93 RMS(Cart)= 0.00003872 RMS(Int)= 0.37757737 - Iteration 94 RMS(Cart)= 0.00003854 RMS(Int)= 0.37757202 - Iteration 95 RMS(Cart)= 0.00003839 RMS(Int)= 0.37756669 - Iteration 96 RMS(Cart)= 0.00003821 RMS(Int)= 0.37756138 - Iteration 97 RMS(Cart)= 0.00003807 RMS(Int)= 0.37755609 - Iteration 98 RMS(Cart)= 0.00003786 RMS(Int)= 0.37755083 - Iteration 99 RMS(Cart)= 0.00003776 RMS(Int)= 0.37754559 - Iteration100 RMS(Cart)= 0.00003752 RMS(Int)= 0.37754037 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 3.26D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00319061 RMS(Int)= 0.37858858 - Iteration 2 RMS(Cart)= 0.00011587 RMS(Int)= 0.37857251 - Iteration 3 RMS(Cart)= 0.00011511 RMS(Int)= 0.37855654 - Iteration 4 RMS(Cart)= 0.00011438 RMS(Int)= 0.37854066 - Iteration 5 RMS(Cart)= 0.00011360 RMS(Int)= 0.37852489 - Iteration 6 RMS(Cart)= 0.00011286 RMS(Int)= 0.37850920 - Iteration 7 RMS(Cart)= 0.00011212 RMS(Int)= 0.37849362 - Iteration 8 RMS(Cart)= 0.00011140 RMS(Int)= 0.37847812 - Iteration 9 RMS(Cart)= 0.00011068 RMS(Int)= 0.37846272 - Iteration 10 RMS(Cart)= 0.00010997 RMS(Int)= 0.37844741 - Iteration 11 RMS(Cart)= 0.00010927 RMS(Int)= 0.37843219 - Iteration 12 RMS(Cart)= 0.00010858 RMS(Int)= 0.37841706 - Iteration 13 RMS(Cart)= 0.00010790 RMS(Int)= 0.37840202 - Iteration 14 RMS(Cart)= 0.00010722 RMS(Int)= 0.37838706 - Iteration 15 RMS(Cart)= 0.00010655 RMS(Int)= 0.37837219 - Iteration 16 RMS(Cart)= 0.00010589 RMS(Int)= 0.37835741 - Iteration 17 RMS(Cart)= 0.00010524 RMS(Int)= 0.37834271 - Iteration 18 RMS(Cart)= 0.00010459 RMS(Int)= 0.37832809 - Iteration 19 RMS(Cart)= 0.00010396 RMS(Int)= 0.37831356 - Iteration 20 RMS(Cart)= 0.00010333 RMS(Int)= 0.37829910 - Iteration 21 RMS(Cart)= 0.00010270 RMS(Int)= 0.37828473 - Iteration 22 RMS(Cart)= 0.00010209 RMS(Int)= 0.37827044 - Iteration 23 RMS(Cart)= 0.00010148 RMS(Int)= 0.37825622 - Iteration 24 RMS(Cart)= 0.00010088 RMS(Int)= 0.37824208 - Iteration 25 RMS(Cart)= 0.00010028 RMS(Int)= 0.37822802 - Iteration 26 RMS(Cart)= 0.00009969 RMS(Int)= 0.37821404 - Iteration 27 RMS(Cart)= 0.00009911 RMS(Int)= 0.37820013 - Iteration 28 RMS(Cart)= 0.00009853 RMS(Int)= 0.37818629 - Iteration 29 RMS(Cart)= 0.00009797 RMS(Int)= 0.37817253 - Iteration 30 RMS(Cart)= 0.00009740 RMS(Int)= 0.37815884 - Iteration 31 RMS(Cart)= 0.00009685 RMS(Int)= 0.37814522 - Iteration 32 RMS(Cart)= 0.00009630 RMS(Int)= 0.37813167 - Iteration 33 RMS(Cart)= 0.00009575 RMS(Int)= 0.37811820 - Iteration 34 RMS(Cart)= 0.00009521 RMS(Int)= 0.37810479 - Iteration 35 RMS(Cart)= 0.00009466 RMS(Int)= 0.37809145 - Iteration 36 RMS(Cart)= 0.00009416 RMS(Int)= 0.37807818 - Iteration 37 RMS(Cart)= 0.00009364 RMS(Int)= 0.37806497 - Iteration 38 RMS(Cart)= 0.00009313 RMS(Int)= 0.37805183 - Iteration 39 RMS(Cart)= 0.00009262 RMS(Int)= 0.37803876 - Iteration 40 RMS(Cart)= 0.00009211 RMS(Int)= 0.37802575 - Iteration 41 RMS(Cart)= 0.00009160 RMS(Int)= 0.37801281 - Iteration 42 RMS(Cart)= 0.00009112 RMS(Int)= 0.37799993 - Iteration 43 RMS(Cart)= 0.00009063 RMS(Int)= 0.37798711 - Iteration 44 RMS(Cart)= 0.00009015 RMS(Int)= 0.37797436 - Iteration 45 RMS(Cart)= 0.00008967 RMS(Int)= 0.37796166 - Iteration 46 RMS(Cart)= 0.00008920 RMS(Int)= 0.37794903 - Iteration 47 RMS(Cart)= 0.00008874 RMS(Int)= 0.37793646 - Iteration 48 RMS(Cart)= 0.00008828 RMS(Int)= 0.37792394 - Iteration 49 RMS(Cart)= 0.00008782 RMS(Int)= 0.37791149 - Iteration 50 RMS(Cart)= 0.00008737 RMS(Int)= 0.37789909 - Iteration 51 RMS(Cart)= 0.00008692 RMS(Int)= 0.37788675 - Iteration 52 RMS(Cart)= 0.00008648 RMS(Int)= 0.37787447 - Iteration 53 RMS(Cart)= 0.00008605 RMS(Int)= 0.37786224 - Iteration 54 RMS(Cart)= 0.00008561 RMS(Int)= 0.37785007 - Iteration 55 RMS(Cart)= 0.00008519 RMS(Int)= 0.37783795 - Iteration 56 RMS(Cart)= 0.00008477 RMS(Int)= 0.37782589 - Iteration 57 RMS(Cart)= 0.00008435 RMS(Int)= 0.37781388 - Iteration 58 RMS(Cart)= 0.00008393 RMS(Int)= 0.37780193 - Iteration 59 RMS(Cart)= 0.00008352 RMS(Int)= 0.37779002 - Iteration 60 RMS(Cart)= 0.00008312 RMS(Int)= 0.37777817 - Iteration 61 RMS(Cart)= 0.00008273 RMS(Int)= 0.37776637 - Iteration 62 RMS(Cart)= 0.00008234 RMS(Int)= 0.37775462 - Iteration 63 RMS(Cart)= 0.00008194 RMS(Int)= 0.37774293 - Iteration 64 RMS(Cart)= 0.00008154 RMS(Int)= 0.37773128 - Iteration 65 RMS(Cart)= 0.00008116 RMS(Int)= 0.37771968 - Iteration 66 RMS(Cart)= 0.00008079 RMS(Int)= 0.37770813 - Iteration 67 RMS(Cart)= 0.00008042 RMS(Int)= 0.37769663 - Iteration 68 RMS(Cart)= 0.00008004 RMS(Int)= 0.37768517 - Iteration 69 RMS(Cart)= 0.00007966 RMS(Int)= 0.37767377 - Iteration 70 RMS(Cart)= 0.00007932 RMS(Int)= 0.37766240 - Iteration 71 RMS(Cart)= 0.00007895 RMS(Int)= 0.37765109 - Iteration 72 RMS(Cart)= 0.00007860 RMS(Int)= 0.37763982 - Iteration 73 RMS(Cart)= 0.00007825 RMS(Int)= 0.37762859 - Iteration 74 RMS(Cart)= 0.00007791 RMS(Int)= 0.37761741 - Iteration 75 RMS(Cart)= 0.00007756 RMS(Int)= 0.37760628 - Iteration 76 RMS(Cart)= 0.00007722 RMS(Int)= 0.37759518 - Iteration 77 RMS(Cart)= 0.00007688 RMS(Int)= 0.37758413 - Iteration 78 RMS(Cart)= 0.00007656 RMS(Int)= 0.37757313 - Iteration 79 RMS(Cart)= 0.00007624 RMS(Int)= 0.37756216 - Iteration 80 RMS(Cart)= 0.00007590 RMS(Int)= 0.37755124 - Iteration 81 RMS(Cart)= 0.00007557 RMS(Int)= 0.37754035 - Iteration 82 RMS(Cart)= 0.00007527 RMS(Int)= 0.37752951 - Iteration 83 RMS(Cart)= 0.00007496 RMS(Int)= 0.37751871 - Iteration 84 RMS(Cart)= 0.00007465 RMS(Int)= 0.37750795 - Iteration 85 RMS(Cart)= 0.00007433 RMS(Int)= 0.37749722 - Iteration 86 RMS(Cart)= 0.00007403 RMS(Int)= 0.37748654 - Iteration 87 RMS(Cart)= 0.00007373 RMS(Int)= 0.37747589 - Iteration 88 RMS(Cart)= 0.00007317 RMS(Int)= 0.37746532 - Iteration 89 RMS(Cart)= 0.00007315 RMS(Int)= 0.37745475 - Iteration 90 RMS(Cart)= 0.00007287 RMS(Int)= 0.37744421 - Iteration 91 RMS(Cart)= 0.00007258 RMS(Int)= 0.37743371 - Iteration 92 RMS(Cart)= 0.00007228 RMS(Int)= 0.37742325 - Iteration 93 RMS(Cart)= 0.00007200 RMS(Int)= 0.37741283 - Iteration 94 RMS(Cart)= 0.00007174 RMS(Int)= 0.37740243 - Iteration 95 RMS(Cart)= 0.00007147 RMS(Int)= 0.37739207 - Iteration 96 RMS(Cart)= 0.00007119 RMS(Int)= 0.37738175 - Iteration 97 RMS(Cart)= 0.00007091 RMS(Int)= 0.37737146 - Iteration 98 RMS(Cart)= 0.00007067 RMS(Int)= 0.37736121 - Iteration 99 RMS(Cart)= 0.00007042 RMS(Int)= 0.37735098 - Iteration100 RMS(Cart)= 0.00007015 RMS(Int)= 0.37734079 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 4.99D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00301962 RMS(Int)= 0.37900286 - Iteration 2 RMS(Cart)= 0.00017735 RMS(Int)= 0.37897781 - Iteration 3 RMS(Cart)= 0.00017578 RMS(Int)= 0.37895296 - Iteration 4 RMS(Cart)= 0.00017468 RMS(Int)= 0.37892825 - Iteration 5 RMS(Cart)= 0.00017339 RMS(Int)= 0.37890370 - Iteration 6 RMS(Cart)= 0.00017212 RMS(Int)= 0.37887931 - Iteration 7 RMS(Cart)= 0.00017087 RMS(Int)= 0.37885508 - Iteration 8 RMS(Cart)= 0.00016965 RMS(Int)= 0.37883100 - Iteration 9 RMS(Cart)= 0.00016845 RMS(Int)= 0.37880707 - Iteration 10 RMS(Cart)= 0.00016727 RMS(Int)= 0.37878329 - Iteration 11 RMS(Cart)= 0.00016612 RMS(Int)= 0.37875965 - Iteration 12 RMS(Cart)= 0.00016498 RMS(Int)= 0.37873616 - Iteration 13 RMS(Cart)= 0.00016386 RMS(Int)= 0.37871280 - Iteration 14 RMS(Cart)= 0.00016277 RMS(Int)= 0.37868959 - Iteration 15 RMS(Cart)= 0.00016169 RMS(Int)= 0.37866650 - Iteration 16 RMS(Cart)= 0.00016064 RMS(Int)= 0.37864355 - Iteration 17 RMS(Cart)= 0.00015960 RMS(Int)= 0.37862073 - Iteration 18 RMS(Cart)= 0.00015858 RMS(Int)= 0.37859803 - Iteration 19 RMS(Cart)= 0.00015759 RMS(Int)= 0.37857546 - Iteration 20 RMS(Cart)= 0.00015661 RMS(Int)= 0.37855301 - Iteration 21 RMS(Cart)= 0.00015565 RMS(Int)= 0.37853068 - Iteration 22 RMS(Cart)= 0.00015471 RMS(Int)= 0.37850846 - Iteration 23 RMS(Cart)= 0.00015379 RMS(Int)= 0.37848636 - Iteration 24 RMS(Cart)= 0.00015288 RMS(Int)= 0.37846437 - Iteration 25 RMS(Cart)= 0.00015202 RMS(Int)= 0.37844248 - Iteration 26 RMS(Cart)= 0.00015113 RMS(Int)= 0.37842071 - Iteration 27 RMS(Cart)= 0.00015029 RMS(Int)= 0.37839904 - Iteration 28 RMS(Cart)= 0.00014946 RMS(Int)= 0.37837747 - Iteration 29 RMS(Cart)= 0.00014864 RMS(Int)= 0.37835599 - Iteration 30 RMS(Cart)= 0.00014785 RMS(Int)= 0.37833462 - Iteration 31 RMS(Cart)= 0.00014707 RMS(Int)= 0.37831334 - Iteration 32 RMS(Cart)= 0.00014631 RMS(Int)= 0.37829215 - Iteration 33 RMS(Cart)= 0.00014557 RMS(Int)= 0.37827105 - Iteration 34 RMS(Cart)= 0.00014485 RMS(Int)= 0.37825003 - Iteration 35 RMS(Cart)= 0.00014415 RMS(Int)= 0.37822910 - Iteration 36 RMS(Cart)= 0.00014347 RMS(Int)= 0.37820825 - Iteration 37 RMS(Cart)= 0.00014279 RMS(Int)= 0.37818748 - Iteration 38 RMS(Cart)= 0.00014214 RMS(Int)= 0.37816679 - Iteration 39 RMS(Cart)= 0.00014150 RMS(Int)= 0.37814617 - Iteration 40 RMS(Cart)= 0.00014090 RMS(Int)= 0.37812563 - Iteration 41 RMS(Cart)= 0.00014029 RMS(Int)= 0.37810515 - Iteration 42 RMS(Cart)= 0.00013965 RMS(Int)= 0.37808475 - Iteration 43 RMS(Cart)= 0.00013920 RMS(Int)= 0.37806440 - Iteration 44 RMS(Cart)= 0.00013862 RMS(Int)= 0.37804411 - Iteration 45 RMS(Cart)= 0.00013818 RMS(Int)= 0.37802387 - Iteration 46 RMS(Cart)= 0.00013758 RMS(Int)= 0.37800370 - Iteration 47 RMS(Cart)= 0.00013710 RMS(Int)= 0.37798358 - Iteration 48 RMS(Cart)= 0.00013663 RMS(Int)= 0.37796351 - Iteration 49 RMS(Cart)= 0.00013619 RMS(Int)= 0.37794349 - Iteration 50 RMS(Cart)= 0.00013576 RMS(Int)= 0.37792352 - Iteration 51 RMS(Cart)= 0.00013536 RMS(Int)= 0.37790358 - Iteration 52 RMS(Cart)= 0.00013497 RMS(Int)= 0.37788369 - Iteration 53 RMS(Cart)= 0.00013461 RMS(Int)= 0.37786383 - Iteration 54 RMS(Cart)= 0.00013427 RMS(Int)= 0.37784400 - Iteration 55 RMS(Cart)= 0.00013395 RMS(Int)= 0.37782420 - Iteration 56 RMS(Cart)= 0.00013365 RMS(Int)= 0.37780443 - Iteration 57 RMS(Cart)= 0.00013337 RMS(Int)= 0.37778468 - Iteration 58 RMS(Cart)= 0.00013312 RMS(Int)= 0.37776495 - Iteration 59 RMS(Cart)= 0.00013289 RMS(Int)= 0.37774523 - Iteration 60 RMS(Cart)= 0.00013269 RMS(Int)= 0.37772553 - Iteration 61 RMS(Cart)= 0.00013251 RMS(Int)= 0.37770583 - Iteration 62 RMS(Cart)= 0.00013233 RMS(Int)= 0.37768614 - Iteration 63 RMS(Cart)= 0.00013220 RMS(Int)= 0.37766645 - Iteration 64 RMS(Cart)= 0.00013212 RMS(Int)= 0.37764675 - Iteration 65 RMS(Cart)= 0.00013202 RMS(Int)= 0.37762705 - Iteration 66 RMS(Cart)= 0.00013200 RMS(Int)= 0.37760734 - Iteration 67 RMS(Cart)= 0.00013182 RMS(Int)= 0.37758763 - Iteration 68 RMS(Cart)= 0.00013201 RMS(Int)= 0.37756787 - Iteration 69 RMS(Cart)= 0.00013207 RMS(Int)= 0.37754808 - Iteration 70 RMS(Cart)= 0.00013216 RMS(Int)= 0.37752826 - Iteration 71 RMS(Cart)= 0.00013230 RMS(Int)= 0.37750840 - Iteration 72 RMS(Cart)= 0.00013247 RMS(Int)= 0.37748849 - Iteration 73 RMS(Cart)= 0.00013268 RMS(Int)= 0.37746853 - Iteration 74 RMS(Cart)= 0.00013293 RMS(Int)= 0.37744851 - Iteration 75 RMS(Cart)= 0.00013324 RMS(Int)= 0.37742843 - Iteration 76 RMS(Cart)= 0.00013359 RMS(Int)= 0.37740827 - Iteration 77 RMS(Cart)= 0.00013399 RMS(Int)= 0.37738802 - Iteration 78 RMS(Cart)= 0.00013444 RMS(Int)= 0.37736769 - Iteration 79 RMS(Cart)= 0.00013496 RMS(Int)= 0.37734725 - Iteration 80 RMS(Cart)= 0.00013554 RMS(Int)= 0.37732671 - Iteration 81 RMS(Cart)= 0.00013618 RMS(Int)= 0.37730604 - Iteration 82 RMS(Cart)= 0.00013690 RMS(Int)= 0.37728524 - Iteration 83 RMS(Cart)= 0.00013769 RMS(Int)= 0.37726429 - Iteration 84 RMS(Cart)= 0.00013857 RMS(Int)= 0.37724319 - Iteration 85 RMS(Cart)= 0.00013954 RMS(Int)= 0.37722191 - Iteration 86 RMS(Cart)= 0.00014059 RMS(Int)= 0.37720045 - Iteration 87 RMS(Cart)= 0.00014178 RMS(Int)= 0.37717877 - Iteration 88 RMS(Cart)= 0.00014305 RMS(Int)= 0.37715688 - Iteration 89 RMS(Cart)= 0.00014446 RMS(Int)= 0.37713474 - Iteration 90 RMS(Cart)= 0.00014602 RMS(Int)= 0.37711233 - Iteration 91 RMS(Cart)= 0.00014771 RMS(Int)= 0.37708962 - Iteration 92 RMS(Cart)= 0.00014958 RMS(Int)= 0.37706660 - Iteration 93 RMS(Cart)= 0.00015162 RMS(Int)= 0.37704323 - Iteration 94 RMS(Cart)= 0.00015390 RMS(Int)= 0.37701947 - Iteration 95 RMS(Cart)= 0.00015639 RMS(Int)= 0.37699530 - Iteration 96 RMS(Cart)= 0.00015914 RMS(Int)= 0.37697065 - Iteration 97 RMS(Cart)= 0.00016219 RMS(Int)= 0.37694549 - Iteration 98 RMS(Cart)= 0.00016557 RMS(Int)= 0.37691977 - Iteration 99 RMS(Cart)= 0.00016927 RMS(Int)= 0.37689342 - Iteration100 RMS(Cart)= 0.00017340 RMS(Int)= 0.37686637 - New curvilinear step not converged. - ITry= 8 IFail=1 DXMaxC= 7.29D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00287293 RMS(Int)= 0.37942980 - Iteration 2 RMS(Cart)= 0.00025207 RMS(Int)= 0.37939351 - Iteration 3 RMS(Cart)= 0.00025032 RMS(Int)= 0.37935742 - Iteration 4 RMS(Cart)= 0.00024873 RMS(Int)= 0.37932152 - Iteration 5 RMS(Cart)= 0.00024715 RMS(Int)= 0.37928579 - Iteration 6 RMS(Cart)= 0.00024566 RMS(Int)= 0.37925024 - Iteration 7 RMS(Cart)= 0.00024424 RMS(Int)= 0.37921485 - Iteration 8 RMS(Cart)= 0.00024291 RMS(Int)= 0.37917961 - Iteration 9 RMS(Cart)= 0.00024165 RMS(Int)= 0.37914450 - Iteration 10 RMS(Cart)= 0.00024047 RMS(Int)= 0.37910952 - Iteration 11 RMS(Cart)= 0.00023938 RMS(Int)= 0.37907465 - Iteration 12 RMS(Cart)= 0.00023837 RMS(Int)= 0.37903988 - Iteration 13 RMS(Cart)= 0.00023746 RMS(Int)= 0.37900520 - Iteration 14 RMS(Cart)= 0.00023664 RMS(Int)= 0.37897059 - Iteration 15 RMS(Cart)= 0.00023591 RMS(Int)= 0.37893603 - Iteration 16 RMS(Cart)= 0.00023529 RMS(Int)= 0.37890153 - Iteration 17 RMS(Cart)= 0.00023477 RMS(Int)= 0.37886705 - Iteration 18 RMS(Cart)= 0.00023438 RMS(Int)= 0.37883258 - Iteration 19 RMS(Cart)= 0.00023410 RMS(Int)= 0.37879810 - Iteration 20 RMS(Cart)= 0.00023396 RMS(Int)= 0.37876359 - Iteration 21 RMS(Cart)= 0.00023396 RMS(Int)= 0.37872903 - Iteration 22 RMS(Cart)= 0.00023410 RMS(Int)= 0.37869440 - Iteration 23 RMS(Cart)= 0.00023440 RMS(Int)= 0.37865968 - Iteration 24 RMS(Cart)= 0.00023487 RMS(Int)= 0.37862483 - Iteration 25 RMS(Cart)= 0.00023555 RMS(Int)= 0.37858982 - Iteration 26 RMS(Cart)= 0.00023651 RMS(Int)= 0.37855462 - Iteration 27 RMS(Cart)= 0.00023774 RMS(Int)= 0.37851918 - Iteration 28 RMS(Cart)= 0.00023845 RMS(Int)= 0.37848358 - Iteration 29 RMS(Cart)= 0.00024033 RMS(Int)= 0.37844763 - Iteration 30 RMS(Cart)= 0.00024271 RMS(Int)= 0.37841127 - Iteration 31 RMS(Cart)= 0.00024501 RMS(Int)= 0.37837450 - Iteration 32 RMS(Cart)= 0.00024810 RMS(Int)= 0.37833719 - Iteration 33 RMS(Cart)= 0.00025094 RMS(Int)= 0.37829939 - Iteration 34 RMS(Cart)= 0.00025500 RMS(Int)= 0.37826090 - Iteration 35 RMS(Cart)= 0.00025929 RMS(Int)= 0.37822169 - Iteration 36 RMS(Cart)= 0.00026442 RMS(Int)= 0.37818162 - Iteration 37 RMS(Cart)= 0.00027024 RMS(Int)= 0.37814058 - Iteration 38 RMS(Cart)= 0.00027696 RMS(Int)= 0.37809842 - Iteration 39 RMS(Cart)= 0.00028466 RMS(Int)= 0.37805499 - Iteration 40 RMS(Cart)= 0.00029340 RMS(Int)= 0.37801011 - Iteration 41 RMS(Cart)= 0.00030324 RMS(Int)= 0.37796360 - Iteration 42 RMS(Cart)= 0.00031409 RMS(Int)= 0.37791529 - Iteration 43 RMS(Cart)= 0.00032581 RMS(Int)= 0.37786503 - Iteration 44 RMS(Cart)= 0.00033797 RMS(Int)= 0.37781272 - Iteration 45 RMS(Cart)= 0.00035001 RMS(Int)= 0.37775836 - Iteration 46 RMS(Cart)= 0.00036763 RMS(Int)= 0.37770105 - Iteration 47 RMS(Cart)= 0.00038008 RMS(Int)= 0.37764157 - Iteration 48 RMS(Cart)= 0.00038958 RMS(Int)= 0.37758036 - Iteration 49 RMS(Cart)= 0.00039612 RMS(Int)= 0.37751786 - Iteration 50 RMS(Cart)= 0.00040176 RMS(Int)= 0.37745420 - Iteration 51 RMS(Cart)= 0.00040459 RMS(Int)= 0.37738981 - Iteration 52 RMS(Cart)= 0.00040558 RMS(Int)= 0.37732497 - Iteration 53 RMS(Cart)= 0.00040512 RMS(Int)= 0.37725991 - Iteration 54 RMS(Cart)= 0.00040359 RMS(Int)= 0.37719479 - Iteration 55 RMS(Cart)= 0.00040128 RMS(Int)= 0.37712972 - Iteration 56 RMS(Cart)= 0.00039832 RMS(Int)= 0.37706479 - Iteration 57 RMS(Cart)= 0.00039493 RMS(Int)= 0.37700006 - Iteration 58 RMS(Cart)= 0.00039125 RMS(Int)= 0.37693556 - Iteration 59 RMS(Cart)= 0.00038739 RMS(Int)= 0.37687130 - Iteration 60 RMS(Cart)= 0.00038356 RMS(Int)= 0.37680721 - Iteration 61 RMS(Cart)= 0.00037916 RMS(Int)= 0.37674335 - Iteration 62 RMS(Cart)= 0.00037462 RMS(Int)= 0.37667964 - Iteration 63 RMS(Cart)= 0.00037015 RMS(Int)= 0.37661590 - Iteration 64 RMS(Cart)= 0.00036558 RMS(Int)= 0.37655182 - Iteration 65 RMS(Cart)= 0.00036088 RMS(Int)= 0.37648661 - Iteration 66 RMS(Cart)= 0.00035595 RMS(Int)= 0.37641746 - Iteration 67 RMS(Cart)= 0.00035035 RMS(Int)= 0.37629173 - Iteration 68 RMS(Cart)= 0.00033589 RMS(Int)= 0.53002248 - Iteration 69 RMS(Cart)= 0.00073058 RMS(Int)= 0.52744675 - New curvilinear step failed, DQL= 6.98D+00 SP=-3.65D-01. - ITry= 9 IFail=1 DXMaxC= 9.61D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00275441 RMS(Int)= 0.37986965 - Iteration 2 RMS(Cart)= 0.00037553 RMS(Int)= 0.37981445 - Iteration 3 RMS(Cart)= 0.00037827 RMS(Int)= 0.37975872 - Iteration 4 RMS(Cart)= 0.00038125 RMS(Int)= 0.37970243 - Iteration 5 RMS(Cart)= 0.00038388 RMS(Int)= 0.37964563 - Iteration 6 RMS(Cart)= 0.00038871 RMS(Int)= 0.37958798 - Iteration 7 RMS(Cart)= 0.00039476 RMS(Int)= 0.37952929 - Iteration 8 RMS(Cart)= 0.00040123 RMS(Int)= 0.37946950 - Iteration 9 RMS(Cart)= 0.00040954 RMS(Int)= 0.37940830 - Iteration 10 RMS(Cart)= 0.00041919 RMS(Int)= 0.37934548 - Iteration 11 RMS(Cart)= 0.00043879 RMS(Int)= 0.37927953 - Iteration 12 RMS(Cart)= 0.00045426 RMS(Int)= 0.37921102 - Iteration 13 RMS(Cart)= 0.00047091 RMS(Int)= 0.37913977 - Iteration 14 RMS(Cart)= 0.00048726 RMS(Int)= 0.37906577 - Iteration 15 RMS(Cart)= 0.00050233 RMS(Int)= 0.37898919 - Iteration 16 RMS(Cart)= 0.00051300 RMS(Int)= 0.37891068 - Iteration 17 RMS(Cart)= 0.00052285 RMS(Int)= 0.37883034 - Iteration 18 RMS(Cart)= 0.00052754 RMS(Int)= 0.37874895 - Iteration 19 RMS(Cart)= 0.00052875 RMS(Int)= 0.37866703 - Iteration 20 RMS(Cart)= 0.00052741 RMS(Int)= 0.37858499 - Iteration 21 RMS(Cart)= 0.00052419 RMS(Int)= 0.37850310 - Iteration 22 RMS(Cart)= 0.00051968 RMS(Int)= 0.37842156 - Iteration 23 RMS(Cart)= 0.00051429 RMS(Int)= 0.37834053 - Iteration 24 RMS(Cart)= 0.00050833 RMS(Int)= 0.37826009 - Iteration 25 RMS(Cart)= 0.00050199 RMS(Int)= 0.37818029 - Iteration 26 RMS(Cart)= 0.00049544 RMS(Int)= 0.37810119 - Iteration 27 RMS(Cart)= 0.00048871 RMS(Int)= 0.37802280 - Iteration 28 RMS(Cart)= 0.00048194 RMS(Int)= 0.37794513 - Iteration 29 RMS(Cart)= 0.00047516 RMS(Int)= 0.37786820 - Iteration 30 RMS(Cart)= 0.00046840 RMS(Int)= 0.37779199 - Iteration 31 RMS(Cart)= 0.00046169 RMS(Int)= 0.37771650 - Iteration 32 RMS(Cart)= 0.00045504 RMS(Int)= 0.37764172 - Iteration 33 RMS(Cart)= 0.00044846 RMS(Int)= 0.37756762 - Iteration 34 RMS(Cart)= 0.00044197 RMS(Int)= 0.37749419 - Iteration 35 RMS(Cart)= 0.00043556 RMS(Int)= 0.37742140 - Iteration 36 RMS(Cart)= 0.00042924 RMS(Int)= 0.37734921 - Iteration 37 RMS(Cart)= 0.00042300 RMS(Int)= 0.37727759 - Iteration 38 RMS(Cart)= 0.00041684 RMS(Int)= 0.37720648 - Iteration 39 RMS(Cart)= 0.00041076 RMS(Int)= 0.37713580 - Iteration 40 RMS(Cart)= 0.00040475 RMS(Int)= 0.37706543 - Iteration 41 RMS(Cart)= 0.00039883 RMS(Int)= 0.37699516 - Iteration 42 RMS(Cart)= 0.00039285 RMS(Int)= 0.37692462 - Iteration 43 RMS(Cart)= 0.00038686 RMS(Int)= 0.37685289 - Iteration 44 RMS(Cart)= 0.00038069 RMS(Int)= 0.37677678 - Iteration 45 RMS(Cart)= 0.00037383 RMS(Int)= 0.37664411 - Iteration 46 RMS(Cart)= 0.00035823 RMS(Int)= 0.53068563 - Iteration 47 RMS(Cart)= 0.00067067 RMS(Int)= 0.52794506 - New curvilinear step failed, DQL= 6.99D+00 SP=-3.69D-01. - ITry=10 IFail=1 DXMaxC= 9.38D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00909825 RMS(Int)= 0.37703102 XScale= 0.09809328 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00181965 RMS(Int)= 0.37845742 XScale= 0.09787631 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00036393 RMS(Int)= 0.03694201 XScale=113.15899308 - RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00036393 RMS(Int)= 0.37821920 XScale= 0.09796033 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00036102 RMS(Int)= 0.37820859 XScale= 0.09796314 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00007220 RMS(Int)= 0.03687085 XScale= 83.28093532 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00007220 RMS(Int)= 0.03677937 XScale= 49.33146301 - RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00007220 RMS(Int)= 0.03660615 XScale= 7.23559915 - RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00007221 RMS(Int)= 0.37768414 XScale= 0.09810056 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00007186 RMS(Int)= 0.37767764 XScale= 0.09810225 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.33912517 XScale= 0.10925436 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.03668989 XScale= 5.58940198 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.03700253 XScale= 3.95660514 - RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.03852737 XScale= 2.33877817 - RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.05854654 XScale= 0.75205217 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.05853143 XScale= 0.75234600 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.03939509 XScale= 2.01836571 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.04081146 XScale= 1.69898558 - RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.04328788 XScale= 1.38107237 - RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.04803511 XScale= 1.06563353 - RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.05837378 XScale= 0.75542917 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.05837299 XScale= 0.75544484 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.04947544 XScale= 1.00311372 - RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.05116369 XScale= 0.94082146 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.05116368 XScale= 0.94082162 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.04979156 XScale= 0.99063977 - RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.04953786 XScale= 1.00061836 - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85275 -0.00208 -0.00020 -0.00073 -0.00001 1.85274 - R2 1.83628 -0.00029 -0.00260 -0.00026 -0.00004 1.83624 - R3 3.91299 -0.00074 0.00062 0.00392 0.00006 3.91305 - R4 3.67042 -0.00110 -0.02282 -0.02398 -0.00061 3.66981 - R5 4.48684 -0.00067 0.00023 -0.01223 -0.00016 4.48669 - R6 5.14837 -0.00070 -0.01723 -0.02669 -0.00057 5.14780 - R7 1.86493 -0.00071 -0.00161 -0.00176 -0.00004 1.86489 - R8 1.85827 -0.00117 -0.00102 0.00007 -0.00001 1.85826 - R9 3.36085 0.00076 0.01574 0.00905 0.00032 3.36117 - R10 4.19488 0.00012 0.03220 0.02910 0.00080 4.19568 - R11 3.87190 0.00144 0.04741 0.03472 0.00107 3.87297 - R12 5.20147 0.00075 0.02132 0.04346 0.00084 5.20231 - R13 1.83435 -0.00055 -0.00147 -0.00160 -0.00004 1.83431 - R14 1.86438 -0.00013 0.00131 -0.00072 0.00001 1.86439 - R15 7.60926 -0.00011 0.02865 0.04227 0.00092 7.61018 - R16 6.27144 0.00028 0.02164 0.03388 0.00072 6.27216 - R17 1.83629 -0.00019 -0.00032 -0.00044 -0.00001 1.83628 - R18 1.83687 -0.00017 -0.00149 -0.00156 -0.00004 1.83683 - R19 3.89994 -0.00034 -0.00383 -0.00974 -0.00018 3.89976 - R20 3.74049 -0.00004 -0.00020 0.00047 0.00000 3.74050 - R21 4.84337 -0.00016 -0.00623 -0.01348 -0.00026 4.84312 - R22 1.85123 -0.00053 0.00007 -0.00058 -0.00001 1.85123 - R23 1.83380 -0.00046 -0.00039 -0.00062 -0.00001 1.83379 - R24 4.58275 -0.00008 -0.00623 -0.00600 -0.00016 4.58259 - R25 1.85012 -0.00032 -0.00014 -0.00068 -0.00001 1.85011 - R26 1.86490 0.00033 -0.00145 0.00084 -0.00001 1.86489 - R27 4.06510 -0.00037 -0.01304 -0.00943 -0.00029 4.06481 - R28 1.83721 -0.00033 0.00006 0.00011 0.00000 1.83721 - R29 1.83780 -0.00042 0.00036 -0.00054 -0.00000 1.83780 - R30 3.56315 -0.00011 -0.00073 0.00869 0.00010 3.56326 - R31 4.79388 -0.00056 -0.02431 -0.03392 -0.00076 4.79312 - R32 1.87136 0.00029 -0.00017 -0.00060 -0.00001 1.87135 - R33 1.83481 -0.00071 -0.00120 -0.00088 -0.00003 1.83478 - R34 1.85970 -0.00042 -0.00083 -0.00157 -0.00003 1.85967 - R35 1.83266 -0.00036 -0.00161 -0.00061 -0.00003 1.83263 - R36 6.83158 0.00033 0.01991 0.02984 0.00065 6.83223 - R37 5.86808 0.00060 0.03534 0.04076 0.00099 5.86907 - R38 1.84957 -0.00128 -0.00061 -0.00256 -0.00004 1.84953 - R39 1.85608 -0.00016 -0.00028 -0.00051 -0.00001 1.85607 - R40 1.85179 0.00070 0.00030 0.00027 0.00001 1.85180 - R41 1.83330 -0.00015 -0.00171 -0.00014 -0.00002 1.83327 - R42 1.85186 -0.00069 0.00072 -0.00127 -0.00001 1.85185 - R43 1.83332 -0.00015 0.00115 -0.00030 0.00001 1.83333 - A1 1.83378 -0.00000 0.00981 0.00469 0.00019 1.83397 - A2 2.08954 -0.00109 -0.01426 -0.03082 -0.00059 2.08895 - A3 1.81071 0.00106 0.00398 0.00928 0.00017 1.81088 - A4 3.08802 -0.00075 0.01749 0.02257 0.00052 3.08854 - A5 2.79116 -0.00056 -0.00187 -0.00602 -0.00010 2.79106 - A6 2.34300 -0.00052 -0.00918 -0.00827 -0.00023 2.34277 - A7 1.38278 0.00061 0.00803 0.01362 0.00028 1.38307 - A8 3.14117 0.00143 0.01688 0.01537 0.00042 3.14159 - A9 1.75840 0.00079 0.00837 0.00133 0.00013 1.75853 - A10 1.73477 -0.00000 0.00643 0.00542 0.00015 1.73492 - A11 2.22086 0.00041 -0.00425 -0.01703 -0.00028 2.22058 - A12 3.12548 0.00001 0.01277 -0.00070 0.00016 3.12564 - A13 2.38228 0.00011 0.00577 0.00875 0.00019 2.38247 - A14 0.75980 -0.00011 -0.00700 -0.00962 -0.00021 0.75958 - A15 1.84482 0.00029 0.00682 0.00346 0.00013 1.84495 - A16 1.46003 0.00021 0.00379 0.00783 0.00015 1.46018 - A17 2.96976 -0.00052 -0.01285 -0.01519 -0.00036 2.96940 - A18 1.54681 -0.00015 -0.00599 -0.01220 -0.00024 1.54658 - A19 1.00127 0.00002 -0.00111 -0.00909 -0.00013 1.00114 - A20 1.83624 0.00005 0.00097 -0.00013 0.00001 1.83625 - A21 2.07522 -0.00007 -0.00464 -0.00277 -0.00010 2.07513 - A22 2.05717 0.00014 0.00442 0.00964 0.00018 2.05735 - A23 2.06328 -0.00010 0.00578 0.00302 0.00011 2.06340 - A24 1.38728 -0.00004 -0.00338 0.00036 -0.00004 1.38724 - A25 1.84461 0.00017 -0.00006 0.00169 0.00002 1.84463 - A26 1.23099 -0.00011 -0.01338 -0.03324 -0.00061 1.23038 - A27 1.85643 -0.00007 -0.00360 0.00644 0.00004 1.85647 - A28 2.93390 -0.00055 -0.02119 -0.03004 -0.00067 2.93323 - A29 1.97724 0.00016 0.00676 0.01306 0.00026 1.97749 - A30 2.49288 -0.00021 0.00245 -0.00697 -0.00006 2.49282 - A31 1.77515 0.00007 -0.00153 -0.00159 -0.00004 1.77511 - A32 2.51963 0.00014 0.00191 0.00086 0.00004 2.51967 - A33 0.82216 0.00017 -0.00352 -0.00078 -0.00006 0.82211 - A34 2.29473 -0.00018 0.00148 0.00651 0.00010 2.29483 - A35 2.20990 -0.00022 0.00118 0.00208 0.00004 2.20994 - A36 1.32101 0.00008 0.01586 0.02011 0.00047 1.32147 - A37 1.93934 0.00002 0.00835 0.01385 0.00029 1.93963 - A38 1.94527 0.00007 0.01180 0.01033 0.00029 1.94555 - A39 1.58618 -0.00013 0.00389 0.01892 0.00030 1.58647 - A40 0.81718 -0.00013 -0.01159 -0.01964 -0.00041 0.81678 - A41 1.59850 0.00036 0.01320 0.02899 0.00055 1.59905 - A42 2.55825 -0.00025 0.00738 0.00634 0.00018 2.55842 - A43 1.83897 0.00017 -0.00319 -0.00052 -0.00005 1.83892 - A44 2.01569 -0.00005 0.00491 0.00134 0.00008 2.01577 - A45 2.30699 0.00016 0.01175 0.01934 0.00040 2.30740 - A46 1.84174 0.00029 0.00150 0.00034 0.00002 1.84176 - A47 2.06486 -0.00016 -0.00456 0.00525 0.00001 2.06487 - A48 1.83528 0.00010 0.00098 -0.00030 0.00001 1.83529 - A49 2.09382 0.00002 0.00715 0.01071 0.00023 2.09406 - A50 1.85611 0.00024 0.00676 0.01391 0.00027 1.85638 - A51 2.34704 -0.00014 -0.00850 -0.01094 -0.00025 2.34678 - A52 2.55938 -0.00035 -0.00843 -0.01713 -0.00033 2.55905 - A53 2.65502 0.00047 0.00946 0.00239 0.00015 2.65517 - A54 1.81877 0.00052 -0.00383 -0.00272 -0.00008 1.81869 - A55 1.66136 -0.00210 0.00592 -0.00308 0.00004 1.66140 - A56 2.63127 0.00172 0.00380 0.00857 0.00016 2.63143 - A57 1.84156 0.00007 0.00019 -0.00156 -0.00002 1.84155 - A58 3.11883 -0.00022 0.00067 0.00242 0.00004 3.11887 - A59 2.80897 0.00000 -0.00616 -0.00934 -0.00020 2.80877 - A60 1.85885 -0.00015 0.00082 -0.00089 -0.00000 1.85884 - A61 1.53221 0.00005 0.00233 -0.00144 0.00001 1.53222 - A62 2.55571 -0.00007 -0.00003 0.00225 0.00003 2.55574 - A63 1.68317 -0.00000 0.00435 -0.00017 0.00005 1.68323 - A64 2.54598 -0.00011 -0.00302 -0.00213 -0.00007 2.54591 - A65 1.03831 -0.00010 -0.00043 0.00502 0.00006 1.03837 - A66 3.49317 0.00079 0.01480 0.00675 0.00028 3.49345 - A67 3.20015 0.00039 0.00189 -0.00725 -0.00007 3.20008 - A68 1.94681 -0.00004 -0.00768 -0.01278 -0.00027 1.94655 - A69 3.07787 -0.00028 0.00126 0.00295 0.00006 3.07792 - D1 -3.03925 -0.00009 0.01056 0.01592 0.00035 -3.03890 - D2 -1.01614 0.00064 0.01504 0.01368 0.00038 -1.01576 - D3 0.96327 -0.00028 -0.00678 -0.01121 -0.00023 0.96304 - D4 2.07184 -0.00066 -0.01369 -0.01451 -0.00037 2.07148 - D5 -1.24409 0.00043 0.00265 0.01713 0.00026 -1.24383 - D6 -0.13552 0.00005 -0.00426 0.01384 0.00012 -0.13540 - D7 0.90646 -0.00051 -0.00944 -0.00233 -0.00015 0.90631 - D8 -2.15838 -0.00031 -0.01122 -0.00008 -0.00015 -2.15853 - D9 2.94159 -0.00031 -0.00179 -0.00651 -0.00011 2.94148 - D10 -0.12326 -0.00011 -0.00357 -0.00426 -0.00010 -0.12336 - D11 2.51313 -0.00007 -0.00241 -0.01448 -0.00022 2.51291 - D12 1.96895 0.00006 0.00659 0.00831 0.00019 1.96914 - D13 -2.26886 0.00034 0.01535 0.02309 0.00050 -2.26836 - D14 -0.08812 0.00017 -0.00231 -0.00464 -0.00009 -0.08822 - D15 -0.47021 0.00025 -0.00020 0.01374 0.00018 -0.47003 - D16 -0.23437 0.00015 -0.00606 0.07739 0.30749 0.07312 - D17 0.42281 0.00014 -0.00251 0.00907 0.00009 0.42290 - D18 3.05047 0.00041 0.01554 0.00893 0.00032 3.05079 - D19 -0.09102 0.00007 0.01147 0.00530 0.00022 -0.09081 - D20 -1.62527 0.00013 0.03307 -0.00098 -0.30613 -1.93140 - D21 -0.03321 0.00003 0.00185 -0.05694 -0.30728 -0.34049 - D22 -1.38945 0.00010 0.02797 0.06335 0.00120 -1.38825 - D23 0.20261 0.00000 -0.00325 0.00738 0.00005 0.20266 - D24 2.94692 0.00014 0.03565 0.07612 0.00147 2.94839 - D25 -1.74421 0.00004 0.00443 0.02016 0.00032 -1.74389 - D26 -1.50951 0.00040 -0.00983 -0.00649 -0.00021 -1.50973 - D27 1.01702 0.00006 -0.01400 0.04950 0.00046 1.01748 - D28 3.06406 0.00047 -0.00029 -0.00877 -0.00012 3.06394 - D29 -1.55818 0.00033 -0.02700 -0.03286 -0.00079 -1.55897 - D30 1.37262 -0.00022 -0.04579 -0.05936 -0.00138 1.37124 - D31 3.11600 0.00043 0.01733 0.02203 0.00051 3.11651 - D32 -0.23640 -0.00012 -0.00146 -0.00447 -0.00008 -0.23647 - D33 1.54354 -0.00000 -0.03188 -0.00839 -0.00052 1.54301 - D34 -1.96519 0.00011 0.00340 0.01412 0.00023 -1.96497 - D35 -1.62144 0.00001 -0.01360 -0.00966 -0.00030 -1.62175 - D36 1.15301 0.00011 0.02167 0.01284 0.00045 1.15346 - D37 3.05143 0.00022 0.01004 0.01554 0.00034 3.05177 - D38 -0.14486 0.00006 0.00085 0.00093 0.00002 -0.14484 - D39 2.00792 -0.00009 -0.00800 0.00646 -0.00002 2.00790 - D40 -0.81028 -0.00011 0.02471 0.06681 0.00119 -0.80910 - D41 -1.67603 -0.00015 0.00117 -0.00607 -0.00006 -1.67609 - D42 0.74170 -0.00006 0.00756 0.01565 0.00030 0.74200 - D43 2.65674 -0.00013 -0.00628 -0.00767 -0.00018 2.65656 - D44 -0.47109 -0.00006 0.02989 0.06106 0.00118 -0.46990 - D45 1.15267 -0.00010 -0.02969 -0.06372 -0.00121 1.15146 - D46 -2.71279 -0.00001 -0.02330 -0.04201 -0.00085 -2.71363 - D47 -0.79774 -0.00008 -0.03715 -0.06533 -0.00133 -0.79907 - D48 2.35761 -0.00001 -0.00097 0.00341 0.00004 2.35765 - D49 0.93042 -0.00010 0.01191 0.02348 0.00046 0.93089 - D50 2.02044 0.00012 0.01210 0.02638 0.00050 2.02094 - D51 -2.00225 0.00002 0.01502 0.02647 0.00054 -2.00171 - D52 -0.00660 -0.00001 0.00912 0.01534 0.00032 -0.00628 - D53 -2.05508 0.00008 0.00765 -0.00036 0.00009 -2.05498 - D54 -2.26989 0.00002 -0.00653 -0.01072 -0.00022 -2.27011 - D55 -0.00864 -0.00000 0.00099 -0.00271 -0.00002 -0.00867 - D56 -0.22345 -0.00007 -0.01318 -0.01307 -0.00034 -0.22379 - D57 -1.98560 0.00003 0.00702 0.01191 0.00025 -1.98535 - D58 2.95706 0.00010 0.06316 0.09974 0.00211 2.95917 - D59 0.66128 0.00015 0.00533 0.01328 0.00024 0.66152 - D60 2.50067 0.00006 0.00373 0.01123 0.00019 2.50087 - D61 1.93672 -0.00010 -0.05760 -0.08681 -0.00187 1.93485 - D62 -2.50707 -0.00019 -0.05920 -0.08885 -0.00192 -2.50899 - D63 2.94755 0.00001 0.00544 -0.00615 -0.00001 2.94754 - D64 0.02928 0.00002 -0.01619 -0.01743 -0.00044 0.02884 - D65 -0.81249 -0.00017 -0.02020 -0.00695 -0.00035 -0.81284 - D66 -2.83439 -0.00013 -0.02018 -0.01447 -0.00045 -2.83484 - D67 1.98568 -0.00005 0.01379 0.01611 0.00039 1.98607 - D68 -0.03622 -0.00001 0.01381 0.00859 0.00029 -0.03592 - D69 -1.04165 -0.00003 -0.00637 -0.00437 -0.00014 -1.04179 - D70 -0.72887 -0.00003 -0.00633 -0.00221 -0.00011 -0.72898 - D71 1.96270 -0.00010 -0.01538 -0.01005 -0.00033 1.96237 - D72 0.03430 0.00000 -0.00998 -0.00180 -0.00015 0.03415 - D73 0.34709 0.00000 -0.00994 0.00036 -0.00012 0.34696 - D74 3.03866 -0.00006 -0.01900 -0.00749 -0.00034 3.03831 - D75 0.49042 -0.00001 -0.00401 -0.02138 -0.00033 0.49008 - D76 -0.26821 0.00007 -0.00412 -0.00803 -0.00016 -0.26837 - D77 -1.61878 -0.00021 -0.02083 -0.04114 -0.00081 -1.61959 - D78 2.26501 -0.00018 0.00781 0.01006 0.00023 2.26524 - D79 -0.46078 0.00008 -0.00905 0.00720 -0.00002 -0.46080 - D80 -1.59202 -0.00004 -0.04115 -0.05902 -0.00130 -1.59333 - D81 -2.45018 0.00013 -0.02164 -0.01877 -0.00053 -2.45071 - D82 1.68026 -0.00076 -0.02633 -0.02534 -0.00067 1.67959 - D83 0.26989 -0.00019 -0.01344 -0.02723 -0.00053 0.26936 - D84 -3.02013 -0.00036 -0.01711 -0.03260 -0.00065 -3.02078 - D85 -0.25904 -0.00003 0.00056 -0.02866 -0.00037 -0.25941 - D86 2.53723 0.00003 -0.00122 -0.04375 -0.00058 2.53664 - D87 0.19359 -0.00054 -0.00921 -0.00122 -0.00014 0.19346 - D88 -3.09504 0.00012 -0.03139 -0.02927 -0.00079 -3.09582 - D89 -1.59522 -0.00047 -0.02661 0.00122 -0.00033 -1.59555 - D90 2.43602 -0.00003 -0.01093 -0.01634 -0.00035 2.43566 - D91 3.06576 -0.00016 -0.01093 -0.01185 -0.00030 3.06547 - D92 2.18620 -0.00012 -0.02759 -0.02769 -0.00072 2.18548 - Item Value Threshold Converged? - Maximum Force 0.002098 0.000450 NO - RMS Force 0.000443 0.000300 NO - Maximum Displacement 0.001924 0.001800 NO - RMS Displacement 0.000592 0.001200 YES - Predicted change in Energy=-5.907339D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:15:26 2024, MaxMem= 13421772800 cpu: 37.3 elap: 2.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.532670 3.657431 -1.021518 - 2 1 0 -0.595813 3.750675 -1.295097 - 3 1 0 -1.755981 2.728176 -1.197053 - 4 8 0 -1.639633 0.357492 -1.138782 - 5 1 0 -0.693682 0.592178 -0.983918 - 6 1 0 -1.591445 -0.624377 -1.114647 - 7 8 0 1.111579 0.171103 -0.661738 - 8 1 0 1.420551 0.521901 0.188958 - 9 1 0 0.975805 -0.795559 -0.518579 - 10 8 0 0.889321 -4.099127 1.984234 - 11 1 0 1.446307 -3.775152 2.711589 - 12 1 0 0.236706 -4.684499 2.404038 - 13 8 0 -2.360600 -2.394314 -1.423035 - 14 1 0 -1.479856 -2.670731 -1.095084 - 15 1 0 -2.995413 -2.690004 -0.751278 - 16 8 0 0.271533 -2.515089 -0.384430 - 17 1 0 0.225801 -2.758203 0.562836 - 18 1 0 0.855016 -3.224482 -0.745266 - 19 8 0 1.258365 4.031352 -1.799609 - 20 1 0 1.853288 3.468984 -1.275200 - 21 1 0 1.417091 3.780957 -2.725843 - 22 8 0 -3.011162 0.840255 1.215439 - 23 1 0 -2.558206 0.640248 0.357843 - 24 1 0 -3.961894 0.786874 1.025827 - 25 8 0 -0.652874 6.679137 1.257226 - 26 1 0 -0.056513 6.771047 0.479825 - 27 1 0 -0.672441 7.557868 1.667029 - 28 8 0 -2.461721 3.594716 1.791986 - 29 1 0 -2.052007 3.921752 0.965493 - 30 1 0 -2.621115 2.640773 1.620881 - 31 8 0 1.091187 6.773299 -0.984719 - 32 1 0 1.162778 5.835797 -1.260809 - 33 1 0 1.997735 7.054766 -0.784489 - 34 8 0 1.852702 -4.784137 -0.606796 - 35 1 0 1.792501 -4.806171 0.371064 - 36 1 0 2.797298 -4.816956 -0.825578 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980429 0.000000 - 3 H 0.971696 1.549550 0.000000 - 4 O 3.303754 3.553546 2.374253 0.000000 - 5 H 3.178221 3.175298 2.395078 0.986856 0.000000 - 6 H 4.283224 4.490538 3.357600 0.983347 1.517588 - 7 O 4.390441 4.016176 3.879186 2.798478 1.881507 - 8 H 4.474183 4.085723 4.108410 3.339858 2.418793 - 9 H 5.135612 4.872495 4.509955 2.924841 2.220257 - 10 O 8.663992 8.635915 7.983125 6.000857 5.772708 - 11 H 8.834799 8.767090 8.235619 6.436391 6.108182 - 12 H 9.189827 9.248181 8.478586 6.441576 6.339336 - 13 O 6.121298 6.394664 5.162997 2.858851 3.448271 - 14 H 6.328809 6.485059 5.406925 3.032749 3.358124 - 15 H 6.519400 6.894648 5.575983 3.357905 4.015570 - 16 O 6.462277 6.390729 5.680053 3.531760 3.308494 - 17 H 6.838329 6.818538 6.093031 4.010349 3.803018 - 18 H 7.289587 7.145630 6.515793 4.382769 4.125810 - 19 O 2.921492 1.941980 3.338805 4.725710 4.037791 - 20 H 3.400673 2.465328 3.685339 4.679797 3.853300 - 21 H 3.408969 2.469763 3.676129 4.856175 4.202140 - 22 O 3.889266 4.539521 3.310566 2.767039 3.204594 - 23 H 3.472427 4.032116 2.724099 1.778654 2.297625 - 24 H 4.281687 5.049882 3.684550 3.203560 3.841639 - 25 O 3.885541 3.885035 4.780212 6.832112 6.486561 - 26 H 3.758680 3.544550 4.695201 6.801459 6.381767 - 27 H 4.814736 4.824394 5.718649 7.788033 7.453107 - 28 O 2.963591 3.610543 3.191131 4.443518 4.454980 - 29 H 2.070697 2.694445 2.487742 4.159564 4.090393 - 30 H 3.033245 3.719766 2.949042 3.713814 3.833630 - 31 O 4.073649 3.475422 4.951209 6.974503 6.433663 - 32 H 3.473900 2.727921 4.263863 6.154692 5.569440 - 33 H 4.905286 4.231339 5.742820 7.629513 7.003467 - 34 O 9.104548 8.905729 8.354990 6.238250 5.960793 - 35 H 9.199380 9.038792 8.474498 6.381426 6.095839 - 36 H 9.518521 9.227023 8.820395 6.823442 6.439778 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.853813 0.000000 - 8 H 3.476414 0.970674 0.000000 - 9 H 2.641093 0.986593 1.560163 0.000000 - 10 O 5.275524 5.028462 4.985891 4.145493 0.000000 - 11 H 5.813381 5.202337 4.982870 4.419653 0.971719 - 12 H 5.675198 5.808723 5.780542 4.920550 0.972010 - 13 O 1.954323 4.383715 5.039834 3.808629 5.007780 - 14 H 2.049487 3.870316 4.500447 3.143072 4.139507 - 15 H 2.523881 5.006129 5.540858 4.406092 4.955785 - 16 O 2.752943 2.828110 3.297321 1.863003 2.915717 - 17 H 3.266426 3.296213 3.510882 2.363035 2.063664 - 18 H 3.589172 3.406288 3.902305 2.442466 2.866418 - 19 O 5.501491 4.027135 4.036948 5.001994 8.975430 - 20 H 5.352343 3.435475 3.319085 4.419138 8.296351 - 21 H 5.572630 4.169521 4.372359 5.100122 9.195601 - 22 O 3.096779 4.579142 4.560163 4.645278 6.340528 - 23 H 2.168439 3.837572 3.984097 3.913936 6.082127 - 24 H 3.491745 5.382116 5.453555 5.410190 6.951678 - 25 O 7.736150 7.010722 6.584212 7.853481 10.912281 - 26 H 7.719498 6.799034 6.427920 7.701689 11.014469 - 27 H 8.690881 7.947966 7.488000 8.790525 11.765426 - 28 O 5.196792 5.523619 5.204223 6.035712 8.394145 - 29 H 5.020596 5.169479 4.921448 5.798546 8.603705 - 30 H 4.382298 5.024203 4.782790 5.415118 7.607985 - 31 O 7.870134 6.610122 6.369143 7.584076 11.272314 - 32 H 7.024312 5.696513 5.514143 6.675384 10.455037 - 33 H 8.482952 6.941553 6.630164 7.921026 11.545724 - 34 O 5.424358 5.010658 5.382752 4.084787 2.847943 - 35 H 5.580845 5.128703 5.344142 4.188492 1.979385 - 36 H 6.076376 5.267754 5.606078 4.425349 3.471411 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544225 0.000000 - 13 O 5.787432 5.161147 0.000000 - 14 H 4.926757 4.386993 0.979626 0.000000 - 15 H 5.735666 4.937674 0.970401 1.554183 0.000000 - 16 O 3.543048 3.533144 2.832209 1.896475 3.292128 - 17 H 2.672258 2.664726 3.281092 2.380255 3.479621 - 18 H 3.550030 3.525915 3.389504 2.425003 3.887352 - 19 O 9.018189 9.730390 7.384300 7.274071 8.023107 - 20 H 8.278746 9.090073 7.221979 6.988447 7.856051 - 21 H 9.309205 9.968597 7.355421 7.257820 8.077279 - 22 O 6.588586 6.518000 4.224596 4.473302 4.041157 - 23 H 6.408744 6.352274 3.524080 3.773117 3.537213 - 24 H 7.273411 7.033038 4.322155 4.755397 4.022545 - 25 O 10.761687 11.455949 9.613930 9.676637 9.864197 - 26 H 10.884005 11.619729 9.640204 9.677469 9.983198 - 27 H 11.576594 12.298182 10.556718 10.625696 10.782545 - 28 O 8.392456 8.729349 6.798167 6.968146 6.800789 - 29 H 8.633040 9.020819 6.759658 6.930668 6.895842 - 30 H 7.674481 7.901904 5.889430 6.073797 5.846744 - 31 O 11.182961 11.978938 9.805717 9.788367 10.310621 - 32 H 10.403398 11.178790 8.954063 8.909096 9.499445 - 33 H 11.393585 12.291390 10.425351 10.333219 10.949575 - 34 O 3.492118 3.418551 4.912170 3.976287 5.283037 - 35 H 2.580874 2.562867 5.126802 4.173490 5.353684 - 36 H 3.927096 4.123663 5.729752 4.793012 6.171300 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979034 0.000000 - 18 H 0.986860 1.524617 0.000000 - 19 O 6.769967 7.262602 7.343122 0.000000 - 20 H 6.253364 6.693650 6.788215 0.972212 0.000000 - 21 H 6.814302 7.415874 7.301697 0.972523 1.546596 - 22 O 4.959234 4.883924 5.942539 6.123926 6.064352 - 23 H 4.302853 4.397975 5.272861 5.542598 5.489067 - 24 H 5.551008 5.506243 6.513859 6.764674 6.804762 - 25 O 9.385274 9.503559 10.215937 4.473013 4.795739 - 26 H 9.332035 9.533793 10.111495 3.798770 4.198937 - 27 H 10.322986 10.413808 11.153984 5.308663 5.635156 - 28 O 7.038267 7.006652 7.996240 5.189340 5.295540 - 29 H 6.975246 7.069111 7.902286 4.314667 4.525155 - 30 H 6.242724 6.194621 7.216879 5.355728 5.393839 - 31 O 9.343786 9.695017 10.003436 2.865356 3.403479 - 32 H 8.443913 8.835182 9.080152 1.885594 2.465525 - 33 H 9.732521 10.062276 10.342644 3.273862 3.622084 - 34 O 2.774548 2.849430 1.856630 8.915654 8.280144 - 35 H 2.851872 2.585633 2.151003 9.115862 8.437540 - 36 H 3.445677 3.574738 2.512943 9.033803 8.351654 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.617465 0.000000 - 23 H 5.930949 0.990274 0.000000 - 24 H 7.209232 0.970924 1.561423 0.000000 - 25 O 5.343130 6.297287 6.395887 6.761799 0.000000 - 26 H 4.624765 6.666736 6.622692 7.166620 0.984097 - 27 H 6.158613 7.127403 7.288590 7.554998 0.969788 - 28 O 5.957403 2.867290 3.285569 3.274370 3.615460 - 29 H 5.067585 3.236986 3.375462 3.671344 3.105778 - 30 H 6.041617 1.886368 2.366712 2.364047 4.507173 - 31 O 3.477331 7.541285 7.261877 8.087843 2.841995 - 32 H 2.536408 6.964842 6.592381 7.548682 3.216880 - 33 H 3.850173 8.228543 7.950319 8.836340 3.366812 - 34 O 8.834079 7.655814 7.057661 8.216516 11.881042 - 35 H 9.136221 7.461251 6.970818 8.051331 11.776139 - 36 H 8.912917 8.361099 7.737117 8.973142 12.182033 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.551743 0.000000 - 28 O 4.194743 4.350139 0.000000 - 29 H 3.512314 3.951796 0.978729 0.000000 - 30 H 4.993832 5.289356 0.982187 1.547361 0.000000 - 31 O 1.860675 3.279894 5.516941 4.670580 6.135806 - 32 H 2.321889 3.860802 5.242041 4.353714 5.729761 - 33 H 2.428769 3.659630 6.204589 5.410973 6.826633 - 34 O 11.762148 12.801239 9.724895 9.670126 8.950244 - 35 H 11.724447 12.673789 9.523253 9.555638 8.746372 - 36 H 12.005421 13.091541 10.259881 10.153261 9.537404 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979928 0.000000 - 33 H 0.970127 1.552392 0.000000 - 34 O 11.588661 10.662398 11.841125 0.000000 - 35 H 11.679645 10.784760 11.918862 0.979959 0.000000 - 36 H 11.716234 10.786206 11.898688 0.970157 1.562589 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.76D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.770984 -0.559757 1.127035 - 2 1 0 2.798337 0.415183 1.027112 - 3 1 0 1.864537 -0.759033 1.414848 - 4 8 0 -0.508842 -0.822763 1.424286 - 5 1 0 -0.348941 0.008800 0.917514 - 6 1 0 -1.491827 -0.849158 1.428193 - 7 8 0 -0.910607 1.530983 -0.035146 - 8 1 0 -0.599595 1.519762 -0.954577 - 9 1 0 -1.866734 1.290767 -0.073652 - 10 8 0 -5.199315 0.063703 -2.212186 - 11 1 0 -4.931490 0.326428 -3.108558 - 12 1 0 -5.741386 -0.734236 -2.331582 - 13 8 0 -3.192892 -1.556428 2.080517 - 14 1 0 -3.540788 -0.882320 1.460667 - 15 1 0 -3.452070 -2.414143 1.707919 - 16 8 0 -3.530471 0.480690 0.142063 - 17 1 0 -3.786615 0.067754 -0.707868 - 18 1 0 -4.275133 1.110937 0.290920 - 19 8 0 2.947644 2.336938 0.790780 - 20 1 0 2.332621 2.654988 0.108294 - 21 1 0 2.702869 2.815369 1.601329 - 22 8 0 0.033032 -2.943818 -0.268051 - 23 1 0 -0.184920 -2.215840 0.366919 - 24 1 0 0.054883 -3.755338 0.264538 - 25 8 0 5.675927 -0.410299 -1.449086 - 26 1 0 5.736753 0.438632 -0.955058 - 27 1 0 6.546044 -0.526704 -1.861195 - 28 8 0 2.727343 -2.478258 -1.131355 - 29 1 0 3.037541 -1.768706 -0.532838 - 30 1 0 1.791385 -2.621639 -0.870364 - 31 8 0 5.679136 2.049552 -0.025689 - 32 1 0 4.744076 2.160210 0.245745 - 33 1 0 5.887823 2.830607 -0.561925 - 34 8 0 -5.907778 1.883359 -0.139094 - 35 1 0 -5.942973 1.459507 -1.021947 - 36 1 0 -6.007687 2.836954 -0.287009 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5421947 0.1464756 0.1338691 - Leave Link 202 at Mon Mar 18 18:15:26 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.0591607625 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3420 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.85D-09 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 193 - GePol: Fraction of low-weight points (<1% of avg) = 5.64% - GePol: Cavity surface area = 421.550 Ang**2 - GePol: Cavity volume = 370.446 Ang**3 - Leave Link 301 at Mon Mar 18 18:15:26 2024, MaxMem= 13421772800 cpu: 2.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.49D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:15:26 2024, MaxMem= 13421772800 cpu: 9.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:15:26 2024, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000003 -0.000007 -0.000032 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:15:26 2024, MaxMem= 13421772800 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35089200. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 100. - Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3149 678. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2347. - Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 2596 2529. - E= -917.244596837551 - DIIS: error= 2.37D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244596837551 IErMin= 1 ErrMin= 2.37D-05 - ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - RMSDP=3.13D-06 MaxDP=1.25D-04 OVMax= 1.73D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.13D-06 CP: 1.00D+00 - E= -917.244597338456 Delta-E= -0.000000500905 Rises=F Damp=F - DIIS: error= 2.60D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244597338456 IErMin= 2 ErrMin= 2.60D-06 - ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 3.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.546D-01 0.105D+01 - Coeff: -0.546D-01 0.105D+01 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.26D-07 MaxDP=2.06D-05 DE=-5.01D-07 OVMax= 2.40D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.63D-07 CP: 1.00D+00 1.08D+00 - E= -917.244597342212 Delta-E= -0.000000003756 Rises=F Damp=F - DIIS: error= 2.17D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -917.244597342212 IErMin= 3 ErrMin= 2.17D-06 - ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 3.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.384D-01 0.568D+00 0.471D+00 - Coeff: -0.384D-01 0.568D+00 0.471D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.47D-07 MaxDP=6.90D-06 DE=-3.76D-09 OVMax= 7.85D-06 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.30D-07 CP: 1.00D+00 1.09D+00 8.63D-01 - E= -917.244597344449 Delta-E= -0.000000002237 Rises=F Damp=F - DIIS: error= 4.86D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244597344449 IErMin= 4 ErrMin= 4.86D-07 - ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01 0.137D+00 0.217D+00 0.659D+00 - Coeff: -0.126D-01 0.137D+00 0.217D+00 0.659D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.79D-08 MaxDP=1.35D-06 DE=-2.24D-09 OVMax= 1.73D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.26D-08 CP: 1.00D+00 1.09D+00 8.83D-01 8.86D-01 - E= -917.244597344572 Delta-E= -0.000000000123 Rises=F Damp=F - DIIS: error= 5.78D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244597344572 IErMin= 5 ErrMin= 5.78D-08 - ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.555D-04-0.607D-02 0.932D-02 0.118D+00 0.879D+00 - Coeff: -0.555D-04-0.607D-02 0.932D-02 0.118D+00 0.879D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=9.03D-09 MaxDP=3.67D-07 DE=-1.23D-10 OVMax= 3.43D-07 - - Error on total polarization charges = 0.01813 - SCF Done: E(RB3LYP) = -917.244597345 A.U. after 5 cycles - NFock= 5 Conv=0.90D-08 -V/T= 2.0094 - KE= 9.086722003636D+02 PE=-3.816129015366D+03 EE= 1.164153056896D+03 - Leave Link 502 at Mon Mar 18 18:15:37 2024, MaxMem= 13421772800 cpu: 246.3 elap: 10.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:15:38 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:15:38 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:15:40 2024, MaxMem= 13421772800 cpu: 57.2 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.87873174D+00 4.31118018D+00-2.33334469D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002070860 -0.000316834 0.000255394 - 2 1 -0.000957394 0.000337570 0.000328288 - 3 1 -0.001222698 -0.000778796 -0.000924467 - 4 8 0.010613128 -0.000480417 0.004935571 - 5 1 -0.000906947 0.000098131 -0.000066903 - 6 1 -0.013173994 0.002456734 -0.006404928 - 7 8 0.000644626 0.000247497 0.001018577 - 8 1 0.000019191 -0.000493098 -0.000310501 - 9 1 -0.000365959 0.000162009 -0.000417974 - 10 8 0.000076525 0.000004168 0.000004590 - 11 1 -0.000210438 0.000073489 -0.000115129 - 12 1 0.000145648 0.000158959 -0.000269587 - 13 8 0.000658061 0.000628730 0.000216156 - 14 1 0.002893933 -0.002617292 0.001749014 - 15 1 0.000234870 0.000230975 -0.000333084 - 16 8 -0.000068175 -0.000670528 0.000895654 - 17 1 0.000289388 -0.000174453 -0.000085665 - 18 1 0.000668121 0.000292793 -0.000421942 - 19 8 -0.000821998 -0.000991131 0.000769829 - 20 1 -0.000400886 0.000307418 -0.000280978 - 21 1 -0.000296369 0.001085605 0.000569766 - 22 8 -0.000803908 -0.000399622 0.000046141 - 23 1 0.000165552 0.001127809 -0.000026924 - 24 1 0.000648976 0.000257235 0.000233003 - 25 8 0.001143554 0.001115083 -0.000729648 - 26 1 -0.000112124 -0.000021826 0.000431609 - 27 1 -0.000429192 -0.000337403 -0.000124977 - 28 8 0.001717032 0.000251413 -0.000463544 - 29 1 -0.001294570 -0.001708505 0.000330798 - 30 1 -0.000939742 0.000338645 -0.000132554 - 31 8 -0.000874407 0.000378090 0.000989360 - 32 1 0.001463701 -0.000741657 -0.001875466 - 33 1 -0.000168493 -0.000060411 0.000167554 - 34 8 -0.000235182 -0.000123750 0.000541090 - 35 1 -0.000048955 0.000192094 -0.000618273 - 36 1 -0.000121734 0.000171273 0.000120149 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013173994 RMS 0.001970709 - Leave Link 716 at Mon Mar 18 18:15:40 2024, MaxMem= 13421772800 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002068677 RMS 0.000445389 - Search for a local minimum. - Step number 54 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .44539D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 49 52 53 54 - DE= -1.27D-05 DEPred=-5.91D-05 R= 2.15D-01 - Trust test= 2.15D-01 RLast= 5.32D-01 DXMaxT set to 7.50D-01 - ITU= 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 1 - ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 - ITU= 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Eigenvalues --- -0.20867 0.00000 0.00006 0.00035 0.00064 - Eigenvalues --- 0.00102 0.00333 0.00363 0.00437 0.00520 - Eigenvalues --- 0.00559 0.00627 0.00644 0.00688 0.00776 - Eigenvalues --- 0.00796 0.00848 0.00994 0.01116 0.01184 - Eigenvalues --- 0.01269 0.01421 0.01480 0.01616 0.01795 - Eigenvalues --- 0.02029 0.02263 0.02574 0.02654 0.02833 - Eigenvalues --- 0.03226 0.03598 0.03838 0.04014 0.04147 - Eigenvalues --- 0.04386 0.04646 0.04958 0.05054 0.05361 - Eigenvalues --- 0.05654 0.05958 0.06075 0.06705 0.06754 - Eigenvalues --- 0.07289 0.07577 0.07938 0.08214 0.08822 - Eigenvalues --- 0.09416 0.09529 0.09700 0.10784 0.11519 - Eigenvalues --- 0.12165 0.12957 0.13161 0.13618 0.14012 - Eigenvalues --- 0.14367 0.14968 0.15154 0.15631 0.15969 - Eigenvalues --- 0.16070 0.16131 0.16170 0.16512 0.17212 - Eigenvalues --- 0.18249 0.18480 0.19904 0.21200 0.23649 - Eigenvalues --- 0.32339 0.38292 0.41382 0.41989 0.43280 - Eigenvalues --- 0.44413 0.47095 0.48334 0.50013 0.50368 - Eigenvalues --- 0.51115 0.52359 0.52714 0.53222 0.53337 - Eigenvalues --- 0.53395 0.53412 0.53473 0.53861 0.54589 - Eigenvalues --- 0.55231 0.58021 0.59603 0.61267 0.67373 - Eigenvalues --- 0.68883 1.03318 - Eigenvalue 1 is -2.09D-01 should be greater than 0.000000 Eigenvector: - A8 A7 D26 D82 A66 - 1 0.56133 0.27817 0.26844 -0.24235 0.20980 - D19 A9 A55 R5 D28 - 1 -0.20688 0.20233 0.17043 -0.16463 -0.15881 - Eigenvalue 2 is 8.82D-07 Eigenvector: - D20 D16 D21 D29 D58 - 1 0.57972 -0.57630 0.57582 -0.00497 -0.00430 - D30 D62 D27 D61 D22 - 1 -0.00381 0.00360 0.00360 0.00346 0.00344 - Eigenvalue 3 is 6.19D-05 Eigenvector: - D24 D22 D29 D30 D20 - 1 0.47377 0.46409 -0.45265 -0.44768 0.30154 - D16 D21 D44 D58 D27 - 1 0.15934 -0.15467 0.03139 0.02747 -0.02598 - Use linear search instead of GDIIS. - RFO step: Lambda=-2.08672543D-01 EMin=-2.08670904D-01 - I= 1 Eig= -2.09D-01 Dot1= 3.51D-04 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 3.51D-04. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.96D-04. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 163 Max:0.275140 RMS:0.636714E-01 Conv:0.137136E-02 - Iteration 1 RMS(Cart)= 0.07897662 RMS(Int)= 0.03888247 - Iteration 2 RMS(Cart)= 0.00032914 RMS(Int)= 0.38188788 - Iteration 3 RMS(Cart)= 0.00022228 RMS(Int)= 0.38187406 - Iteration 4 RMS(Cart)= 0.00022151 RMS(Int)= 0.38185981 - Iteration 5 RMS(Cart)= 0.00022074 RMS(Int)= 0.38184532 - Iteration 6 RMS(Cart)= 0.00021989 RMS(Int)= 0.38183071 - Iteration 7 RMS(Cart)= 0.00021905 RMS(Int)= 0.38181603 - Iteration 8 RMS(Cart)= 0.00021822 RMS(Int)= 0.38180130 - Iteration 9 RMS(Cart)= 0.00021739 RMS(Int)= 0.38178656 - Iteration 10 RMS(Cart)= 0.00021656 RMS(Int)= 0.38177182 - Iteration 11 RMS(Cart)= 0.00021575 RMS(Int)= 0.38175708 - Iteration 12 RMS(Cart)= 0.00021493 RMS(Int)= 0.38174236 - Iteration 13 RMS(Cart)= 0.00021413 RMS(Int)= 0.38172766 - Iteration 14 RMS(Cart)= 0.00021333 RMS(Int)= 0.38171298 - Iteration 15 RMS(Cart)= 0.00021254 RMS(Int)= 0.38169833 - Iteration 16 RMS(Cart)= 0.00021173 RMS(Int)= 0.38168372 - Iteration 17 RMS(Cart)= 0.00021095 RMS(Int)= 0.38166914 - Iteration 18 RMS(Cart)= 0.00021018 RMS(Int)= 0.38165460 - Iteration 19 RMS(Cart)= 0.00020941 RMS(Int)= 0.38164009 - Iteration 20 RMS(Cart)= 0.00020864 RMS(Int)= 0.38162562 - Iteration 21 RMS(Cart)= 0.00020788 RMS(Int)= 0.38161119 - Iteration 22 RMS(Cart)= 0.00020712 RMS(Int)= 0.38159680 - Iteration 23 RMS(Cart)= 0.00020639 RMS(Int)= 0.38158245 - Iteration 24 RMS(Cart)= 0.00020564 RMS(Int)= 0.38156815 - Iteration 25 RMS(Cart)= 0.00020490 RMS(Int)= 0.38155388 - Iteration 26 RMS(Cart)= 0.00020417 RMS(Int)= 0.38153966 - Iteration 27 RMS(Cart)= 0.00020344 RMS(Int)= 0.38152548 - Iteration 28 RMS(Cart)= 0.00020272 RMS(Int)= 0.38151134 - Iteration 29 RMS(Cart)= 0.00020200 RMS(Int)= 0.38149724 - Iteration 30 RMS(Cart)= 0.00020129 RMS(Int)= 0.38148318 - Iteration 31 RMS(Cart)= 0.00020058 RMS(Int)= 0.38146917 - Iteration 32 RMS(Cart)= 0.00019987 RMS(Int)= 0.38145520 - Iteration 33 RMS(Cart)= 0.00019917 RMS(Int)= 0.38144128 - Iteration 34 RMS(Cart)= 0.00019848 RMS(Int)= 0.38142739 - Iteration 35 RMS(Cart)= 0.00019779 RMS(Int)= 0.38141355 - Iteration 36 RMS(Cart)= 0.00019711 RMS(Int)= 0.38139975 - Iteration 37 RMS(Cart)= 0.00019642 RMS(Int)= 0.38138600 - Iteration 38 RMS(Cart)= 0.00019575 RMS(Int)= 0.38137228 - Iteration 39 RMS(Cart)= 0.00019508 RMS(Int)= 0.38135861 - Iteration 40 RMS(Cart)= 0.00019441 RMS(Int)= 0.38134498 - SLEqS3 Cycle: 22 Max:0.220647E-04 RMS: 3.22726 Conv:0.203737E-04 - Iteration 41 RMS(Cart)= 0.00019375 RMS(Int)= 0.38133140 - Iteration 42 RMS(Cart)= 0.00019307 RMS(Int)= 0.38131785 - Iteration 43 RMS(Cart)= 0.00019241 RMS(Int)= 0.38130435 - Iteration 44 RMS(Cart)= 0.00019175 RMS(Int)= 0.38129089 - Iteration 45 RMS(Cart)= 0.00019111 RMS(Int)= 0.38127747 - Iteration 46 RMS(Cart)= 0.00019046 RMS(Int)= 0.38126409 - Iteration 47 RMS(Cart)= 0.00018983 RMS(Int)= 0.38125076 - Iteration 48 RMS(Cart)= 0.00018919 RMS(Int)= 0.38123746 - Iteration 49 RMS(Cart)= 0.00018856 RMS(Int)= 0.38122420 - Iteration 50 RMS(Cart)= 0.00018794 RMS(Int)= 0.38121099 - Iteration 51 RMS(Cart)= 0.00018731 RMS(Int)= 0.38119782 - Iteration 52 RMS(Cart)= 0.00018669 RMS(Int)= 0.38118468 - Iteration 53 RMS(Cart)= 0.00018607 RMS(Int)= 0.38117159 - Iteration 54 RMS(Cart)= 0.00018547 RMS(Int)= 0.38115853 - Iteration 55 RMS(Cart)= 0.00018486 RMS(Int)= 0.38114552 - Iteration 56 RMS(Cart)= 0.00018426 RMS(Int)= 0.38113254 - Iteration 57 RMS(Cart)= 0.00018366 RMS(Int)= 0.38111961 - Iteration 58 RMS(Cart)= 0.00018306 RMS(Int)= 0.38110671 - Iteration 59 RMS(Cart)= 0.00018247 RMS(Int)= 0.38109385 - Iteration 60 RMS(Cart)= 0.00018188 RMS(Int)= 0.38108103 - Iteration 61 RMS(Cart)= 0.00018130 RMS(Int)= 0.38106825 - Iteration 62 RMS(Cart)= 0.00018071 RMS(Int)= 0.38105551 - Iteration 63 RMS(Cart)= 0.00018014 RMS(Int)= 0.38104280 - Iteration 64 RMS(Cart)= 0.00017957 RMS(Int)= 0.38103014 - Iteration 65 RMS(Cart)= 0.00017899 RMS(Int)= 0.38101751 - Iteration 66 RMS(Cart)= 0.00017843 RMS(Int)= 0.38100491 - Iteration 67 RMS(Cart)= 0.00017786 RMS(Int)= 0.38099236 - Iteration 68 RMS(Cart)= 0.00017730 RMS(Int)= 0.38097984 - Iteration 69 RMS(Cart)= 0.00017675 RMS(Int)= 0.38096736 - Iteration 70 RMS(Cart)= 0.00017620 RMS(Int)= 0.38095492 - Iteration 71 RMS(Cart)= 0.00017565 RMS(Int)= 0.38094251 - Iteration 72 RMS(Cart)= 0.00017510 RMS(Int)= 0.38093014 - Iteration 73 RMS(Cart)= 0.00017455 RMS(Int)= 0.38091780 - Iteration 74 RMS(Cart)= 0.00017401 RMS(Int)= 0.38090550 - Iteration 75 RMS(Cart)= 0.00017347 RMS(Int)= 0.38089324 - Iteration 76 RMS(Cart)= 0.00017295 RMS(Int)= 0.38088101 - Iteration 77 RMS(Cart)= 0.00017241 RMS(Int)= 0.38086881 - Iteration 78 RMS(Cart)= 0.00017189 RMS(Int)= 0.38085665 - Iteration 79 RMS(Cart)= 0.00017136 RMS(Int)= 0.38084453 - Iteration 80 RMS(Cart)= 0.00017084 RMS(Int)= 0.38083244 - Iteration 81 RMS(Cart)= 0.00017032 RMS(Int)= 0.38082039 - Iteration 82 RMS(Cart)= 0.00016980 RMS(Int)= 0.38080837 - Iteration 83 RMS(Cart)= 0.00016929 RMS(Int)= 0.38079638 - Iteration 84 RMS(Cart)= 0.00016879 RMS(Int)= 0.38078443 - Iteration 85 RMS(Cart)= 0.00016827 RMS(Int)= 0.38077251 - Iteration 86 RMS(Cart)= 0.00016777 RMS(Int)= 0.38076063 - Iteration 87 RMS(Cart)= 0.00016727 RMS(Int)= 0.38074878 - Iteration 88 RMS(Cart)= 0.00016677 RMS(Int)= 0.38073696 - Iteration 89 RMS(Cart)= 0.00016628 RMS(Int)= 0.38072518 - Iteration 90 RMS(Cart)= 0.00016578 RMS(Int)= 0.38071342 - Iteration 91 RMS(Cart)= 0.00016529 RMS(Int)= 0.38070171 - Iteration 92 RMS(Cart)= 0.00016480 RMS(Int)= 0.38069002 - Iteration 93 RMS(Cart)= 0.00016432 RMS(Int)= 0.38067837 - Iteration 94 RMS(Cart)= 0.00016384 RMS(Int)= 0.38066674 - Iteration 95 RMS(Cart)= 0.00016336 RMS(Int)= 0.38065515 - Iteration 96 RMS(Cart)= 0.00016289 RMS(Int)= 0.38064360 - Iteration 97 RMS(Cart)= 0.00016241 RMS(Int)= 0.38063207 - Iteration 98 RMS(Cart)= 0.00016194 RMS(Int)= 0.38062058 - Iteration 99 RMS(Cart)= 0.00016147 RMS(Int)= 0.38060911 - Iteration100 RMS(Cart)= 0.00016101 RMS(Int)= 0.38059768 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 5.48D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 119 Max:0.176542 RMS:0.379451E-01 Conv:0.685646E-03 - Iteration 1 RMS(Cart)= 0.04081496 RMS(Int)= 0.01940156 - SLEqS3 Cycle: 1081 Max:0.442372E-02 RMS:0.580375E-03 Conv:0.118715E-02 - SLEqS3 Cycle: 120 Max:0.201720 RMS: 188.933 Conv:0.118715E-02 - Iteration 2 RMS(Cart)= 0.00013917 RMS(Int)= 0.01938890 - SLEqS3 Cycle: 1081 Max:0.241335 RMS:0.390412E-01 Conv:0.268549E-05 - SLEqS3 Cycle: 1081 Max:0.240265 RMS:0.387577E-01 Conv:0.268549E-05 - Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.01938860 - SLEqS3 Cycle: 1081 Max:0.239453 RMS:0.385389E-01 Conv:0.277119E-05 - SLEqS3 Cycle: 1081 Max:0.240231 RMS:0.387486E-01 Conv:0.277119E-05 - Iteration 4 RMS(Cart)= 0.00000919 RMS(Int)= 0.01938829 - SLEqS3 Cycle: 1081 Max:0.239440 RMS:0.385354E-01 Conv:0.285661E-05 - SLEqS3 Cycle: 1081 Max:0.242908 RMS:0.394770E-01 Conv:0.285661E-05 - Iteration 5 RMS(Cart)= 0.00001139 RMS(Int)= 0.01938792 - SLEqS3 Cycle: 1081 Max:0.239560 RMS:0.385686E-01 Conv:0.298573E-05 - SLEqS3 Cycle: 1081 Max:0.240517 RMS:0.388268E-01 Conv:0.298573E-05 - Iteration 6 RMS(Cart)= 0.00000940 RMS(Int)= 0.01938761 - SLEqS3 Cycle: 1081 Max:0.239424 RMS:0.385308E-01 Conv:0.307551E-05 - SLEqS3 Cycle: 1081 Max:0.240714 RMS:0.388788E-01 Conv:0.307551E-05 - Iteration 7 RMS(Cart)= 0.00000954 RMS(Int)= 0.01938729 - SLEqS3 Cycle: 1081 Max:0.239180 RMS:0.384663E-01 Conv:0.316625E-05 - SLEqS3 Cycle: 1081 Max:0.240668 RMS:0.388671E-01 Conv:0.316625E-05 - Iteration 8 RMS(Cart)= 0.00000950 RMS(Int)= 0.01938698 - SLEqS3 Cycle: 1081 Max:0.239345 RMS:0.385105E-01 Conv:0.325820E-05 - SLEqS3 Cycle: 1081 Max:0.240547 RMS:0.388344E-01 Conv:0.325820E-05 - Iteration 9 RMS(Cart)= 0.00000940 RMS(Int)= 0.01938667 - SLEqS3 Cycle: 1081 Max:0.239373 RMS:0.385182E-01 Conv:0.334836E-05 - SLEqS3 Cycle: 1081 Max:0.240572 RMS:0.388416E-01 Conv:0.334836E-05 - Iteration 10 RMS(Cart)= 0.00000941 RMS(Int)= 0.01938636 - SLEqS3 Cycle: 1081 Max:0.239359 RMS:0.385147E-01 Conv:0.343895E-05 - SLEqS3 Cycle: 1081 Max:0.240550 RMS:0.388357E-01 Conv:0.343895E-05 - Iteration 11 RMS(Cart)= 0.00000939 RMS(Int)= 0.01938605 - SLEqS3 Cycle: 1081 Max:0.239344 RMS:0.385105E-01 Conv:0.352824E-05 - SLEqS3 Cycle: 1081 Max:0.240534 RMS:0.388312E-01 Conv:0.352824E-05 - Iteration 12 RMS(Cart)= 0.00000937 RMS(Int)= 0.01938574 - SLEqS3 Cycle: 1081 Max:0.239351 RMS:0.385105E-01 Conv:0.361917E-05 - SLEqS3 Cycle: 1081 Max:0.240527 RMS:0.388273E-01 Conv:0.361917E-05 - Iteration 13 RMS(Cart)= 0.00000933 RMS(Int)= 0.01938544 - SLEqS3 Cycle: 1081 Max:0.239321 RMS:0.385035E-01 Conv:0.370657E-05 - SLEqS3 Cycle: 1081 Max:0.240038 RMS:0.386963E-01 Conv:0.370657E-05 - Iteration 14 RMS(Cart)= 0.00000897 RMS(Int)= 0.01938514 - SLEqS3 Cycle: 1081 Max:0.239286 RMS:0.384947E-01 Conv:0.378889E-05 - SLEqS3 Cycle: 1081 Max:0.240312 RMS:0.387710E-01 Conv:0.378889E-05 - Iteration 15 RMS(Cart)= 0.00000917 RMS(Int)= 0.01938484 - SLEqS3 Cycle: 1081 Max:0.239303 RMS:0.384985E-01 Conv:0.387636E-05 - SLEqS3 Cycle: 1081 Max:0.240296 RMS:0.387660E-01 Conv:0.387636E-05 - Iteration 16 RMS(Cart)= 0.00000914 RMS(Int)= 0.01938454 - SLEqS3 Cycle: 1081 Max:0.239262 RMS:0.384891E-01 Conv:0.396107E-05 - SLEqS3 Cycle: 1081 Max:0.240216 RMS:0.387461E-01 Conv:0.396107E-05 - Iteration 17 RMS(Cart)= 0.00000909 RMS(Int)= 0.01938424 - SLEqS3 Cycle: 1081 Max:0.239244 RMS:0.384848E-01 Conv:0.404597E-05 - SLEqS3 Cycle: 1081 Max:0.240192 RMS:0.387398E-01 Conv:0.404597E-05 - Iteration 18 RMS(Cart)= 0.00000907 RMS(Int)= 0.01938394 - SLEqS3 Cycle: 1081 Max:0.239239 RMS:0.384828E-01 Conv:0.413142E-05 - SLEqS3 Cycle: 1081 Max:0.240134 RMS:0.387238E-01 Conv:0.413142E-05 - Iteration 19 RMS(Cart)= 0.00000901 RMS(Int)= 0.01938365 - SLEqS3 Cycle: 1081 Max:0.239034 RMS:0.384287E-01 Conv:0.421484E-05 - SLEqS3 Cycle: 1081 Max:0.240108 RMS:0.387174E-01 Conv:0.421484E-05 - Iteration 20 RMS(Cart)= 0.00000899 RMS(Int)= 0.01938335 - SLEqS3 Cycle: 1081 Max:0.239205 RMS:0.384743E-01 Conv:0.429980E-05 - SLEqS3 Cycle: 1081 Max:0.240050 RMS:0.387017E-01 Conv:0.429980E-05 - Iteration 21 RMS(Cart)= 0.00000894 RMS(Int)= 0.01938306 - SLEqS3 Cycle: 1081 Max:0.239219 RMS:0.384776E-01 Conv:0.438230E-05 - SLEqS3 Cycle: 1081 Max:0.240117 RMS:0.387191E-01 Conv:0.438230E-05 - Iteration 22 RMS(Cart)= 0.00000898 RMS(Int)= 0.01938276 - SLEqS3 Cycle: 1081 Max:0.239164 RMS:0.384646E-01 Conv:0.446446E-05 - SLEqS3 Cycle: 1081 Max:0.239964 RMS:0.386795E-01 Conv:0.446446E-05 - Iteration 23 RMS(Cart)= 0.00000887 RMS(Int)= 0.01938247 - SLEqS3 Cycle: 1081 Max:0.239165 RMS:0.384638E-01 Conv:0.454838E-05 - SLEqS3 Cycle: 1081 Max:0.239918 RMS:0.386662E-01 Conv:0.454838E-05 - Iteration 24 RMS(Cart)= 0.00000882 RMS(Int)= 0.01938218 - SLEqS3 Cycle: 1081 Max:0.239123 RMS:0.384544E-01 Conv:0.462778E-05 - SLEqS3 Cycle: 1081 Max:0.239920 RMS:0.386686E-01 Conv:0.462778E-05 - Iteration 25 RMS(Cart)= 0.00000883 RMS(Int)= 0.01938189 - SLEqS3 Cycle: 1081 Max:0.239132 RMS:0.384554E-01 Conv:0.471032E-05 - SLEqS3 Cycle: 1081 Max:0.239879 RMS:0.386562E-01 Conv:0.471032E-05 - Iteration 26 RMS(Cart)= 0.00000878 RMS(Int)= 0.01938160 - SLEqS3 Cycle: 1081 Max:0.239110 RMS:0.384502E-01 Conv:0.479059E-05 - SLEqS3 Cycle: 1081 Max:0.239820 RMS:0.386412E-01 Conv:0.479059E-05 - Iteration 27 RMS(Cart)= 0.00000874 RMS(Int)= 0.01938132 - SLEqS3 Cycle: 1081 Max:0.238003 RMS:0.381545E-01 Conv:0.487084E-05 - SLEqS3 Cycle: 1081 Max:0.239812 RMS:0.386386E-01 Conv:0.487084E-05 - Iteration 28 RMS(Cart)= 0.00000872 RMS(Int)= 0.01938103 - SLEqS3 Cycle: 1081 Max:0.239104 RMS:0.384471E-01 Conv:0.495307E-05 - SLEqS3 Cycle: 1081 Max:0.239803 RMS:0.386348E-01 Conv:0.495307E-05 - Iteration 29 RMS(Cart)= 0.00000869 RMS(Int)= 0.01938074 - SLEqS3 Cycle: 1081 Max:0.239066 RMS:0.384386E-01 Conv:0.503052E-05 - SLEqS3 Cycle: 1081 Max:0.239771 RMS:0.386280E-01 Conv:0.503052E-05 - Iteration 30 RMS(Cart)= 0.00000868 RMS(Int)= 0.01938046 - SLEqS3 Cycle: 1081 Max:0.239055 RMS:0.384357E-01 Conv:0.511039E-05 - SLEqS3 Cycle: 1081 Max:0.239755 RMS:0.386238E-01 Conv:0.511039E-05 - Iteration 31 RMS(Cart)= 0.00000866 RMS(Int)= 0.01938018 - SLEqS3 Cycle: 1081 Max:0.239053 RMS:0.384349E-01 Conv:0.519080E-05 - SLEqS3 Cycle: 1081 Max:0.239742 RMS:0.386199E-01 Conv:0.519080E-05 - Iteration 32 RMS(Cart)= 0.00000864 RMS(Int)= 0.01937989 - SLEqS3 Cycle: 1081 Max:0.239062 RMS:0.384351E-01 Conv:0.527088E-05 - SLEqS3 Cycle: 1081 Max:0.239746 RMS:0.386188E-01 Conv:0.527088E-05 - Iteration 33 RMS(Cart)= 0.00000862 RMS(Int)= 0.01937961 - SLEqS3 Cycle: 1081 Max:0.239021 RMS:0.384261E-01 Conv:0.534722E-05 - SLEqS3 Cycle: 1081 Max:0.239713 RMS:0.386119E-01 Conv:0.534722E-05 - Iteration 34 RMS(Cart)= 0.00000861 RMS(Int)= 0.01937933 - SLEqS3 Cycle: 1081 Max:0.239028 RMS:0.384272E-01 Conv:0.542680E-05 - SLEqS3 Cycle: 1081 Max:0.239689 RMS:0.386047E-01 Conv:0.542680E-05 - Iteration 35 RMS(Cart)= 0.00000857 RMS(Int)= 0.01937905 - SLEqS3 Cycle: 1081 Max:0.238997 RMS:0.384203E-01 Conv:0.550379E-05 - SLEqS3 Cycle: 1081 Max:0.239676 RMS:0.386027E-01 Conv:0.550379E-05 - Iteration 36 RMS(Cart)= 0.00000857 RMS(Int)= 0.01937877 - SLEqS3 Cycle: 1081 Max:0.239002 RMS:0.384206E-01 Conv:0.558208E-05 - SLEqS3 Cycle: 1081 Max:0.239672 RMS:0.386004E-01 Conv:0.558208E-05 - Iteration 37 RMS(Cart)= 0.00000855 RMS(Int)= 0.01937849 - SLEqS3 Cycle: 1081 Max:0.238997 RMS:0.384189E-01 Conv:0.566046E-05 - SLEqS3 Cycle: 1081 Max:0.239661 RMS:0.385971E-01 Conv:0.566046E-05 - Iteration 38 RMS(Cart)= 0.00000853 RMS(Int)= 0.01937821 - SLEqS3 Cycle: 1081 Max:0.238968 RMS:0.384129E-01 Conv:0.573556E-05 - SLEqS3 Cycle: 1081 Max:0.239629 RMS:0.385905E-01 Conv:0.573556E-05 - Iteration 39 RMS(Cart)= 0.00000852 RMS(Int)= 0.01937793 - SLEqS3 Cycle: 1081 Max:0.238970 RMS:0.384118E-01 Conv:0.581416E-05 - SLEqS3 Cycle: 1081 Max:0.239598 RMS:0.385804E-01 Conv:0.581416E-05 - Iteration 40 RMS(Cart)= 0.00000848 RMS(Int)= 0.01937765 - SLEqS3 Cycle: 1081 Max:0.238934 RMS:0.384045E-01 Conv:0.588914E-05 - SLEqS3 Cycle: 1081 Max:0.239594 RMS:0.385816E-01 Conv:0.588914E-05 - Iteration 41 RMS(Cart)= 0.00000849 RMS(Int)= 0.01937737 - SLEqS3 Cycle: 1081 Max:0.239165 RMS:0.384645E-01 Conv:0.596909E-05 - SLEqS3 Cycle: 1081 Max:0.239598 RMS:0.385807E-01 Conv:0.596909E-05 - Iteration 42 RMS(Cart)= 0.00000847 RMS(Int)= 0.01937710 - SLEqS3 Cycle: 1081 Max:0.239223 RMS:0.384813E-01 Conv:0.604422E-05 - SLEqS3 Cycle: 1081 Max:0.239572 RMS:0.385751E-01 Conv:0.604422E-05 - Iteration 43 RMS(Cart)= 0.00000845 RMS(Int)= 0.01937682 - SLEqS3 Cycle: 1081 Max:0.239828 RMS:0.386459E-01 Conv:0.611762E-05 - SLEqS3 Cycle: 1081 Max:0.239509 RMS:0.385602E-01 Conv:0.611762E-05 - Iteration 44 RMS(Cart)= 0.00000842 RMS(Int)= 0.01937655 - SLEqS3 Cycle: 1081 Max:0.238912 RMS:0.383976E-01 Conv:0.619762E-05 - SLEqS3 Cycle: 1081 Max:0.239549 RMS:0.385684E-01 Conv:0.619762E-05 - Iteration 45 RMS(Cart)= 0.00000842 RMS(Int)= 0.01937627 - SLEqS3 Cycle: 1081 Max:0.238889 RMS:0.383922E-01 Conv:0.627527E-05 - SLEqS3 Cycle: 1081 Max:0.239527 RMS:0.385634E-01 Conv:0.627527E-05 - Iteration 46 RMS(Cart)= 0.00000840 RMS(Int)= 0.01937600 - SLEqS3 Cycle: 1081 Max:0.238402 RMS:0.382635E-01 Conv:0.634830E-05 - SLEqS3 Cycle: 1081 Max:0.239486 RMS:0.385538E-01 Conv:0.634830E-05 - Iteration 47 RMS(Cart)= 0.00000838 RMS(Int)= 0.01937572 - SLEqS3 Cycle: 1081 Max:0.238860 RMS:0.383855E-01 Conv:0.642550E-05 - SLEqS3 Cycle: 1081 Max:0.239490 RMS:0.385545E-01 Conv:0.642550E-05 - Iteration 48 RMS(Cart)= 0.00000837 RMS(Int)= 0.01937545 - SLEqS3 Cycle: 1081 Max:0.238856 RMS:0.383840E-01 Conv:0.650219E-05 - SLEqS3 Cycle: 1081 Max:0.239481 RMS:0.385517E-01 Conv:0.650219E-05 - Iteration 49 RMS(Cart)= 0.00000836 RMS(Int)= 0.01937518 - SLEqS3 Cycle: 1081 Max:0.238852 RMS:0.383823E-01 Conv:0.657883E-05 - SLEqS3 Cycle: 1081 Max:0.239474 RMS:0.385491E-01 Conv:0.657883E-05 - Iteration 50 RMS(Cart)= 0.00000834 RMS(Int)= 0.01937490 - SLEqS3 Cycle: 1081 Max:0.238850 RMS:0.383810E-01 Conv:0.665551E-05 - SLEqS3 Cycle: 1081 Max:0.239469 RMS:0.385468E-01 Conv:0.665551E-05 - Iteration 51 RMS(Cart)= 0.00000832 RMS(Int)= 0.01937463 - SLEqS3 Cycle: 1081 Max:0.238833 RMS:0.383772E-01 Conv:0.672936E-05 - SLEqS3 Cycle: 1081 Max:0.239449 RMS:0.385423E-01 Conv:0.672936E-05 - Iteration 52 RMS(Cart)= 0.00000831 RMS(Int)= 0.01937436 - SLEqS3 Cycle: 1081 Max:0.238824 RMS:0.383744E-01 Conv:0.680344E-05 - SLEqS3 Cycle: 1081 Max:0.239438 RMS:0.385393E-01 Conv:0.680344E-05 - Iteration 53 RMS(Cart)= 0.00000829 RMS(Int)= 0.01937409 - SLEqS3 Cycle: 1081 Max:0.238841 RMS:0.383795E-01 Conv:0.687898E-05 - SLEqS3 Cycle: 1081 Max:0.239421 RMS:0.385351E-01 Conv:0.687898E-05 - Iteration 54 RMS(Cart)= 0.00000828 RMS(Int)= 0.01937382 - SLEqS3 Cycle: 1081 Max:0.239707 RMS:0.386140E-01 Conv:0.695062E-05 - SLEqS3 Cycle: 1081 Max:0.239389 RMS:0.385286E-01 Conv:0.695062E-05 - Iteration 55 RMS(Cart)= 0.00000827 RMS(Int)= 0.01937355 - SLEqS3 Cycle: 1081 Max:0.238782 RMS:0.383652E-01 Conv:0.702785E-05 - SLEqS3 Cycle: 1081 Max:0.239382 RMS:0.385262E-01 Conv:0.702785E-05 - Iteration 56 RMS(Cart)= 0.00000825 RMS(Int)= 0.01937328 - SLEqS3 Cycle: 1081 Max:0.238994 RMS:0.384202E-01 Conv:0.710435E-05 - SLEqS3 Cycle: 1081 Max:0.239386 RMS:0.385254E-01 Conv:0.710435E-05 - Iteration 57 RMS(Cart)= 0.00000823 RMS(Int)= 0.01937301 - SLEqS3 Cycle: 1081 Max:0.238744 RMS:0.383561E-01 Conv:0.717311E-05 - SLEqS3 Cycle: 1081 Max:0.239350 RMS:0.385184E-01 Conv:0.717311E-05 - Iteration 58 RMS(Cart)= 0.00000822 RMS(Int)= 0.01937274 - SLEqS3 Cycle: 1081 Max:0.238758 RMS:0.383586E-01 Conv:0.724926E-05 - SLEqS3 Cycle: 1081 Max:0.239348 RMS:0.385168E-01 Conv:0.724926E-05 - Iteration 59 RMS(Cart)= 0.00000821 RMS(Int)= 0.01937248 - SLEqS3 Cycle: 1081 Max:0.238738 RMS:0.383539E-01 Conv:0.732257E-05 - SLEqS3 Cycle: 1081 Max:0.239331 RMS:0.385127E-01 Conv:0.732257E-05 - Iteration 60 RMS(Cart)= 0.00000819 RMS(Int)= 0.01937221 - SLEqS3 Cycle: 1081 Max:0.239774 RMS:0.386315E-01 Conv:0.739605E-05 - SLEqS3 Cycle: 1081 Max:0.239323 RMS:0.385103E-01 Conv:0.739605E-05 - Iteration 61 RMS(Cart)= 0.00000818 RMS(Int)= 0.01937194 - SLEqS3 Cycle: 1081 Max:0.238725 RMS:0.383501E-01 Conv:0.747095E-05 - SLEqS3 Cycle: 1081 Max:0.239308 RMS:0.385066E-01 Conv:0.747095E-05 - Iteration 62 RMS(Cart)= 0.00000816 RMS(Int)= 0.01937168 - SLEqS3 Cycle: 1081 Max:0.238723 RMS:0.383490E-01 Conv:0.754578E-05 - SLEqS3 Cycle: 1081 Max:0.239304 RMS:0.385046E-01 Conv:0.754578E-05 - Iteration 63 RMS(Cart)= 0.00000815 RMS(Int)= 0.01937141 - SLEqS3 Cycle: 1081 Max:0.238702 RMS:0.383444E-01 Conv:0.761743E-05 - SLEqS3 Cycle: 1081 Max:0.239284 RMS:0.385002E-01 Conv:0.761743E-05 - Iteration 64 RMS(Cart)= 0.00000814 RMS(Int)= 0.01937115 - SLEqS3 Cycle: 1081 Max:0.238718 RMS:0.383466E-01 Conv:0.769389E-05 - SLEqS3 Cycle: 1081 Max:0.239291 RMS:0.385000E-01 Conv:0.769389E-05 - Iteration 65 RMS(Cart)= 0.00000812 RMS(Int)= 0.01937088 - SLEqS3 Cycle: 1081 Max:0.238384 RMS:0.382601E-01 Conv:0.776423E-05 - SLEqS3 Cycle: 1081 Max:0.239256 RMS:0.384933E-01 Conv:0.776423E-05 - Iteration 66 RMS(Cart)= 0.00000811 RMS(Int)= 0.01937062 - SLEqS3 Cycle: 1081 Max:0.238676 RMS:0.383376E-01 Conv:0.783643E-05 - SLEqS3 Cycle: 1081 Max:0.239248 RMS:0.384909E-01 Conv:0.783643E-05 - Iteration 67 RMS(Cart)= 0.00000810 RMS(Int)= 0.01937036 - SLEqS3 Cycle: 1081 Max:0.238664 RMS:0.383349E-01 Conv:0.790851E-05 - SLEqS3 Cycle: 1081 Max:0.239233 RMS:0.384873E-01 Conv:0.790851E-05 - Iteration 68 RMS(Cart)= 0.00000808 RMS(Int)= 0.01937009 - SLEqS3 Cycle: 1081 Max:0.238959 RMS:0.384140E-01 Conv:0.798112E-05 - SLEqS3 Cycle: 1081 Max:0.239219 RMS:0.384839E-01 Conv:0.798112E-05 - Iteration 69 RMS(Cart)= 0.00000807 RMS(Int)= 0.01936983 - SLEqS3 Cycle: 1081 Max:0.238665 RMS:0.383338E-01 Conv:0.805661E-05 - SLEqS3 Cycle: 1081 Max:0.239224 RMS:0.384834E-01 Conv:0.805661E-05 - Iteration 70 RMS(Cart)= 0.00000805 RMS(Int)= 0.01936957 - SLEqS3 Cycle: 1081 Max:0.238640 RMS:0.383281E-01 Conv:0.812713E-05 - SLEqS3 Cycle: 1081 Max:0.239204 RMS:0.384792E-01 Conv:0.812713E-05 - Iteration 71 RMS(Cart)= 0.00000804 RMS(Int)= 0.01936931 - SLEqS3 Cycle: 1081 Max:0.238655 RMS:0.383328E-01 Conv:0.819960E-05 - SLEqS3 Cycle: 1081 Max:0.239186 RMS:0.384750E-01 Conv:0.819960E-05 - Iteration 72 RMS(Cart)= 0.00000803 RMS(Int)= 0.01936905 - SLEqS3 Cycle: 1081 Max:0.238632 RMS:0.383255E-01 Conv:0.827207E-05 - SLEqS3 Cycle: 1081 Max:0.239186 RMS:0.384739E-01 Conv:0.827207E-05 - Iteration 73 RMS(Cart)= 0.00000801 RMS(Int)= 0.01936879 - SLEqS3 Cycle: 1081 Max:0.238627 RMS:0.383240E-01 Conv:0.834440E-05 - SLEqS3 Cycle: 1081 Max:0.239446 RMS:0.385435E-01 Conv:0.834440E-05 - Iteration 74 RMS(Cart)= 0.00000819 RMS(Int)= 0.01936852 - SLEqS3 Cycle: 1081 Max:0.238617 RMS:0.383222E-01 Conv:0.841773E-05 - SLEqS3 Cycle: 1081 Max:0.239160 RMS:0.384674E-01 Conv:0.841773E-05 - Iteration 75 RMS(Cart)= 0.00000799 RMS(Int)= 0.01936826 - SLEqS3 Cycle: 1081 Max:0.243558 RMS:0.396648E-01 Conv:0.848737E-05 - SLEqS3 Cycle: 1081 Max:0.239137 RMS:0.384627E-01 Conv:0.848737E-05 - Iteration 76 RMS(Cart)= 0.00000798 RMS(Int)= 0.01936800 - SLEqS3 Cycle: 1081 Max:0.238602 RMS:0.383177E-01 Conv:0.856170E-05 - SLEqS3 Cycle: 1081 Max:0.239142 RMS:0.384624E-01 Conv:0.856170E-05 - Iteration 77 RMS(Cart)= 0.00000796 RMS(Int)= 0.01936774 - SLEqS3 Cycle: 1081 Max:0.240881 RMS:0.389344E-01 Conv:0.862959E-05 - SLEqS3 Cycle: 1081 Max:0.239104 RMS:0.384552E-01 Conv:0.862959E-05 - Iteration 78 RMS(Cart)= 0.00000795 RMS(Int)= 0.01936748 - SLEqS3 Cycle: 1081 Max:0.238579 RMS:0.383127E-01 Conv:0.870432E-05 - SLEqS3 Cycle: 1081 Max:0.239111 RMS:0.384553E-01 Conv:0.870432E-05 - Iteration 79 RMS(Cart)= 0.00000794 RMS(Int)= 0.01936723 - SLEqS3 Cycle: 1081 Max:0.238564 RMS:0.383088E-01 Conv:0.877381E-05 - SLEqS3 Cycle: 1081 Max:0.239103 RMS:0.384529E-01 Conv:0.877381E-05 - Iteration 80 RMS(Cart)= 0.00000793 RMS(Int)= 0.01936697 - SLEqS3 Cycle: 1081 Max:0.238552 RMS:0.383063E-01 Conv:0.884502E-05 - SLEqS3 Cycle: 1081 Max:0.239086 RMS:0.384491E-01 Conv:0.884502E-05 - Iteration 81 RMS(Cart)= 0.00000791 RMS(Int)= 0.01936671 - SLEqS3 Cycle: 1081 Max:0.238453 RMS:0.382795E-01 Conv:0.891498E-05 - SLEqS3 Cycle: 1081 Max:0.239057 RMS:0.384412E-01 Conv:0.891498E-05 - Iteration 82 RMS(Cart)= 0.00000789 RMS(Int)= 0.01936646 - SLEqS3 Cycle: 1081 Max:0.238523 RMS:0.382996E-01 Conv:0.898305E-05 - SLEqS3 Cycle: 1081 Max:0.239056 RMS:0.384423E-01 Conv:0.898305E-05 - Iteration 83 RMS(Cart)= 0.00000789 RMS(Int)= 0.01936620 - SLEqS3 Cycle: 1081 Max:0.240757 RMS:0.388991E-01 Conv:0.905715E-05 - SLEqS3 Cycle: 1081 Max:0.239060 RMS:0.384420E-01 Conv:0.905715E-05 - Iteration 84 RMS(Cart)= 0.00000788 RMS(Int)= 0.01936594 - SLEqS3 Cycle: 1081 Max:0.238546 RMS:0.383025E-01 Conv:0.913087E-05 - SLEqS3 Cycle: 1081 Max:0.239067 RMS:0.384419E-01 Conv:0.913087E-05 - Iteration 85 RMS(Cart)= 0.00000786 RMS(Int)= 0.01936569 - SLEqS3 Cycle: 1081 Max:0.239162 RMS:0.384685E-01 Conv:0.920049E-05 - SLEqS3 Cycle: 1081 Max:0.239046 RMS:0.384377E-01 Conv:0.920049E-05 - Iteration 86 RMS(Cart)= 0.00000785 RMS(Int)= 0.01936543 - SLEqS3 Cycle: 1081 Max:0.238513 RMS:0.382951E-01 Conv:0.926831E-05 - SLEqS3 Cycle: 1081 Max:0.239037 RMS:0.384352E-01 Conv:0.926831E-05 - Iteration 87 RMS(Cart)= 0.00000784 RMS(Int)= 0.01936518 - SLEqS3 Cycle: 1081 Max:0.238513 RMS:0.382949E-01 Conv:0.933652E-05 - SLEqS3 Cycle: 1081 Max:0.239030 RMS:0.384332E-01 Conv:0.933652E-05 - Iteration 88 RMS(Cart)= 0.00000783 RMS(Int)= 0.01936493 - SLEqS3 Cycle: 1081 Max:0.238507 RMS:0.382933E-01 Conv:0.940884E-05 - SLEqS3 Cycle: 1081 Max:0.239022 RMS:0.384309E-01 Conv:0.940884E-05 - Iteration 89 RMS(Cart)= 0.00000782 RMS(Int)= 0.01936467 - SLEqS3 Cycle: 1081 Max:0.238494 RMS:0.382904E-01 Conv:0.947692E-05 - SLEqS3 Cycle: 1081 Max:0.239006 RMS:0.384274E-01 Conv:0.947692E-05 - Iteration 90 RMS(Cart)= 0.00000781 RMS(Int)= 0.01936442 - SLEqS3 Cycle: 1081 Max:0.238482 RMS:0.382880E-01 Conv:0.954561E-05 - SLEqS3 Cycle: 1081 Max:0.238991 RMS:0.384241E-01 Conv:0.954561E-05 - Iteration 91 RMS(Cart)= 0.00000780 RMS(Int)= 0.01936417 - SLEqS3 Cycle: 1081 Max:0.238484 RMS:0.382889E-01 Conv:0.961416E-05 - SLEqS3 Cycle: 1081 Max:0.238977 RMS:0.384209E-01 Conv:0.961416E-05 - Iteration 92 RMS(Cart)= 0.00000779 RMS(Int)= 0.01936392 - SLEqS3 Cycle: 1081 Max:0.238478 RMS:0.382859E-01 Conv:0.968652E-05 - SLEqS3 Cycle: 1081 Max:0.238982 RMS:0.384206E-01 Conv:0.968652E-05 - Iteration 93 RMS(Cart)= 0.00000777 RMS(Int)= 0.01936366 - SLEqS3 Cycle: 1081 Max:0.238539 RMS:0.383024E-01 Conv:0.975525E-05 - SLEqS3 Cycle: 1081 Max:0.238970 RMS:0.384178E-01 Conv:0.975525E-05 - Iteration 94 RMS(Cart)= 0.00000776 RMS(Int)= 0.01936341 - SLEqS3 Cycle: 1081 Max:0.238459 RMS:0.382812E-01 Conv:0.982378E-05 - SLEqS3 Cycle: 1081 Max:0.238960 RMS:0.384152E-01 Conv:0.982378E-05 - Iteration 95 RMS(Cart)= 0.00000775 RMS(Int)= 0.01936316 - SLEqS3 Cycle: 1081 Max:0.238448 RMS:0.382784E-01 Conv:0.989082E-05 - SLEqS3 Cycle: 1081 Max:0.238950 RMS:0.384128E-01 Conv:0.989082E-05 - Iteration 96 RMS(Cart)= 0.00000774 RMS(Int)= 0.01936291 - SLEqS3 Cycle: 1081 Max:0.238457 RMS:0.382799E-01 Conv:0.996407E-05 - SLEqS3 Cycle: 1081 Max:0.238951 RMS:0.384119E-01 Conv:0.996407E-05 - Iteration 97 RMS(Cart)= 0.00000772 RMS(Int)= 0.01936266 - SLEqS3 Cycle: 1081 Max:0.165639 RMS:0.268663E-01 Conv:0.100267E-04 - SLEqS3 Cycle: 1081 Max:0.238915 RMS:0.384054E-01 Conv:0.100267E-04 - Iteration 98 RMS(Cart)= 0.00000772 RMS(Int)= 0.01936241 - SLEqS3 Cycle: 1081 Max:0.238437 RMS:0.382751E-01 Conv:0.100981E-04 - SLEqS3 Cycle: 1081 Max:0.238928 RMS:0.384065E-01 Conv:0.100981E-04 - Iteration 99 RMS(Cart)= 0.00000771 RMS(Int)= 0.01936216 - SLEqS3 Cycle: 1081 Max:0.238422 RMS:0.382718E-01 Conv:0.101673E-04 - SLEqS3 Cycle: 1081 Max:0.238913 RMS:0.384031E-01 Conv:0.101673E-04 - Iteration100 RMS(Cart)= 0.00000769 RMS(Int)= 0.01936191 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 1081 Max:0.116627 RMS:0.185887E-01 Conv:0.342823E-03 - SLEqS3 Cycle: 1081 Max:0.116627 RMS:0.185887E-01 Conv:0.342823E-03 - Iteration 1 RMS(Cart)= 0.02228867 RMS(Int)= 0.00957200 - Iteration 2 RMS(Cart)= 0.00011985 RMS(Int)= 0.38042124 - Iteration 3 RMS(Cart)= 0.01607435 RMS(Int)= 0.37996553 - Iteration 4 RMS(Cart)= 0.00552675 RMS(Int)= 0.36040337 - Iteration 5 RMS(Cart)= 0.00334390 RMS(Int)= 0.33641758 - Iteration 6 RMS(Cart)= 0.00430495 RMS(Int)= 0.31470938 - Iteration 7 RMS(Cart)= 0.00370824 RMS(Int)= 0.30088588 - Iteration 8 RMS(Cart)= 0.00147006 RMS(Int)= 0.29676507 - Iteration 9 RMS(Cart)= 0.00094066 RMS(Int)= 0.29425099 - Iteration 10 RMS(Cart)= 0.00080822 RMS(Int)= 0.29210173 - Iteration 11 RMS(Cart)= 0.00075117 RMS(Int)= 0.29009742 - Iteration 12 RMS(Cart)= 0.00072027 RMS(Int)= 0.28816115 - Iteration 13 RMS(Cart)= 0.00069935 RMS(Int)= 0.28625396 - Iteration 14 RMS(Cart)= 0.00068724 RMS(Int)= 0.28435103 - Iteration 15 RMS(Cart)= 0.00068204 RMS(Int)= 0.28242774 - Iteration 16 RMS(Cart)= 0.00067903 RMS(Int)= 0.28045343 - Iteration 17 RMS(Cart)= 0.00067849 RMS(Int)= 0.27837664 - Iteration 18 RMS(Cart)= 0.00068059 RMS(Int)= 0.27608015 - Iteration 19 RMS(Cart)= 0.00068914 RMS(Int)= 0.27312302 - Iteration 20 RMS(Cart)= 0.00071637 RMS(Int)= 0.24740691 - New curvilinear step failed, DQL= 5.44D+00 SP=-9.96D-01. - ITry= 3 IFail=1 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 1081 Max:0.578504E-01 RMS:0.919002E-02 Conv:0.171411E-03 - SLEqS3 Cycle: 1081 Max:0.578504E-01 RMS:0.919002E-02 Conv:0.171411E-03 - Iteration 1 RMS(Cart)= 0.01762268 RMS(Int)= 0.00469549 - Iteration 2 RMS(Cart)= 0.00003831 RMS(Int)= 0.38064965 - Iteration 3 RMS(Cart)= 0.00692429 RMS(Int)= 0.38040918 - Iteration 4 RMS(Cart)= 0.00173087 RMS(Int)= 0.35765339 - Iteration 5 RMS(Cart)= 0.00176818 RMS(Int)= 0.33379656 - Iteration 6 RMS(Cart)= 0.00219126 RMS(Int)= 0.31251838 - Iteration 7 RMS(Cart)= 0.00176518 RMS(Int)= 0.29978999 - Iteration 8 RMS(Cart)= 0.00068325 RMS(Int)= 0.29600183 - Iteration 9 RMS(Cart)= 0.00046069 RMS(Int)= 0.29354717 - Iteration 10 RMS(Cart)= 0.00040117 RMS(Int)= 0.29141409 - Iteration 11 RMS(Cart)= 0.00037469 RMS(Int)= 0.28941640 - Iteration 12 RMS(Cart)= 0.00035006 RMS(Int)= 0.28746491 - Iteration 13 RMS(Cart)= 0.00035154 RMS(Int)= 0.28555610 - Iteration 14 RMS(Cart)= 0.00034577 RMS(Int)= 0.28364874 - Iteration 15 RMS(Cart)= 0.00034310 RMS(Int)= 0.28171783 - Iteration 16 RMS(Cart)= 0.00033587 RMS(Int)= 0.27973747 - Iteration 17 RMS(Cart)= 0.00034047 RMS(Int)= 0.27764295 - Iteration 18 RMS(Cart)= 0.00034142 RMS(Int)= 0.27530859 - Iteration 19 RMS(Cart)= 0.00034017 RMS(Int)= 0.27225854 - Iteration 20 RMS(Cart)= 0.00036387 RMS(Int)= 0.06208185 - Iteration 21 RMS(Cart)= 0.00099366 RMS(Int)= 0.31909311 - Iteration 22 RMS(Cart)= 0.00248293 RMS(Int)= 0.31224881 - Iteration 23 RMS(Cart)= 0.00090186 RMS(Int)= 0.29073558 - Iteration 24 RMS(Cart)= 0.00031316 RMS(Int)= 0.28879971 - Iteration 25 RMS(Cart)= 0.00030860 RMS(Int)= 0.28689197 - Iteration 26 RMS(Cart)= 0.00029277 RMS(Int)= 0.28498597 - Iteration 27 RMS(Cart)= 0.00030573 RMS(Int)= 0.28304935 - Iteration 28 RMS(Cart)= 0.00030608 RMS(Int)= 0.28104901 - Iteration 29 RMS(Cart)= 0.00030898 RMS(Int)= 0.27891613 - Iteration 30 RMS(Cart)= 0.00031275 RMS(Int)= 0.27647583 - Iteration 31 RMS(Cart)= 0.00035348 RMS(Int)= 0.27220230 - Iteration 32 RMS(Cart)= 0.00035040 RMS(Int)= 0.10683788 - New curvilinear step failed, DQL= 5.44D+00 SP=-9.90D-01. - ITry= 4 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 1081 Max:0.288655E-01 RMS:0.458160E-02 Conv:0.857057E-04 - SLEqS3 Cycle: 1081 Max:0.288655E-01 RMS:0.458160E-02 Conv:0.857057E-04 - Iteration 1 RMS(Cart)= 0.00902470 RMS(Int)= 0.00234151 - SLEqS3 Cycle: 1081 Max:0.205708E-02 RMS:0.249550E-03 Conv:0.997494E-03 - SLEqS3 Cycle: 105 Max:0.297516E-01 RMS: 159.151 Conv:0.997494E-03 - Iteration 2 RMS(Cart)= 0.00060697 RMS(Int)= 0.00233698 - SLEqS3 Cycle: 1081 Max:0.300859E-01 RMS:0.479870E-02 Conv:0.316078E-05 - SLEqS3 Cycle: 1081 Max:0.299054E-01 RMS:0.480002E-02 Conv:0.316078E-05 - Iteration 3 RMS(Cart)= 0.00015852 RMS(Int)= 0.00233589 - SLEqS3 Cycle: 1081 Max:0.576397E-03 RMS:0.740524E-04 Conv:0.145399E-03 - SLEqS3 Cycle: 107 Max:0.285498E-01 RMS: 23.2070 Conv:0.145399E-03 - Iteration 4 RMS(Cart)= 0.00028480 RMS(Int)= 0.00233547 - SLEqS3 Cycle: 1081 Max:0.227869E-01 RMS:0.405362E-02 Conv:0.261290E-06 - SLEqS3 Cycle: 1081 Max:0.162991E-01 RMS:0.307472E-02 Conv:0.261290E-06 - Iteration 5 RMS(Cart)= 0.00202311 RMS(Int)= 0.00241451 - SLEqS3 Cycle: 96 Max:0.316383E-02 RMS: 170.556 Conv:0.106589E-02 - New curvilinear step failed, DQL= 5.44D+00 SP=-1.77D-01. - ITry= 5 IFail=1 DXMaxC= 6.51D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 1081 Max:0.146404E-01 RMS:0.233760E-02 Conv:0.428529E-04 - SLEqS3 Cycle: 1081 Max:0.146404E-01 RMS:0.233760E-02 Conv:0.428529E-04 - Iteration 1 RMS(Cart)= 0.00454157 RMS(Int)= 0.00117024 - SLEqS3 Cycle: 469 Max:0.155478E-02 RMS:0.283958E-03 Conv:0.203402E-03 - Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00117020 - ITry= 6 IFail=0 DXMaxC= 2.86D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85274 -0.00207 0.00000 0.03969 0.00107 1.85381 - R2 1.83624 -0.00028 0.00000 0.01172 0.00127 1.83751 - R3 3.91305 -0.00074 0.00000 0.02098 0.00066 3.91371 - R4 3.66981 -0.00109 0.00000 0.06265 0.00183 3.67164 - R5 4.48669 -0.00082 0.00000 -0.09878 -0.00001 4.48668 - R6 5.14780 -0.00052 0.00000 0.06043 0.00025 5.14805 - R7 1.86489 -0.00071 0.00000 -0.04241 -0.00106 1.86383 - R8 1.85826 -0.00117 0.00000 0.00355 0.00000 1.85826 - R9 3.36117 0.00067 0.00000 -0.02592 -0.00020 3.36097 - R10 4.19568 0.00010 0.00000 -0.05789 -0.00096 4.19472 - R11 3.87297 0.00143 0.00000 -0.00856 -0.00040 3.87257 - R12 5.20231 0.00074 0.00000 -0.01608 -0.00075 5.20156 - R13 1.83431 -0.00054 0.00000 0.03788 0.00122 1.83553 - R14 1.86439 -0.00013 0.00000 -0.00578 -0.00094 1.86345 - R15 7.61018 -0.00011 0.00000 0.04939 0.00084 7.61102 - R16 6.27216 0.00030 0.00000 0.02469 0.00059 6.27275 - R17 1.83628 -0.00018 0.00000 0.00842 0.00026 1.83655 - R18 1.83683 -0.00016 0.00000 0.02628 0.00080 1.83763 - R19 3.89976 -0.00034 0.00000 0.00303 0.00002 3.89978 - R20 3.74050 -0.00004 0.00000 -0.00453 -0.00013 3.74036 - R21 4.84312 -0.00016 0.00000 0.00802 0.00027 4.84338 - R22 1.85123 -0.00052 0.00000 0.02170 0.00071 1.85193 - R23 1.83379 -0.00045 0.00000 0.01870 0.00058 1.83437 - R24 4.58259 -0.00007 0.00000 0.03841 0.00128 4.58388 - R25 1.85011 -0.00032 0.00000 0.00317 0.00003 1.85014 - R26 1.86489 0.00033 0.00000 0.01924 0.00048 1.86538 - R27 4.06481 -0.00037 0.00000 0.00705 0.00015 4.06496 - R28 1.83721 -0.00031 0.00000 0.01587 0.00025 1.83747 - R29 1.83780 -0.00042 0.00000 0.00819 0.00026 1.83806 - R30 3.56326 -0.00011 0.00000 -0.00308 -0.00000 3.56325 - R31 4.79312 -0.00057 0.00000 -0.01369 -0.00042 4.79270 - R32 1.87135 0.00029 0.00000 0.00372 0.00013 1.87147 - R33 1.83478 -0.00070 0.00000 0.04461 0.00140 1.83618 - R34 1.85967 -0.00041 0.00000 0.04699 0.00148 1.86115 - R35 1.83263 -0.00035 0.00000 0.06765 0.00214 1.83477 - R36 6.83223 0.00033 0.00000 -0.01181 -0.00032 6.83191 - R37 5.86907 0.00060 0.00000 0.00390 0.00023 5.86930 - R38 1.84953 -0.00126 0.00000 0.03659 0.00113 1.85066 - R39 1.85607 -0.00016 0.00000 0.00640 0.00018 1.85625 - R40 1.85180 0.00070 0.00000 -0.00151 0.00001 1.85180 - R41 1.83327 -0.00014 0.00000 0.04214 0.00132 1.83459 - R42 1.85185 -0.00068 0.00000 -0.00126 -0.00003 1.85182 - R43 1.83333 -0.00015 0.00000 -0.02545 -0.00080 1.83253 - A1 1.83397 -0.00002 0.00000 -0.05118 -0.00073 1.83324 - A2 2.08895 -0.00107 0.00000 0.04476 0.00160 2.09056 - A3 1.81088 0.00105 0.00000 -0.01872 -0.00081 1.81007 - A4 3.08854 -0.00074 0.00000 0.05948 0.00150 3.09004 - A5 2.79106 -0.00058 0.00000 -0.03787 0.00014 2.79119 - A6 2.34277 -0.00051 0.00000 -0.00968 0.00035 2.34312 - A7 1.38307 0.00067 0.00000 0.16690 0.00039 1.38346 - A8 3.14159 0.00155 0.00000 0.33680 0.00000 3.14159 - A9 1.75853 0.00066 0.00000 0.12140 -0.00039 1.75813 - A10 1.73492 0.00034 0.00000 0.00448 -0.00012 1.73480 - A11 2.22058 0.00043 0.00000 0.05923 -0.00059 2.21999 - A12 3.12564 0.00000 0.00000 0.00091 0.00006 3.12569 - A13 2.38247 0.00011 0.00000 -0.01408 -0.00053 2.38193 - A14 0.75958 -0.00011 0.00000 0.01395 0.00053 0.76011 - A15 1.84495 0.00032 0.00000 -0.00269 -0.00062 1.84433 - A16 1.46018 0.00022 0.00000 0.00856 0.00015 1.46033 - A17 2.96940 -0.00057 0.00000 -0.00620 0.00049 2.96989 - A18 1.54658 -0.00017 0.00000 -0.01522 -0.00034 1.54623 - A19 1.00114 0.00002 0.00000 -0.04935 -0.00055 1.00060 - A20 1.83625 0.00005 0.00000 0.00159 0.00006 1.83631 - A21 2.07513 -0.00007 0.00000 0.00067 0.00002 2.07515 - A22 2.05735 0.00013 0.00000 -0.00076 -0.00000 2.05735 - A23 2.06340 -0.00010 0.00000 -0.00258 -0.00009 2.06331 - A24 1.38724 -0.00003 0.00000 0.00635 0.00016 1.38740 - A25 1.84463 0.00017 0.00000 0.00336 0.00014 1.84476 - A26 1.23038 -0.00010 0.00000 0.01032 0.00044 1.23082 - A27 1.85647 -0.00007 0.00000 -0.01368 -0.00055 1.85592 - A28 2.93323 -0.00055 0.00000 -0.00668 -0.00023 2.93299 - A29 1.97749 0.00016 0.00000 0.00635 0.00014 1.97763 - A30 2.49282 -0.00021 0.00000 -0.01147 -0.00035 2.49246 - A31 1.77511 0.00007 0.00000 0.00319 0.00016 1.77527 - A32 2.51967 0.00014 0.00000 -0.00521 -0.00015 2.51952 - A33 0.82211 0.00017 0.00000 0.00815 0.00029 0.82240 - A34 2.29483 -0.00018 0.00000 -0.00257 -0.00009 2.29474 - A35 2.20994 -0.00022 0.00000 -0.00498 -0.00020 2.20974 - A36 1.32147 0.00010 0.00000 0.05766 0.00054 1.32201 - A37 1.93963 0.00004 0.00000 0.03273 0.00014 1.93977 - A38 1.94555 0.00006 0.00000 -0.00673 -0.00011 1.94545 - A39 1.58647 -0.00013 0.00000 -0.02820 0.00001 1.58648 - A40 0.81678 -0.00014 0.00000 -0.02138 -0.00027 0.81651 - A41 1.59905 0.00035 0.00000 -0.00759 -0.00019 1.59886 - A42 2.55842 -0.00023 0.00000 0.02219 0.00072 2.55914 - A43 1.83892 0.00017 0.00000 -0.00198 0.00006 1.83898 - A44 2.01577 -0.00004 0.00000 0.02129 0.00045 2.01622 - A45 2.30740 0.00017 0.00000 0.02823 0.00042 2.30782 - A46 1.84176 0.00029 0.00000 -0.01395 -0.00054 1.84122 - A47 2.06487 -0.00009 0.00000 0.01940 0.00046 2.06533 - A48 1.83529 0.00011 0.00000 0.00876 0.00025 1.83554 - A49 2.09406 0.00002 0.00000 0.00059 0.00003 2.09409 - A50 1.85638 0.00024 0.00000 -0.00493 -0.00015 1.85623 - A51 2.34678 -0.00015 0.00000 -0.00791 -0.00025 2.34654 - A52 2.55905 -0.00035 0.00000 -0.00386 -0.00011 2.55894 - A53 2.65517 0.00047 0.00000 0.00148 0.00009 2.65527 - A54 1.81869 0.00051 0.00000 -0.00636 -0.00021 1.81847 - A55 1.66140 -0.00207 0.00000 0.10226 0.00317 1.66457 - A56 2.63143 0.00170 0.00000 -0.07672 -0.00233 2.62910 - A57 1.84155 0.00007 0.00000 0.00341 0.00015 1.84170 - A58 3.11887 -0.00021 0.00000 0.00519 0.00008 3.11895 - A59 2.80877 -0.00000 0.00000 -0.00547 -0.00019 2.80858 - A60 1.85884 -0.00015 0.00000 -0.00743 -0.00022 1.85862 - A61 1.53222 0.00005 0.00000 0.00056 0.00003 1.53225 - A62 2.55574 -0.00007 0.00000 0.00052 -0.00000 2.55573 - A63 1.68323 -0.00000 0.00000 0.00283 0.00009 1.68331 - A64 2.54591 -0.00011 0.00000 0.00061 -0.00000 2.54591 - A65 1.03837 -0.00010 0.00000 -0.00082 -0.00006 1.03831 - A66 3.49345 0.00099 0.00000 0.12588 -0.00051 3.49293 - A67 3.20008 0.00041 0.00000 0.04833 -0.00054 3.19953 - A68 1.94655 0.00000 0.00000 0.05510 0.00045 1.94700 - A69 3.07792 -0.00031 0.00000 -0.01100 0.00064 3.07857 - D1 -3.03890 -0.00008 0.00000 -0.00609 -0.00020 -3.03910 - D2 -1.01576 0.00063 0.00000 -0.04351 -0.00088 -1.01664 - 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D21 -0.34049 0.00002 0.00000 -0.00040 0.00005 -0.34045 - D22 -1.38825 0.00012 0.00000 0.01682 -0.00006 -1.38831 - D23 0.20266 0.00002 0.00000 0.01076 -0.00026 0.20240 - D24 2.94839 0.00012 0.00000 -0.03828 -0.00051 2.94788 - D25 -1.74389 0.00002 0.00000 -0.04434 -0.00070 -1.74459 - D26 -1.50973 0.00045 0.00000 0.16107 0.00048 -1.50925 - D27 1.01748 0.00005 0.00000 0.00677 0.00013 1.01762 - D28 3.06394 0.00034 0.00000 -0.09528 -0.00133 3.06260 - D29 -1.55897 0.00033 0.00000 -0.00459 -0.00013 -1.55910 - D30 1.37124 -0.00022 0.00000 -0.01008 -0.00032 1.37091 - D31 3.11651 0.00043 0.00000 0.00290 0.00014 3.11664 - D32 -0.23647 -0.00012 0.00000 -0.00259 -0.00005 -0.23652 - D33 1.54301 0.00000 0.00000 0.00019 -0.00008 1.54293 - D34 -1.96497 0.00011 0.00000 -0.00681 -0.00025 -1.96522 - D35 -1.62175 0.00000 0.00000 0.00185 0.00002 -1.62173 - D36 1.15346 0.00011 0.00000 -0.00515 -0.00016 1.15330 - D37 3.05177 0.00024 0.00000 0.00509 -0.00011 3.05166 - D38 -0.14484 0.00006 0.00000 0.00308 0.00004 -0.14479 - 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D57 -1.98535 0.00002 0.00000 -0.00808 -0.00022 -1.98557 - D58 2.95917 0.00010 0.00000 0.00018 0.00002 2.95918 - D59 0.66152 0.00015 0.00000 0.00348 0.00007 0.66159 - D60 2.50087 0.00006 0.00000 0.00317 0.00002 2.50089 - D61 1.93485 -0.00010 0.00000 -0.00407 -0.00013 1.93472 - D62 -2.50899 -0.00019 0.00000 -0.00438 -0.00018 -2.50917 - D63 2.94754 0.00001 0.00000 -0.00428 -0.00010 2.94745 - D64 0.02884 0.00002 0.00000 0.00344 0.00012 0.02896 - D65 -0.81284 -0.00017 0.00000 0.00609 0.00018 -0.81266 - D66 -2.83484 -0.00013 0.00000 0.00332 0.00006 -2.83478 - D67 1.98607 -0.00005 0.00000 0.00032 0.00003 1.98610 - D68 -0.03592 -0.00001 0.00000 -0.00245 -0.00009 -0.03602 - D69 -1.04179 -0.00004 0.00000 -0.00598 -0.00019 -1.04198 - D70 -0.72898 -0.00003 0.00000 -0.00092 -0.00003 -0.72901 - D71 1.96237 -0.00010 0.00000 -0.00237 -0.00008 1.96229 - D72 0.03415 0.00000 0.00000 0.00135 0.00006 0.03420 - D73 0.34696 0.00001 0.00000 0.00641 0.00021 0.34717 - D74 3.03831 -0.00006 0.00000 0.00496 0.00016 3.03848 - D75 0.49008 -0.00001 0.00000 0.01802 0.00021 0.49029 - D76 -0.26837 0.00006 0.00000 -0.01021 -0.00024 -0.26861 - D77 -1.61959 -0.00021 0.00000 0.00931 0.00022 -1.61937 - D78 2.26524 -0.00017 0.00000 0.01289 0.00052 2.26576 - D79 -0.46080 0.00009 0.00000 0.02491 0.00027 -0.46053 - D80 -1.59333 -0.00005 0.00000 -0.02478 -0.00030 -1.59363 - D81 -2.45071 0.00013 0.00000 -0.00209 -0.00000 -2.45071 - D82 1.67959 -0.00079 0.00000 -0.14541 0.00002 1.67961 - D83 0.26936 -0.00019 0.00000 0.00895 0.00028 0.26965 - D84 -3.02078 -0.00035 0.00000 0.02482 0.00073 -3.02004 - D85 -0.25941 -0.00004 0.00000 -0.01757 -0.00052 -0.25992 - D86 2.53664 0.00002 0.00000 -0.01602 -0.00048 2.53616 - D87 0.19346 -0.00054 0.00000 0.00188 0.00012 0.19358 - D88 -3.09582 0.00012 0.00000 0.00032 0.00002 -3.09580 - D89 -1.59555 -0.00046 0.00000 0.00883 0.00028 -1.59527 - D90 2.43566 -0.00003 0.00000 -0.00256 -0.00008 2.43558 - D91 3.06547 -0.00015 0.00000 0.00825 0.00022 3.06569 - D92 2.18548 -0.00012 0.00000 0.00390 0.00011 2.18559 - Item Value Threshold Converged? - Maximum Force 0.002069 0.000450 NO - RMS Force 0.000445 0.000300 NO - Maximum Displacement 0.028552 0.001800 NO - RMS Displacement 0.004541 0.001200 NO - Predicted change in Energy=-4.828676D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:23:49 2024, MaxMem= 13421772800 cpu: 11681.4 elap: 488.8 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.532664 3.658580 -1.021745 - 2 1 0 -0.595423 3.751344 -1.296196 - 3 1 0 -1.756066 2.728639 -1.197244 - 4 8 0 -1.639812 0.357958 -1.138774 - 5 1 0 -0.694341 0.592113 -0.983751 - 6 1 0 -1.591663 -0.623912 -1.114556 - 7 8 0 1.109502 0.168934 -0.661853 - 8 1 0 1.420123 0.520220 0.188777 - 9 1 0 0.973082 -0.796930 -0.517336 - 10 8 0 0.890881 -4.096711 1.984803 - 11 1 0 1.448009 -3.772398 2.712085 - 12 1 0 0.238267 -4.682523 2.404977 - 13 8 0 -2.361360 -2.393947 -1.422928 - 14 1 0 -1.480202 -2.670057 -1.094711 - 15 1 0 -2.996430 -2.689896 -0.751088 - 16 8 0 0.271911 -2.513302 -0.383930 - 17 1 0 0.226438 -2.756214 0.563419 - 18 1 0 0.855638 -3.222747 -0.744964 - 19 8 0 1.259553 4.028407 -1.803492 - 20 1 0 1.854324 3.465537 -1.279201 - 21 1 0 1.416629 3.776778 -2.729817 - 22 8 0 -3.013536 0.840125 1.214284 - 23 1 0 -2.559382 0.640576 0.357137 - 24 1 0 -3.964619 0.786017 1.022862 - 25 8 0 -0.656635 6.679282 1.269182 - 26 1 0 -0.057834 6.773823 0.492983 - 27 1 0 -0.677888 7.557747 1.682138 - 28 8 0 -2.464551 3.592278 1.790872 - 29 1 0 -2.053495 3.921911 0.965369 - 30 1 0 -2.622813 2.638561 1.616917 - 31 8 0 1.097792 6.771891 -0.992680 - 32 1 0 1.167481 5.833842 -1.267405 - 33 1 0 2.005679 7.052552 -0.794014 - 34 8 0 1.853924 -4.782010 -0.606183 - 35 1 0 1.793891 -4.803872 0.371674 - 36 1 0 2.798130 -4.814617 -0.824811 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.980993 0.000000 - 3 H 0.972368 1.550099 0.000000 - 4 O 3.304434 3.553956 2.374250 0.000000 - 5 H 3.179221 3.176184 2.395325 0.986295 0.000000 - 6 H 4.283904 4.490919 3.357598 0.983348 1.516910 - 7 O 4.391833 4.017813 3.879460 2.796768 1.880571 - 8 H 4.475893 4.087510 4.109300 3.339449 2.418873 - 9 H 5.136610 4.873769 4.510007 2.923554 2.219748 - 10 O 8.663570 8.635162 7.982303 6.000434 5.771509 - 11 H 8.834327 8.766335 8.234830 6.436116 6.107194 - 12 H 9.189811 9.247910 8.478130 6.441413 6.338377 - 13 O 6.122154 6.395248 5.163159 2.859083 3.447954 - 14 H 6.329275 6.485200 5.406712 3.032538 3.357327 - 15 H 6.520661 6.895764 5.576566 3.358590 4.015636 - 16 O 6.461844 6.389859 5.679095 3.531092 3.307119 - 17 H 6.837892 6.817766 6.092115 4.009790 3.801692 - 18 H 7.289256 7.144745 6.514948 4.382214 4.124635 - 19 O 2.923076 1.942949 3.339295 4.724444 4.037052 - 20 H 3.402240 2.466422 3.685736 4.678222 3.852213 - 21 H 3.410250 2.470682 3.676053 4.854028 4.200836 - 22 O 3.890565 4.541473 3.311070 2.767035 3.204923 - 23 H 3.473300 4.033302 2.724229 1.778547 2.297544 - 24 H 4.283275 5.051997 3.685154 3.203222 3.841721 - 25 O 3.891068 3.893293 4.785351 6.835498 6.490821 - 26 H 3.764873 3.553244 4.701529 6.806513 6.387443 - 27 H 4.821320 4.833836 5.724822 7.792291 7.458370 - 28 O 2.963718 3.612330 3.190087 4.441154 4.453444 - 29 H 2.071045 2.696245 2.487821 4.159365 4.090711 - 30 H 3.031732 3.719518 2.945991 3.709618 3.830199 - 31 O 4.075885 3.476032 4.953204 6.975267 6.434397 - 32 H 3.476046 2.728637 4.265482 6.154897 5.569790 - 33 H 4.908235 4.232717 5.745393 7.630600 7.004525 - 34 O 9.104133 8.904693 8.354115 6.237717 5.959649 - 35 H 9.198951 9.037829 8.473631 6.380929 6.094681 - 36 H 9.517859 9.225731 8.819304 6.822714 6.438583 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.851287 0.000000 - 8 H 3.475423 0.971318 0.000000 - 9 H 2.639039 0.986097 1.559911 0.000000 - 10 O 5.275357 5.024770 4.982154 4.141982 0.000000 - 11 H 5.813411 5.199244 4.979400 4.416800 0.971859 - 12 H 5.675217 5.805268 5.777271 4.917083 0.972433 - 13 O 1.954623 4.381150 5.038807 3.806451 5.008903 - 14 H 2.049274 3.867014 4.498565 3.140154 4.140143 - 15 H 2.524633 5.003953 5.540228 4.403974 4.957359 - 16 O 2.752548 2.823684 3.293727 1.858863 2.915682 - 17 H 3.266161 3.292048 3.507172 2.358878 2.063674 - 18 H 3.588847 3.402184 3.898758 2.439303 2.866476 - 19 O 5.499831 4.027579 4.037611 5.002014 8.972438 - 20 H 5.350283 3.435618 3.319396 4.418783 8.292741 - 21 H 5.570005 4.169813 4.373029 5.100059 9.192165 - 22 O 3.096550 4.579282 4.561944 4.644521 6.341176 - 23 H 2.168246 3.836860 3.984883 3.912727 6.082393 - 24 H 3.491043 5.381985 5.455437 5.409143 6.952859 - 25 O 7.739065 7.016607 6.588949 7.857568 10.910039 - 26 H 7.724202 6.805945 6.433075 7.707129 11.013360 - 27 H 8.694597 7.955100 7.493902 8.795681 11.763462 - 28 O 5.194199 5.523495 5.205280 6.034094 8.391489 - 29 H 5.020347 5.170806 4.923476 5.798797 8.602726 - 30 H 4.378121 5.022153 4.782497 5.411847 7.605608 - 31 O 7.870573 6.611250 6.370489 7.584758 11.270968 - 32 H 7.024160 5.697477 5.515331 6.675892 10.453194 - 33 H 8.483614 6.942968 6.631751 7.921942 11.544292 - 34 O 5.424048 5.006906 5.379013 4.082235 2.847859 - 35 H 5.580585 5.124975 5.340328 4.185649 1.979316 - 36 H 6.075874 5.264390 5.602388 4.423477 3.470867 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544706 0.000000 - 13 O 5.788761 5.162219 0.000000 - 14 H 4.927603 4.387593 0.980002 0.000000 - 15 H 5.737457 4.939086 0.970706 1.554805 0.000000 - 16 O 3.543139 3.533363 2.833352 1.897283 3.293637 - 17 H 2.672382 2.664985 3.282303 2.381058 3.481265 - 18 H 3.550240 3.526219 3.390519 2.425683 3.888753 - 19 O 9.015459 9.728029 7.382579 7.271729 8.022253 - 20 H 8.275455 9.087117 7.219848 6.985600 7.854812 - 21 H 9.306199 9.965662 7.352483 7.254438 8.075168 - 22 O 6.589700 6.518559 4.223676 4.472577 4.040300 - 23 H 6.409314 6.352628 3.523659 3.772636 3.537120 - 24 H 7.275243 7.034162 4.320244 4.754040 4.020729 - 25 O 10.758676 11.453449 9.616498 9.678656 9.865983 - 26 H 10.881854 11.618575 9.644945 9.681466 9.987244 - 27 H 11.573781 12.295774 10.559911 10.628385 10.784730 - 28 O 8.390185 8.726665 6.795149 6.965082 6.797806 - 29 H 8.632145 9.020030 6.759350 6.930125 6.895748 - 30 H 7.672768 7.899689 5.885164 6.069588 5.842900 - 31 O 11.181679 11.978583 9.806295 9.788096 10.312440 - 32 H 10.401677 11.177825 8.953962 8.908218 9.500466 - 33 H 11.392246 12.291025 10.426069 10.333001 10.951632 - 34 O 3.492132 3.418674 4.913099 3.976858 5.284305 - 35 H 2.580910 2.563008 5.127811 4.174103 5.355060 - 36 H 3.926662 4.123333 5.730421 4.793340 6.172260 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979052 0.000000 - 18 H 0.987114 1.524930 0.000000 - 19 O 6.766429 7.259523 7.339133 0.000000 - 20 H 6.249165 6.689951 6.783504 0.972346 0.000000 - 21 H 6.810189 7.412283 7.297102 0.972661 1.546847 - 22 O 4.959226 4.884128 5.942734 6.126288 6.066821 - 23 H 4.302598 4.397901 5.272785 5.543463 5.489883 - 24 H 5.550925 5.506674 6.513853 6.767078 6.807307 - 25 O 9.386085 9.502973 10.217335 4.487788 4.809089 - 26 H 9.334260 9.534536 10.114265 3.814002 4.212095 - 27 H 10.324572 10.413795 11.156235 5.325366 5.650470 - 28 O 7.035346 7.003671 7.993665 5.194093 5.300386 - 29 H 6.974245 7.068028 7.901546 4.319052 4.529616 - 30 H 6.238951 6.191258 7.213392 5.357577 5.395938 - 31 O 9.341706 9.693579 10.000639 2.865359 3.403882 - 32 H 8.441410 8.833263 9.077004 1.885593 2.465920 - 33 H 9.730349 10.060826 10.339573 3.274324 3.622843 - 34 O 2.774743 2.849654 1.856647 8.911245 8.274961 - 35 H 2.852029 2.585842 2.151083 9.111862 8.432803 - 36 H 3.445607 3.574605 2.512708 9.029071 8.346148 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.618627 0.000000 - 23 H 5.930743 0.990341 0.000000 - 24 H 7.210068 0.971663 1.561741 0.000000 - 25 O 5.358633 6.297123 6.396737 6.762692 0.000000 - 26 H 4.641418 6.668225 6.625174 7.169210 0.984879 - 27 H 6.176413 7.127453 7.289918 7.556029 0.970919 - 28 O 5.961059 2.864993 3.282855 3.273399 3.615289 - 29 H 5.071215 3.237444 3.375356 3.672810 3.105900 - 30 H 6.042079 1.883919 2.362840 2.363316 4.507128 - 31 O 3.477068 7.547155 7.265669 8.094510 2.864020 - 32 H 2.536185 6.969713 6.595352 7.554093 3.236734 - 33 H 3.850326 8.235292 7.954770 8.843922 3.388809 - 34 O 8.829151 7.656022 7.057599 8.216579 11.881966 - 35 H 9.131765 7.461638 6.970884 8.051792 11.775969 - 36 H 8.907843 8.361188 7.736864 8.973059 12.183182 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.553413 0.000000 - 28 O 4.195120 4.350739 0.000000 - 29 H 3.512722 3.952892 0.979327 0.000000 - 30 H 4.994271 5.290121 0.982285 1.547781 0.000000 - 31 O 1.882198 3.305338 5.527059 4.678348 6.143070 - 32 H 2.341779 3.882917 5.250650 4.360670 5.735457 - 33 H 2.447884 3.686201 6.215954 5.419707 6.835118 - 34 O 11.764364 12.802972 9.722335 9.669330 8.946967 - 35 H 11.725470 12.674251 9.520703 9.554797 8.743438 - 36 H 12.007709 13.093620 10.257363 10.152336 9.534071 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979932 0.000000 - 33 H 0.970823 1.553038 0.000000 - 34 O 11.585065 10.658552 11.837026 0.000000 - 35 H 11.676657 10.781463 11.915473 0.979942 0.000000 - 36 H 11.711810 10.781678 11.893639 0.969734 1.562110 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.50D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.772186 -0.558141 1.127778 - 2 1 0 2.798972 0.417347 1.027511 - 3 1 0 1.865070 -0.757326 1.415814 - 4 8 0 -0.508298 -0.821394 1.425120 - 5 1 0 -0.348947 0.009109 0.917529 - 6 1 0 -1.491280 -0.847929 1.428974 - 7 8 0 -0.912699 1.528902 -0.035865 - 8 1 0 -0.601304 1.518314 -0.955854 - 9 1 0 -1.867986 1.287512 -0.075189 - 10 8 0 -5.196962 0.062377 -2.213642 - 11 1 0 -4.928810 0.324357 -3.110286 - 12 1 0 -5.739413 -0.735895 -2.332528 - 13 8 0 -3.192360 -1.555156 2.082201 - 14 1 0 -3.540026 -0.881429 1.461216 - 15 1 0 -3.451703 -2.413571 1.710535 - 16 8 0 -3.528736 0.480878 0.140734 - 17 1 0 -3.784650 0.067246 -0.708949 - 18 1 0 -4.273518 1.111520 0.289005 - 19 8 0 2.944520 2.340419 0.791595 - 20 1 0 2.328999 2.657572 0.108950 - 21 1 0 2.698586 2.818119 1.602390 - 22 8 0 0.033371 -2.945824 -0.263037 - 23 1 0 -0.184293 -2.216224 0.370275 - 24 1 0 0.054609 -3.756469 0.272251 - 25 8 0 5.676232 -0.419307 -1.458272 - 26 1 0 5.739399 0.432121 -0.967285 - 27 1 0 6.546173 -0.538839 -1.872518 - 28 8 0 2.725396 -2.481546 -1.126540 - 29 1 0 3.037997 -1.770306 -0.530302 - 30 1 0 1.789635 -2.622593 -0.863210 - 31 8 0 5.677250 2.059023 -0.022830 - 32 1 0 4.741748 2.167589 0.247940 - 33 1 0 5.885009 2.841302 -0.558901 - 34 8 0 -5.905874 1.883822 -0.142391 - 35 1 0 -5.940859 1.459201 -1.024864 - 36 1 0 -6.005618 2.836847 -0.291322 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5410317 0.1465252 0.1338835 - Leave Link 202 at Mon Mar 18 18:23:49 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.8511139770 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3421 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.18D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 191 - GePol: Fraction of low-weight points (<1% of avg) = 5.58% - GePol: Cavity surface area = 421.741 Ang**2 - GePol: Cavity volume = 370.523 Ang**3 - Leave Link 301 at Mon Mar 18 18:23:49 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.48D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:23:50 2024, MaxMem= 13421772800 cpu: 10.4 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:23:50 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000545 0.000021 -0.000043 Ang= 0.06 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440320285906 - Leave Link 401 at Mon Mar 18 18:23:51 2024, MaxMem= 13421772800 cpu: 24.4 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35109723. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2917. - Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2778 1137. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2917. - Iteration 1 A^-1*A deviation from orthogonality is 1.26D-14 for 2600 2531. - E= -917.244528396508 - DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244528396508 IErMin= 1 ErrMin= 1.51D-04 - ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.10D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - RMSDP=2.24D-05 MaxDP=9.44D-04 OVMax= 1.33D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.24D-05 CP: 1.00D+00 - E= -917.244544615830 Delta-E= -0.000016219322 Rises=F Damp=F - DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244544615830 IErMin= 2 ErrMin= 4.77D-05 - ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.10D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.909D-01 0.909D+00 - Coeff: 0.909D-01 0.909D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.33D-06 MaxDP=2.71D-04 DE=-1.62D-05 OVMax= 3.84D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.26D-06 CP: 1.00D+00 1.02D+00 - E= -917.244544167190 Delta-E= 0.000000448641 Rises=F Damp=F - DIIS: error= 6.00D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244544615830 IErMin= 2 ErrMin= 4.77D-05 - ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 1.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.283D-01 0.580D+00 0.448D+00 - Coeff: -0.283D-01 0.580D+00 0.448D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.89D-06 MaxDP=1.45D-04 DE= 4.49D-07 OVMax= 1.67D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.15D-06 CP: 1.00D+00 1.05D+00 5.18D-01 - E= -917.244545477476 Delta-E= -0.000001310286 Rises=F Damp=F - DIIS: error= 2.60D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244545477476 IErMin= 4 ErrMin= 2.60D-06 - ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 1.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D-01 0.153D+00 0.132D+00 0.727D+00 - Coeff: -0.116D-01 0.153D+00 0.132D+00 0.727D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.06D-07 MaxDP=1.64D-05 DE=-1.31D-06 OVMax= 1.74D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.82D-07 CP: 1.00D+00 1.06D+00 5.34D-01 9.56D-01 - E= -917.244545480583 Delta-E= -0.000000003107 Rises=F Damp=F - DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244545480583 IErMin= 5 ErrMin= 1.78D-06 - ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 6.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.500D-02 0.523D-01 0.468D-01 0.415D+00 0.491D+00 - Coeff: -0.500D-02 0.523D-01 0.468D-01 0.415D+00 0.491D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.27D-07 MaxDP=8.24D-06 DE=-3.11D-09 OVMax= 9.06D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 9.17D-08 CP: 1.00D+00 1.06D+00 5.33D-01 9.92D-01 7.36D-01 - E= -917.244545482237 Delta-E= -0.000000001654 Rises=F Damp=F - DIIS: error= 2.97D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244545482237 IErMin= 6 ErrMin= 2.97D-07 - ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-11 BMatP= 2.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.222D-03-0.643D-02-0.569D-02 0.219D-01 0.170D+00 0.820D+00 - Coeff: 0.222D-03-0.643D-02-0.569D-02 0.219D-01 0.170D+00 0.820D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.89D-08 MaxDP=1.09D-06 DE=-1.65D-09 OVMax= 1.30D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.33D-08 CP: 1.00D+00 1.06D+00 5.34D-01 1.00D+00 7.87D-01 - CP: 8.43D-01 - E= -917.244545482308 Delta-E= -0.000000000072 Rises=F Damp=F - DIIS: error= 7.45D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244545482308 IErMin= 7 ErrMin= 7.45D-08 - ErrMax= 7.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 8.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.175D-03-0.411D-02-0.360D-02 0.680D-02 0.871D-01 0.453D+00 - Coeff-Com: 0.460D+00 - Coeff: 0.175D-03-0.411D-02-0.360D-02 0.680D-02 0.871D-01 0.453D+00 - Coeff: 0.460D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.86D-09 MaxDP=2.77D-07 DE=-7.16D-11 OVMax= 2.85D-07 - - Error on total polarization charges = 0.01813 - SCF Done: E(RB3LYP) = -917.244545482 A.U. after 7 cycles - NFock= 7 Conv=0.59D-08 -V/T= 2.0094 - KE= 9.086591603678D+02 PE=-3.815705553330D+03 EE= 1.163950733503D+03 - Leave Link 502 at Mon Mar 18 18:24:03 2024, MaxMem= 13421772800 cpu: 304.8 elap: 12.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:24:05 2024, MaxMem= 13421772800 cpu: 40.1 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:24:05 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:24:07 2024, MaxMem= 13421772800 cpu: 57.4 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.87986289D+00 4.30232825D+00-2.34418962D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002431673 -0.000888971 0.000000487 - 2 1 -0.001407756 0.000311821 0.000466841 - 3 1 -0.001099296 -0.000181010 -0.000811426 - 4 8 0.010144469 -0.000635314 0.004861973 - 5 1 -0.000446376 0.000254978 0.000007290 - 6 1 -0.013217178 0.002469331 -0.006413084 - 7 8 0.000995580 0.001016818 0.001585844 - 8 1 -0.000177019 -0.000655040 -0.000874990 - 9 1 -0.000417962 -0.000328693 -0.000441464 - 10 8 -0.000120079 -0.000187954 0.000248160 - 11 1 -0.000297554 0.000018885 -0.000200558 - 12 1 0.000426963 0.000408270 -0.000428342 - 13 8 0.000794300 0.000460317 0.000504314 - 14 1 0.002567018 -0.002538258 0.001657009 - 15 1 0.000451506 0.000311223 -0.000519678 - 16 8 -0.000023019 -0.000908773 0.000837224 - 17 1 0.000291206 -0.000206706 -0.000099476 - 18 1 0.000555110 0.000431805 -0.000325026 - 19 8 -0.000761400 -0.001110100 0.000716060 - 20 1 -0.000478134 0.000379530 -0.000363307 - 21 1 -0.000308380 0.001106297 0.000702403 - 22 8 -0.001460416 -0.000488656 -0.000192255 - 23 1 0.000158304 0.001098711 0.000004419 - 24 1 0.001326156 0.000314827 0.000396718 - 25 8 0.001981446 0.002096461 -0.001351224 - 26 1 -0.000690461 -0.000131968 0.000993297 - 27 1 -0.000328877 -0.001271771 -0.000655467 - 28 8 0.001978479 0.000467517 -0.000946802 - 29 1 -0.001533442 -0.001898651 0.000795101 - 30 1 -0.000985923 0.000380093 -0.000041399 - 31 8 -0.000591820 0.000640055 0.001637089 - 32 1 0.001465455 -0.000678551 -0.001789440 - 33 1 -0.000806908 -0.000309003 -0.000000026 - 34 8 -0.000612885 -0.000103060 0.000647268 - 35 1 -0.000081506 0.000195035 -0.000602089 - 36 1 0.000278728 0.000160507 -0.000005444 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013217178 RMS 0.002006685 - Leave Link 716 at Mon Mar 18 18:24:07 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004998722 RMS 0.000801156 - Search for a local minimum. - Step number 55 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .80116D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 49 52 53 55 54 - ITU= 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 1 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 - ITU= 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.08979 0.00000 0.00006 0.00060 0.00070 - Eigenvalues --- 0.00115 0.00333 0.00367 0.00450 0.00529 - Eigenvalues --- 0.00568 0.00623 0.00665 0.00683 0.00767 - Eigenvalues --- 0.00830 0.00839 0.00995 0.01110 0.01204 - Eigenvalues --- 0.01275 0.01404 0.01470 0.01724 0.01804 - Eigenvalues --- 0.01969 0.02270 0.02596 0.02663 0.02833 - Eigenvalues --- 0.03033 0.03527 0.03770 0.04061 0.04220 - Eigenvalues --- 0.04363 0.04646 0.04977 0.05020 0.05313 - Eigenvalues --- 0.05662 0.05952 0.06080 0.06714 0.06756 - Eigenvalues --- 0.07273 0.07591 0.07944 0.08246 0.08826 - Eigenvalues --- 0.09341 0.09526 0.09699 0.10781 0.11385 - Eigenvalues --- 0.12171 0.12952 0.13061 0.13629 0.14002 - Eigenvalues --- 0.14215 0.14911 0.15159 0.15637 0.15968 - Eigenvalues --- 0.16029 0.16131 0.16158 0.16450 0.17252 - Eigenvalues --- 0.18291 0.18448 0.19759 0.20963 0.23569 - Eigenvalues --- 0.31090 0.38256 0.41410 0.41755 0.42384 - Eigenvalues --- 0.44348 0.47207 0.48297 0.50019 0.50838 - Eigenvalues --- 0.51601 0.51884 0.52766 0.53141 0.53351 - Eigenvalues --- 0.53391 0.53410 0.53421 0.53825 0.54053 - Eigenvalues --- 0.55284 0.56072 0.60332 0.61029 0.61912 - Eigenvalues --- 0.68697 1.14486 - Eigenvalue 1 is -8.98D-02 should be greater than 0.000000 Eigenvector: - A8 A7 D26 D82 A66 - 1 0.59034 0.30551 0.28754 -0.26239 0.21683 - D19 A9 R5 D28 R4 - 1 -0.20371 0.20001 -0.17876 -0.14744 0.11127 - RFO step: Lambda=-8.98412891D-02 EMin=-8.97879185D-02 - I= 1 Eig= -8.98D-02 Dot1= 1.31D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.31D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.98D-05. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 105 Max:0.421163 RMS: 802.314 Conv:0.502660E-02 - Iteration 1 RMS(Cart)= 0.07095802 RMS(Int)= 0.03954238 - New curvilinear step failed, DQL= 5.26D+00 SP=-1.03D-01. - ITry= 1 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.254890 RMS: 401.157 Conv:0.251326E-02 - Iteration 1 RMS(Cart)= 0.03543021 RMS(Int)= 0.01972520 - SLEqS3 Cycle: 1081 Max:0.164628E-01 RMS:0.237758E-02 Conv:0.902722E-02 - SLEqS3 Cycle: 171 Max:0.398420E-01 RMS: 1448.63 Conv:0.902722E-02 - New curvilinear step failed, DQL= 5.42D+00 SP=-2.52D-02. - ITry= 2 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.116884 RMS: 200.580 Conv:0.125663E-02 - Iteration 1 RMS(Cart)= 0.01812871 RMS(Int)= 0.00985162 - SLEqS3 Cycle: 115 Max:0.137031E-01 RMS: 384.409 Conv:0.240406E-02 - New curvilinear step failed, DQL= 5.43D+00 SP=-1.21D-02. - ITry= 3 IFail=1 DXMaxC= 6.59D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.637570E-01 RMS: 100.289 Conv:0.628315E-03 - Iteration 1 RMS(Cart)= 0.00976223 RMS(Int)= 0.00492006 - SLEqS3 Cycle: 114 Max:0.697947E-02 RMS: 153.950 Conv:0.963718E-03 - New curvilinear step failed, DQL= 5.43D+00 SP=-1.19D-02. - ITry= 4 IFail=1 DXMaxC= 3.33D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 119 Max:0.316614E-01 RMS:0.513650E-02 Conv:0.314158E-03 - Iteration 1 RMS(Cart)= 0.00448713 RMS(Int)= 0.00246390 - SLEqS3 Cycle: 161 Max:0.394435E-02 RMS:0.868582E-03 Conv:0.132268E-03 - New curvilinear step failed, DQL= 5.44D+00 SP=-2.28D-03. - ITry= 5 IFail=1 DXMaxC= 1.68D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.154816E-01 RMS: 25.0724 Conv:0.157079E-03 - Iteration 1 RMS(Cart)= 0.00224993 RMS(Int)= 0.00123163 - SLEqS3 Cycle: 1081 Max:0.113051E-02 RMS:0.164980E-03 Conv:0.337255E-04 - SLEqS3 Cycle: 637 Max:0.141034E-01 RMS:0.252244E-02 Conv:0.337255E-04 - Iteration 2 RMS(Cart)= 0.00007910 RMS(Int)= 0.00123129 - SLEqS3 Cycle: 1081 Max:0.960423E-02 RMS:0.156684E-02 Conv:0.173602E-07 - SLEqS3 Cycle: 1081 Max:0.955195E-02 RMS:0.156371E-02 Conv:0.173602E-07 - Iteration 3 RMS(Cart)= 0.00291773 RMS(Int)= 0.00133463 - SLEqS3 Cycle: 44 Max:0.934385E-02 RMS: 90.5132 Conv:0.567107E-03 - Iteration 4 RMS(Cart)= 0.00049028 RMS(Int)= 0.00130811 - SLEqS3 Cycle: 29 Max:0.949829E-02 RMS:0.247711E-02 Conv:0.313135E-04 - Iteration 5 RMS(Cart)= 0.00061081 RMS(Int)= 0.00134231 - SLEqS3 Cycle: 29 Max:0.949845E-02 RMS:0.247010E-02 Conv:0.160991E-03 - Iteration 6 RMS(Cart)= 0.00001558 RMS(Int)= 0.00134256 - SLEqS3 Cycle: 1081 Max:0.154619E-01 RMS:0.247427E-02 Conv:0.112463E-06 - SLEqS3 Cycle: 1081 Max:0.154857E-01 RMS:0.248026E-02 Conv:0.112463E-06 - Iteration 7 RMS(Cart)= 0.00316920 RMS(Int)= 0.00123790 - New curvilinear step failed, DQL= 5.44D+00 SP=-6.08D-02. - ITry= 6 IFail=1 DXMaxC= 7.99D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 119 Max:0.765213E-02 RMS:0.128412E-02 Conv:0.785394E-04 - Iteration 1 RMS(Cart)= 0.00112701 RMS(Int)= 0.00061575 - SLEqS3 Cycle: 338 Max:0.784679E-02 RMS:0.126288E-02 Conv:0.856418E-05 - Iteration 2 RMS(Cart)= 0.00014929 RMS(Int)= 0.00061460 - SLEqS3 Cycle: 340 Max:0.882738E-03 RMS: 31.3844 Conv:0.196623E-03 - New curvilinear step failed, DQL= 5.44D+00 SP=-2.29D-02. - ITry= 7 IFail=1 DXMaxC= 4.26D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 134 Max:0.396798E-02 RMS:0.642760E-03 Conv:0.392697E-04 - Iteration 1 RMS(Cart)= 0.00060279 RMS(Int)= 0.00030760 - SLEqS3 Cycle: 124 Max:0.587284E-03 RMS:0.847101E-04 Conv:0.157499E-03 - New curvilinear step failed, DQL= 5.44D+00 SP=-4.16D-02. - ITry= 8 IFail=1 DXMaxC= 2.06D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 119 Max:0.196817E-02 RMS:0.321031E-03 Conv:0.196349E-04 - Iteration 1 RMS(Cart)= 0.00028078 RMS(Int)= 0.00015398 - SLEqS3 Cycle: 1081 Max:0.196613E-02 RMS:0.315470E-03 Conv:0.536938E-06 - SLEqS3 Cycle: 1081 Max:0.198022E-02 RMS:0.315856E-03 Conv:0.536938E-06 - New curvilinear step failed, DQL= 5.44D+00 SP=-2.53D-03. - ITry= 9 IFail=1 DXMaxC= 1.05D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 119 Max:0.980075E-03 RMS:0.160516E-03 Conv:0.981743E-05 - Iteration 1 RMS(Cart)= 0.00014045 RMS(Int)= 0.00007699 - SLEqS3 Cycle: 1081 Max:0.982923E-03 RMS:0.157701E-03 Conv:0.141072E-06 - SLEqS3 Cycle: 1081 Max:0.982752E-03 RMS:0.157677E-03 Conv:0.141072E-06 - Iteration 2 RMS(Cart)= 0.00002850 RMS(Int)= 0.00007679 - SLEqS3 Cycle: 1081 Max:0.991734E-03 RMS:0.158131E-03 Conv:0.136906E-05 - SLEqS3 Cycle: 134 Max:0.979114E-03 RMS:0.158260E-03 Conv:0.136906E-05 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007679 - ITry=10 IFail=0 DXMaxC= 5.42D-04 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85381 -0.00331 0.00000 0.01620 0.00002 1.85383 - R2 1.83751 -0.00066 0.00000 -0.02777 -0.00000 1.83750 - R3 3.91371 -0.00131 0.00000 0.01252 0.00002 3.91373 - R4 3.67164 -0.00183 0.00000 0.06676 0.00012 3.67177 - R5 4.48668 -0.00064 0.00000 -0.10726 -0.00000 4.48668 - R6 5.14805 -0.00037 0.00000 0.04620 -0.00001 5.14803 - R7 1.86383 0.00008 0.00000 -0.00057 0.00001 1.86384 - R8 1.85826 -0.00106 0.00000 -0.00917 0.00000 1.85826 - R9 3.36097 0.00056 0.00000 -0.02429 -0.00001 3.36096 - R10 4.19472 0.00042 0.00000 -0.05605 -0.00005 4.19466 - R11 3.87257 0.00143 0.00000 0.00000 -0.00000 3.87256 - R12 5.20156 0.00087 0.00000 -0.00196 -0.00001 5.20155 - R13 1.83553 -0.00120 0.00000 -0.00158 -0.00000 1.83552 - R14 1.86345 0.00030 0.00000 0.01538 -0.00002 1.86343 - R15 7.61102 -0.00031 0.00000 0.05595 0.00006 7.61108 - R16 6.27275 0.00033 0.00000 0.03858 0.00006 6.27281 - R17 1.83655 -0.00032 0.00000 0.00005 0.00000 1.83655 - R18 1.83763 -0.00047 0.00000 -0.00304 -0.00001 1.83763 - R19 3.89978 -0.00033 0.00000 0.00231 0.00000 3.89978 - R20 3.74036 0.00000 0.00000 -0.00374 -0.00001 3.74036 - R21 4.84338 -0.00024 0.00000 -0.00411 -0.00001 4.84338 - R22 1.85193 -0.00089 0.00000 0.00038 0.00000 1.85194 - R23 1.83437 -0.00075 0.00000 -0.00055 -0.00000 1.83437 - R24 4.58388 -0.00020 0.00000 0.05172 0.00010 4.58398 - R25 1.85014 -0.00031 0.00000 -0.00171 -0.00001 1.85014 - R26 1.86538 0.00020 0.00000 0.00468 0.00001 1.86538 - R27 4.06496 -0.00039 0.00000 0.00052 -0.00000 4.06496 - R28 1.83747 -0.00045 0.00000 0.00384 -0.00001 1.83746 - R29 1.83806 -0.00079 0.00000 -0.00068 -0.00000 1.83806 - R30 3.56325 -0.00020 0.00000 -0.01900 -0.00003 3.56322 - R31 4.79270 -0.00021 0.00000 -0.00607 -0.00001 4.79268 - R32 1.87147 0.00020 0.00000 -0.00267 -0.00001 1.87147 - R33 1.83618 -0.00139 0.00000 -0.00298 -0.00001 1.83617 - R34 1.86115 -0.00121 0.00000 0.00277 0.00001 1.86116 - R35 1.83477 -0.00142 0.00000 -0.00895 -0.00002 1.83475 - R36 6.83191 0.00099 0.00000 0.01113 0.00002 6.83193 - R37 5.86930 -0.00000 0.00000 -0.00990 -0.00002 5.86928 - R38 1.85066 -0.00216 0.00000 0.01962 0.00004 1.85070 - R39 1.85625 -0.00020 0.00000 0.00120 0.00000 1.85625 - R40 1.85180 0.00087 0.00000 -0.00260 -0.00000 1.85180 - R41 1.83459 -0.00084 0.00000 -0.00770 -0.00002 1.83457 - R42 1.85182 -0.00066 0.00000 0.00087 0.00000 1.85182 - R43 1.83253 0.00026 0.00000 0.00357 0.00001 1.83254 - A1 1.83324 -0.00022 0.00000 -0.05556 -0.00005 1.83319 - A2 2.09056 -0.00289 0.00000 -0.01269 -0.00001 2.09055 - A3 1.81007 0.00313 0.00000 0.04947 0.00007 1.81014 - A4 3.09004 -0.00228 0.00000 0.03574 0.00005 3.09009 - A5 2.79119 -0.00054 0.00000 -0.03969 -0.00000 2.79119 - A6 2.34312 -0.00041 0.00000 -0.00721 0.00003 2.34315 - A7 1.38346 0.00073 0.00000 0.18331 0.00005 1.38351 - A8 3.14159 0.00181 0.00000 0.35421 0.00000 3.14159 - A9 1.75813 0.00082 0.00000 0.12000 -0.00005 1.75809 - A10 1.73480 0.00036 0.00000 0.01009 0.00000 1.73480 - A11 2.21999 0.00095 0.00000 0.05827 -0.00006 2.21994 - A12 3.12569 0.00001 0.00000 0.00154 0.00000 3.12570 - A13 2.38193 0.00016 0.00000 -0.01808 -0.00004 2.38190 - A14 0.76011 -0.00016 0.00000 0.01777 0.00004 0.76015 - A15 1.84433 0.00039 0.00000 0.00790 -0.00002 1.84431 - A16 1.46033 0.00024 0.00000 0.01098 0.00002 1.46034 - A17 2.96989 -0.00066 0.00000 -0.02010 0.00000 2.96989 - A18 1.54623 -0.00008 0.00000 -0.01247 -0.00002 1.54622 - A19 1.00060 0.00012 0.00000 -0.05906 -0.00006 1.00054 - A20 1.83631 0.00002 0.00000 0.00057 0.00000 1.83631 - A21 2.07515 -0.00006 0.00000 0.00091 0.00000 2.07515 - A22 2.05735 0.00014 0.00000 -0.00013 0.00000 2.05735 - A23 2.06331 -0.00010 0.00000 -0.00263 -0.00001 2.06330 - A24 1.38740 -0.00008 0.00000 -0.00016 -0.00000 1.38740 - A25 1.84476 0.00012 0.00000 -0.00014 0.00000 1.84476 - A26 1.23082 -0.00015 0.00000 0.01407 0.00003 1.23085 - A27 1.85592 -0.00002 0.00000 -0.02028 -0.00004 1.85587 - A28 2.93299 -0.00053 0.00000 -0.01104 -0.00002 2.93297 - A29 1.97763 0.00014 0.00000 0.00675 0.00001 1.97764 - A30 2.49246 -0.00018 0.00000 -0.01141 -0.00002 2.49244 - A31 1.77527 0.00005 0.00000 0.00184 0.00001 1.77528 - A32 2.51952 0.00017 0.00000 0.00000 0.00000 2.51952 - A33 0.82240 0.00014 0.00000 0.01219 0.00002 0.82242 - A34 2.29474 -0.00017 0.00000 -0.00410 -0.00001 2.29473 - A35 2.20974 -0.00019 0.00000 -0.00414 -0.00001 2.20973 - A36 1.32201 -0.00023 0.00000 0.05633 0.00003 1.32205 - A37 1.93977 -0.00012 0.00000 0.03460 0.00001 1.93979 - A38 1.94545 0.00006 0.00000 -0.01150 -0.00002 1.94543 - A39 1.58648 -0.00027 0.00000 -0.03342 -0.00001 1.58647 - A40 0.81651 -0.00004 0.00000 -0.02438 -0.00002 0.81649 - A41 1.59886 0.00049 0.00000 -0.00089 0.00000 1.59887 - A42 2.55914 -0.00100 0.00000 -0.01002 -0.00002 2.55912 - A43 1.83898 0.00023 0.00000 -0.00058 0.00001 1.83898 - A44 2.01622 -0.00051 0.00000 0.00086 -0.00001 2.01621 - A45 2.30782 0.00001 0.00000 0.02958 0.00003 2.30785 - A46 1.84122 0.00034 0.00000 -0.00365 -0.00001 1.84121 - A47 2.06533 -0.00013 0.00000 0.02539 0.00004 2.06537 - A48 1.83554 0.00008 0.00000 0.00032 0.00000 1.83554 - A49 2.09409 -0.00020 0.00000 0.00401 0.00001 2.09410 - A50 1.85623 0.00029 0.00000 0.00366 0.00001 1.85623 - A51 2.34654 0.00008 0.00000 -0.00532 -0.00001 2.34653 - A52 2.55894 -0.00038 0.00000 -0.00791 -0.00002 2.55893 - A53 2.65527 0.00006 0.00000 0.01062 0.00002 2.65529 - A54 1.81847 0.00107 0.00000 0.02723 0.00005 1.81853 - A55 1.66457 -0.00500 0.00000 0.01595 0.00003 1.66460 - A56 2.62910 0.00338 0.00000 -0.02305 -0.00004 2.62906 - A57 1.84170 -0.00003 0.00000 0.00488 0.00001 1.84171 - A58 3.11895 -0.00027 0.00000 0.00480 0.00001 3.11896 - A59 2.80858 0.00022 0.00000 0.00222 0.00000 2.80858 - A60 1.85862 -0.00010 0.00000 0.00151 0.00000 1.85863 - A61 1.53225 0.00005 0.00000 0.00230 0.00000 1.53225 - A62 2.55573 -0.00006 0.00000 -0.00190 -0.00000 2.55573 - A63 1.68331 -0.00003 0.00000 0.00066 0.00000 1.68331 - A64 2.54591 -0.00010 0.00000 -0.00109 -0.00000 2.54591 - A65 1.03831 -0.00010 0.00000 -0.00483 -0.00001 1.03830 - A66 3.49293 0.00118 0.00000 0.13010 -0.00004 3.49289 - A67 3.19953 0.00045 0.00000 0.04031 -0.00005 3.19948 - A68 1.94700 0.00001 0.00000 0.05593 0.00003 1.94702 - A69 3.07857 -0.00033 0.00000 -0.00170 0.00006 3.07863 - D1 -3.03910 0.00001 0.00000 0.00024 0.00000 -3.03910 - D2 -1.01664 0.00222 0.00000 0.01409 0.00005 -1.01659 - D3 0.96361 -0.00091 0.00000 -0.00446 -0.00002 0.96359 - D4 2.07268 -0.00124 0.00000 -0.03222 0.00005 2.07273 - D5 -1.24433 0.00091 0.00000 0.01258 -0.00002 -1.24434 - D6 -0.13525 0.00058 0.00000 -0.01517 0.00005 -0.13520 - D7 0.90645 -0.00110 0.00000 -0.00961 -0.00004 0.90640 - D8 -2.15803 -0.00055 0.00000 0.01775 0.00000 -2.15802 - D9 2.94097 -0.00061 0.00000 -0.05016 -0.00006 2.94091 - D10 -0.12351 -0.00006 0.00000 -0.02281 -0.00001 -0.12352 - D11 2.51278 0.00015 0.00000 -0.01434 -0.00001 2.51277 - D12 1.96896 0.00034 0.00000 -0.00302 0.00000 1.96896 - D13 -2.26844 0.00059 0.00000 0.01110 0.00001 -2.26844 - D14 -0.08892 0.00104 0.00000 0.00324 0.00002 -0.08890 - D15 -0.46976 0.00048 0.00000 0.05103 0.00006 -0.46970 - D16 0.07309 0.00026 0.00000 0.01504 0.00002 0.07311 - D17 0.42359 0.00013 0.00000 0.02398 0.00008 0.42368 - D18 3.05033 0.00078 0.00000 0.06402 -0.00001 3.05032 - D19 -0.09126 -0.00017 0.00000 -0.12223 -0.00001 -0.09127 - D20 -1.93116 0.00017 0.00000 0.01166 0.00002 -1.93114 - D21 -0.34045 0.00009 0.00000 -0.00405 -0.00001 -0.34046 - D22 -1.38831 0.00013 0.00000 0.01037 -0.00002 -1.38833 - D23 0.20240 0.00005 0.00000 -0.00535 -0.00005 0.20236 - D24 2.94788 0.00011 0.00000 -0.04557 -0.00005 2.94783 - D25 -1.74459 0.00004 0.00000 -0.06128 -0.00008 -1.74467 - D26 -1.50925 0.00055 0.00000 0.17252 0.00004 -1.50921 - D27 1.01762 0.00006 0.00000 0.01638 0.00003 1.01764 - D28 3.06260 0.00098 0.00000 -0.08847 -0.00007 3.06254 - D29 -1.55910 0.00035 0.00000 -0.00833 -0.00002 -1.55912 - D30 1.37091 -0.00018 0.00000 -0.01742 -0.00003 1.37088 - D31 3.11664 0.00043 0.00000 0.00959 0.00002 3.11666 - D32 -0.23652 -0.00011 0.00000 0.00050 0.00000 -0.23652 - D33 1.54293 0.00002 0.00000 0.00336 0.00000 1.54294 - D34 -1.96522 0.00014 0.00000 -0.00810 -0.00002 -1.96524 - D35 -1.62173 0.00003 0.00000 0.00601 0.00001 -1.62172 - D36 1.15330 0.00015 0.00000 -0.00545 -0.00001 1.15329 - D37 3.05166 0.00027 0.00000 0.01194 0.00001 3.05166 - D38 -0.14479 0.00006 0.00000 0.00486 0.00001 -0.14479 - D39 2.00877 -0.00069 0.00000 0.01119 0.00005 2.00882 - D40 -0.80820 -0.00070 0.00000 0.01599 0.00006 -0.80814 - D41 -1.67593 -0.00030 0.00000 -0.01425 -0.00001 -1.67594 - D42 0.74191 -0.00009 0.00000 -0.00612 -0.00001 0.74191 - D43 2.65682 -0.00025 0.00000 0.00142 0.00001 2.65683 - D44 -0.46940 -0.00037 0.00000 0.02418 0.00004 -0.46936 - D45 1.15155 -0.00025 0.00000 -0.01777 -0.00002 1.15153 - D46 -2.71379 -0.00004 0.00000 -0.00964 -0.00002 -2.71381 - D47 -0.79889 -0.00020 0.00000 -0.00210 -0.00000 -0.79889 - D48 2.35808 -0.00033 0.00000 0.02066 0.00003 2.35811 - D49 0.93100 -0.00026 0.00000 -0.00001 -0.00000 0.93099 - D50 2.02094 0.00012 0.00000 -0.00063 -0.00000 2.02094 - D51 -2.00169 -0.00003 0.00000 -0.00170 -0.00000 -2.00170 - D52 -0.00635 0.00001 0.00000 -0.00045 -0.00000 -0.00635 - D53 -2.05509 0.00009 0.00000 -0.00223 -0.00000 -2.05509 - D54 -2.27004 0.00001 0.00000 0.00293 0.00001 -2.27003 - D55 -0.00867 -0.00001 0.00000 -0.00130 -0.00000 -0.00867 - D56 -0.22362 -0.00009 0.00000 0.00387 0.00001 -0.22361 - D57 -1.98557 0.00002 0.00000 -0.01504 -0.00003 -1.98560 - D58 2.95918 0.00010 0.00000 0.00153 0.00000 2.95919 - D59 0.66159 0.00016 0.00000 0.00187 0.00000 0.66159 - D60 2.50089 0.00007 0.00000 0.00660 0.00001 2.50090 - D61 1.93472 -0.00010 0.00000 -0.01406 -0.00003 1.93469 - D62 -2.50917 -0.00018 0.00000 -0.00933 -0.00002 -2.50919 - D63 2.94745 0.00002 0.00000 -0.00674 -0.00001 2.94744 - D64 0.02896 -0.00000 0.00000 0.00353 0.00001 0.02897 - D65 -0.81266 -0.00019 0.00000 0.00668 0.00001 -0.81265 - D66 -2.83478 -0.00014 0.00000 0.00512 0.00001 -2.83477 - D67 1.98610 -0.00006 0.00000 -0.00308 -0.00001 1.98609 - D68 -0.03602 -0.00001 0.00000 -0.00463 -0.00001 -0.03603 - D69 -1.04198 -0.00000 0.00000 -0.00830 -0.00002 -1.04200 - D70 -0.72901 -0.00006 0.00000 -0.00807 -0.00002 -0.72903 - D71 1.96229 -0.00007 0.00000 -0.00582 -0.00001 1.96228 - D72 0.03420 0.00001 0.00000 0.00456 0.00001 0.03421 - D73 0.34717 -0.00004 0.00000 0.00479 0.00001 0.34718 - D74 3.03848 -0.00006 0.00000 0.00704 0.00001 3.03849 - D75 0.49029 -0.00011 0.00000 0.01358 0.00000 0.49030 - D76 -0.26861 0.00021 0.00000 -0.00396 -0.00000 -0.26862 - D77 -1.61937 -0.00025 0.00000 0.00873 0.00001 -1.61935 - D78 2.26576 -0.00075 0.00000 -0.00691 -0.00001 2.26576 - D79 -0.46053 -0.00009 0.00000 0.03014 0.00003 -0.46051 - D80 -1.59363 0.00011 0.00000 -0.03063 -0.00003 -1.59366 - D81 -2.45071 0.00031 0.00000 0.00850 0.00002 -2.45069 - D82 1.67961 -0.00092 0.00000 -0.15743 -0.00001 1.67961 - D83 0.26965 -0.00011 0.00000 0.03252 0.00006 0.26971 - D84 -3.02004 -0.00046 0.00000 0.02229 0.00004 -3.02000 - D85 -0.25992 0.00004 0.00000 0.00202 0.00000 -0.25992 - D86 2.53616 0.00010 0.00000 -0.01705 -0.00003 2.53613 - D87 0.19358 -0.00072 0.00000 -0.01341 -0.00002 0.19356 - D88 -3.09580 0.00026 0.00000 0.00784 0.00002 -3.09579 - D89 -1.59527 -0.00059 0.00000 0.01752 0.00003 -1.59524 - D90 2.43558 0.00002 0.00000 0.00142 0.00000 2.43559 - D91 3.06569 -0.00022 0.00000 -0.00097 -0.00000 3.06569 - D92 2.18559 -0.00009 0.00000 0.00670 0.00001 2.18561 - Item Value Threshold Converged? - Maximum Force 0.004999 0.000450 NO - RMS Force 0.000801 0.000300 NO - Maximum Displacement 0.000542 0.001800 YES - RMS Displacement 0.000160 0.001200 YES - Predicted change in Energy=-5.245056D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:24:15 2024, MaxMem= 13421772800 cpu: 121.5 elap: 8.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.532759 3.658602 -1.021682 - 2 1 0 -0.595504 3.751329 -1.296140 - 3 1 0 -1.756149 2.728663 -1.197193 - 4 8 0 -1.639861 0.357982 -1.138759 - 5 1 0 -0.694384 0.592106 -0.983683 - 6 1 0 -1.591698 -0.623887 -1.114556 - 7 8 0 1.109331 0.168763 -0.661759 - 8 1 0 1.420004 0.520036 0.188857 - 9 1 0 0.972868 -0.797078 -0.517212 - 10 8 0 0.891023 -4.096593 1.984772 - 11 1 0 1.448144 -3.772267 2.712052 - 12 1 0 0.238435 -4.682432 2.404941 - 13 8 0 -2.361374 -2.393956 -1.422966 - 14 1 0 -1.480208 -2.670028 -1.094735 - 15 1 0 -2.996445 -2.689956 -0.751150 - 16 8 0 0.271967 -2.513181 -0.383935 - 17 1 0 0.226512 -2.756106 0.563408 - 18 1 0 0.855716 -3.222601 -0.744991 - 19 8 0 1.259547 4.028234 -1.803499 - 20 1 0 1.854290 3.465329 -1.279221 - 21 1 0 1.416564 3.776577 -2.729827 - 22 8 0 -3.013823 0.840051 1.214176 - 23 1 0 -2.559548 0.640563 0.357082 - 24 1 0 -3.964873 0.785885 1.022619 - 25 8 0 -0.656547 6.679332 1.269224 - 26 1 0 -0.057731 6.773835 0.493027 - 27 1 0 -0.677772 7.557799 1.682156 - 28 8 0 -2.464641 3.592427 1.790957 - 29 1 0 -2.053567 3.922051 0.965435 - 30 1 0 -2.622953 2.638708 1.617054 - 31 8 0 1.098026 6.771710 -0.992685 - 32 1 0 1.167631 5.833658 -1.267414 - 33 1 0 2.005934 7.052314 -0.794076 - 34 8 0 1.854068 -4.781811 -0.606231 - 35 1 0 1.794045 -4.803694 0.371627 - 36 1 0 2.798275 -4.814383 -0.824873 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981006 0.000000 - 3 H 0.972365 1.550075 0.000000 - 4 O 3.304432 3.553907 2.374250 0.000000 - 5 H 3.179263 3.176176 2.395372 0.986302 0.000000 - 6 H 4.283901 4.490867 3.357598 0.983348 1.516885 - 7 O 4.391943 4.017920 3.879530 2.796675 1.880489 - 8 H 4.476026 4.087633 4.109393 3.339401 2.418817 - 9 H 5.136705 4.873861 4.510073 2.923497 2.219720 - 10 O 8.663517 8.635047 7.982264 6.000421 5.771407 - 11 H 8.834273 8.766220 8.234791 6.436108 6.107098 - 12 H 9.189762 9.247799 8.478093 6.441396 6.338271 - 13 O 6.122180 6.395225 5.163186 2.859111 3.447955 - 14 H 6.329270 6.485144 5.406709 3.032536 3.357287 - 15 H 6.520717 6.895773 5.576622 3.358643 4.015656 - 16 O 6.461785 6.389735 5.679047 3.531066 3.307014 - 17 H 6.837837 6.817649 6.092072 4.009771 3.801587 - 18 H 7.289192 7.144613 6.514896 4.382184 4.124533 - 19 O 2.923156 1.943014 3.339299 4.724320 4.036944 - 20 H 3.402320 2.466490 3.685740 4.678080 3.852076 - 21 H 3.410306 2.470732 3.676031 4.853867 4.200711 - 22 O 3.890609 4.541530 3.311087 2.767031 3.204974 - 23 H 3.473305 4.033296 2.724221 1.778543 2.297572 - 24 H 4.283322 5.052044 3.685161 3.203175 3.841731 - 25 O 3.891119 3.893331 4.785408 6.835551 6.490866 - 26 H 3.764934 3.553289 4.701583 6.806543 6.387470 - 27 H 4.821357 4.833863 5.724867 7.792338 7.458408 - 28 O 2.963735 3.612353 3.190155 4.441298 4.453579 - 29 H 2.071058 2.696260 2.487889 4.159492 4.090840 - 30 H 3.031771 3.719566 2.946086 3.709809 3.830377 - 31 O 4.075943 3.476037 4.953218 6.975190 6.434308 - 32 H 3.476113 2.728656 4.265491 6.154802 5.569692 - 33 H 4.908303 4.232736 5.745410 7.630512 7.004424 - 34 O 9.104052 8.904541 8.354048 6.237676 5.959535 - 35 H 9.198880 9.037689 8.473575 6.380900 6.094572 - 36 H 9.517776 9.225575 8.819236 6.822678 6.438478 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.851118 0.000000 - 8 H 3.475312 0.971317 0.000000 - 9 H 2.638903 0.986085 1.559889 0.000000 - 10 O 5.275360 5.024444 4.981807 4.141669 0.000000 - 11 H 5.813422 5.198953 4.979074 4.416536 0.971859 - 12 H 5.675212 5.804928 5.776920 4.916741 0.972429 - 13 O 1.954651 4.380954 5.038665 3.806255 5.008966 - 14 H 2.049272 3.866770 4.498372 3.139913 4.140192 - 15 H 2.524682 5.003764 5.540098 4.403766 4.957449 - 16 O 2.752542 2.823329 3.293401 1.858503 2.915681 - 17 H 3.266161 3.291695 3.506824 2.358511 2.063675 - 18 H 3.588834 3.401851 3.898439 2.439010 2.866481 - 19 O 5.499679 4.027612 4.037658 5.002035 8.972159 - 20 H 5.350106 3.435633 3.319429 4.418787 8.292419 - 21 H 5.569814 4.169847 4.373075 5.100084 9.191868 - 22 O 3.096538 4.579318 4.562072 4.644523 6.341301 - 23 H 2.168246 3.836836 3.984929 3.912693 6.082472 - 24 H 3.490979 5.381961 5.455523 5.409078 6.952988 - 25 O 7.739117 7.016733 6.589096 7.857675 10.909975 - 26 H 7.724226 6.806067 6.433212 7.707233 11.013249 - 27 H 8.694645 7.955220 7.494045 8.795783 11.763399 - 28 O 5.194357 5.523637 5.205456 6.034225 8.391608 - 29 H 5.020482 5.170963 4.923664 5.798942 8.602808 - 30 H 4.378322 5.022306 4.782679 5.411990 7.605756 - 31 O 7.870472 6.611245 6.370489 7.584741 11.270675 - 32 H 7.024041 5.697478 5.515342 6.675882 10.452900 - 33 H 8.483497 6.942959 6.631751 7.921921 11.543966 - 34 O 5.424023 5.006585 5.378677 4.081977 2.847854 - 35 H 5.580572 5.124651 5.339983 4.185373 1.979312 - 36 H 6.075856 5.264112 5.602081 4.423291 3.470870 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544705 0.000000 - 13 O 5.788830 5.162268 0.000000 - 14 H 4.927658 4.387623 0.980003 0.000000 - 15 H 5.737555 4.939162 0.970705 1.554806 0.000000 - 16 O 3.543138 3.533355 2.833423 1.897355 3.293723 - 17 H 2.672385 2.664980 3.282376 2.381123 3.481364 - 18 H 3.550247 3.526218 3.390572 2.425737 3.888817 - 19 O 9.015187 9.727761 7.382439 7.271542 8.022156 - 20 H 8.275145 9.086806 7.219675 6.985379 7.854682 - 21 H 9.305917 9.965373 7.352291 7.254208 8.075015 - 22 O 6.589861 6.518660 4.223625 4.472550 4.040267 - 23 H 6.409412 6.352693 3.523656 3.772633 3.537148 - 24 H 7.275416 7.034280 4.320125 4.753954 4.020644 - 25 O 10.758597 11.453407 9.616594 9.678701 9.866134 - 26 H 10.881728 11.618484 9.645008 9.681476 9.987360 - 27 H 11.573703 12.295735 10.560006 10.628428 10.784883 - 28 O 8.390294 8.726791 6.795348 6.965248 6.798048 - 29 H 8.632218 9.020120 6.759523 6.930263 6.895964 - 30 H 7.672904 7.899835 5.885393 6.069789 5.843162 - 31 O 11.181374 11.978319 9.806224 9.787958 10.312427 - 32 H 10.401377 11.177555 8.953865 8.908061 9.500424 - 33 H 11.391911 12.290729 10.425972 10.332837 10.951597 - 34 O 3.492128 3.418669 4.913131 3.976891 5.284348 - 35 H 2.580907 2.563004 5.127857 4.174145 5.355121 - 36 H 3.926665 4.123334 5.730459 4.793380 6.172309 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.979049 0.000000 - 18 H 0.987117 1.524934 0.000000 - 19 O 6.766136 7.259248 7.338810 0.000000 - 20 H 6.248829 6.689633 6.783138 0.972342 0.000000 - 21 H 6.809873 7.411988 7.296754 0.972660 1.546847 - 22 O 4.959288 4.884221 5.942795 6.126383 6.066929 - 23 H 4.302637 4.397961 5.272820 5.543457 5.489878 - 24 H 5.550949 5.506748 6.513868 6.767151 6.807389 - 25 O 9.386020 9.502918 10.217254 4.487913 4.809230 - 26 H 9.334154 9.534438 10.114139 3.814129 4.212232 - 27 H 10.324504 10.413739 11.156148 5.325488 5.650611 - 28 O 7.035455 7.003788 7.993773 5.194191 5.300501 - 29 H 6.974318 7.068109 7.901616 4.319144 4.529727 - 30 H 6.239109 6.191416 7.213552 5.357684 5.396055 - 31 O 9.341422 9.693309 10.000316 2.865339 3.403850 - 32 H 8.441118 8.832987 9.076676 1.885575 2.465892 - 33 H 9.730034 10.060527 10.339211 3.274307 3.622819 - 34 O 2.774732 2.849645 1.856636 8.910881 8.274553 - 35 H 2.852025 2.585838 2.151082 9.111522 8.432419 - 36 H 3.445604 3.574604 2.512704 9.028691 8.345728 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.618661 0.000000 - 23 H 5.930688 0.990339 0.000000 - 24 H 7.210059 0.971660 1.561728 0.000000 - 25 O 5.358748 6.297379 6.396886 6.763028 0.000000 - 26 H 4.641540 6.668457 6.625300 7.169503 0.984882 - 27 H 6.176526 7.127711 7.290066 7.556377 0.970910 - 28 O 5.961137 2.865283 3.283064 3.273792 3.615300 - 29 H 5.071286 3.237697 3.375540 3.673131 3.105890 - 30 H 6.042170 1.884212 2.363077 2.363695 4.507148 - 31 O 3.477061 7.547325 7.265720 8.094720 2.864139 - 32 H 2.536178 6.969860 6.595384 7.554261 3.236869 - 33 H 3.850317 8.235487 7.954832 8.844154 3.388972 - 34 O 8.828764 7.656081 7.057628 8.216596 11.881848 - 35 H 9.131406 7.461726 6.970935 8.051852 11.775865 - 36 H 8.907444 8.361269 7.736906 8.973092 12.183042 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.553408 0.000000 - 28 O 4.195139 4.350737 0.000000 - 29 H 3.512720 3.952868 0.979347 0.000000 - 30 H 4.994304 5.290125 0.982286 1.547829 0.000000 - 31 O 1.882318 3.305476 5.527124 4.678390 6.143137 - 32 H 2.341922 3.883058 5.250729 4.360731 5.735537 - 33 H 2.448041 3.686397 6.216049 5.419777 6.835208 - 34 O 11.764195 12.802847 9.722429 9.669382 8.947112 - 35 H 11.725315 12.674142 9.520807 9.554861 8.743587 - 36 H 12.007515 13.093471 10.257451 10.152381 9.534216 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979930 0.000000 - 33 H 0.970815 1.553037 0.000000 - 34 O 11.584679 10.658168 11.836590 0.000000 - 35 H 11.676292 10.781100 11.915062 0.979943 0.000000 - 36 H 11.711386 10.781262 11.893159 0.969738 1.562115 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 9.75D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.772207 -0.558289 1.127741 - 2 1 0 2.798943 0.417220 1.027543 - 3 1 0 1.865092 -0.757489 1.415763 - 4 8 0 -0.508275 -0.821542 1.425067 - 5 1 0 -0.348964 0.008981 0.917482 - 6 1 0 -1.491258 -0.848071 1.428919 - 7 8 0 -0.912883 1.528692 -0.035783 - 8 1 0 -0.601495 1.518223 -0.955776 - 9 1 0 -1.868140 1.287243 -0.075144 - 10 8 0 -5.196842 0.062614 -2.213706 - 11 1 0 -4.928673 0.324653 -3.110328 - 12 1 0 -5.739310 -0.735633 -2.332655 - 13 8 0 -3.192369 -1.555333 2.082114 - 14 1 0 -3.540002 -0.881564 1.461154 - 15 1 0 -3.451748 -2.413720 1.710413 - 16 8 0 -3.528631 0.480888 0.140718 - 17 1 0 -3.784547 0.067328 -0.708995 - 18 1 0 -4.273399 1.111541 0.289036 - 19 8 0 2.944307 2.340394 0.791795 - 20 1 0 2.328755 2.657560 0.109190 - 21 1 0 2.698338 2.817981 1.602645 - 22 8 0 0.033357 -2.946031 -0.263023 - 23 1 0 -0.184271 -2.216382 0.370240 - 24 1 0 0.054542 -3.756634 0.272327 - 25 8 0 5.676287 -0.419064 -1.458326 - 26 1 0 5.739400 0.432341 -0.967288 - 27 1 0 6.546233 -0.538523 -1.872562 - 28 8 0 2.725586 -2.481538 -1.126735 - 29 1 0 3.038162 -1.770311 -0.530436 - 30 1 0 1.789826 -2.622680 -0.863451 - 31 8 0 5.677022 2.059307 -0.022718 - 32 1 0 4.741520 2.167766 0.248087 - 33 1 0 5.884717 2.841663 -0.558688 - 34 8 0 -5.905713 1.883924 -0.142327 - 35 1 0 -5.940707 1.459369 -1.024834 - 36 1 0 -6.005432 2.836966 -0.291184 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5409969 0.1465291 0.1338854 - Leave Link 202 at Mon Mar 18 18:24:15 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.8506504138 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3421 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.10D-08 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 191 - GePol: Fraction of low-weight points (<1% of avg) = 5.58% - GePol: Cavity surface area = 421.742 Ang**2 - GePol: Cavity volume = 370.524 Ang**3 - Leave Link 301 at Mon Mar 18 18:24:15 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.48D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:24:16 2024, MaxMem= 13421772800 cpu: 10.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:24:16 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000032 0.000004 -0.000007 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:24:16 2024, MaxMem= 13421772800 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35109723. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2734. - Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3034 1004. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2174. - Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2611 2531. - E= -917.244544883502 - DIIS: error= 3.52D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244544883502 IErMin= 1 ErrMin= 3.52D-06 - ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 9.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - RMSDP=6.89D-07 MaxDP=2.35D-05 OVMax= 2.05D-05 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.89D-07 CP: 1.00D+00 - E= -917.244544898000 Delta-E= -0.000000014498 Rises=F Damp=F - DIIS: error= 5.74D-07 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244544898000 IErMin= 2 ErrMin= 5.74D-07 - ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 9.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.687D-02 0.993D+00 - Coeff: 0.687D-02 0.993D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=4.83D-06 DE=-1.45D-08 OVMax= 5.95D-06 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.13D-07 CP: 1.00D+00 1.04D+00 - E= -917.244544897847 Delta-E= 0.000000000154 Rises=F Damp=F - DIIS: error= 9.32D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244544898000 IErMin= 2 ErrMin= 5.74D-07 - ErrMax= 9.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 3.50D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.318D-01 0.610D+00 0.422D+00 - Coeff: -0.318D-01 0.610D+00 0.422D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.91D-08 MaxDP=3.54D-06 DE= 1.54D-10 OVMax= 3.89D-06 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.59D-08 CP: 1.00D+00 1.06D+00 5.96D-01 - E= -917.244544898351 Delta-E= -0.000000000505 Rises=F Damp=F - DIIS: error= 9.95D-08 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244544898351 IErMin= 4 ErrMin= 9.95D-08 - ErrMax= 9.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 3.50D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-01 0.149D+00 0.137D+00 0.726D+00 - Coeff: -0.123D-01 0.149D+00 0.137D+00 0.726D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=8.33D-09 MaxDP=3.23D-07 DE=-5.05D-10 OVMax= 4.23D-07 - - Error on total polarization charges = 0.01813 - SCF Done: E(RB3LYP) = -917.244544898 A.U. after 4 cycles - NFock= 4 Conv=0.83D-08 -V/T= 2.0094 - KE= 9.086591650778D+02 PE=-3.815704531134D+03 EE= 1.163950170744D+03 - Leave Link 502 at Mon Mar 18 18:24:25 2024, MaxMem= 13421772800 cpu: 218.4 elap: 9.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:24:27 2024, MaxMem= 13421772800 cpu: 39.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:24:27 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:24:29 2024, MaxMem= 13421772800 cpu: 57.0 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.88014204D+00 4.30250882D+00-2.34390564D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002447537 -0.000887619 -0.000004582 - 2 1 -0.001417404 0.000314730 0.000470773 - 3 1 -0.001103999 -0.000184397 -0.000809984 - 4 8 0.010149183 -0.000637512 0.004862086 - 5 1 -0.000450182 0.000256617 0.000006683 - 6 1 -0.013220263 0.002470146 -0.006413579 - 7 8 0.001002612 0.001038929 0.001587744 - 8 1 -0.000176533 -0.000651409 -0.000875577 - 9 1 -0.000419138 -0.000344912 -0.000444469 - 10 8 -0.000117944 -0.000185730 0.000246542 - 11 1 -0.000297563 0.000018790 -0.000200617 - 12 1 0.000424749 0.000406342 -0.000426838 - 13 8 0.000798474 0.000459697 0.000504969 - 14 1 0.002564160 -0.002537952 0.001655802 - 15 1 0.000451277 0.000311130 -0.000518876 - 16 8 -0.000026676 -0.000916744 0.000835356 - 17 1 0.000290480 -0.000209166 -0.000096284 - 18 1 0.000554921 0.000432731 -0.000324147 - 19 8 -0.000765410 -0.001108003 0.000714790 - 20 1 -0.000475932 0.000377158 -0.000361757 - 21 1 -0.000307870 0.001106014 0.000702368 - 22 8 -0.001456469 -0.000482787 -0.000189181 - 23 1 0.000159204 0.001098462 0.000003574 - 24 1 0.001323517 0.000316758 0.000397679 - 25 8 0.001985523 0.002089287 -0.001360118 - 26 1 -0.000692044 -0.000133682 0.000996505 - 27 1 -0.000329090 -0.001263853 -0.000651689 - 28 8 0.001982748 0.000466902 -0.000956830 - 29 1 -0.001541650 -0.001911732 0.000808293 - 30 1 -0.000984445 0.000385394 -0.000048458 - 31 8 -0.000601338 0.000640732 0.001637655 - 32 1 0.001465770 -0.000679648 -0.001789240 - 33 1 -0.000800239 -0.000307397 0.000001801 - 34 8 -0.000610290 -0.000103052 0.000647013 - 35 1 -0.000081060 0.000195036 -0.000603009 - 36 1 0.000275383 0.000160739 -0.000004398 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013220263 RMS 0.002007785 - Leave Link 716 at Mon Mar 18 18:24:29 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005003246 RMS 0.000802323 - Search for a local minimum. - Step number 56 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .80232D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 49 52 53 54 56 - ITU= 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 1 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 - ITU= 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Eigenvalues --- -0.08836 0.00000 0.00006 0.00055 0.00061 - Eigenvalues --- 0.00091 0.00332 0.00347 0.00441 0.00511 - Eigenvalues --- 0.00575 0.00625 0.00669 0.00692 0.00775 - Eigenvalues --- 0.00784 0.00853 0.00992 0.01111 0.01212 - Eigenvalues --- 0.01280 0.01420 0.01472 0.01713 0.01842 - Eigenvalues --- 0.02132 0.02243 0.02591 0.02671 0.02833 - Eigenvalues --- 0.03281 0.03595 0.03892 0.04111 0.04160 - Eigenvalues --- 0.04457 0.04679 0.04925 0.05106 0.05463 - Eigenvalues --- 0.05663 0.05989 0.06091 0.06707 0.06760 - Eigenvalues --- 0.07273 0.07682 0.07948 0.08487 0.08814 - Eigenvalues --- 0.09373 0.09530 0.09695 0.10789 0.11410 - Eigenvalues --- 0.12169 0.12952 0.13042 0.13576 0.13979 - Eigenvalues --- 0.14354 0.14953 0.15159 0.15639 0.15967 - Eigenvalues --- 0.16038 0.16129 0.16185 0.16502 0.17223 - Eigenvalues --- 0.18299 0.18523 0.19773 0.20768 0.23532 - Eigenvalues --- 0.30872 0.38236 0.41407 0.41675 0.42558 - Eigenvalues --- 0.44306 0.46909 0.48320 0.50041 0.50714 - Eigenvalues --- 0.51760 0.51985 0.52915 0.53137 0.53351 - Eigenvalues --- 0.53371 0.53414 0.53426 0.53759 0.54092 - Eigenvalues --- 0.55244 0.55758 0.58328 0.60970 0.61790 - Eigenvalues --- 0.66794 1.16437 - Eigenvalue 1 is -8.84D-02 should be greater than 0.000000 Eigenvector: - A8 A7 D26 D82 A66 - 1 0.58615 0.30652 0.29289 -0.25450 0.20766 - D19 A9 R5 D28 R4 - 1 -0.20565 0.19536 -0.18164 -0.15292 0.11297 - Eigenvalue 2 is 1.87D-06 Eigenvector: - D21 D16 D20 D27 D47 - 1 0.57807 -0.57602 0.57597 0.01952 -0.01478 - D45 D40 D46 D58 D61 - 1 -0.01457 0.01425 -0.01285 0.01128 -0.01035 - Eigenvalue 3 is 6.25D-05 Eigenvector: - D24 D22 D29 D30 D20 - 1 0.47382 0.46534 -0.45300 -0.44589 0.30936 - D16 D21 D89 R11 D44 - 1 0.15277 -0.14716 0.02895 -0.02864 0.02764 - Use linear search instead of GDIIS. - RFO step: Lambda=-8.84153669D-02 EMin=-8.83648120D-02 - I= 1 Eig= -8.84D-02 Dot1= 1.27D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.27D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.56D-06. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 107 Max:0.378779 RMS: 848.023 Conv:0.531290E-02 - Iteration 1 RMS(Cart)= 0.07244107 RMS(Int)= 0.03936402 - New curvilinear step failed, DQL= 5.36D+00 SP=-7.88D-02. - ITry= 1 IFail=1 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 114 Max:0.233576 RMS: 424.009 Conv:0.265641E-02 - Iteration 1 RMS(Cart)= 0.03653337 RMS(Int)= 0.01960916 - SLEqS3 Cycle: 101 Max:0.262365E-01 RMS: 2052.37 Conv:0.127717E-01 - New curvilinear step failed, DQL= 5.40D+00 SP=-3.54D-02. - ITry= 2 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 114 Max:0.115374 RMS: 212.003 Conv:0.132821E-02 - Iteration 1 RMS(Cart)= 0.01666530 RMS(Int)= 0.00993875 - New curvilinear step failed, DQL= 5.42D+00 SP=-3.36D-03. - ITry= 3 IFail=1 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 114 Max:0.583352E-01 RMS: 106.002 Conv:0.664103E-03 - Iteration 1 RMS(Cart)= 0.00930039 RMS(Int)= 0.00489717 - SLEqS3 Cycle: 1081 Max: 774.736 RMS: 123.743 Conv:0.774736E-03 - SLEqS3 Cycle: 105 Max:0.618210E-01 RMS: 123.743 Conv:0.774736E-03 - Iteration 2 RMS(Cart)= 0.00202803 RMS(Int)= 0.00488272 - SLEqS3 Cycle: 29 Max:0.605041E-01 RMS:0.100208E-01 Conv:0.123234E-03 - Iteration 3 RMS(Cart)= 0.00022998 RMS(Int)= 0.00488494 - SLEqS3 Cycle: 29 Max:0.605862E-01 RMS:0.100168E-01 Conv:0.510651E-04 - Iteration 4 RMS(Cart)= 0.00003634 RMS(Int)= 0.00488459 - SLEqS3 Cycle: 1081 Max:0.623763E-01 RMS:0.100314E-01 Conv:0.410780E-05 - SLEqS3 Cycle: 1081 Max:0.623635E-01 RMS:0.100286E-01 Conv:0.410780E-05 - Iteration 5 RMS(Cart)= 0.00022384 RMS(Int)= 0.00488264 - SLEqS3 Cycle: 286 Max:0.761095E-02 RMS:0.155484E-02 Conv:0.249720E-03 - Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00488263 - ITry= 4 IFail=0 DXMaxC= 3.92D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85383 -0.00333 0.00000 0.01496 0.00079 1.85462 - R2 1.83750 -0.00066 0.00000 -0.02427 0.00020 1.83770 - R3 3.91373 -0.00132 0.00000 0.00913 0.00102 3.91475 - R4 3.67177 -0.00184 0.00000 0.06778 0.00783 3.67960 - R5 4.48668 -0.00064 0.00000 -0.10899 -0.00000 4.48668 - R6 5.14803 -0.00038 0.00000 0.04923 -0.00028 5.14775 - R7 1.86384 0.00008 0.00000 -0.00167 0.00082 1.86466 - R8 1.85826 -0.00105 0.00000 -0.00647 0.00000 1.85826 - R9 3.36096 0.00056 0.00000 -0.02856 -0.00108 3.35988 - R10 4.19466 0.00043 0.00000 -0.05916 -0.00370 4.19096 - R11 3.87256 0.00144 0.00000 -0.01277 -0.00182 3.87074 - R12 5.20155 0.00088 0.00000 -0.00599 -0.00133 5.20022 - R13 1.83552 -0.00121 0.00000 0.00077 0.00020 1.83573 - R14 1.86343 0.00032 0.00000 0.01345 -0.00169 1.86174 - R15 7.61108 -0.00031 0.00000 0.05291 0.00364 7.61473 - R16 6.27281 0.00033 0.00000 0.03731 0.00384 6.27665 - R17 1.83655 -0.00032 0.00000 0.00056 0.00007 1.83661 - R18 1.83763 -0.00047 0.00000 -0.00057 -0.00011 1.83751 - R19 3.89978 -0.00033 0.00000 0.00302 0.00016 3.89994 - R20 3.74036 0.00000 0.00000 -0.00344 -0.00039 3.73997 - R21 4.84338 -0.00024 0.00000 -0.00298 -0.00033 4.84304 - R22 1.85194 -0.00090 0.00000 0.00136 0.00025 1.85219 - R23 1.83437 -0.00075 0.00000 0.00049 0.00004 1.83441 - R24 4.58398 -0.00020 0.00000 0.05328 0.00698 4.59096 - R25 1.85014 -0.00031 0.00000 -0.00131 -0.00041 1.84973 - R26 1.86538 0.00020 0.00000 0.00738 0.00074 1.86612 - R27 4.06496 -0.00039 0.00000 0.00499 0.00056 4.06551 - R28 1.83746 -0.00045 0.00000 0.00480 -0.00039 1.83707 - R29 1.83806 -0.00079 0.00000 -0.00115 -0.00017 1.83789 - R30 3.56322 -0.00020 0.00000 -0.01443 -0.00145 3.56177 - R31 4.79268 -0.00021 0.00000 -0.00199 -0.00021 4.79248 - R32 1.87147 0.00021 0.00000 -0.00273 -0.00030 1.87117 - R33 1.83617 -0.00139 0.00000 0.00019 0.00004 1.83622 - R34 1.86116 -0.00122 0.00000 0.00517 0.00066 1.86181 - R35 1.83475 -0.00141 0.00000 -0.00418 -0.00048 1.83427 - R36 6.83193 0.00099 0.00000 0.00951 0.00124 6.83317 - R37 5.86928 -0.00000 0.00000 -0.01592 -0.00194 5.86734 - R38 1.85070 -0.00218 0.00000 0.01770 0.00208 1.85278 - R39 1.85625 -0.00021 0.00000 0.00148 0.00016 1.85642 - R40 1.85180 0.00088 0.00000 -0.00187 -0.00010 1.85170 - R41 1.83457 -0.00083 0.00000 -0.00315 -0.00040 1.83417 - R42 1.85182 -0.00066 0.00000 -0.00037 -0.00002 1.85180 - R43 1.83254 0.00026 0.00000 0.00082 0.00010 1.83264 - A1 1.83319 -0.00020 0.00000 -0.06073 -0.00430 1.82889 - A2 2.09055 -0.00289 0.00000 -0.01335 -0.00071 2.08984 - A3 1.81014 0.00311 0.00000 0.05145 0.00492 1.81506 - A4 3.09009 -0.00229 0.00000 0.02956 0.00196 3.09205 - A5 2.79119 -0.00055 0.00000 -0.04246 -0.00026 2.79093 - A6 2.34315 -0.00041 0.00000 -0.00477 0.00205 2.34520 - A7 1.38351 0.00073 0.00000 0.18391 0.00319 1.38669 - A8 3.14159 0.00183 0.00000 0.35169 0.00000 3.14159 - A9 1.75809 0.00083 0.00000 0.11722 -0.00319 1.75490 - A10 1.73480 0.00036 0.00000 0.00738 -0.00009 1.73471 - A11 2.21994 0.00097 0.00000 0.05705 -0.00341 2.21653 - A12 3.12570 0.00001 0.00000 -0.00449 -0.00083 3.12487 - A13 2.38190 0.00016 0.00000 -0.01873 -0.00261 2.37929 - A14 0.76015 -0.00017 0.00000 0.01862 0.00259 0.76274 - A15 1.84431 0.00039 0.00000 0.00339 -0.00185 1.84246 - A16 1.46034 0.00024 0.00000 0.01142 0.00102 1.46137 - A17 2.96989 -0.00067 0.00000 -0.01582 0.00083 2.97072 - A18 1.54622 -0.00008 0.00000 -0.01304 -0.00116 1.54506 - A19 1.00054 0.00014 0.00000 -0.06217 -0.00401 0.99653 - A20 1.83631 0.00002 0.00000 -0.00028 -0.00000 1.83631 - A21 2.07515 -0.00006 0.00000 0.00185 0.00020 2.07535 - A22 2.05735 0.00014 0.00000 -0.00076 -0.00006 2.05729 - A23 2.06330 -0.00010 0.00000 -0.00320 -0.00043 2.06287 - A24 1.38740 -0.00008 0.00000 0.00222 0.00025 1.38765 - A25 1.84476 0.00012 0.00000 0.00091 0.00017 1.84494 - A26 1.23085 -0.00016 0.00000 0.01269 0.00193 1.23278 - A27 1.85587 -0.00001 0.00000 -0.01789 -0.00256 1.85331 - A28 2.93297 -0.00053 0.00000 -0.00764 -0.00101 2.93196 - A29 1.97764 0.00014 0.00000 0.00691 0.00071 1.97835 - A30 2.49244 -0.00017 0.00000 -0.01240 -0.00154 2.49090 - A31 1.77528 0.00005 0.00000 0.00191 0.00041 1.77569 - A32 2.51952 0.00017 0.00000 -0.00137 -0.00016 2.51936 - A33 0.82242 0.00014 0.00000 0.01203 0.00166 0.82408 - A34 2.29473 -0.00016 0.00000 -0.00207 -0.00022 2.29452 - A35 2.20973 -0.00019 0.00000 -0.00358 -0.00058 2.20915 - A36 1.32205 -0.00024 0.00000 0.05440 0.00182 1.32387 - A37 1.93979 -0.00012 0.00000 0.03376 0.00077 1.94055 - A38 1.94543 0.00006 0.00000 -0.01345 -0.00127 1.94416 - A39 1.58647 -0.00026 0.00000 -0.03210 -0.00048 1.58599 - A40 0.81649 -0.00004 0.00000 -0.02319 -0.00133 0.81515 - A41 1.59887 0.00049 0.00000 -0.00083 0.00018 1.59905 - A42 2.55912 -0.00100 0.00000 -0.01017 -0.00131 2.55781 - A43 1.83898 0.00023 0.00000 0.00113 0.00065 1.83963 - A44 2.01621 -0.00051 0.00000 -0.00002 -0.00099 2.01522 - A45 2.30785 0.00001 0.00000 0.02837 0.00176 2.30961 - A46 1.84121 0.00034 0.00000 -0.00620 -0.00123 1.83998 - A47 2.06537 -0.00014 0.00000 0.02729 0.00263 2.06800 - A48 1.83554 0.00008 0.00000 0.00064 0.00004 1.83558 - A49 2.09410 -0.00020 0.00000 0.00165 0.00022 2.09431 - A50 1.85623 0.00029 0.00000 0.00252 0.00033 1.85657 - A51 2.34653 0.00009 0.00000 -0.00295 -0.00036 2.34617 - A52 2.55893 -0.00038 0.00000 -0.00683 -0.00084 2.55808 - A53 2.65529 0.00006 0.00000 0.00361 0.00047 2.65576 - A54 1.81853 0.00107 0.00000 0.02586 0.00323 1.82176 - A55 1.66460 -0.00500 0.00000 0.01084 0.00125 1.66585 - A56 2.62906 0.00338 0.00000 -0.02182 -0.00268 2.62638 - A57 1.84171 -0.00003 0.00000 0.00299 0.00049 1.84220 - A58 3.11896 -0.00027 0.00000 0.00478 0.00018 3.11914 - A59 2.80858 0.00022 0.00000 0.00260 0.00028 2.80886 - A60 1.85863 -0.00010 0.00000 -0.00088 -0.00008 1.85855 - A61 1.53225 0.00005 0.00000 0.00063 0.00005 1.53230 - A62 2.55573 -0.00006 0.00000 -0.00080 -0.00011 2.55562 - A63 1.68331 -0.00003 0.00000 -0.00058 -0.00013 1.68319 - A64 2.54591 -0.00010 0.00000 0.00043 0.00003 2.54594 - A65 1.03830 -0.00010 0.00000 -0.00238 -0.00028 1.03802 - A66 3.49289 0.00120 0.00000 0.12460 -0.00328 3.48961 - A67 3.19948 0.00045 0.00000 0.03906 -0.00364 3.19584 - A68 1.94702 0.00001 0.00000 0.06162 0.00269 1.94971 - A69 3.07863 -0.00033 0.00000 -0.00056 0.00401 3.08264 - D1 -3.03910 0.00002 0.00000 -0.00160 -0.00002 -3.03913 - D2 -1.01659 0.00220 0.00000 0.01044 0.00262 -1.01398 - D3 0.96359 -0.00091 0.00000 -0.00329 -0.00106 0.96253 - D4 2.07273 -0.00125 0.00000 -0.02770 0.00367 2.07640 - D5 -1.24434 0.00092 0.00000 0.01610 -0.00060 -1.24495 - D6 -0.13520 0.00058 0.00000 -0.00831 0.00413 -0.13108 - D7 0.90640 -0.00111 0.00000 -0.00850 -0.00254 0.90386 - D8 -2.15802 -0.00055 0.00000 0.02325 0.00115 -2.15687 - D9 2.94091 -0.00062 0.00000 -0.05454 -0.00469 2.93621 - D10 -0.12352 -0.00006 0.00000 -0.02279 -0.00100 -0.12452 - D11 2.51277 0.00015 0.00000 -0.01578 -0.00090 2.51187 - D12 1.96896 0.00034 0.00000 -0.00500 -0.00009 1.96887 - D13 -2.26844 0.00058 0.00000 0.00949 0.00040 -2.26803 - D14 -0.08890 0.00104 0.00000 0.00183 0.00104 -0.08787 - D15 -0.46970 0.00047 0.00000 0.05301 0.00376 -0.46594 - D16 0.07311 0.00026 0.00000 0.01868 0.00175 0.07486 - D17 0.42368 0.00012 0.00000 0.03119 0.00622 0.42990 - D18 3.05032 0.00079 0.00000 0.06150 -0.00097 3.04935 - D19 -0.09127 -0.00017 0.00000 -0.12339 -0.00097 -0.09224 - D20 -1.93114 0.00017 0.00000 0.01407 0.00146 -1.92968 - D21 -0.34046 0.00009 0.00000 -0.00319 -0.00102 -0.34148 - D22 -1.38833 0.00013 0.00000 0.01417 -0.00056 -1.38888 - D23 0.20236 0.00006 0.00000 -0.00309 -0.00304 0.19931 - D24 2.94783 0.00012 0.00000 -0.04745 -0.00324 2.94459 - D25 -1.74467 0.00005 0.00000 -0.06471 -0.00573 -1.75040 - D26 -1.50921 0.00056 0.00000 0.17574 0.00296 -1.50626 - D27 1.01764 0.00006 0.00000 0.01695 0.00186 1.01950 - D28 3.06254 0.00099 0.00000 -0.09175 -0.00456 3.05798 - D29 -1.55912 0.00036 0.00000 -0.00715 -0.00083 -1.55995 - D30 1.37088 -0.00018 0.00000 -0.01294 -0.00160 1.36928 - D31 3.11666 0.00043 0.00000 0.00601 0.00087 3.11754 - D32 -0.23652 -0.00011 0.00000 0.00022 0.00011 -0.23641 - D33 1.54294 0.00002 0.00000 0.01119 0.00149 1.54443 - D34 -1.96524 0.00014 0.00000 -0.00370 -0.00024 -1.96548 - D35 -1.62172 0.00003 0.00000 0.00511 0.00036 -1.62136 - D36 1.15329 0.00015 0.00000 -0.00978 -0.00137 1.15192 - D37 3.05166 0.00027 0.00000 0.01033 0.00019 3.05186 - D38 -0.14479 0.00006 0.00000 0.00463 0.00037 -0.14442 - D39 2.00882 -0.00070 0.00000 0.01209 0.00302 2.01184 - D40 -0.80814 -0.00070 0.00000 0.01678 0.00359 -0.80455 - D41 -1.67594 -0.00030 0.00000 -0.01438 -0.00079 -1.67673 - D42 0.74191 -0.00009 0.00000 -0.00635 -0.00045 0.74146 - D43 2.65683 -0.00025 0.00000 0.00318 0.00070 2.65753 - D44 -0.46936 -0.00038 0.00000 0.02351 0.00249 -0.46688 - D45 1.15153 -0.00025 0.00000 -0.01819 -0.00147 1.15006 - D46 -2.71381 -0.00004 0.00000 -0.01016 -0.00113 -2.71494 - D47 -0.79889 -0.00020 0.00000 -0.00063 0.00002 -0.79887 - D48 2.35811 -0.00033 0.00000 0.01970 0.00180 2.35991 - D49 0.93099 -0.00026 0.00000 -0.00051 -0.00018 0.93081 - D50 2.02094 0.00012 0.00000 -0.00064 -0.00005 2.02089 - D51 -2.00170 -0.00003 0.00000 -0.00266 -0.00033 -2.00203 - D52 -0.00635 0.00001 0.00000 -0.00106 -0.00012 -0.00648 - D53 -2.05509 0.00009 0.00000 -0.00449 -0.00053 -2.05562 - D54 -2.27003 0.00001 0.00000 0.00270 0.00038 -2.26965 - D55 -0.00867 -0.00001 0.00000 -0.00133 -0.00019 -0.00886 - D56 -0.22361 -0.00009 0.00000 0.00586 0.00072 -0.22289 - D57 -1.98560 0.00002 0.00000 -0.01602 -0.00192 -1.98752 - D58 2.95919 0.00010 0.00000 0.00035 0.00002 2.95921 - D59 0.66159 0.00016 0.00000 0.00187 0.00006 0.66166 - D60 2.50090 0.00007 0.00000 0.00588 0.00044 2.50133 - D61 1.93469 -0.00010 0.00000 -0.01323 -0.00166 1.93303 - D62 -2.50919 -0.00018 0.00000 -0.00921 -0.00129 -2.51047 - D63 2.94744 0.00002 0.00000 -0.00808 -0.00090 2.94653 - D64 0.02897 -0.00000 0.00000 0.00452 0.00060 0.02957 - D65 -0.81265 -0.00019 0.00000 0.01145 0.00150 -0.81115 - D66 -2.83477 -0.00014 0.00000 0.00746 0.00079 -2.83398 - D67 1.98609 -0.00006 0.00000 -0.00147 -0.00003 1.98606 - D68 -0.03603 -0.00001 0.00000 -0.00546 -0.00074 -0.03677 - D69 -1.04200 -0.00000 0.00000 -0.00862 -0.00117 -1.04317 - D70 -0.72903 -0.00006 0.00000 -0.00802 -0.00110 -0.73013 - D71 1.96228 -0.00007 0.00000 -0.00443 -0.00064 1.96164 - D72 0.03421 0.00001 0.00000 0.00511 0.00070 0.03491 - D73 0.34718 -0.00004 0.00000 0.00571 0.00077 0.34795 - D74 3.03849 -0.00006 0.00000 0.00930 0.00123 3.03972 - D75 0.49030 -0.00011 0.00000 0.01286 0.00015 0.49045 - D76 -0.26862 0.00021 0.00000 -0.00401 -0.00020 -0.26882 - D77 -1.61935 -0.00025 0.00000 0.00976 0.00086 -1.61849 - D78 2.26576 -0.00075 0.00000 -0.00693 -0.00049 2.26527 - D79 -0.46051 -0.00009 0.00000 0.03067 0.00187 -0.45864 - D80 -1.59366 0.00011 0.00000 -0.02866 -0.00178 -1.59544 - D81 -2.45069 0.00031 0.00000 0.00947 0.00148 -2.44921 - D82 1.67961 -0.00093 0.00000 -0.15270 0.00005 1.67966 - D83 0.26971 -0.00011 0.00000 0.03295 0.00412 0.27383 - D84 -3.02000 -0.00046 0.00000 0.02608 0.00313 -3.01687 - D85 -0.25992 0.00004 0.00000 -0.00337 -0.00032 -0.26024 - D86 2.53613 0.00011 0.00000 -0.02131 -0.00260 2.53353 - D87 0.19356 -0.00072 0.00000 -0.01110 -0.00122 0.19234 - D88 -3.09579 0.00026 0.00000 0.01206 0.00167 -3.09412 - D89 -1.59524 -0.00059 0.00000 0.02072 0.00247 -1.59277 - D90 2.43559 0.00002 0.00000 0.00162 0.00019 2.43577 - D91 3.06569 -0.00022 0.00000 0.00153 0.00013 3.06582 - D92 2.18561 -0.00009 0.00000 0.00967 0.00121 2.18682 - Item Value Threshold Converged? - Maximum Force 0.005003 0.000450 NO - RMS Force 0.000802 0.000300 NO - Maximum Displacement 0.039199 0.001800 NO - RMS Displacement 0.010739 0.001200 NO - Predicted change in Energy=-8.673932D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:24:32 2024, MaxMem= 13421772800 cpu: 40.6 elap: 2.7 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.539479 3.660225 -1.016856 - 2 1 0 -0.601746 3.749757 -1.292233 - 3 1 0 -1.762250 2.730187 -1.193215 - 4 8 0 -1.643426 0.359579 -1.137049 - 5 1 0 -0.697544 0.591659 -0.978645 - 6 1 0 -1.594212 -0.622262 -1.113786 - 7 8 0 1.097698 0.158198 -0.655355 - 8 1 0 1.411787 0.508797 0.194408 - 9 1 0 0.958902 -0.806038 -0.508438 - 10 8 0 0.899372 -4.089770 1.982564 - 11 1 0 1.455426 -3.765037 2.710527 - 12 1 0 0.248299 -4.677984 2.401624 - 13 8 0 -2.361580 -2.393661 -1.426852 - 14 1 0 -1.479933 -2.667317 -1.097493 - 15 1 0 -2.997067 -2.693960 -0.757307 - 16 8 0 0.275613 -2.504554 -0.383485 - 17 1 0 0.230729 -2.749017 0.563268 - 18 1 0 0.861428 -3.212013 -0.746114 - 19 8 0 1.257885 4.017318 -1.803709 - 20 1 0 1.851017 3.452407 -1.280149 - 21 1 0 1.410969 3.763971 -2.730139 - 22 8 0 -3.034566 0.833990 1.206736 - 23 1 0 -2.571639 0.638940 0.353440 - 24 1 0 -3.983326 0.775168 1.005332 - 25 8 0 -0.647351 6.681289 1.270029 - 26 1 0 -0.047841 6.772055 0.493482 - 27 1 0 -0.665641 7.560477 1.680961 - 28 8 0 -2.468706 3.602402 1.797548 - 29 1 0 -2.057196 3.931224 0.970616 - 30 1 0 -2.630193 2.648497 1.627121 - 31 8 0 1.111192 6.760679 -0.992562 - 32 1 0 1.175629 5.822383 -1.267538 - 33 1 0 2.020844 7.037984 -0.798393 - 34 8 0 1.865116 -4.767925 -0.609012 - 35 1 0 1.804785 -4.791739 0.368771 - 36 1 0 2.809544 -4.797929 -0.827297 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981424 0.000000 - 3 H 0.972472 1.547934 0.000000 - 4 O 3.304470 3.549999 2.374249 0.000000 - 5 H 3.182203 3.175075 2.398529 0.986735 0.000000 - 6 H 4.283934 4.486802 3.357597 0.983349 1.515216 - 7 O 4.398816 4.024056 3.883777 2.790403 1.874913 - 8 H 4.484265 4.094904 4.115164 3.336071 2.414994 - 9 H 5.142752 4.879060 4.514252 2.919919 2.217761 - 10 O 8.660655 8.627621 7.980076 5.999542 5.764952 - 11 H 8.831611 8.759348 8.232895 6.435773 6.101317 - 12 H 9.187376 9.240886 8.476211 6.440331 6.331664 - 13 O 6.123192 6.391927 5.164068 2.860080 3.447033 - 14 H 6.328336 6.479813 5.405729 3.031565 3.353681 - 15 H 6.524385 6.895303 5.579978 3.361643 4.016477 - 16 O 6.457571 6.380595 5.675479 3.528998 3.299664 - 17 H 6.834385 6.809549 6.089242 4.008354 3.794641 - 18 H 7.284595 7.134800 6.511016 4.379885 4.117327 - 19 O 2.927781 1.947158 3.339255 4.716047 4.029836 - 20 H 3.407047 2.470750 3.685763 4.668747 3.843169 - 21 H 3.413392 2.473620 3.674256 4.843258 4.192507 - 22 O 3.894516 4.545895 3.312720 2.766525 3.208782 - 23 H 3.474367 4.033101 2.724071 1.777971 2.299765 - 24 H 4.287795 5.055895 3.686311 3.199631 3.842682 - 25 O 3.892629 3.893732 4.787670 6.837413 6.491738 - 26 H 3.766907 3.553853 4.703280 6.806201 6.386437 - 27 H 4.822216 4.833792 5.726704 7.794240 7.459152 - 28 O 2.964401 3.613032 3.194449 4.450713 4.461932 - 29 H 2.071597 2.696618 2.492318 4.167746 4.098898 - 30 H 3.033787 3.721559 2.951999 3.722028 3.841319 - 31 O 4.079149 3.477011 4.953967 6.970142 6.428727 - 32 H 3.479882 2.730467 4.265950 6.148685 5.563516 - 33 H 4.912523 4.234890 5.746721 7.625134 6.998374 - 34 O 9.098973 8.893993 8.349895 6.235381 5.952225 - 35 H 9.194550 9.028149 8.470118 6.379163 6.087540 - 36 H 9.512640 9.214989 8.815199 6.820907 6.431970 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.840010 0.000000 - 8 H 3.467953 0.971426 0.000000 - 9 H 2.630326 0.985190 1.558168 0.000000 - 10 O 5.275316 5.004316 4.960533 4.122079 0.000000 - 11 H 5.814009 5.181592 4.959678 4.400448 0.971894 - 12 H 5.674666 5.784051 5.755710 4.895445 0.972370 - 13 O 1.955689 4.367356 5.029020 3.793367 5.013453 - 14 H 2.048310 3.850091 4.485392 3.123982 4.143816 - 15 H 2.527254 4.991222 5.531854 4.390430 4.963609 - 16 O 2.751837 2.799998 3.271870 1.835063 2.915505 - 17 H 3.265885 3.269339 3.484868 2.335371 2.063760 - 18 H 3.587780 3.379702 3.877100 2.419651 2.866632 - 19 O 5.489641 4.029539 4.040530 5.003187 8.954846 - 20 H 5.338559 3.436521 3.321458 4.418796 8.272567 - 21 H 5.557225 4.171866 4.375972 5.101499 9.173469 - 22 O 3.095175 4.582541 4.571718 4.645352 6.349897 - 23 H 2.167660 3.835729 3.988723 3.910948 6.087912 - 24 H 3.485877 5.381017 5.462215 5.405306 6.961562 - 25 O 7.740865 7.021611 6.595201 7.861492 10.904851 - 26 H 7.723374 6.809933 6.438040 7.710050 11.004264 - 27 H 8.696555 7.959992 7.500116 8.799498 11.758762 - 28 O 5.204651 5.531592 5.215235 6.041557 8.399268 - 29 H 5.029246 5.180045 4.934505 5.807417 8.608233 - 30 H 4.391321 5.030751 4.792555 5.419966 7.615013 - 31 O 7.863951 6.611100 6.370658 7.583717 11.252932 - 32 H 7.016346 5.697704 5.516090 6.675265 10.435049 - 33 H 8.476289 6.942919 6.632262 7.920889 11.524684 - 34 O 5.422939 4.985756 5.356751 4.065450 2.847599 - 35 H 5.579936 5.103986 5.317944 4.167832 1.979106 - 36 H 6.075471 5.246254 5.582020 4.411547 3.470672 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544685 0.000000 - 13 O 5.793800 5.165930 0.000000 - 14 H 4.931768 4.390146 0.980136 0.000000 - 15 H 5.744369 4.944451 0.970728 1.555034 0.000000 - 16 O 3.543118 3.532899 2.838256 1.902167 3.299401 - 17 H 2.672621 2.664728 3.287388 2.385616 3.487924 - 18 H 3.550638 3.526081 3.394243 2.429430 3.893133 - 19 O 8.999022 9.711455 7.371784 7.258011 8.015038 - 20 H 8.256724 9.067934 7.207219 6.969907 7.845707 - 21 H 9.289175 9.947531 7.338059 7.237700 8.063976 - 22 O 6.600944 6.525857 4.219766 4.470514 4.037982 - 23 H 6.416239 6.357420 3.522817 3.772050 3.538782 - 24 H 7.287056 7.042240 4.311271 4.747584 4.014281 - 25 O 10.752787 11.450580 9.621147 9.679607 9.875554 - 26 H 10.872231 11.611722 9.646316 9.679040 9.993390 - 27 H 11.568327 12.293680 10.565016 10.629705 10.795100 - 28 O 8.397113 8.735663 6.808891 6.976267 6.815469 - 29 H 8.637027 9.026713 6.770869 6.939095 6.911016 - 30 H 7.681111 7.909671 5.901040 6.083132 5.861907 - 31 O 11.163424 11.962779 9.800545 9.778140 10.311320 - 32 H 10.383732 11.161558 8.946542 8.896961 9.497359 - 33 H 11.372664 12.273790 10.419047 10.321713 10.949514 - 34 O 3.491843 3.418496 4.916396 3.980015 5.288113 - 35 H 2.580696 2.562827 5.131631 4.177615 5.359711 - 36 H 3.926411 4.123142 5.734152 4.797096 6.176432 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978835 0.000000 - 18 H 0.987511 1.525329 0.000000 - 19 O 6.746607 7.241610 7.317029 0.000000 - 20 H 6.226660 6.669422 6.758623 0.972133 0.000000 - 21 H 6.788978 7.393139 7.273424 0.972569 1.546992 - 22 O 4.963060 4.890208 5.946640 6.133636 6.075329 - 23 H 4.304818 4.401766 5.274923 5.543644 5.490364 - 24 H 5.551932 5.511221 6.514355 6.772927 6.813999 - 25 O 9.379003 9.497432 10.208755 4.491608 4.813619 - 26 H 9.323582 9.525402 10.101732 3.817144 4.215625 - 27 H 10.317594 10.408572 11.147608 5.328870 5.654907 - 28 O 7.041527 7.010771 7.999766 5.198913 5.306102 - 29 H 6.978168 7.072916 7.905148 4.323662 4.535342 - 30 H 6.248214 6.200791 7.222828 5.362967 5.401827 - 31 O 9.322752 9.676266 9.978863 2.864526 3.402162 - 32 H 8.421963 8.815531 9.054884 1.884809 2.464364 - 33 H 9.709687 10.042113 10.315495 3.273712 3.621780 - 34 O 2.774929 2.849816 1.856622 8.886873 8.247696 - 35 H 2.852274 2.586155 2.151377 9.089458 8.407557 - 36 H 3.446353 3.575193 2.513340 9.003866 8.318167 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.621672 0.000000 - 23 H 5.927515 0.990181 0.000000 - 24 H 7.210069 0.971684 1.560891 0.000000 - 25 O 5.361788 6.316147 6.407262 6.788303 0.000000 - 26 H 4.644182 6.685049 6.633571 7.191153 0.985229 - 27 H 6.179285 7.147190 7.300877 7.583134 0.970654 - 28 O 5.964723 2.886756 3.298203 3.303775 3.615959 - 29 H 5.074615 3.256358 3.388907 3.697550 3.104862 - 30 H 6.046568 1.905959 2.379918 2.393106 4.508058 - 31 O 3.476967 7.559752 7.269845 8.109995 2.866722 - 32 H 2.536069 6.980819 6.598308 7.566712 3.240405 - 33 H 3.850033 8.250289 7.960238 8.861509 3.394830 - 34 O 8.803333 7.660631 7.060120 8.218045 11.871301 - 35 H 9.108155 7.467953 6.974640 8.055923 11.766716 - 36 H 8.881608 8.367164 7.740208 8.975580 12.170512 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.553509 0.000000 - 28 O 4.196174 4.350976 0.000000 - 29 H 3.512191 3.951264 0.980450 0.000000 - 30 H 4.995739 5.290549 0.982373 1.550714 0.000000 - 31 O 1.884626 3.308253 5.529475 4.679589 6.145790 - 32 H 2.345197 3.886501 5.253974 4.363137 5.739066 - 33 H 2.453389 3.692884 6.220787 5.423261 6.839800 - 34 O 11.749299 12.792114 9.728099 9.672380 8.956082 - 35 H 11.711921 12.664994 9.527105 9.558619 8.752690 - 36 H 11.990565 13.080462 10.262325 10.154593 9.542755 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979879 0.000000 - 33 H 0.970602 1.553117 0.000000 - 34 O 11.559594 10.633140 11.808455 0.000000 - 35 H 11.653010 10.757924 11.889125 0.979932 0.000000 - 36 H 11.683883 10.754279 11.862198 0.969790 1.562100 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 6.89D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.773773 -0.569302 1.124461 - 2 1 0 2.796625 0.407275 1.029768 - 3 1 0 1.866542 -0.769668 1.411666 - 4 8 0 -0.506863 -0.832327 1.420721 - 5 1 0 -0.350060 -0.000257 0.914048 - 6 1 0 -1.489862 -0.858278 1.424471 - 7 8 0 -0.924132 1.514584 -0.029880 - 8 1 0 -0.613229 1.512189 -0.950207 - 9 1 0 -1.877456 1.269680 -0.072252 - 10 8 0 -5.190026 0.078607 -2.216956 - 11 1 0 -4.921162 0.343920 -3.112444 - 12 1 0 -5.734310 -0.717801 -2.339405 - 13 8 0 -3.192170 -1.566137 2.077005 - 14 1 0 -3.537663 -0.889477 1.457785 - 15 1 0 -3.454955 -2.422742 1.703528 - 16 8 0 -3.521107 0.481602 0.139413 - 17 1 0 -3.777889 0.072577 -0.711985 - 18 1 0 -4.264586 1.113610 0.291013 - 19 8 0 2.931078 2.336837 0.805848 - 20 1 0 2.313742 2.655459 0.125834 - 21 1 0 2.682994 2.806637 1.620484 - 22 8 0 0.030956 -2.961304 -0.262095 - 23 1 0 -0.183804 -2.227971 0.367634 - 24 1 0 0.047852 -3.768964 0.277875 - 25 8 0 5.678139 -0.399283 -1.461716 - 26 1 0 5.736620 0.450340 -0.966341 - 27 1 0 6.548895 -0.512603 -1.875373 - 28 8 0 2.737716 -2.479424 -1.142212 - 29 1 0 3.048681 -1.769954 -0.541184 - 30 1 0 1.801936 -2.626763 -0.882091 - 31 8 0 5.663130 2.075280 -0.014509 - 32 1 0 4.727576 2.177038 0.258524 - 33 1 0 5.867150 2.863402 -0.543004 - 34 8 0 -5.894361 1.892611 -0.137984 - 35 1 0 -5.930532 1.471882 -1.022261 - 36 1 0 -5.992183 2.846518 -0.282847 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5388351 0.1467957 0.1340232 - Leave Link 202 at Mon Mar 18 18:24:32 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.8721107082 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3424 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.73D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 5.75% - GePol: Cavity surface area = 421.822 Ang**2 - GePol: Cavity volume = 370.571 Ang**3 - Leave Link 301 at Mon Mar 18 18:24:32 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.47D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 273 273 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:24:32 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:24:32 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999997 -0.002319 0.000197 -0.000369 Ang= -0.27 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440120405769 - Leave Link 401 at Mon Mar 18 18:24:33 2024, MaxMem= 13421772800 cpu: 23.9 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35171328. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1388. - Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2452 1372. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1388. - Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2586 2534. - E= -917.244393084087 - DIIS: error= 2.40D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244393084087 IErMin= 1 ErrMin= 2.40D-04 - ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 4.58D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - RMSDP=4.71D-05 MaxDP=1.77D-03 OVMax= 1.51D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.71D-05 CP: 1.00D+00 - E= -917.244464198252 Delta-E= -0.000071114166 Rises=F Damp=F - DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244464198252 IErMin= 2 ErrMin= 3.31D-05 - ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 4.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-01 0.102D+01 - Coeff: -0.168D-01 0.102D+01 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=7.25D-06 MaxDP=2.84D-04 DE=-7.11D-05 OVMax= 3.46D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.81D-06 CP: 1.00D+00 1.05D+00 - E= -917.244464005508 Delta-E= 0.000000192744 Rises=F Damp=F - DIIS: error= 4.97D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244464198252 IErMin= 2 ErrMin= 3.31D-05 - ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.327D-01 0.607D+00 0.426D+00 - Coeff: -0.327D-01 0.607D+00 0.426D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=2.14D-04 DE= 1.93D-07 OVMax= 2.33D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.31D-06 CP: 1.00D+00 1.06D+00 6.62D-01 - E= -917.244465438188 Delta-E= -0.000001432681 Rises=F Damp=F - DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244465438188 IErMin= 4 ErrMin= 6.07D-06 - ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-01 0.145D+00 0.156D+00 0.712D+00 - Coeff: -0.122D-01 0.145D+00 0.156D+00 0.712D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.65D-07 MaxDP=2.35D-05 DE=-1.43D-06 OVMax= 2.75D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.73D-07 CP: 1.00D+00 1.07D+00 6.88D-01 9.20D-01 - E= -917.244465460400 Delta-E= -0.000000022212 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244465460400 IErMin= 5 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.332D-02 0.327D-01 0.401D-01 0.253D+00 0.678D+00 - Coeff: -0.332D-02 0.327D-01 0.401D-01 0.253D+00 0.678D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.56D-07 MaxDP=7.77D-06 DE=-2.22D-08 OVMax= 8.68D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.36D-07 CP: 1.00D+00 1.07D+00 6.92D-01 9.45D-01 9.14D-01 - E= -917.244465461037 Delta-E= -0.000000000637 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244465461037 IErMin= 6 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-10 BMatP= 1.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.327D-03-0.749D-02-0.575D-02 0.176D-01 0.433D+00 0.562D+00 - Coeff: 0.327D-03-0.749D-02-0.575D-02 0.176D-01 0.433D+00 0.562D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=6.82D-08 MaxDP=3.05D-06 DE=-6.37D-10 OVMax= 3.50D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.26D-08 CP: 1.00D+00 1.07D+00 6.94D-01 9.53D-01 9.66D-01 - CP: 5.97D-01 - E= -917.244465461649 Delta-E= -0.000000000612 Rises=F Damp=F - DIIS: error= 5.21D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244465461649 IErMin= 7 ErrMin= 5.21D-08 - ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 8.27D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-03-0.273D-02-0.217D-02 0.200D-02 0.124D+00 0.174D+00 - Coeff-Com: 0.706D+00 - Coeff: 0.138D-03-0.273D-02-0.217D-02 0.200D-02 0.124D+00 0.174D+00 - Coeff: 0.706D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=6.64D-09 MaxDP=2.90D-07 DE=-6.12D-10 OVMax= 3.73D-07 - - Error on total polarization charges = 0.01815 - SCF Done: E(RB3LYP) = -917.244465462 A.U. after 7 cycles - NFock= 7 Conv=0.66D-08 -V/T= 2.0094 - KE= 9.086579254668D+02 PE=-3.815741697055D+03 EE= 1.163967195418D+03 - Leave Link 502 at Mon Mar 18 18:24:46 2024, MaxMem= 13421772800 cpu: 306.3 elap: 12.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:24:47 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:24:47 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:24:49 2024, MaxMem= 13421772800 cpu: 59.1 elap: 2.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.89974494D+00 4.31790364D+00-2.31973299D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003139875 -0.001153274 -0.000327850 - 2 1 -0.001707565 0.000625040 0.000653262 - 3 1 -0.001425746 -0.000170874 -0.000648607 - 4 8 0.010465930 -0.000772806 0.004861211 - 5 1 -0.000699099 0.000379534 -0.000024977 - 6 1 -0.013431738 0.002523391 -0.006467165 - 7 8 0.001555840 0.002631093 0.001878433 - 8 1 -0.000185089 -0.000423490 -0.001053437 - 9 1 -0.000528336 -0.001492970 -0.000667096 - 10 8 -0.000067302 -0.000125460 0.000235547 - 11 1 -0.000313748 0.000005918 -0.000228005 - 12 1 0.000382689 0.000372891 -0.000397686 - 13 8 0.001075050 0.000379566 0.000595570 - 14 1 0.002317313 -0.002523127 0.001575815 - 15 1 0.000492329 0.000318030 -0.000503672 - 16 8 -0.000160638 -0.001621641 0.000613644 - 17 1 0.000247824 -0.000379003 0.000129655 - 18 1 0.000441574 0.000614118 -0.000192740 - 19 8 -0.001010447 -0.000951554 0.000730031 - 20 1 -0.000359019 0.000246781 -0.000312056 - 21 1 -0.000248398 0.001060366 0.000653240 - 22 8 -0.001369537 -0.000107997 -0.000046273 - 23 1 0.000225644 0.001086632 -0.000031550 - 24 1 0.001347538 0.000485470 0.000525163 - 25 8 0.002208870 0.001871731 -0.001742663 - 26 1 -0.000852571 -0.000175158 0.001279636 - 27 1 -0.000331558 -0.001033885 -0.000548597 - 28 8 0.002194933 0.000243287 -0.001497020 - 29 1 -0.001991866 -0.002675048 0.001515367 - 30 1 -0.000943053 0.000790417 -0.000486514 - 31 8 -0.000864790 0.000674738 0.001626788 - 32 1 0.001481752 -0.000718295 -0.001795530 - 33 1 -0.000631402 -0.000274781 0.000065945 - 34 8 -0.000594414 -0.000080219 0.000626505 - 35 1 -0.000086488 0.000195191 -0.000585044 - 36 1 0.000225643 0.000175389 -0.000009332 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013431738 RMS 0.002102782 - Leave Link 716 at Mon Mar 18 18:24:49 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004629194 RMS 0.000890755 - Search for a local minimum. - Step number 57 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .89076D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 49 52 53 55 56 - 57 54 - ITU= 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 1 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 - ITU= 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.02740 0.00000 0.00006 0.00056 0.00078 - Eigenvalues --- 0.00103 0.00333 0.00351 0.00449 0.00517 - Eigenvalues --- 0.00586 0.00627 0.00678 0.00707 0.00782 - Eigenvalues --- 0.00807 0.00855 0.00993 0.01112 0.01216 - Eigenvalues --- 0.01292 0.01421 0.01473 0.01739 0.01894 - Eigenvalues --- 0.02214 0.02263 0.02614 0.02705 0.02836 - Eigenvalues --- 0.03277 0.03619 0.03917 0.04146 0.04184 - Eigenvalues --- 0.04489 0.04678 0.04923 0.05113 0.05444 - Eigenvalues --- 0.05678 0.05968 0.06098 0.06687 0.06828 - Eigenvalues --- 0.06999 0.07680 0.07955 0.08672 0.08835 - Eigenvalues --- 0.09381 0.09530 0.09608 0.10790 0.11394 - Eigenvalues --- 0.12155 0.12555 0.12980 0.13570 0.14027 - Eigenvalues --- 0.14241 0.14913 0.15161 0.15637 0.15969 - Eigenvalues --- 0.16047 0.16138 0.16181 0.16502 0.17244 - Eigenvalues --- 0.18181 0.18508 0.19729 0.20047 0.22935 - Eigenvalues --- 0.29319 0.37971 0.41365 0.41755 0.43387 - Eigenvalues --- 0.44312 0.46840 0.48319 0.50134 0.50788 - Eigenvalues --- 0.51654 0.52032 0.52957 0.53209 0.53343 - Eigenvalues --- 0.53369 0.53417 0.53486 0.53771 0.54682 - Eigenvalues --- 0.55398 0.55778 0.58363 0.60979 0.64289 - Eigenvalues --- 0.65758 1.16675 - Eigenvalue 1 is -2.74D-02 should be greater than 0.000000 Eigenvector: - A8 A7 D26 D82 A66 - 1 0.53328 0.28407 0.26966 -0.24567 0.20033 - R5 D9 A9 D19 D28 - 1 -0.18153 -0.17608 0.17318 -0.16408 -0.15913 - RFO step: Lambda=-2.76531084D-02 EMin=-2.73952498D-02 - I= 1 Eig= -2.74D-02 Dot1= 1.59D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.59D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.76D-05. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 105 Max:0.383223 RMS: 2765.70 Conv:0.173132E-01 - Iteration 1 RMS(Cart)= 0.06882856 RMS(Int)= 0.03656662 - New curvilinear step failed, DQL= 5.35D+00 SP=-1.73D-02. - ITry= 1 IFail=1 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.229001 RMS: 1382.85 Conv:0.865659E-02 - Iteration 1 RMS(Cart)= 0.04625712 RMS(Int)= 0.01800191 - SLEqS3 Cycle: 1081 Max:0.165949E-01 RMS:0.233923E-02 Conv:0.120949E-01 - SLEqS3 Cycle: 154 Max:0.190734 RMS: 1945.46 Conv:0.120949E-01 - Iteration 2 RMS(Cart)= 0.03335674 RMS(Int)= 0.02022689 - Iteration 3 RMS(Cart)= 0.00113478 RMS(Int)= 0.02005128 - Iteration 4 RMS(Cart)= 0.00106049 RMS(Int)= 0.37922170 - Iteration 5 RMS(Cart)= 0.03905125 RMS(Int)= 0.37721905 - Iteration 6 RMS(Cart)= 0.00560074 RMS(Int)= 0.35338789 - Iteration 7 RMS(Cart)= 0.00719460 RMS(Int)= 0.33011545 - Iteration 8 RMS(Cart)= 0.00820597 RMS(Int)= 0.31071097 - Iteration 9 RMS(Cart)= 0.00529312 RMS(Int)= 0.30156311 - Iteration 10 RMS(Cart)= 0.00216179 RMS(Int)= 0.29846624 - Iteration 11 RMS(Cart)= 0.00164362 RMS(Int)= 0.29616055 - Iteration 12 RMS(Cart)= 0.00147300 RMS(Int)= 0.29409780 - Iteration 13 RMS(Cart)= 0.00139070 RMS(Int)= 0.29213918 - Iteration 14 RMS(Cart)= 0.00134418 RMS(Int)= 0.29022989 - Iteration 15 RMS(Cart)= 0.00131496 RMS(Int)= 0.28833837 - Iteration 16 RMS(Cart)= 0.00129770 RMS(Int)= 0.28644068 - Iteration 17 RMS(Cart)= 0.00128732 RMS(Int)= 0.28451169 - Iteration 18 RMS(Cart)= 0.00128280 RMS(Int)= 0.28251595 - Iteration 19 RMS(Cart)= 0.00128510 RMS(Int)= 0.28038603 - Iteration 20 RMS(Cart)= 0.00129514 RMS(Int)= 0.27794335 - Iteration 21 RMS(Cart)= 0.00132153 RMS(Int)= 0.27423724 - Iteration 22 RMS(Cart)= 0.00140645 RMS(Int)= 0.10569621 - New curvilinear step failed, DQL= 5.44D+00 SP=-8.81D-01. - ITry= 2 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.114563 RMS: 691.424 Conv:0.432829E-02 - Iteration 1 RMS(Cart)= 0.02362098 RMS(Int)= 0.00898242 - SLEqS3 Cycle: 1081 Max:0.734248E-02 RMS:0.108749E-02 Conv:0.308023E-02 - SLEqS3 Cycle: 116 Max:0.105815 RMS: 493.302 Conv:0.308023E-02 - Iteration 2 RMS(Cart)= 0.00829589 RMS(Int)= 0.00898475 - SLEqS3 Cycle: 68 Max:0.986029E-01 RMS:0.182467E-01 Conv:0.785922E-04 - Iteration 3 RMS(Cart)= 0.00457229 RMS(Int)= 0.00921866 - New curvilinear step failed, DQL= 5.42D+00 SP=-8.07D-02. - ITry= 3 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.565786E-01 RMS: 345.712 Conv:0.216415E-02 - Iteration 1 RMS(Cart)= 0.01188159 RMS(Int)= 0.00448882 - SLEqS3 Cycle: 1081 Max:0.344161E-02 RMS:0.485488E-03 Conv:0.771956E-03 - SLEqS3 Cycle: 120 Max:0.557643E-01 RMS: 123.436 Conv:0.771956E-03 - Iteration 2 RMS(Cart)= 0.00217124 RMS(Int)= 0.00446883 - SLEqS3 Cycle: 1081 Max:0.565941E-01 RMS:0.915057E-02 Conv:0.291025E-05 - SLEqS3 Cycle: 1081 Max:0.565904E-01 RMS:0.915001E-02 Conv:0.291025E-05 - Iteration 3 RMS(Cart)= 0.00210375 RMS(Int)= 0.00445126 - SLEqS3 Cycle: 1081 Max:0.398377E-02 RMS:0.567344E-03 Conv:0.174180E-02 - SLEqS3 Cycle: 105 Max:0.539521E-01 RMS: 278.613 Conv:0.174180E-02 - Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00445069 - SLEqS3 Cycle: 1081 Max:0.428613E-01 RMS:0.757137E-02 Conv:0.548266E-07 - SLEqS3 Cycle: 1081 Max:0.305480E-01 RMS:0.529972E-02 Conv:0.548266E-07 - Iteration 5 RMS(Cart)= 0.00826407 RMS(Int)= 0.00463350 - SLEqS3 Cycle: 41 Max:0.304810E-01 RMS: 807.362 Conv:0.504441E-02 - Iteration 6 RMS(Cart)= 0.00070268 RMS(Int)= 0.00462758 - SLEqS3 Cycle: 39 Max:0.309841E-01 RMS: 16.5764 Conv:0.103705E-03 - Iteration 7 RMS(Cart)= 0.00098176 RMS(Int)= 0.00466160 - SLEqS3 Cycle: 1081 Max:0.579742E-01 RMS:0.951821E-02 Conv:0.731845E-04 - SLEqS3 Cycle: 1081 Max:0.570777E-01 RMS:0.931380E-02 Conv:0.731845E-04 - Iteration 8 RMS(Cart)= 0.00399636 RMS(Int)= 0.00455020 - SLEqS3 Cycle: 84 Max:0.156075E-01 RMS: 893.700 Conv:0.558266E-02 - New curvilinear step failed, DQL= 5.44D+00 SP=-5.55D-02. - ITry= 4 IFail=1 DXMaxC= 4.36D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.286166E-01 RMS: 172.856 Conv:0.108207E-02 - Iteration 1 RMS(Cart)= 0.00594932 RMS(Int)= 0.00224428 - SLEqS3 Cycle: 813 Max:0.359502E-02 RMS:0.739516E-03 Conv:0.192982E-03 - New curvilinear step failed, DQL= 5.44D+00 SP=-3.42D-03. - ITry= 5 IFail=1 DXMaxC= 2.36D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.141214E-01 RMS: 86.4281 Conv:0.541037E-03 - Iteration 1 RMS(Cart)= 0.00298379 RMS(Int)= 0.00112173 - SLEqS3 Cycle: 1081 Max:0.138824E-01 RMS:0.227044E-02 Conv:0.488282E-04 - SLEqS3 Cycle: 115 Max:0.127818E-01 RMS: 7.79942 Conv:0.488282E-04 - Iteration 2 RMS(Cart)= 0.00067127 RMS(Int)= 0.00113330 - SLEqS3 Cycle: 953 Max:0.126031E-01 RMS:0.230129E-02 Conv:0.235144E-05 - Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00113425 - SLEqS3 Cycle: 1081 Max:0.263016E-02 RMS:0.404470E-03 Conv:0.425766E-07 - SLEqS3 Cycle: 1081 Max:0.128984E-01 RMS:0.218723E-02 Conv:0.425766E-07 - Iteration 4 RMS(Cart)= 0.00005925 RMS(Int)= 0.00112829 - SLEqS3 Cycle: 1081 Max:0.140786E-01 RMS:0.227782E-02 Conv:0.827445E-06 - SLEqS3 Cycle: 1081 Max:0.140893E-01 RMS:0.227948E-02 Conv:0.827445E-06 - Iteration 5 RMS(Cart)= 0.00030113 RMS(Int)= 0.00111225 - SLEqS3 Cycle: 15 Max:0.141541E-01 RMS: 9.77085 Conv:0.611430E-04 - Iteration 6 RMS(Cart)= 0.00023862 RMS(Int)= 0.00111084 - SLEqS3 Cycle: 1081 Max:0.143062E-01 RMS:0.228422E-02 Conv:0.116340E-05 - SLEqS3 Cycle: 1081 Max:0.141808E-01 RMS:0.228619E-02 Conv:0.116340E-05 - Iteration 7 RMS(Cart)= 0.00007944 RMS(Int)= 0.00111055 - SLEqS3 Cycle: 1081 Max:0.159916E-02 RMS:0.288195E-03 Conv:0.126597E-03 - SLEqS3 Cycle: 105 Max:0.137654E-01 RMS: 20.2284 Conv:0.126597E-03 - Iteration 8 RMS(Cart)= 0.00010757 RMS(Int)= 0.00111043 - SLEqS3 Cycle: 1081 Max:0.141483E-01 RMS:0.227770E-02 Conv:0.386823E-07 - SLEqS3 Cycle: 1081 Max:0.141417E-01 RMS:0.227742E-02 Conv:0.386823E-07 - Iteration 9 RMS(Cart)= 0.00002953 RMS(Int)= 0.00111037 - SLEqS3 Cycle: 1081 Max:0.193938E-02 RMS:0.333245E-03 Conv:0.486766E-04 - SLEqS3 Cycle: 105 Max:0.132025E-01 RMS: 7.77524 Conv:0.486766E-04 - Iteration 10 RMS(Cart)= 0.00002734 RMS(Int)= 0.00111034 - SLEqS3 Cycle: 1081 Max:0.142960E-01 RMS:0.228029E-02 Conv:0.136959E-06 - SLEqS3 Cycle: 1081 Max:0.142959E-01 RMS:0.228028E-02 Conv:0.136959E-06 - Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111034 - ITry= 6 IFail=0 DXMaxC= 1.46D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85462 -0.00397 0.00000 0.01070 0.00023 1.85485 - R2 1.83770 -0.00089 0.00000 -0.01940 0.00000 1.83771 - R3 3.91475 -0.00163 0.00000 0.01215 0.00039 3.91514 - R4 3.67960 -0.00216 0.00000 0.05384 0.00162 3.68122 - R5 4.48668 -0.00058 0.00000 -0.10892 -0.00002 4.48666 - R6 5.14775 -0.00066 0.00000 0.00999 -0.00108 5.14667 - R7 1.86466 0.00052 0.00000 -0.00828 -0.00008 1.86457 - R8 1.85826 -0.00044 0.00000 -0.01210 0.00000 1.85826 - R9 3.35988 0.00092 0.00000 -0.01695 0.00003 3.35991 - R10 4.19096 0.00069 0.00000 -0.06270 -0.00117 4.18979 - R11 3.87074 0.00158 0.00000 0.01484 0.00046 3.87121 - R12 5.20022 0.00144 0.00000 0.01641 0.00051 5.20073 - R13 1.83573 -0.00133 0.00000 0.00087 0.00004 1.83577 - R14 1.86174 0.00182 0.00000 0.00842 -0.00050 1.86124 - R15 7.61473 -0.00050 0.00000 0.06811 0.00149 7.61621 - R16 6.27665 0.00019 0.00000 0.05267 0.00146 6.27811 - R17 1.83661 -0.00035 0.00000 0.00084 0.00003 1.83664 - R18 1.83751 -0.00043 0.00000 -0.00198 -0.00006 1.83746 - R19 3.89994 -0.00035 0.00000 -0.00423 -0.00014 3.89980 - R20 3.73997 -0.00001 0.00000 -0.01094 -0.00034 3.73963 - R21 4.84304 -0.00023 0.00000 -0.01686 -0.00052 4.84252 - R22 1.85219 -0.00124 0.00000 0.00241 0.00008 1.85227 - R23 1.83441 -0.00077 0.00000 0.00107 0.00003 1.83444 - R24 4.59096 -0.00071 0.00000 0.06354 0.00198 4.59294 - R25 1.84973 -0.00005 0.00000 -0.00296 -0.00011 1.84962 - R26 1.86612 0.00009 0.00000 0.00593 0.00019 1.86631 - R27 4.06551 -0.00043 0.00000 -0.01072 -0.00034 4.06518 - R28 1.83707 -0.00039 0.00000 0.00332 -0.00011 1.83696 - R29 1.83789 -0.00076 0.00000 -0.00086 -0.00003 1.83786 - R30 3.56177 -0.00021 0.00000 -0.02823 -0.00085 3.56092 - R31 4.79248 -0.00016 0.00000 -0.01517 -0.00048 4.79200 - R32 1.87117 0.00050 0.00000 0.00100 0.00003 1.87120 - R33 1.83622 -0.00145 0.00000 0.00167 0.00005 1.83627 - R34 1.86181 -0.00154 0.00000 0.01276 0.00040 1.86221 - R35 1.83427 -0.00116 0.00000 -0.00052 -0.00002 1.83425 - R36 6.83317 0.00094 0.00000 0.01870 0.00058 6.83375 - R37 5.86734 0.00006 0.00000 0.00660 0.00021 5.86755 - R38 1.85278 -0.00319 0.00000 0.02142 0.00068 1.85346 - R39 1.85642 -0.00053 0.00000 0.00106 0.00003 1.85645 - R40 1.85170 0.00095 0.00000 0.00205 0.00007 1.85177 - R41 1.83417 -0.00065 0.00000 -0.00016 -0.00001 1.83417 - R42 1.85180 -0.00064 0.00000 -0.00441 -0.00013 1.85167 - R43 1.83264 0.00021 0.00000 -0.00440 -0.00014 1.83250 - A1 1.82889 0.00129 0.00000 -0.04683 -0.00069 1.82821 - A2 2.08984 -0.00239 0.00000 -0.02823 -0.00070 2.08914 - A3 1.81506 0.00073 0.00000 0.04531 0.00098 1.81604 - A4 3.09205 -0.00229 0.00000 0.03588 0.00085 3.09290 - A5 2.79093 -0.00052 0.00000 -0.04995 -0.00060 2.79033 - A6 2.34520 -0.00075 0.00000 -0.00726 0.00031 2.34551 - A7 1.38669 0.00071 0.00000 0.17044 0.00089 1.38758 - A8 3.14159 0.00288 0.00000 0.31997 0.00000 3.14159 - A9 1.75490 0.00176 0.00000 0.10391 -0.00089 1.75401 - A10 1.73471 0.00070 0.00000 0.01629 0.00038 1.73508 - A11 2.21653 0.00260 0.00000 0.02969 -0.00159 2.21494 - A12 3.12487 0.00006 0.00000 -0.00205 -0.00007 3.12480 - A13 2.37929 0.00047 0.00000 -0.01915 -0.00060 2.37870 - A14 0.76274 -0.00047 0.00000 0.01867 0.00058 0.76332 - A15 1.84246 0.00053 0.00000 0.01064 -0.00019 1.84227 - A16 1.46137 0.00021 0.00000 0.01297 0.00032 1.46169 - A17 2.97072 -0.00078 0.00000 -0.02567 -0.00016 2.97056 - A18 1.54506 -0.00001 0.00000 -0.01508 -0.00037 1.54468 - A19 0.99653 0.00117 0.00000 -0.06248 -0.00117 0.99537 - A20 1.83631 0.00001 0.00000 -0.00019 -0.00000 1.83631 - A21 2.07535 -0.00005 0.00000 0.00010 -0.00000 2.07535 - A22 2.05729 0.00015 0.00000 0.00555 0.00017 2.05746 - A23 2.06287 -0.00009 0.00000 -0.00182 -0.00005 2.06281 - A24 1.38765 -0.00010 0.00000 0.00059 0.00002 1.38767 - A25 1.84494 0.00005 0.00000 0.00214 0.00007 1.84501 - A26 1.23278 -0.00049 0.00000 0.00745 0.00023 1.23301 - A27 1.85331 0.00034 0.00000 -0.02156 -0.00067 1.85264 - A28 2.93196 -0.00043 0.00000 -0.02256 -0.00071 2.93125 - A29 1.97835 0.00012 0.00000 0.01026 0.00031 1.97866 - A30 2.49090 -0.00003 0.00000 -0.01302 -0.00040 2.49049 - A31 1.77569 -0.00005 0.00000 -0.00252 -0.00008 1.77561 - A32 2.51936 0.00016 0.00000 0.00020 0.00001 2.51937 - A33 0.82408 -0.00006 0.00000 0.01542 0.00048 0.82456 - A34 2.29452 -0.00011 0.00000 -0.00644 -0.00020 2.29432 - A35 2.20915 -0.00008 0.00000 -0.00034 -0.00001 2.20914 - A36 1.32387 -0.00073 0.00000 0.05390 0.00063 1.32450 - A37 1.94055 -0.00038 0.00000 0.03508 0.00036 1.94091 - A38 1.94416 -0.00005 0.00000 -0.01051 -0.00024 1.94392 - A39 1.58599 0.00010 0.00000 -0.03409 -0.00034 1.58565 - A40 0.81515 0.00008 0.00000 -0.02610 -0.00049 0.81467 - A41 1.59905 0.00065 0.00000 0.01164 0.00042 1.59947 - A42 2.55781 -0.00119 0.00000 -0.02242 -0.00073 2.55708 - A43 1.83963 0.00033 0.00000 0.00386 0.00023 1.83987 - A44 2.01522 -0.00067 0.00000 -0.00466 -0.00036 2.01486 - A45 2.30961 -0.00014 0.00000 0.03169 0.00061 2.31022 - A46 1.83998 0.00060 0.00000 -0.00059 -0.00012 1.83986 - A47 2.06800 -0.00046 0.00000 0.03095 0.00067 2.06867 - A48 1.83558 0.00007 0.00000 -0.00644 -0.00020 1.83538 - A49 2.09431 -0.00030 0.00000 0.01575 0.00049 2.09480 - A50 1.85657 0.00037 0.00000 0.01500 0.00046 1.85703 - A51 2.34617 0.00020 0.00000 -0.01243 -0.00039 2.34578 - A52 2.55808 -0.00043 0.00000 -0.01831 -0.00057 2.55751 - A53 2.65576 -0.00036 0.00000 0.00972 0.00031 2.65607 - A54 1.82176 0.00087 0.00000 0.02521 0.00079 1.82254 - A55 1.66585 -0.00463 0.00000 0.02557 0.00080 1.66664 - A56 2.62638 0.00263 0.00000 -0.02772 -0.00086 2.62552 - A57 1.84220 -0.00006 0.00000 0.00365 0.00012 1.84232 - A58 3.11914 -0.00028 0.00000 0.00372 0.00006 3.11921 - A59 2.80886 0.00023 0.00000 0.00169 0.00005 2.80890 - A60 1.85855 -0.00007 0.00000 -0.00085 -0.00003 1.85852 - A61 1.53230 0.00007 0.00000 0.00181 0.00005 1.53235 - A62 2.55562 -0.00010 0.00000 -0.00480 -0.00015 2.55546 - A63 1.68319 -0.00000 0.00000 0.00156 0.00005 1.68323 - A64 2.54594 -0.00013 0.00000 -0.00395 -0.00013 2.54581 - A65 1.03802 -0.00015 0.00000 -0.00697 -0.00022 1.03780 - A66 3.48961 0.00246 0.00000 0.12020 -0.00051 3.48910 - A67 3.19584 0.00083 0.00000 0.02083 -0.00120 3.19464 - A68 1.94971 -0.00014 0.00000 0.04949 0.00042 1.95013 - A69 3.08264 -0.00067 0.00000 0.01069 0.00123 3.08387 - D1 -3.03913 0.00041 0.00000 0.01395 0.00044 -3.03869 - D2 -1.01398 0.00097 0.00000 0.02025 0.00077 -1.01320 - D3 0.96253 -0.00065 0.00000 -0.02564 -0.00093 0.96160 - D4 2.07640 -0.00155 0.00000 -0.03440 0.00039 2.07680 - D5 -1.24495 0.00108 0.00000 0.00728 -0.00029 -1.24523 - D6 -0.13108 0.00018 0.00000 -0.00147 0.00104 -0.13004 - D7 0.90386 -0.00161 0.00000 -0.06427 -0.00239 0.90148 - D8 -2.15687 -0.00082 0.00000 -0.00083 -0.00041 -2.15728 - D9 2.93621 -0.00074 0.00000 -0.10565 -0.00291 2.93330 - D10 -0.12452 0.00004 0.00000 -0.04221 -0.00093 -0.12546 - D11 2.51187 -0.00013 0.00000 -0.02986 -0.00075 2.51112 - D12 1.96887 0.00017 0.00000 -0.01249 -0.00032 1.96855 - D13 -2.26803 0.00031 0.00000 0.00808 0.00004 -2.26799 - D14 -0.08787 0.00095 0.00000 0.00004 0.00014 -0.08773 - D15 -0.46594 0.00006 0.00000 0.07862 0.00181 -0.46412 - D16 0.07486 0.00006 0.00000 0.02844 0.00075 0.07561 - D17 0.42990 -0.00057 0.00000 0.06007 0.00257 0.43247 - D18 3.04935 0.00134 0.00000 0.06914 0.00022 3.04957 - D19 -0.09224 -0.00016 0.00000 -0.09845 0.00022 -0.09202 - D20 -1.92968 -0.00003 0.00000 0.01973 0.00055 -1.92913 - D21 -0.34148 0.00009 0.00000 -0.01265 -0.00047 -0.34195 - D22 -1.38888 0.00024 0.00000 0.00023 -0.00052 -1.38940 - D23 0.19931 0.00036 0.00000 -0.03215 -0.00154 0.19778 - D24 2.94459 0.00038 0.00000 -0.04925 -0.00094 2.94365 - D25 -1.75040 0.00050 0.00000 -0.08163 -0.00196 -1.75236 - D26 -1.50626 0.00082 0.00000 0.16180 0.00071 -1.50555 - D27 1.01950 0.00001 0.00000 0.03889 0.00118 1.02068 - D28 3.05798 0.00140 0.00000 -0.09548 -0.00146 3.05652 - D29 -1.55995 0.00042 0.00000 -0.01041 -0.00032 -1.56028 - D30 1.36928 -0.00004 0.00000 -0.02996 -0.00094 1.36834 - D31 3.11754 0.00034 0.00000 0.02047 0.00064 3.11818 - D32 -0.23641 -0.00011 0.00000 0.00093 0.00003 -0.23638 - D33 1.54443 0.00002 0.00000 0.01679 0.00052 1.54495 - D34 -1.96548 0.00020 0.00000 -0.00654 -0.00021 -1.96568 - D35 -1.62136 0.00009 0.00000 0.01429 0.00044 -1.62093 - D36 1.15192 0.00027 0.00000 -0.00904 -0.00029 1.15163 - D37 3.05186 0.00029 0.00000 0.01581 0.00025 3.05210 - D38 -0.14442 0.00004 0.00000 0.00525 0.00012 -0.14430 - D39 2.01184 -0.00109 0.00000 0.01519 0.00086 2.01270 - D40 -0.80455 -0.00111 0.00000 0.03056 0.00133 -0.80322 - D41 -1.67673 -0.00049 0.00000 -0.02056 -0.00041 -1.67714 - D42 0.74146 -0.00012 0.00000 -0.00486 -0.00007 0.74139 - D43 2.65753 -0.00032 0.00000 -0.00291 -0.00001 2.65752 - D44 -0.46688 -0.00053 0.00000 0.02248 0.00060 -0.46628 - D45 1.15006 -0.00042 0.00000 -0.03397 -0.00087 1.14918 - D46 -2.71494 -0.00004 0.00000 -0.01827 -0.00053 -2.71547 - D47 -0.79887 -0.00025 0.00000 -0.01632 -0.00047 -0.79934 - D48 2.35991 -0.00046 0.00000 0.00906 0.00014 2.36005 - D49 0.93081 -0.00034 0.00000 0.00180 0.00004 0.93085 - D50 2.02089 0.00010 0.00000 0.00221 0.00007 2.02096 - D51 -2.00203 -0.00003 0.00000 -0.00010 -0.00000 -2.00203 - D52 -0.00648 -0.00001 0.00000 -0.00446 -0.00014 -0.00662 - D53 -2.05562 0.00011 0.00000 -0.00158 -0.00005 -2.05567 - D54 -2.26965 0.00001 0.00000 0.00233 0.00008 -2.26958 - D55 -0.00886 0.00001 0.00000 -0.00081 -0.00002 -0.00888 - D56 -0.22289 -0.00009 0.00000 0.00309 0.00010 -0.22279 - D57 -1.98752 0.00005 0.00000 -0.02623 -0.00082 -1.98833 - D58 2.95921 0.00010 0.00000 0.01208 0.00037 2.95958 - D59 0.66166 0.00020 0.00000 0.00108 0.00003 0.66168 - D60 2.50133 0.00013 0.00000 0.01538 0.00047 2.50181 - D61 1.93303 -0.00007 0.00000 -0.04032 -0.00126 1.93177 - D62 -2.51047 -0.00015 0.00000 -0.02602 -0.00082 -2.51129 - D63 2.94653 0.00007 0.00000 -0.00916 -0.00028 2.94625 - D64 0.02957 -0.00003 0.00000 0.00845 0.00026 0.02984 - D65 -0.81115 -0.00026 0.00000 0.00923 0.00029 -0.81086 - D66 -2.83398 -0.00014 0.00000 0.01231 0.00038 -2.83359 - D67 1.98606 -0.00007 0.00000 -0.01068 -0.00033 1.98573 - D68 -0.03677 0.00005 0.00000 -0.00760 -0.00024 -0.03700 - D69 -1.04317 0.00011 0.00000 -0.01295 -0.00041 -1.04357 - D70 -0.73013 0.00006 0.00000 -0.01104 -0.00035 -0.73047 - D71 1.96164 0.00002 0.00000 -0.01203 -0.00038 1.96126 - D72 0.03491 -0.00005 0.00000 0.00583 0.00018 0.03509 - D73 0.34795 -0.00010 0.00000 0.00774 0.00024 0.34819 - D74 3.03972 -0.00015 0.00000 0.00674 0.00021 3.03993 - D75 0.49045 -0.00045 0.00000 0.00423 -0.00017 0.49028 - D76 -0.26882 0.00027 0.00000 -0.00470 -0.00008 -0.26890 - D77 -1.61849 -0.00038 0.00000 -0.00484 -0.00022 -1.61871 - D78 2.26527 -0.00087 0.00000 -0.01955 -0.00055 2.26472 - D79 -0.45864 -0.00021 0.00000 0.03850 0.00076 -0.45788 - D80 -1.59544 0.00022 0.00000 -0.02475 -0.00040 -1.59583 - D81 -2.44921 0.00032 0.00000 0.01789 0.00062 -2.44859 - D82 1.67966 -0.00143 0.00000 -0.14740 -0.00021 1.67945 - D83 0.27383 -0.00023 0.00000 0.04840 0.00151 0.27534 - D84 -3.01687 -0.00061 0.00000 0.01576 0.00049 -3.01638 - D85 -0.26024 0.00009 0.00000 0.01924 0.00060 -0.25964 - D86 2.53353 0.00024 0.00000 -0.02875 -0.00090 2.53263 - D87 0.19234 -0.00077 0.00000 -0.04398 -0.00137 0.19097 - D88 -3.09412 0.00026 0.00000 0.02128 0.00066 -3.09346 - D89 -1.59277 -0.00063 0.00000 0.03695 0.00116 -1.59161 - D90 2.43577 0.00003 0.00000 -0.00356 -0.00011 2.43566 - D91 3.06582 -0.00023 0.00000 -0.00481 -0.00015 3.06567 - D92 2.18682 -0.00011 0.00000 -0.00006 -0.00000 2.18682 - Item Value Threshold Converged? - Maximum Force 0.004629 0.000450 NO - RMS Force 0.000891 0.000300 NO - Maximum Displacement 0.014573 0.001800 NO - RMS Displacement 0.003765 0.001200 NO - Predicted change in Energy=-1.562137D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:25:07 2024, MaxMem= 13421772800 cpu: 273.5 elap: 17.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.542134 3.660711 -1.017006 - 2 1 0 -0.604150 3.749507 -1.292204 - 3 1 0 -1.764935 2.730701 -1.193481 - 4 8 0 -1.644800 0.360173 -1.137094 - 5 1 0 -0.699108 0.591947 -0.977392 - 6 1 0 -1.595042 -0.621638 -1.113740 - 7 8 0 1.093412 0.155096 -0.653207 - 8 1 0 1.408309 0.505596 0.196322 - 9 1 0 0.953658 -0.808654 -0.505792 - 10 8 0 0.902901 -4.086919 1.982321 - 11 1 0 1.458678 -3.761775 2.710331 - 12 1 0 0.252478 -4.675871 2.401282 - 13 8 0 -2.361284 -2.393941 -1.427215 - 14 1 0 -1.479542 -2.666869 -1.097379 - 15 1 0 -2.996994 -2.695340 -0.758353 - 16 8 0 0.277190 -2.501816 -0.383141 - 17 1 0 0.232695 -2.746552 0.563502 - 18 1 0 0.863548 -3.208822 -0.746047 - 19 8 0 1.256689 4.014163 -1.804068 - 20 1 0 1.849210 3.448665 -1.280555 - 21 1 0 1.409043 3.760544 -2.730529 - 22 8 0 -3.041455 0.833895 1.203668 - 23 1 0 -2.575782 0.639651 0.351665 - 24 1 0 -3.989547 0.773691 0.999411 - 25 8 0 -0.641294 6.679274 1.272364 - 26 1 0 -0.041465 6.769537 0.495735 - 27 1 0 -0.657929 7.558268 1.683757 - 28 8 0 -2.470843 3.604541 1.797865 - 29 1 0 -2.058892 3.933319 0.970710 - 30 1 0 -2.634695 2.651026 1.627424 - 31 8 0 1.113790 6.757138 -0.992390 - 32 1 0 1.176898 5.818786 -1.267616 - 33 1 0 2.023952 7.033596 -0.799417 - 34 8 0 1.868557 -4.763482 -0.609375 - 35 1 0 1.808540 -4.787675 0.368346 - 36 1 0 2.812885 -4.792492 -0.827905 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981546 0.000000 - 3 H 0.972473 1.547622 0.000000 - 4 O 3.304317 3.548886 2.374239 0.000000 - 5 H 3.182700 3.174635 2.399365 0.986690 0.000000 - 6 H 4.283769 4.485602 3.357588 0.983349 1.514622 - 7 O 4.400885 4.026143 3.885330 2.788191 1.873249 - 8 H 4.486873 4.097397 4.117295 3.334759 2.413765 - 9 H 5.144467 4.880783 4.515606 2.918335 2.217143 - 10 O 8.660250 8.625734 7.980164 5.999847 5.763516 - 11 H 8.831264 8.757563 8.233085 6.436204 6.100019 - 12 H 9.187162 9.239191 8.476414 6.440615 6.330155 - 13 O 6.123568 6.391220 5.164515 2.860535 3.446839 - 14 H 6.328400 6.478746 5.405964 3.031810 3.353111 - 15 H 6.525558 6.895416 5.581149 3.362743 4.016780 - 16 O 6.456661 6.378260 5.675047 3.528948 3.298130 - 17 H 6.833817 6.807551 6.089156 4.008586 3.793177 - 18 H 7.283627 7.132375 6.510534 4.379778 4.115976 - 19 O 2.928788 1.948016 3.339207 4.713292 4.027417 - 20 H 3.408172 2.471764 3.685798 4.665562 3.840139 - 21 H 3.414026 2.474237 3.673858 4.840197 4.190202 - 22 O 3.894901 4.546497 3.312658 2.766628 3.209697 - 23 H 3.473974 4.032474 2.723498 1.777988 2.300125 - 24 H 4.288433 5.056470 3.686131 3.198983 3.842886 - 25 O 3.894156 3.893831 4.788966 6.836925 6.490015 - 26 H 3.768977 3.554422 4.704891 6.805641 6.384764 - 27 H 4.823576 4.833828 5.727946 7.793823 7.457415 - 28 O 2.964650 3.613043 3.195317 4.452219 4.462826 - 29 H 2.071803 2.696449 2.493276 4.169134 4.099863 - 30 H 3.034166 3.722096 2.953021 3.724307 3.843354 - 31 O 4.079510 3.476644 4.953756 6.967921 6.426228 - 32 H 3.480406 2.730321 4.265694 6.146175 5.560888 - 33 H 4.913315 4.234973 5.746813 7.622882 6.995825 - 34 O 9.097583 8.891092 8.349025 6.234902 5.950543 - 35 H 9.193554 9.025629 8.469652 6.379047 6.086020 - 36 H 9.510972 9.211810 8.814109 6.820301 6.430289 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.836053 0.000000 - 8 H 3.465117 0.971447 0.000000 - 9 H 2.626870 0.984925 1.557859 0.000000 - 10 O 5.275745 4.997699 4.953425 4.115860 0.000000 - 11 H 5.814567 5.175779 4.953104 4.395386 0.971908 - 12 H 5.674991 5.777138 5.748513 4.888569 0.972339 - 13 O 1.956131 4.362523 5.025237 3.788270 5.014580 - 14 H 2.048555 3.844590 4.480834 3.118236 4.144530 - 15 H 2.528242 4.986730 5.528480 4.385319 4.965578 - 16 O 2.752108 2.792551 3.264925 1.827417 2.915386 - 17 H 3.266348 3.262021 3.477550 2.327794 2.063687 - 18 H 3.587950 3.373041 3.870624 2.413846 2.866460 - 19 O 5.486307 4.030327 4.041607 5.003689 8.949270 - 20 H 5.334611 3.436916 3.322231 4.418941 8.266008 - 21 H 5.553562 4.173025 4.377344 5.102391 9.167868 - 22 O 3.095330 4.583218 4.574159 4.645552 6.354420 - 23 H 2.167974 3.835042 3.989371 3.910213 6.091037 - 24 H 3.485112 5.380547 5.463852 5.404140 6.966182 - 25 O 7.739926 7.020109 6.593409 7.859693 10.899518 - 26 H 7.722271 6.808732 6.436493 7.708586 10.998381 - 27 H 8.695691 7.958363 7.498132 8.797541 11.753115 - 28 O 5.206252 5.532661 5.216917 6.042378 8.400877 - 29 H 5.030678 5.181611 4.936643 5.808771 8.609285 - 30 H 4.393767 5.032865 4.795498 5.421833 7.618428 - 31 O 7.861224 6.610780 6.370366 7.583115 11.246642 - 32 H 7.013301 5.697530 5.516036 6.674816 10.428814 - 33 H 8.473401 6.942697 6.632141 7.920393 11.517841 - 34 O 5.422709 4.979476 5.350155 4.060596 2.847300 - 35 H 5.580037 5.097643 5.311167 4.162637 1.978928 - 36 H 6.075158 5.240776 5.575985 4.408111 3.470337 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544669 0.000000 - 13 O 5.795030 5.166851 0.000000 - 14 H 4.932607 4.390514 0.980179 0.000000 - 15 H 5.746483 4.946198 0.970745 1.555124 0.000000 - 16 O 3.543018 3.532724 2.839590 1.903545 3.301290 - 17 H 2.672562 2.664601 3.288772 2.386762 3.490103 - 18 H 3.550562 3.525808 3.395226 2.430477 3.894560 - 19 O 8.993654 9.706189 7.368550 7.254140 8.012788 - 20 H 8.250463 9.061654 7.203181 6.965192 7.842653 - 21 H 9.283895 9.942144 7.334281 7.233446 8.061084 - 22 O 6.606165 6.530069 4.219372 4.470988 4.038193 - 23 H 6.419713 6.360405 3.523223 3.772869 3.540018 - 24 H 7.292521 7.046825 4.309715 4.747010 4.013611 - 25 O 10.746774 11.446074 9.621295 9.678261 9.877071 - 26 H 10.865698 11.606674 9.646171 9.677387 9.994588 - 27 H 11.561888 12.288932 10.565322 10.628414 10.796833 - 28 O 8.398592 8.737610 6.811382 6.978230 6.819061 - 29 H 8.637943 9.028130 6.773160 6.940830 6.914392 - 30 H 7.684557 7.913157 5.904004 6.085962 5.865733 - 31 O 11.156910 11.957114 9.798339 9.774881 10.310319 - 32 H 10.377409 11.155859 8.943885 8.893368 9.495845 - 33 H 11.365646 12.267608 10.416471 10.318055 10.948232 - 34 O 3.491686 3.418106 4.916822 3.980415 5.288950 - 35 H 2.580653 2.562549 5.132390 4.178235 5.361014 - 36 H 3.926241 4.122734 5.734478 4.797480 6.177182 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978779 0.000000 - 18 H 0.987611 1.525316 0.000000 - 19 O 6.740655 7.236105 7.310642 0.000000 - 20 H 6.219713 6.662911 6.751250 0.972078 0.000000 - 21 H 6.782955 7.387607 7.266898 0.972556 1.547074 - 22 O 4.965716 4.893820 5.949286 6.134706 6.076759 - 23 H 4.306762 4.404406 5.276808 5.542774 5.489559 - 24 H 5.553867 5.514478 6.516101 6.773709 6.815044 - 25 O 9.374259 9.492763 10.203577 4.491057 4.812156 - 26 H 9.318366 9.520278 10.095975 3.816593 4.214029 - 27 H 10.312701 10.403725 11.142221 5.328355 5.653471 - 28 O 7.042448 7.012072 8.000723 5.199635 5.306960 - 29 H 6.978621 7.073745 7.905574 4.324234 4.536116 - 30 H 6.250858 6.203846 7.225572 5.364340 5.403515 - 31 O 9.316616 9.670432 9.972145 2.864115 3.401452 - 32 H 8.415711 8.809627 9.048090 1.884360 2.463664 - 33 H 9.703018 10.035808 10.308080 3.273376 3.621292 - 34 O 2.774665 2.849507 1.856257 8.879680 8.239552 - 35 H 2.852177 2.586030 2.151199 9.082745 8.399871 - 36 H 3.445977 3.574809 2.512892 8.996211 8.309647 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.621942 0.000000 - 23 H 5.926105 0.990198 0.000000 - 24 H 7.209613 0.971712 1.560857 0.000000 - 25 O 5.361531 6.319332 6.408353 6.794204 0.000000 - 26 H 4.644005 6.688270 6.634683 7.196611 0.985441 - 27 H 6.179078 7.150446 7.302047 7.589367 0.970645 - 28 O 5.965249 2.890527 3.300467 3.310242 3.616267 - 29 H 5.074996 3.259775 3.390965 3.702905 3.104972 - 30 H 6.047693 1.909709 2.382575 2.398835 4.508492 - 31 O 3.476762 7.561320 7.269325 8.112519 2.866269 - 32 H 2.535816 6.982184 6.597585 7.568656 3.240025 - 33 H 3.849698 8.252696 7.960218 8.864782 3.394312 - 34 O 8.795991 7.663287 7.061840 8.219846 11.864947 - 35 H 9.101355 7.471430 6.976992 8.058836 11.760521 - 36 H 8.873848 8.369995 7.741917 8.977447 12.163219 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.553552 0.000000 - 28 O 4.196977 4.351050 0.000000 - 29 H 3.512797 3.951125 0.980808 0.000000 - 30 H 4.996768 5.290727 0.982389 1.551482 0.000000 - 31 O 1.883955 3.307955 5.529375 4.679063 6.146114 - 32 H 2.344727 3.886257 5.254148 4.362960 5.739704 - 33 H 2.452161 3.692414 6.221533 5.423530 6.841013 - 34 O 11.742230 12.785426 9.728772 9.672429 8.958654 - 35 H 11.705036 12.658439 9.528165 9.559059 8.755677 - 36 H 11.982480 13.072730 10.262680 10.154260 9.545194 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979917 0.000000 - 33 H 0.970599 1.553214 0.000000 - 34 O 11.551669 10.625256 11.799632 0.000000 - 35 H 11.645471 10.750458 11.880762 0.979860 0.000000 - 36 H 11.675099 10.745651 11.852408 0.969717 1.561969 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.86D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.774437 -0.573183 1.124674 - 2 1 0 2.796303 0.403707 1.031714 - 3 1 0 1.867263 -0.774330 1.411515 - 4 8 0 -0.506150 -0.836448 1.419546 - 5 1 0 -0.349820 -0.004001 0.913432 - 6 1 0 -1.489157 -0.862175 1.422872 - 7 8 0 -0.927369 1.509516 -0.027189 - 8 1 0 -0.616541 1.509871 -0.947566 - 9 1 0 -1.880081 1.263423 -0.070266 - 10 8 0 -5.187340 0.085393 -2.218425 - 11 1 0 -4.918033 0.352318 -3.113317 - 12 1 0 -5.732202 -0.710309 -2.342633 - 13 8 0 -3.192328 -1.570620 2.073842 - 14 1 0 -3.537223 -0.892846 1.455440 - 15 1 0 -3.455939 -2.426565 1.699392 - 16 8 0 -3.518699 0.482039 0.139069 - 17 1 0 -3.775607 0.075043 -0.713199 - 18 1 0 -4.261931 1.114194 0.291910 - 19 8 0 2.927321 2.334821 0.811719 - 20 1 0 2.309429 2.654070 0.132584 - 21 1 0 2.678837 2.802246 1.627583 - 22 8 0 0.032121 -2.965955 -0.262623 - 23 1 0 -0.182302 -2.231818 0.366311 - 24 1 0 0.047788 -3.773106 0.278195 - 25 8 0 5.675788 -0.390273 -1.466302 - 26 1 0 5.733493 0.458663 -0.969239 - 27 1 0 6.546281 -0.501201 -1.881138 - 28 8 0 2.740647 -2.478352 -1.146524 - 29 1 0 3.051312 -1.769524 -0.544001 - 30 1 0 1.805448 -2.628603 -0.885915 - 31 8 0 5.658827 2.078876 -0.010791 - 32 1 0 4.723274 2.178713 0.263087 - 33 1 0 5.861836 2.868965 -0.536727 - 34 8 0 -5.890704 1.895119 -0.135810 - 35 1 0 -5.927095 1.476444 -1.020972 - 36 1 0 -5.987744 2.849352 -0.278548 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5381603 0.1469024 0.1340994 - Leave Link 202 at Mon Mar 18 18:25:07 2024, MaxMem= 13421772800 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.9446231051 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3421 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.98D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 193 - GePol: Fraction of low-weight points (<1% of avg) = 5.64% - GePol: Cavity surface area = 421.782 Ang**2 - GePol: Cavity volume = 370.547 Ang**3 - Leave Link 301 at Mon Mar 18 18:25:07 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.46D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 272 272 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:25:07 2024, MaxMem= 13421772800 cpu: 10.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:25:07 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000976 0.000042 -0.000119 Ang= -0.11 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:25:08 2024, MaxMem= 13421772800 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35109723. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 303. - Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2530 1381. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 303. - Iteration 1 A^-1*A deviation from orthogonality is 5.16D-15 for 2601 2530. - E= -917.244433723316 - DIIS: error= 6.95D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244433723316 IErMin= 1 ErrMin= 6.95D-05 - ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 4.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.515 Goal= None Shift= 0.000 - RMSDP=1.36D-05 MaxDP=4.16D-04 OVMax= 4.96D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.36D-05 CP: 1.00D+00 - E= -917.244440224432 Delta-E= -0.000006501115 Rises=F Damp=F - DIIS: error= 8.64D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244440224432 IErMin= 2 ErrMin= 8.64D-06 - ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 4.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.296D-01 0.103D+01 - Coeff: -0.296D-01 0.103D+01 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=7.16D-05 DE=-6.50D-06 OVMax= 1.23D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.95D-06 CP: 1.00D+00 1.06D+00 - E= -917.244440222355 Delta-E= 0.000000002077 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244440224432 IErMin= 2 ErrMin= 8.64D-06 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 8.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.355D-01 0.610D+00 0.426D+00 - Coeff: -0.355D-01 0.610D+00 0.426D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=8.73D-07 MaxDP=4.80D-05 DE= 2.08D-09 OVMax= 6.11D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 6.64D-07 CP: 1.00D+00 1.07D+00 7.14D-01 - E= -917.244440325868 Delta-E= -0.000000103512 Rises=F Damp=F - DIIS: error= 1.89D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244440325868 IErMin= 4 ErrMin= 1.89D-06 - ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 8.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-01 0.135D+00 0.152D+00 0.725D+00 - Coeff: -0.117D-01 0.135D+00 0.152D+00 0.725D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.52D-07 MaxDP=5.66D-06 DE=-1.04D-07 OVMax= 6.57D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.30D-07 CP: 1.00D+00 1.07D+00 7.42D-01 9.38D-01 - E= -917.244440327494 Delta-E= -0.000000001627 Rises=F Damp=F - DIIS: error= 3.29D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244440327494 IErMin= 5 ErrMin= 3.29D-07 - ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-11 BMatP= 2.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D-02 0.187D-01 0.282D-01 0.216D+00 0.739D+00 - Coeff: -0.220D-02 0.187D-01 0.282D-01 0.216D+00 0.739D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.29D-08 MaxDP=2.13D-06 DE=-1.63D-09 OVMax= 2.49D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.59D-08 CP: 1.00D+00 1.07D+00 7.48D-01 9.64D-01 9.21D-01 - E= -917.244440327523 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 2.83D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244440327523 IErMin= 6 ErrMin= 2.83D-07 - ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 9.77D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.373D-03-0.811D-02-0.499D-02 0.281D-01 0.479D+00 0.506D+00 - Coeff: 0.373D-03-0.811D-02-0.499D-02 0.281D-01 0.479D+00 0.506D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.93D-08 MaxDP=1.01D-06 DE=-2.91D-11 OVMax= 1.16D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.47D-09 CP: 1.00D+00 1.07D+00 7.50D-01 9.70D-01 9.62D-01 - CP: 5.44D-01 - E= -917.244440327573 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 1.61D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244440327573 IErMin= 7 ErrMin= 1.61D-08 - ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 6.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-03-0.305D-02-0.205D-02 0.550D-02 0.146D+00 0.168D+00 - Coeff-Com: 0.685D+00 - Coeff: 0.160D-03-0.305D-02-0.205D-02 0.550D-02 0.146D+00 0.168D+00 - Coeff: 0.685D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.00D-09 MaxDP=8.93D-08 DE=-4.95D-11 OVMax= 1.20D-07 - - Error on total polarization charges = 0.01816 - SCF Done: E(RB3LYP) = -917.244440328 A.U. after 7 cycles - NFock= 7 Conv=0.20D-08 -V/T= 2.0094 - KE= 9.086584003311D+02 PE=-3.815886268364D+03 EE= 1.164038804600D+03 - Leave Link 502 at Mon Mar 18 18:25:20 2024, MaxMem= 13421772800 cpu: 310.5 elap: 12.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:25:21 2024, MaxMem= 13421772800 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:25:22 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:25:24 2024, MaxMem= 13421772800 cpu: 57.5 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.90565762D+00 4.32395730D+00-2.31056664D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003297358 -0.001162291 -0.000386850 - 2 1 -0.001804152 0.000660354 0.000693385 - 3 1 -0.001473381 -0.000185591 -0.000625385 - 4 8 0.010399912 -0.000833649 0.004855137 - 5 1 -0.000633832 0.000442815 -0.000021362 - 6 1 -0.013498493 0.002530018 -0.006479314 - 7 8 0.001719586 0.003160596 0.001924612 - 8 1 -0.000186885 -0.000382320 -0.001094812 - 9 1 -0.000527093 -0.001837148 -0.000704362 - 10 8 -0.000044907 -0.000099588 0.000233412 - 11 1 -0.000318460 0.000000925 -0.000239531 - 12 1 0.000360530 0.000356233 -0.000383123 - 13 8 0.001150847 0.000355946 0.000631490 - 14 1 0.002242839 -0.002507585 0.001546921 - 15 1 0.000510634 0.000324044 -0.000505466 - 16 8 -0.000230604 -0.001855660 0.000585774 - 17 1 0.000225154 -0.000418088 0.000200157 - 18 1 0.000427029 0.000658864 -0.000184661 - 19 8 -0.001072773 -0.000905553 0.000725222 - 20 1 -0.000327813 0.000209182 -0.000303293 - 21 1 -0.000232312 0.001047923 0.000652063 - 22 8 -0.001351278 -0.000043945 -0.000051255 - 23 1 0.000201267 0.001071023 -0.000017176 - 24 1 0.001378350 0.000514840 0.000542904 - 25 8 0.002342788 0.001890561 -0.001852907 - 26 1 -0.000984417 -0.000206942 0.001377540 - 27 1 -0.000344775 -0.001023080 -0.000528909 - 28 8 0.002272650 0.000272844 -0.001702255 - 29 1 -0.002139653 -0.002885918 0.001757279 - 30 1 -0.000901924 0.000863280 -0.000574908 - 31 8 -0.000861347 0.000669128 0.001639967 - 32 1 0.001486112 -0.000691808 -0.001792428 - 33 1 -0.000622193 -0.000283876 0.000056108 - 34 8 -0.000658988 -0.000074628 0.000579565 - 35 1 -0.000094774 0.000193244 -0.000518674 - 36 1 0.000294996 0.000175849 -0.000034863 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013498493 RMS 0.002131403 - Leave Link 716 at Mon Mar 18 18:25:24 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004555588 RMS 0.000942336 - Search for a local minimum. - Step number 58 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .94234D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 49 52 53 55 56 - 54 57 58 - ITU= 0 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 -1 - ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 -1 - ITU= 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Eigenvalues --- -0.03192 0.00000 0.00006 0.00055 0.00079 - Eigenvalues --- 0.00112 0.00335 0.00355 0.00451 0.00525 - Eigenvalues --- 0.00585 0.00619 0.00666 0.00705 0.00762 - Eigenvalues --- 0.00825 0.00854 0.00993 0.01096 0.01215 - Eigenvalues --- 0.01292 0.01403 0.01469 0.01740 0.01898 - Eigenvalues --- 0.02099 0.02272 0.02507 0.02643 0.02830 - Eigenvalues --- 0.03125 0.03509 0.03763 0.04037 0.04258 - Eigenvalues --- 0.04513 0.04674 0.04929 0.05177 0.05520 - Eigenvalues --- 0.05635 0.05796 0.06098 0.06432 0.06758 - Eigenvalues --- 0.06960 0.07890 0.07935 0.08715 0.09074 - Eigenvalues --- 0.09468 0.09518 0.09635 0.10836 0.11393 - Eigenvalues --- 0.12077 0.12455 0.12949 0.13534 0.14135 - Eigenvalues --- 0.14322 0.14947 0.15223 0.15636 0.15920 - Eigenvalues --- 0.16037 0.16112 0.16206 0.16503 0.17316 - Eigenvalues --- 0.17935 0.18468 0.19789 0.20063 0.23585 - Eigenvalues --- 0.29546 0.37452 0.41171 0.41758 0.43358 - Eigenvalues --- 0.44518 0.47413 0.48309 0.50160 0.50660 - Eigenvalues --- 0.51622 0.51814 0.52834 0.53120 0.53338 - Eigenvalues --- 0.53361 0.53416 0.53472 0.53685 0.54339 - Eigenvalues --- 0.55178 0.55894 0.58972 0.60934 0.64858 - Eigenvalues --- 0.70696 1.16540 - Eigenvalue 1 is -3.19D-02 should be greater than 0.000000 Eigenvector: - A8 A7 D26 D82 R5 - 1 0.54902 0.28670 0.27313 -0.24098 -0.21159 - D9 A66 A9 D19 D28 - 1 -0.20853 0.20560 0.18419 -0.16711 -0.12344 - Eigenvalue 2 is 3.45D-06 Eigenvector: - D20 D21 D16 D27 D47 - 1 0.57965 0.57592 -0.57251 0.03013 -0.02172 - D45 D40 D46 D48 D58 - 1 -0.02122 0.02029 -0.01884 -0.01640 0.01523 - Eigenvalue 3 is 6.43D-05 Eigenvector: - D24 D22 D29 D30 D20 - 1 0.47248 0.46500 -0.45417 -0.44683 0.30154 - D16 D21 R11 D89 D27 - 1 0.16006 -0.15545 -0.02822 0.02805 -0.02784 - Use linear search instead of GDIIS. - RFO step: Lambda=-3.22977212D-02 EMin=-3.19231984D-02 - I= 1 Eig= -3.19D-02 Dot1= 2.07D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 2.07D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.29D-04. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 184 Max:0.360697E-01 RMS: 3688.46 Conv:0.230847E-01 - Iteration 1 RMS(Cart)= 0.01157926 RMS(Int)= 0.38092511 - Iteration 2 RMS(Cart)= 0.05225739 RMS(Int)= 0.37705188 - Iteration 3 RMS(Cart)= 0.03393245 RMS(Int)= 0.37541435 - Iteration 4 RMS(Cart)= 0.03204852 RMS(Int)= 0.37176978 - Iteration 5 RMS(Cart)= 0.03421527 RMS(Int)= 0.35369377 - Iteration 6 RMS(Cart)= 0.03036089 RMS(Int)= 0.33129877 - Iteration 7 RMS(Cart)= 0.03409695 RMS(Int)= 0.30997667 - Iteration 8 RMS(Cart)= 0.04021341 RMS(Int)= 0.28964737 - Iteration 9 RMS(Cart)= 0.04168804 RMS(Int)= 0.27104421 - Iteration 10 RMS(Cart)= 0.03399519 RMS(Int)= 0.25696387 - Iteration 11 RMS(Cart)= 0.01739950 RMS(Int)= 0.25058821 - Iteration 12 RMS(Cart)= 0.00814971 RMS(Int)= 0.24781046 - Iteration 13 RMS(Cart)= 0.00624130 RMS(Int)= 0.24568444 - Iteration 14 RMS(Cart)= 0.00556522 RMS(Int)= 0.24376571 - Iteration 15 RMS(Cart)= 0.00522361 RMS(Int)= 0.24193526 - Iteration 16 RMS(Cart)= 0.00501567 RMS(Int)= 0.24014407 - Iteration 17 RMS(Cart)= 0.00487414 RMS(Int)= 0.23836530 - Iteration 18 RMS(Cart)= 0.00477073 RMS(Int)= 0.23658005 - Iteration 19 RMS(Cart)= 0.00469172 RMS(Int)= 0.23477101 - Iteration 20 RMS(Cart)= 0.00463004 RMS(Int)= 0.23291746 - Iteration 21 RMS(Cart)= 0.00458222 RMS(Int)= 0.23098780 - Iteration 22 RMS(Cart)= 0.00454761 RMS(Int)= 0.22892067 - Iteration 23 RMS(Cart)= 0.00452857 RMS(Int)= 0.22655414 - Iteration 24 RMS(Cart)= 0.00453674 RMS(Int)= 0.22307728 - Iteration 25 RMS(Cart)= 0.00148274 RMS(Int)= 0.22222027 - New curvilinear step failed, DQL= 5.44D+00 SP=-9.45D-01. - ITry= 1 IFail=1 DXMaxC= 5.45D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.190120 RMS: 1844.23 Conv:0.115423E-01 - Iteration 1 RMS(Cart)= 0.04011918 RMS(Int)= 0.01885349 - SLEqS3 Cycle: 1081 Max: 5075.44 RMS: 812.715 Conv:0.507544E-02 - SLEqS3 Cycle: 118 Max:0.231786 RMS: 812.714 Conv:0.507544E-02 - Iteration 2 RMS(Cart)= 0.01526129 RMS(Int)= 0.01848659 - SLEqS3 Cycle: 15 Max:0.182621 RMS: 1649.25 Conv:0.102751E-01 - Iteration 3 RMS(Cart)= 0.00012578 RMS(Int)= 0.01848466 - SLEqS3 Cycle: 162 Max:0.674528E-01 RMS:0.856818E-02 Conv:0.463933E-03 - Iteration 4 RMS(Cart)= 0.00003206 RMS(Int)= 0.38136392 - Iteration 5 RMS(Cart)= 0.07500067 RMS(Int)= 0.37400501 - Iteration 6 RMS(Cart)= 0.02389021 RMS(Int)= 0.36882310 - SLEqS3 Cycle: 27 Max:0.342429E-04 RMS:0.853137 Conv:0.567968E-05 - Iteration 7 RMS(Cart)= 0.01017824 RMS(Int)= 0.36517716 - Iteration 8 RMS(Cart)= 0.06593337 RMS(Int)= 0.34247842 - Iteration 9 RMS(Cart)= 0.02200392 RMS(Int)= 0.31826173 - Iteration 10 RMS(Cart)= 0.01070857 RMS(Int)= 0.29486303 - Iteration 11 RMS(Cart)= 0.00817098 RMS(Int)= 0.27357806 - Iteration 12 RMS(Cart)= 0.00595572 RMS(Int)= 0.25826184 - Iteration 13 RMS(Cart)= 0.00260674 RMS(Int)= 0.25265120 - Iteration 14 RMS(Cart)= 0.00135120 RMS(Int)= 0.24994093 - Iteration 15 RMS(Cart)= 0.00110166 RMS(Int)= 0.24774365 - Iteration 16 RMS(Cart)= 0.00100582 RMS(Int)= 0.24572901 - Iteration 17 RMS(Cart)= 0.00095713 RMS(Int)= 0.24379777 - Iteration 18 RMS(Cart)= 0.00092935 RMS(Int)= 0.24190464 - Iteration 19 RMS(Cart)= 0.00091309 RMS(Int)= 0.24002160 - Iteration 20 RMS(Cart)= 0.00090447 RMS(Int)= 0.23812504 - Iteration 21 RMS(Cart)= 0.00090170 RMS(Int)= 0.23618764 - Iteration 22 RMS(Cart)= 0.00090431 RMS(Int)= 0.23416649 - Iteration 23 RMS(Cart)= 0.00091291 RMS(Int)= 0.23197115 - Iteration 24 RMS(Cart)= 0.00092955 RMS(Int)= 0.22931527 - Iteration 25 RMS(Cart)= 0.00096579 RMS(Int)= 0.22322814 - Iteration 26 RMS(Cart)= 0.00037099 RMS(Int)= 0.15622038 - New curvilinear step failed, DQL= 5.41D+00 SP=-8.97D-01. - ITry= 2 IFail=1 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 105 Max:0.950599E-01 RMS: 922.114 Conv:0.577115E-02 - Iteration 1 RMS(Cart)= 0.02038542 RMS(Int)= 0.00941685 - SLEqS3 Cycle: 1081 Max:0.826299E-02 RMS:0.114060E-02 Conv:0.162864E-02 - SLEqS3 Cycle: 122 Max:0.116017 RMS: 260.490 Conv:0.162864E-02 - Iteration 2 RMS(Cart)= 0.00761832 RMS(Int)= 0.00924234 - SLEqS3 Cycle: 15 Max:0.116594 RMS: 1793.25 Conv:0.111879E-01 - Iteration 3 RMS(Cart)= 0.00075775 RMS(Int)= 0.00923294 - SLEqS3 Cycle: 73 Max:0.115348 RMS:0.194175E-01 Conv:0.534341E-04 - Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00923294 - ITry= 3 IFail=0 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85485 -0.00410 0.00000 0.00461 -0.00060 1.85426 - R2 1.83771 -0.00085 0.00000 -0.01277 0.00130 1.83900 - R3 3.91514 -0.00168 0.00000 0.00566 0.00164 3.91678 - R4 3.68122 -0.00219 0.00000 0.01059 0.00084 3.68205 - R5 4.48666 -0.00054 0.00000 -0.12695 0.00001 4.48668 - R6 5.14667 -0.00064 0.00000 0.00764 -0.00827 5.13839 - R7 1.86457 0.00081 0.00000 -0.01788 -0.00275 1.86183 - R8 1.85826 -0.00023 0.00000 -0.01722 0.00001 1.85827 - R9 3.35991 0.00092 0.00000 -0.01983 -0.00159 3.35832 - R10 4.18979 0.00077 0.00000 -0.07063 -0.01176 4.17804 - R11 3.87121 0.00162 0.00000 0.00850 0.00099 3.87220 - R12 5.20073 0.00163 0.00000 0.00999 0.00039 5.20113 - R13 1.83577 -0.00137 0.00000 0.00224 0.00106 1.83683 - R14 1.86124 0.00228 0.00000 0.01050 -0.00256 1.85867 - R15 7.61621 -0.00058 0.00000 0.06163 0.01044 7.62665 - R16 6.27811 0.00015 0.00000 0.04668 0.01037 6.28848 - R17 1.83664 -0.00036 0.00000 0.00167 0.00036 1.83700 - R18 1.83746 -0.00041 0.00000 0.00146 0.00020 1.83765 - R19 3.89980 -0.00035 0.00000 -0.01081 -0.00350 3.89630 - R20 3.73963 -0.00000 0.00000 -0.01096 -0.00253 3.73711 - R21 4.84252 -0.00022 0.00000 -0.01726 -0.00401 4.83850 - R22 1.85227 -0.00134 0.00000 0.00321 0.00149 1.85376 - R23 1.83444 -0.00078 0.00000 0.00156 0.00044 1.83488 - R24 4.59294 -0.00088 0.00000 0.04589 0.01121 4.60414 - R25 1.84962 0.00002 0.00000 -0.00175 -0.00115 1.84847 - R26 1.86631 0.00009 0.00000 0.00126 -0.00070 1.86561 - R27 4.06518 -0.00044 0.00000 -0.01141 -0.00372 4.06145 - R28 1.83696 -0.00037 0.00000 0.00478 -0.00070 1.83626 - R29 1.83786 -0.00076 0.00000 -0.00077 0.00012 1.83798 - R30 3.56092 -0.00021 0.00000 -0.01358 -0.00248 3.55844 - R31 4.79200 -0.00016 0.00000 -0.01193 -0.00359 4.78841 - R32 1.87120 0.00050 0.00000 0.00553 0.00147 1.87267 - R33 1.83627 -0.00149 0.00000 0.00375 0.00096 1.83723 - R34 1.86221 -0.00170 0.00000 0.01823 0.00452 1.86673 - R35 1.83425 -0.00115 0.00000 0.00385 0.00111 1.83536 - R36 6.83375 0.00091 0.00000 0.01635 0.00389 6.83764 - R37 5.86755 0.00010 0.00000 0.01165 0.00338 5.87093 - R38 1.85346 -0.00351 0.00000 0.01859 0.00473 1.85819 - R39 1.85645 -0.00059 0.00000 0.00378 0.00094 1.85739 - R40 1.85177 0.00094 0.00000 0.00509 0.00199 1.85377 - R41 1.83417 -0.00065 0.00000 0.00527 0.00136 1.83553 - R42 1.85167 -0.00057 0.00000 -0.00880 -0.00201 1.84966 - R43 1.83250 0.00029 0.00000 -0.01040 -0.00269 1.82981 - A1 1.82821 0.00167 0.00000 -0.04482 -0.00574 1.82246 - A2 2.08914 -0.00230 0.00000 -0.03234 -0.00330 2.08585 - A3 1.81604 0.00024 0.00000 0.02781 0.00488 1.82092 - A4 3.09290 -0.00231 0.00000 0.02146 0.00344 3.09634 - A5 2.79033 -0.00044 0.00000 -0.05547 -0.00144 2.78889 - A6 2.34551 -0.00077 0.00000 -0.01458 0.00334 2.34885 - A7 1.38758 0.00069 0.00000 0.17202 0.00460 1.39218 - A8 3.14159 0.00322 0.00000 0.32941 0.00000 3.14159 - A9 1.75401 0.00208 0.00000 0.11051 -0.00460 1.74941 - A10 1.73508 0.00075 0.00000 0.01285 0.00259 1.73767 - A11 2.21494 0.00314 0.00000 0.02264 -0.01193 2.20300 - A12 3.12480 0.00007 0.00000 -0.01197 -0.00250 3.12231 - A13 2.37870 0.00057 0.00000 -0.01559 -0.00432 2.37438 - A14 0.76332 -0.00057 0.00000 0.01543 0.00426 0.76758 - A15 1.84227 0.00055 0.00000 0.01550 -0.00003 1.84224 - A16 1.46169 0.00022 0.00000 0.01074 0.00161 1.46330 - A17 2.97056 -0.00080 0.00000 -0.02854 -0.00191 2.96865 - A18 1.54468 -0.00000 0.00000 -0.01271 -0.00204 1.54264 - A19 0.99537 0.00150 0.00000 -0.06703 -0.00839 0.98697 - A20 1.83631 0.00001 0.00000 -0.00163 -0.00034 1.83597 - A21 2.07535 -0.00004 0.00000 -0.00168 -0.00037 2.07498 - A22 2.05746 0.00015 0.00000 0.00758 0.00217 2.05963 - A23 2.06281 -0.00008 0.00000 -0.00009 -0.00020 2.06261 - A24 1.38767 -0.00010 0.00000 0.00316 0.00034 1.38800 - A25 1.84501 0.00003 0.00000 0.00374 0.00132 1.84633 - A26 1.23301 -0.00061 0.00000 0.00344 0.00150 1.23451 - A27 1.85264 0.00047 0.00000 -0.01685 -0.00481 1.84783 - A28 2.93125 -0.00040 0.00000 -0.02201 -0.00546 2.92580 - A29 1.97866 0.00011 0.00000 0.00579 0.00042 1.97908 - A30 2.49049 0.00001 0.00000 -0.00990 -0.00207 2.48842 - A31 1.77561 -0.00008 0.00000 -0.00137 0.00026 1.77587 - A32 2.51937 0.00015 0.00000 -0.00302 -0.00056 2.51881 - A33 0.82456 -0.00013 0.00000 0.01410 0.00353 0.82809 - A34 2.29432 -0.00009 0.00000 -0.00292 -0.00138 2.29294 - A35 2.20914 -0.00004 0.00000 0.00219 0.00004 2.20917 - A36 1.32450 -0.00087 0.00000 0.05165 0.00359 1.32809 - A37 1.94091 -0.00045 0.00000 0.03340 0.00152 1.94242 - A38 1.94392 -0.00009 0.00000 -0.00289 0.00056 1.94448 - A39 1.58565 0.00023 0.00000 -0.04285 -0.00425 1.58141 - A40 0.81467 0.00011 0.00000 -0.02234 -0.00255 0.81212 - A41 1.59947 0.00068 0.00000 0.01562 0.00391 1.60337 - A42 2.55708 -0.00122 0.00000 -0.01700 -0.00275 2.55433 - A43 1.83987 0.00034 0.00000 0.00600 0.00225 1.84212 - A44 2.01486 -0.00071 0.00000 0.00456 0.00054 2.01540 - A45 2.31022 -0.00018 0.00000 0.02685 0.00320 2.31342 - A46 1.83986 0.00063 0.00000 -0.00024 -0.00055 1.83931 - A47 2.06867 -0.00050 0.00000 0.02635 0.00433 2.07300 - A48 1.83538 0.00009 0.00000 -0.00257 -0.00068 1.83471 - A49 2.09480 -0.00035 0.00000 0.01238 0.00325 2.09805 - A50 1.85703 0.00037 0.00000 0.01393 0.00348 1.86051 - A51 2.34578 0.00022 0.00000 -0.01107 -0.00294 2.34284 - A52 2.55751 -0.00045 0.00000 -0.01879 -0.00473 2.55279 - A53 2.65607 -0.00045 0.00000 -0.00799 -0.00128 2.65479 - A54 1.82254 0.00081 0.00000 0.00673 0.00168 1.82423 - A55 1.66664 -0.00456 0.00000 0.02226 0.00610 1.67274 - A56 2.62552 0.00248 0.00000 -0.02120 -0.00537 2.62016 - A57 1.84232 -0.00008 0.00000 -0.00067 0.00028 1.84261 - A58 3.11921 -0.00029 0.00000 0.00561 0.00067 3.11988 - A59 2.80890 0.00023 0.00000 -0.00020 -0.00048 2.80842 - A60 1.85852 -0.00005 0.00000 -0.00525 -0.00116 1.85736 - A61 1.53235 0.00007 0.00000 -0.00132 -0.00016 1.53219 - A62 2.55546 -0.00011 0.00000 -0.00345 -0.00106 2.55441 - A63 1.68323 0.00000 0.00000 -0.00019 -0.00003 1.68320 - A64 2.54581 -0.00014 0.00000 -0.00326 -0.00110 2.54472 - A65 1.03780 -0.00016 0.00000 -0.00220 -0.00090 1.03690 - A66 3.48910 0.00283 0.00000 0.12336 -0.00201 3.48708 - A67 3.19464 0.00090 0.00000 0.03364 -0.00835 3.18629 - A68 1.95013 -0.00016 0.00000 0.04541 0.00130 1.95144 - A69 3.08387 -0.00072 0.00000 -0.00319 0.00864 3.09251 - D1 -3.03869 0.00048 0.00000 0.02327 0.00496 -3.03373 - D2 -1.01320 0.00075 0.00000 0.00630 0.00499 -1.00822 - D3 0.96160 -0.00055 0.00000 -0.03552 -0.00837 0.95323 - D4 2.07680 -0.00153 0.00000 -0.06109 0.00219 2.07899 - D5 -1.24523 0.00113 0.00000 0.01011 -0.00416 -1.24939 - D6 -0.13004 0.00015 0.00000 -0.01545 0.00639 -0.12364 - D7 0.90148 -0.00167 0.00000 -0.07066 -0.01990 0.88158 - D8 -2.15728 -0.00090 0.00000 0.00390 -0.00291 -2.16019 - D9 2.93330 -0.00064 0.00000 -0.12512 -0.02541 2.90790 - D10 -0.12546 0.00013 0.00000 -0.05056 -0.00842 -0.13388 - D11 2.51112 -0.00018 0.00000 -0.02899 -0.00462 2.50649 - D12 1.96855 0.00016 0.00000 -0.01677 -0.00313 1.96542 - D13 -2.26799 0.00024 0.00000 0.01027 0.00102 -2.26697 - D14 -0.08773 0.00093 0.00000 -0.01003 -0.00216 -0.08989 - D15 -0.46412 -0.00001 0.00000 0.06975 0.01313 -0.45099 - D16 0.07561 0.00004 0.00000 0.02439 0.00591 0.08151 - D17 0.43247 -0.00077 0.00000 0.04800 0.01454 0.44701 - D18 3.04957 0.00149 0.00000 0.07187 0.00092 3.05049 - D19 -0.09202 -0.00019 0.00000 -0.10027 0.00092 -0.09110 - D20 -1.92913 -0.00008 0.00000 0.01935 0.00429 -1.92484 - D21 -0.34195 0.00011 0.00000 -0.01389 -0.00316 -0.34511 - D22 -1.38940 0.00028 0.00000 0.00535 -0.00294 -1.39234 - D23 0.19778 0.00047 0.00000 -0.02789 -0.01039 0.18739 - D24 2.94365 0.00044 0.00000 -0.04006 -0.00424 2.93941 - D25 -1.75236 0.00063 0.00000 -0.07329 -0.01169 -1.76404 - D26 -1.50555 0.00095 0.00000 0.16388 0.00569 -1.49985 - D27 1.02068 0.00000 0.00000 0.03545 0.00868 1.02936 - D28 3.05652 0.00146 0.00000 -0.07407 -0.00751 3.04901 - D29 -1.56028 0.00044 0.00000 -0.00020 0.00044 -1.55983 - D30 1.36834 0.00002 0.00000 -0.01963 -0.00432 1.36402 - D31 3.11818 0.00031 0.00000 0.02105 0.00545 3.12363 - D32 -0.23638 -0.00012 0.00000 0.00163 0.00068 -0.23570 - D33 1.54495 0.00002 0.00000 0.02906 0.00663 1.55158 - D34 -1.96568 0.00022 0.00000 0.00446 0.00045 -1.96523 - D35 -1.62093 0.00011 0.00000 0.01213 0.00314 -1.61779 - D36 1.15163 0.00031 0.00000 -0.01247 -0.00304 1.14858 - D37 3.05210 0.00029 0.00000 0.01607 0.00193 3.05403 - D38 -0.14430 0.00004 0.00000 0.00424 0.00062 -0.14368 - D39 2.01270 -0.00116 0.00000 -0.00307 0.00322 2.01592 - D40 -0.80322 -0.00119 0.00000 0.01435 0.00758 -0.79563 - D41 -1.67714 -0.00055 0.00000 -0.01403 -0.00045 -1.67760 - D42 0.74139 -0.00012 0.00000 -0.00330 0.00012 0.74151 - D43 2.65752 -0.00034 0.00000 -0.00344 0.00020 2.65772 - D44 -0.46628 -0.00054 0.00000 0.00295 -0.00050 -0.46677 - D45 1.14918 -0.00047 0.00000 -0.02906 -0.00461 1.14457 - D46 -2.71547 -0.00004 0.00000 -0.01833 -0.00404 -2.71951 - D47 -0.79934 -0.00026 0.00000 -0.01847 -0.00396 -0.80330 - D48 2.36005 -0.00046 0.00000 -0.01208 -0.00466 2.35539 - D49 0.93085 -0.00036 0.00000 0.00266 0.00081 0.93166 - D50 2.02096 0.00010 0.00000 0.00488 0.00127 2.02223 - D51 -2.00203 -0.00003 0.00000 0.00021 0.00006 -2.00197 - D52 -0.00662 -0.00002 0.00000 -0.00535 -0.00136 -0.00798 - D53 -2.05567 0.00011 0.00000 -0.00156 -0.00020 -2.05587 - D54 -2.26958 0.00001 0.00000 -0.00036 0.00001 -2.26956 - D55 -0.00888 0.00002 0.00000 -0.00139 -0.00031 -0.00919 - D56 -0.22279 -0.00008 0.00000 -0.00020 -0.00010 -0.22289 - D57 -1.98833 0.00006 0.00000 -0.01773 -0.00412 -1.99245 - D58 2.95958 0.00010 0.00000 0.01724 0.00432 2.96390 - D59 0.66168 0.00022 0.00000 -0.00189 -0.00094 0.66074 - D60 2.50181 0.00014 0.00000 0.01284 0.00242 2.50423 - D61 1.93177 -0.00006 0.00000 -0.04079 -0.01019 1.92158 - D62 -2.51129 -0.00014 0.00000 -0.02606 -0.00683 -2.51812 - D63 2.94625 0.00009 0.00000 -0.00631 -0.00155 2.94470 - D64 0.02984 -0.00003 0.00000 0.01117 0.00275 0.03259 - D65 -0.81086 -0.00028 0.00000 0.01079 0.00248 -0.80839 - D66 -2.83359 -0.00014 0.00000 0.01109 0.00311 -2.83048 - D67 1.98573 -0.00007 0.00000 -0.01106 -0.00322 1.98251 - D68 -0.03700 0.00007 0.00000 -0.01077 -0.00258 -0.03959 - D69 -1.04357 0.00016 0.00000 -0.01116 -0.00237 -1.04595 - D70 -0.73047 0.00011 0.00000 -0.00870 -0.00178 -0.73225 - D71 1.96126 0.00005 0.00000 -0.01129 -0.00253 1.95873 - D72 0.03509 -0.00008 0.00000 0.00861 0.00202 0.03711 - D73 0.34819 -0.00013 0.00000 0.01106 0.00261 0.35081 - D74 3.03993 -0.00018 0.00000 0.00847 0.00186 3.04179 - D75 0.49028 -0.00055 0.00000 0.00871 0.00019 0.49047 - D76 -0.26890 0.00029 0.00000 -0.00437 -0.00060 -0.26950 - D77 -1.61871 -0.00040 0.00000 -0.00997 -0.00273 -1.62144 - D78 2.26472 -0.00087 0.00000 -0.02210 -0.00384 2.26088 - D79 -0.45788 -0.00023 0.00000 0.02629 0.00248 -0.45540 - D80 -1.59583 0.00023 0.00000 -0.01427 0.00069 -1.59514 - D81 -2.44859 0.00032 0.00000 0.01009 0.00289 -2.44571 - D82 1.67945 -0.00160 0.00000 -0.14459 -0.00084 1.67861 - D83 0.27534 -0.00022 0.00000 0.01904 0.00475 0.28009 - D84 -3.01638 -0.00067 0.00000 0.00626 0.00101 -3.01537 - D85 -0.25964 0.00015 0.00000 -0.00464 -0.00075 -0.26039 - D86 2.53263 0.00028 0.00000 -0.03966 -0.00968 2.52295 - D87 0.19097 -0.00074 0.00000 -0.04646 -0.01072 0.18025 - D88 -3.09346 0.00026 0.00000 0.01603 0.00433 -3.08913 - D89 -1.59161 -0.00062 0.00000 0.02561 0.00623 -1.58538 - D90 2.43566 0.00003 0.00000 -0.00592 -0.00141 2.43425 - D91 3.06567 -0.00023 0.00000 -0.00415 -0.00136 3.06430 - D92 2.18682 -0.00012 0.00000 -0.00484 -0.00130 2.18552 - Item Value Threshold Converged? - Maximum Force 0.004556 0.000450 NO - RMS Force 0.000942 0.000300 NO - Maximum Displacement 0.118782 0.001800 NO - RMS Displacement 0.025660 0.001200 NO - Predicted change in Energy=-3.124439D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:25:26 2024, MaxMem= 13421772800 cpu: 38.1 elap: 2.5 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.557067 3.663745 -1.020130 - 2 1 0 -0.618450 3.746754 -1.293844 - 3 1 0 -1.779132 2.732593 -1.195284 - 4 8 0 -1.651572 0.362505 -1.136474 - 5 1 0 -0.708381 0.592779 -0.968978 - 6 1 0 -1.598739 -0.619125 -1.112116 - 7 8 0 1.063307 0.134792 -0.637909 - 8 1 0 1.380600 0.485778 0.211170 - 9 1 0 0.917392 -0.826271 -0.487999 - 10 8 0 0.921724 -4.068889 1.980246 - 11 1 0 1.473149 -3.740891 2.710538 - 12 1 0 0.274965 -4.663873 2.396590 - 13 8 0 -2.356876 -2.395784 -1.433284 - 14 1 0 -1.474842 -2.664409 -1.098387 - 15 1 0 -2.996183 -2.704386 -0.770827 - 16 8 0 0.288418 -2.484118 -0.380211 - 17 1 0 0.244075 -2.731107 0.565225 - 18 1 0 0.878332 -3.187088 -0.744187 - 19 8 0 1.245342 3.993780 -1.805461 - 20 1 0 1.833591 3.425681 -1.280636 - 21 1 0 1.395866 3.739455 -2.732094 - 22 8 0 -3.080053 0.833441 1.186020 - 23 1 0 -2.597260 0.643987 0.341597 - 24 1 0 -4.024143 0.763585 0.964606 - 25 8 0 -0.590203 6.660893 1.290908 - 26 1 0 0.017917 6.744570 0.516956 - 27 1 0 -0.595072 7.539219 1.705411 - 28 8 0 -2.485998 3.620701 1.796350 - 29 1 0 -2.069806 3.948258 0.967863 - 30 1 0 -2.666090 2.670209 1.622574 - 31 8 0 1.115312 6.738078 -0.996977 - 32 1 0 1.173652 5.798116 -1.271517 - 33 1 0 2.028038 7.011922 -0.808817 - 34 8 0 1.892361 -4.733010 -0.609851 - 35 1 0 1.832604 -4.760105 0.366744 - 36 1 0 2.835761 -4.753808 -0.827013 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981230 0.000000 - 3 H 0.973158 1.544480 0.000000 - 4 O 3.304642 3.541927 2.374246 0.000000 - 5 H 3.186491 3.171938 2.403440 0.985236 0.000000 - 6 H 4.284061 4.478269 3.357598 0.983352 1.510608 - 7 O 4.412025 4.037924 3.890847 2.769654 1.859633 - 8 H 4.499496 4.110382 4.124342 3.320453 2.401674 - 9 H 5.154256 4.890884 4.520730 2.904011 2.210922 - 10 O 8.656807 8.612554 7.977391 5.997753 5.752070 - 11 H 8.827725 8.744981 8.230356 6.434379 6.089220 - 12 H 9.185834 9.228008 8.475173 6.438832 6.318734 - 13 O 6.126033 6.385322 5.166302 2.862465 3.444506 - 14 H 6.329172 6.471060 5.406441 3.032308 3.348653 - 15 H 6.533475 6.895242 5.587675 3.368604 4.018034 - 16 O 6.450701 6.362461 5.670377 3.526862 3.287484 - 17 H 6.830198 6.794319 6.086441 4.007454 3.782746 - 18 H 7.276072 7.114819 6.504477 4.376518 4.105554 - 19 O 2.929021 1.948459 3.333219 4.693166 4.010429 - 20 H 3.408974 2.473008 3.679595 4.642218 3.818912 - 21 H 3.414143 2.475093 3.668265 4.820444 4.175884 - 22 O 3.898359 4.549353 3.312066 2.767005 3.213528 - 23 H 3.472066 4.027098 2.719119 1.777147 2.299585 - 24 H 4.293782 5.059510 3.685402 3.194448 3.842161 - 25 O 3.906228 3.895375 4.798567 6.832889 6.476347 - 26 H 3.786119 3.559616 4.717745 6.800866 6.370247 - 27 H 4.834595 4.835170 5.737568 7.790875 7.444343 - 28 O 2.966029 3.612883 3.199730 4.462462 4.469371 - 29 H 2.072671 2.694877 2.498307 4.178610 4.106590 - 30 H 3.033304 3.722536 2.954811 3.737257 3.855448 - 31 O 4.073533 3.470170 4.945811 6.951478 6.410253 - 32 H 3.474991 2.724007 4.257015 6.127479 5.543385 - 33 H 4.909982 4.230895 5.740780 7.606684 6.979903 - 34 O 9.086935 8.870085 8.340132 6.229050 5.937748 - 35 H 9.185561 9.007323 8.463160 6.374972 6.074052 - 36 H 9.496812 9.187441 8.802219 6.812384 6.416158 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.807089 0.000000 - 8 H 3.442145 0.972009 0.000000 - 9 H 2.600643 0.983568 1.557200 0.000000 - 10 O 5.274117 4.954363 4.907666 4.075148 0.000000 - 11 H 5.813312 5.138188 4.911225 4.362856 0.972100 - 12 H 5.672898 5.732089 5.702402 4.843631 0.972443 - 13 O 1.958172 4.328289 4.997635 3.752035 5.020029 - 14 H 2.049079 3.806542 4.448839 3.078004 4.146574 - 15 H 2.533306 4.955608 5.504334 4.350101 4.977978 - 16 O 2.752317 2.743274 3.219142 1.776425 2.912788 - 17 H 3.266482 3.214350 3.430072 2.278385 2.061833 - 18 H 3.586877 3.328723 3.828175 2.374998 2.863912 - 19 O 5.463370 4.035852 4.048601 5.007608 8.913077 - 20 H 5.307518 3.440405 3.327720 4.421175 8.223955 - 21 H 5.530752 4.182081 4.387420 5.109868 9.132426 - 22 O 3.096072 4.580639 4.579151 4.640748 6.377919 - 23 H 2.169279 3.823409 3.983141 3.899059 6.105704 - 24 H 3.479546 5.370808 5.464073 5.390405 6.988986 - 25 O 7.732421 7.003172 6.571297 7.841873 10.857686 - 26 H 7.713071 6.790856 6.412713 7.690034 10.949383 - 27 H 8.689326 7.941468 7.475766 8.779523 11.710013 - 28 O 5.217521 5.538478 5.224090 6.047882 8.412859 - 29 H 5.040754 5.190128 4.946378 5.817131 8.616776 - 30 H 4.408796 5.044454 4.810353 5.433344 7.643021 - 31 O 7.842689 6.613246 6.373480 7.584036 11.211239 - 32 H 6.992320 5.699726 5.519250 6.675482 10.392075 - 33 H 8.454489 6.946570 6.637025 7.922987 11.479860 - 34 O 5.418865 4.937977 5.307704 4.028402 2.844608 - 35 H 5.577531 5.055804 5.267618 4.128347 1.977592 - 36 H 6.069735 5.203438 5.536116 4.384133 3.466029 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544702 0.000000 - 13 O 5.800833 5.170953 0.000000 - 14 H 4.935319 4.390278 0.980969 0.000000 - 15 H 5.759269 4.957068 0.970978 1.556719 0.000000 - 16 O 3.540592 3.530175 2.848570 1.912425 3.315072 - 17 H 2.670703 2.662787 3.297185 2.393058 3.504999 - 18 H 3.549032 3.522702 3.401115 2.436407 3.904558 - 19 O 8.959423 9.672322 7.344454 7.227090 7.995400 - 20 H 8.210916 9.021762 7.174452 6.933119 7.820763 - 21 H 9.251150 9.908367 7.308293 7.205515 8.041129 - 22 O 6.631766 6.553021 4.220383 4.475508 4.043823 - 23 H 6.434847 6.375425 3.528200 3.778737 3.550806 - 24 H 7.318388 7.070375 4.302473 4.744051 4.011889 - 25 O 10.699060 11.411458 9.621110 9.667087 9.886756 - 26 H 10.810846 11.565106 9.643089 9.662637 10.001298 - 27 H 11.512111 12.253577 10.566913 10.618348 10.808725 - 28 O 8.408545 8.753135 6.829737 6.993179 6.845248 - 29 H 8.643637 9.039248 6.789315 6.953470 6.938220 - 30 H 7.708382 7.939625 5.924371 6.105804 5.892673 - 31 O 11.121263 11.925895 9.781303 9.753253 10.301246 - 32 H 10.341137 11.122763 8.923609 8.868981 9.483183 - 33 H 11.327698 12.234054 10.398190 10.294921 10.938505 - 34 O 3.490705 3.414593 4.919013 3.981939 5.295195 - 35 H 2.580964 2.560425 5.136327 4.180639 5.370031 - 36 H 3.923898 4.117935 5.735096 4.797972 6.181817 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978171 0.000000 - 18 H 0.987240 1.524716 0.000000 - 19 O 6.701507 7.200471 7.268140 0.000000 - 20 H 6.174468 6.621163 6.702911 0.971707 0.000000 - 21 H 6.744677 7.353034 7.224722 0.972618 1.548156 - 22 O 4.980550 4.913371 5.963150 6.135612 6.078486 - 23 H 4.316617 4.417516 5.285432 5.531415 5.477399 - 24 H 5.563658 5.530828 6.523960 6.773101 6.814757 - 25 O 9.337872 9.456865 10.162723 4.479980 4.791055 - 26 H 9.276140 9.478499 10.048315 3.803557 4.188440 - 27 H 10.276073 10.367439 11.100681 5.318223 5.633478 - 28 O 7.050080 7.022424 8.007437 5.199532 5.307045 - 29 H 6.982406 7.080260 7.907958 4.322454 4.534903 - 30 H 6.269557 6.225854 7.243784 5.366802 5.408003 - 31 O 9.279712 9.636649 9.931212 2.863866 3.401229 - 32 H 8.376961 8.774131 9.005508 1.883047 2.462529 - 33 H 9.663579 9.999857 10.263810 3.273392 3.622368 - 34 O 2.771801 2.846975 1.853693 8.832042 8.186430 - 35 H 2.850011 2.584502 2.149229 9.038465 8.349907 - 36 H 3.440942 3.570222 2.508586 8.944668 8.253131 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.620452 0.000000 - 23 H 5.913929 0.990976 0.000000 - 24 H 7.204019 0.972219 1.561550 0.000000 - 25 O 5.353860 6.337946 6.413472 6.832031 0.000000 - 26 H 4.635276 6.707199 6.639806 7.232622 0.987833 - 27 H 6.171993 7.170241 7.308418 7.629976 0.971233 - 28 O 5.965717 2.914485 3.315044 3.349746 3.618325 - 29 H 5.073871 3.281810 3.404207 3.736520 3.106762 - 30 H 6.050282 1.932786 2.398169 2.431551 4.510529 - 31 O 3.475784 7.565138 7.260366 8.121353 2.854673 - 32 H 2.533919 6.984375 6.586878 7.573891 3.228249 - 33 H 3.848074 8.261089 7.954083 8.877817 3.374500 - 34 O 8.748319 7.676941 7.069232 8.227788 11.815119 - 35 H 9.057376 7.489537 6.987741 8.072798 11.711672 - 36 H 8.822593 8.382512 7.747229 8.983864 12.104471 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.555522 0.000000 - 28 O 4.202975 4.351856 0.000000 - 29 H 3.518703 3.951432 0.983311 0.000000 - 30 H 5.002670 5.291809 0.982887 1.554867 0.000000 - 31 O 1.869843 3.296990 5.521789 4.667834 6.140734 - 32 H 2.330265 3.875814 5.248427 4.353943 5.736130 - 33 H 2.422754 3.671525 6.218022 5.416175 6.840831 - 34 O 11.684095 12.734024 9.733670 9.672248 8.976126 - 35 H 11.647884 12.607895 9.535827 9.561681 8.776383 - 36 H 11.914664 13.011622 10.263312 10.149490 9.559648 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.980971 0.000000 - 33 H 0.971320 1.554797 0.000000 - 34 O 11.503892 10.576339 11.747400 0.000000 - 35 H 11.600968 10.704865 11.832191 0.978797 0.000000 - 36 H 11.621200 10.691272 11.793437 0.968295 1.559301 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.71D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.778648 -0.594707 1.126872 - 2 1 0 2.793233 0.382930 1.044263 - 3 1 0 1.870451 -0.800503 1.409472 - 4 8 0 -0.503044 -0.860210 1.410879 - 5 1 0 -0.349206 -0.026751 0.908514 - 6 1 0 -1.486085 -0.884939 1.411462 - 7 8 0 -0.948248 1.473779 -0.012241 - 8 1 0 -0.636761 1.488050 -0.932879 - 9 1 0 -1.897455 1.220335 -0.058893 - 10 8 0 -5.170513 0.123925 -2.224951 - 11 1 0 -4.898121 0.397272 -3.117175 - 12 1 0 -5.720379 -0.667102 -2.357500 - 13 8 0 -3.193279 -1.593674 2.057699 - 14 1 0 -3.534775 -0.910321 1.442306 - 15 1 0 -3.462251 -2.447000 1.680489 - 16 8 0 -3.503201 0.485934 0.135843 - 17 1 0 -3.761405 0.089211 -0.720170 - 18 1 0 -4.243678 1.119057 0.295502 - 19 8 0 2.903613 2.318226 0.846933 - 20 1 0 2.283216 2.640033 0.171832 - 21 1 0 2.653552 2.773784 1.669078 - 22 8 0 0.039069 -2.991876 -0.267938 - 23 1 0 -0.173377 -2.252107 0.356274 - 24 1 0 0.046095 -3.796184 0.278184 - 25 8 0 5.653902 -0.324135 -1.503399 - 26 1 0 5.702885 0.525197 -1.001354 - 27 1 0 6.523093 -0.418981 -1.926251 - 28 8 0 2.761679 -2.472503 -1.168977 - 29 1 0 3.069520 -1.766130 -0.558100 - 30 1 0 1.830932 -2.640996 -0.901791 - 31 8 0 5.636192 2.089474 0.020850 - 32 1 0 4.699137 2.179825 0.296658 - 33 1 0 5.835484 2.890049 -0.491815 - 34 8 0 -5.865414 1.912413 -0.124899 - 35 1 0 -5.903729 1.504766 -1.013943 - 36 1 0 -5.955603 2.867331 -0.257539 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5348609 0.1475949 0.1346776 - Leave Link 202 at Mon Mar 18 18:25:26 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.7381111117 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3428 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.32D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 188 - GePol: Fraction of low-weight points (<1% of avg) = 5.48% - GePol: Cavity surface area = 421.308 Ang**2 - GePol: Cavity volume = 370.208 Ang**3 - Leave Link 301 at Mon Mar 18 18:25:26 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.38D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 273 273 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:25:27 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:25:27 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999982 -0.005936 0.000239 -0.000686 Ang= -0.69 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.439563468331 - Leave Link 401 at Mon Mar 18 18:25:28 2024, MaxMem= 13421772800 cpu: 24.0 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35253552. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1055. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2518 1408. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1055. - Iteration 1 A^-1*A deviation from orthogonality is 9.74D-14 for 1728 1674. - E= -917.243799298466 - DIIS: error= 5.26D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.243799298466 IErMin= 1 ErrMin= 5.26D-04 - ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.97D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.516 Goal= None Shift= 0.000 - RMSDP=9.70D-05 MaxDP=2.80D-03 OVMax= 3.76D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 9.70D-05 CP: 1.00D+00 - E= -917.244101410486 Delta-E= -0.000302112020 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244101410486 IErMin= 2 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 1.97D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.155D-01 0.984D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.155D-01 0.985D+00 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=1.82D-05 MaxDP=7.40D-04 DE=-3.02D-04 OVMax= 9.61D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.77D-05 CP: 1.00D+00 1.04D+00 - E= -917.244097063484 Delta-E= 0.000004347002 Rises=F Damp=F - DIIS: error= 2.04D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244101410486 IErMin= 2 ErrMin= 1.34D-04 - ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 9.08D-06 - IDIUse=3 WtCom= 4.12D-01 WtEn= 5.88D-01 - Coeff-Com: -0.351D-01 0.607D+00 0.428D+00 - Coeff-En: 0.000D+00 0.603D+00 0.397D+00 - Coeff: -0.144D-01 0.605D+00 0.410D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=8.96D-06 MaxDP=4.66D-04 DE= 4.35D-06 OVMax= 5.37D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.19D-06 CP: 1.00D+00 1.06D+00 5.96D-01 - E= -917.244109796199 Delta-E= -0.000012732715 Rises=F Damp=F - DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244109796199 IErMin= 4 ErrMin= 1.22D-05 - ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 9.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-01 0.120D+00 0.103D+00 0.788D+00 - Coeff: -0.117D-01 0.120D+00 0.103D+00 0.788D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.11D-06 MaxDP=4.76D-05 DE=-1.27D-05 OVMax= 4.36D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 9.40D-07 CP: 1.00D+00 1.06D+00 6.17D-01 1.02D+00 - E= -917.244109837904 Delta-E= -0.000000041705 Rises=F Damp=F - DIIS: error= 3.74D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244109837904 IErMin= 5 ErrMin= 3.74D-06 - ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 5.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.366D-02 0.282D-01 0.271D-01 0.339D+00 0.609D+00 - Coeff: -0.366D-02 0.282D-01 0.271D-01 0.339D+00 0.609D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=3.56D-07 MaxDP=1.46D-05 DE=-4.17D-08 OVMax= 1.79D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.06D-07 CP: 1.00D+00 1.06D+00 6.20D-01 1.04D+00 8.75D-01 - E= -917.244109843931 Delta-E= -0.000000006027 Rises=F Damp=F - DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244109843931 IErMin= 6 ErrMin= 1.99D-06 - ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 1.10D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.352D-03-0.833D-02-0.564D-02 0.273D-01 0.357D+00 0.629D+00 - Coeff: 0.352D-03-0.833D-02-0.564D-02 0.273D-01 0.357D+00 0.629D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.37D-07 MaxDP=5.43D-06 DE=-6.03D-09 OVMax= 5.94D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.47D-08 CP: 1.00D+00 1.06D+00 6.22D-01 1.05D+00 9.24D-01 - CP: 6.59D-01 - E= -917.244109846089 Delta-E= -0.000000002158 Rises=F Damp=F - DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244109846089 IErMin= 7 ErrMin= 1.62D-07 - ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-03-0.351D-02-0.243D-02 0.677D-02 0.130D+00 0.241D+00 - Coeff-Com: 0.627D+00 - Coeff: 0.172D-03-0.351D-02-0.243D-02 0.677D-02 0.130D+00 0.241D+00 - Coeff: 0.627D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.60D-08 MaxDP=8.43D-07 DE=-2.16D-09 OVMax= 9.87D-07 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.47D-08 CP: 1.00D+00 1.06D+00 6.22D-01 1.05D+00 9.27D-01 - CP: 6.69D-01 9.00D-01 - E= -917.244109846105 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 9.99D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.244109846105 IErMin= 8 ErrMin= 9.99D-08 - ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-12 BMatP= 1.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.482D-04-0.835D-03-0.582D-03-0.250D-03 0.223D-01 0.466D-01 - Coeff-Com: 0.381D+00 0.552D+00 - Coeff: 0.482D-04-0.835D-03-0.582D-03-0.250D-03 0.223D-01 0.466D-01 - Coeff: 0.381D+00 0.552D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=6.55D-09 MaxDP=3.62D-07 DE=-1.58D-11 OVMax= 4.49D-07 - - Error on total polarization charges = 0.01823 - SCF Done: E(RB3LYP) = -917.244109846 A.U. after 8 cycles - NFock= 8 Conv=0.65D-08 -V/T= 2.0094 - KE= 9.086630532833D+02 PE=-3.817467577931D+03 EE= 1.164822303689D+03 - Leave Link 502 at Mon Mar 18 18:25:41 2024, MaxMem= 13421772800 cpu: 335.6 elap: 13.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 275 - Leave Link 701 at Mon Mar 18 18:25:43 2024, MaxMem= 13421772800 cpu: 40.2 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:25:43 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:25:45 2024, MaxMem= 13421772800 cpu: 57.4 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.94762225D+00 4.36147459D+00-2.25898225D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003204462 -0.002159968 -0.000580105 - 2 1 -0.001447573 0.001119874 0.000683706 - 3 1 -0.001771984 0.000348190 -0.000351157 - 4 8 0.008788855 -0.001346569 0.004657742 - 5 1 0.000752445 0.000980062 0.000160639 - 6 1 -0.013867620 0.002623126 -0.006604041 - 7 8 0.003002892 0.006785468 0.002514731 - 8 1 -0.000313347 -0.000385142 -0.001702787 - 9 1 -0.000358311 -0.003736512 -0.000869420 - 10 8 -0.000057066 -0.000079885 0.000468276 - 11 1 -0.000387239 -0.000052269 -0.000390759 - 12 1 0.000396678 0.000415386 -0.000423248 - 13 8 0.001951243 0.000089274 0.001039208 - 14 1 0.001297730 -0.002334677 0.001245971 - 15 1 0.000779730 0.000365788 -0.000566575 - 16 8 -0.001350319 -0.002909143 0.000500201 - 17 1 0.000110261 -0.000760351 0.000870295 - 18 1 0.000852061 0.000358311 -0.000431513 - 19 8 -0.001415501 -0.000490477 0.000560887 - 20 1 -0.000083193 -0.000044012 -0.000306670 - 21 1 -0.000122378 0.000949984 0.000814405 - 22 8 -0.001309145 0.000307044 -0.000558796 - 23 1 -0.000256511 0.001025294 0.000455027 - 24 1 0.001876238 0.000668798 0.000677853 - 25 8 0.003787748 0.002516217 -0.002409925 - 26 1 -0.002690563 -0.000229646 0.002231604 - 27 1 -0.000389867 -0.001510317 -0.000714943 - 28 8 0.002804986 0.000033883 -0.003611328 - 29 1 -0.003244541 -0.003964057 0.003464566 - 30 1 -0.000576285 0.001494084 -0.000704825 - 31 8 0.000063362 0.000106309 0.001829179 - 32 1 0.001517733 0.000099404 -0.001623302 - 33 1 -0.001103122 -0.000557769 -0.000294149 - 34 8 -0.001802688 -0.000040781 0.000047919 - 35 1 -0.000283459 0.000156018 0.000451251 - 36 1 0.001644288 0.000159063 -0.000529915 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013867620 RMS 0.002372877 - Leave Link 716 at Mon Mar 18 18:25:45 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007160011 RMS 0.001469740 - Search for a local minimum. - Step number 59 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14697D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 49 52 53 55 56 - 57 58 59 54 - ITU= 0 0 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 0 - ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 - ITU= -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.03925 0.00000 0.00007 0.00036 0.00058 - Eigenvalues --- 0.00115 0.00340 0.00357 0.00447 0.00531 - Eigenvalues --- 0.00570 0.00625 0.00657 0.00725 0.00805 - Eigenvalues --- 0.00840 0.00850 0.00994 0.01104 0.01220 - Eigenvalues --- 0.01293 0.01410 0.01502 0.01727 0.01874 - Eigenvalues --- 0.02171 0.02360 0.02595 0.02741 0.02832 - Eigenvalues --- 0.03240 0.03575 0.03752 0.04086 0.04268 - Eigenvalues --- 0.04527 0.04698 0.04931 0.05122 0.05505 - Eigenvalues --- 0.05679 0.05915 0.06112 0.06610 0.06742 - Eigenvalues --- 0.07170 0.07916 0.07973 0.08746 0.09073 - Eigenvalues --- 0.09497 0.09567 0.09708 0.10833 0.11424 - Eigenvalues --- 0.12156 0.12493 0.12948 0.13468 0.14141 - Eigenvalues --- 0.14262 0.14947 0.15219 0.15606 0.15933 - Eigenvalues --- 0.16035 0.16130 0.16212 0.16476 0.17331 - Eigenvalues --- 0.18016 0.18474 0.19731 0.20404 0.23898 - Eigenvalues --- 0.29360 0.37503 0.41247 0.41813 0.43058 - Eigenvalues --- 0.44485 0.47469 0.48275 0.50082 0.50602 - Eigenvalues --- 0.51480 0.51782 0.52688 0.53096 0.53341 - Eigenvalues --- 0.53360 0.53421 0.53456 0.53673 0.54195 - Eigenvalues --- 0.55082 0.56232 0.58883 0.60711 0.64698 - Eigenvalues --- 0.68970 1.22172 - Eigenvalue 1 is -3.93D-02 should be greater than 0.000000 Eigenvector: - A8 A7 D26 D82 D28 - 1 0.52809 0.29298 0.26084 -0.25054 -0.19323 - R4 A66 D19 A9 R24 - 1 0.18603 0.18463 -0.17074 0.16254 0.13325 - RFO step: Lambda=-3.95726087D-02 EMin=-3.92546685D-02 - I= 1 Eig= -3.93D-02 Dot1= 2.09D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 2.09D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.32D-04. - Skip linear search -- no minimum in search direction. - SLEqS3 Cycle: 128 Max:0.372834 RMS:0.642955E-01 Conv:0.189283E-01 - Iteration 1 RMS(Cart)= 0.01194243 RMS(Int)= 0.04079749 - Iteration 2 RMS(Cart)= 0.00092678 RMS(Int)= 0.38147805 - New curvilinear step failed, DQL= 8.59D+00 SP=-1.35D-01. - ITry= 1 IFail=1 DXMaxC= 3.96D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 114 Max:0.225753 RMS: 1513.69 Conv:0.946412E-02 - Iteration 1 RMS(Cart)= 0.07305381 RMS(Int)= 0.01827533 - New curvilinear step failed, DQL= 5.42D+00 SP=-1.80D-02. - ITry= 2 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 115 Max:0.112285 RMS: 756.847 Conv:0.473206E-02 - Iteration 1 RMS(Cart)= 0.03842677 RMS(Int)= 0.00914498 - New curvilinear step failed, DQL= 5.43D+00 SP=-3.68D-02. - ITry= 3 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 129 Max:0.563175E-01 RMS:0.938152E-02 Conv:0.236603E-02 - Iteration 1 RMS(Cart)= 0.01905984 RMS(Int)= 0.00455614 - SLEqS3 Cycle: 1081 Max:0.595547E-02 RMS:0.101844E-02 Conv:0.267753E-02 - SLEqS3 Cycle: 119 Max:0.385364E-01 RMS:0.973226E-02 Conv:0.267753E-02 - Iteration 2 RMS(Cart)= 0.00246246 RMS(Int)= 0.00452720 - SLEqS3 Cycle: 353 Max:0.330702E-01 RMS:0.957330E-02 Conv:0.170198E-04 - Iteration 3 RMS(Cart)= 0.00091924 RMS(Int)= 0.00456799 - SLEqS3 Cycle: 1081 Max:0.333032E-01 RMS:0.578482E-02 Conv:0.919597E-06 - SLEqS3 Cycle: 1081 Max:0.596942E-01 RMS:0.978656E-02 Conv:0.919597E-06 - Iteration 4 RMS(Cart)= 0.00720497 RMS(Int)= 0.00438908 - SLEqS3 Cycle: 143 Max:0.572740E-01 RMS:0.931134E-02 Conv:0.821346E-04 - New curvilinear step failed, DQL= 5.44D+00 SP=-3.39D-03. - ITry= 4 IFail=1 DXMaxC= 5.22D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - SLEqS3 Cycle: 115 Max:0.288987E-01 RMS: 189.212 Conv:0.118302E-02 - Iteration 1 RMS(Cart)= 0.00733377 RMS(Int)= 0.00220182 - SLEqS3 Cycle: 45 Max:0.259327E-01 RMS: 53.0121 Conv:0.331203E-03 - Iteration 2 RMS(Cart)= 0.00106007 RMS(Int)= 0.00221972 - SLEqS3 Cycle: 15 Max:0.258957E-01 RMS: 28.2667 Conv:0.176632E-03 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00221971 - ITry= 5 IFail=0 DXMaxC= 2.50D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85426 -0.00332 0.00000 0.01768 0.00015 1.85441 - R2 1.83900 -0.00106 0.00000 -0.03420 -0.00109 1.83792 - R3 3.91678 -0.00185 0.00000 0.01432 0.00085 3.91763 - R4 3.68205 -0.00174 0.00000 0.11162 0.00599 3.68805 - R5 4.48668 -0.00024 0.00000 -0.07990 0.00000 4.48668 - R6 5.13839 -0.00037 0.00000 0.03321 -0.00123 5.13716 - R7 1.86183 0.00383 0.00000 0.01192 0.00099 1.86281 - R8 1.85827 0.00133 0.00000 0.00032 0.00000 1.85827 - R9 3.35832 0.00076 0.00000 -0.01207 0.00073 3.35905 - R10 4.17804 0.00128 0.00000 -0.03599 -0.00063 4.17741 - R11 3.87220 0.00210 0.00000 0.01546 0.00107 3.87327 - R12 5.20113 0.00291 0.00000 0.00214 0.00009 5.20121 - R13 1.83683 -0.00196 0.00000 -0.00278 -0.00012 1.83671 - R14 1.85867 0.00511 0.00000 0.01069 -0.00096 1.85772 - R15 7.62665 -0.00119 0.00000 0.06427 0.00248 7.62914 - R16 6.28848 -0.00011 0.00000 0.04954 0.00273 6.29121 - R17 1.83700 -0.00053 0.00000 -0.00111 -0.00009 1.83691 - R18 1.83765 -0.00050 0.00000 -0.00828 -0.00050 1.83715 - R19 3.89630 -0.00033 0.00000 0.00965 0.00048 3.89678 - R20 3.73711 0.00016 0.00000 -0.00700 -0.00044 3.73667 - R21 4.83850 -0.00023 0.00000 -0.00715 -0.00049 4.83801 - R22 1.85376 -0.00249 0.00000 -0.00035 0.00004 1.85380 - R23 1.83488 -0.00101 0.00000 -0.00097 -0.00006 1.83482 - R24 4.60414 -0.00200 0.00000 0.07995 0.00463 4.60877 - R25 1.84847 0.00074 0.00000 -0.00393 -0.00038 1.84810 - R26 1.86561 0.00078 0.00000 0.01095 0.00117 1.86678 - R27 4.06145 -0.00050 0.00000 -0.00355 -0.00058 4.06087 - R28 1.83626 -0.00030 0.00000 0.00094 -0.00043 1.83583 - R29 1.83798 -0.00084 0.00000 -0.00107 0.00011 1.83809 - R30 3.55844 -0.00022 0.00000 -0.04258 -0.00367 3.55478 - R31 4.78841 -0.00021 0.00000 -0.01014 -0.00076 4.78765 - R32 1.87267 0.00002 0.00000 -0.00646 -0.00006 1.87261 - R33 1.83723 -0.00203 0.00000 -0.00403 -0.00009 1.83714 - R34 1.86673 -0.00342 0.00000 -0.00118 -0.00006 1.86668 - R35 1.83536 -0.00167 0.00000 -0.01112 -0.00064 1.83473 - R36 6.83764 0.00065 0.00000 0.01739 0.00120 6.83884 - R37 5.87093 0.00030 0.00000 -0.01613 -0.00095 5.86998 - R38 1.85819 -0.00551 0.00000 0.02123 0.00124 1.85943 - R39 1.85739 -0.00122 0.00000 -0.00383 -0.00025 1.85714 - R40 1.85377 0.00005 0.00000 -0.00382 0.00068 1.85445 - R41 1.83553 -0.00125 0.00000 -0.01107 -0.00068 1.83485 - R42 1.84966 0.00046 0.00000 0.00468 0.00040 1.85006 - R43 1.82981 0.00171 0.00000 0.00847 0.00052 1.83033 - A1 1.82246 0.00446 0.00000 -0.05459 -0.00227 1.82020 - A2 2.08585 -0.00158 0.00000 -0.01285 -0.00008 2.08577 - A3 1.82092 -0.00309 0.00000 0.07111 0.00417 1.82509 - A4 3.09634 -0.00176 0.00000 0.04768 0.00284 3.09918 - A5 2.78889 0.00045 0.00000 -0.04429 0.00044 2.78932 - A6 2.34885 -0.00070 0.00000 -0.00339 0.00099 2.34984 - 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D84 -3.01537 -0.00129 0.00000 0.03225 0.00187 -3.01350 - D85 -0.26039 0.00110 0.00000 0.04602 0.00300 -0.25739 - D86 2.52295 0.00078 0.00000 0.00140 0.00017 2.52311 - D87 0.18025 -0.00032 0.00000 -0.01704 -0.00084 0.17940 - D88 -3.08913 0.00027 0.00000 0.02416 0.00158 -3.08755 - D89 -1.58538 -0.00026 0.00000 0.03361 0.00213 -1.58326 - D90 2.43425 0.00006 0.00000 0.00409 0.00023 2.43449 - D91 3.06430 -0.00022 0.00000 -0.00306 -0.00026 3.06404 - D92 2.18552 -0.00017 0.00000 0.01218 0.00076 2.18628 - Item Value Threshold Converged? - Maximum Force 0.007160 0.000450 NO - RMS Force 0.001470 0.000300 NO - Maximum Displacement 0.024988 0.001800 NO - RMS Displacement 0.007751 0.001200 NO - Predicted change in Energy=-6.546992D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:25:48 2024, MaxMem= 13421772800 cpu: 43.7 elap: 3.0 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.560153 3.664451 -1.016324 - 2 1 0 -0.621283 3.745978 -1.289907 - 3 1 0 -1.781420 2.733797 -1.191941 - 4 8 0 -1.653163 0.363701 -1.134960 - 5 1 0 -0.709661 0.592306 -0.963894 - 6 1 0 -1.600042 -0.617932 -1.111360 - 7 8 0 1.057229 0.127221 -0.630167 - 8 1 0 1.376868 0.477973 0.218053 - 9 1 0 0.909169 -0.832784 -0.478914 - 10 8 0 0.929637 -4.066037 1.977155 - 11 1 0 1.481778 -3.737999 2.706825 - 12 1 0 0.284288 -4.661942 2.393748 - 13 8 0 -2.357849 -2.396307 -1.434110 - 14 1 0 -1.475424 -2.663748 -1.099236 - 15 1 0 -2.996953 -2.707358 -0.772650 - 16 8 0 0.290812 -2.479859 -0.381016 - 17 1 0 0.248178 -2.727773 0.564048 - 18 1 0 0.881477 -3.182177 -0.746704 - 19 8 0 1.246109 3.985308 -1.804133 - 20 1 0 1.833122 3.416012 -1.279643 - 21 1 0 1.394035 3.728920 -2.730676 - 22 8 0 -3.093276 0.831484 1.181550 - 23 1 0 -2.604668 0.644410 0.339986 - 24 1 0 -4.035732 0.759980 0.953996 - 25 8 0 -0.589812 6.667062 1.287519 - 26 1 0 0.017247 6.749263 0.512614 - 27 1 0 -0.593850 7.546123 1.699676 - 28 8 0 -2.491306 3.630874 1.800102 - 29 1 0 -2.073656 3.956571 0.970838 - 30 1 0 -2.673886 2.680180 1.630818 - 31 8 0 1.126365 6.728012 -0.994248 - 32 1 0 1.181248 5.787691 -1.269553 - 33 1 0 2.039933 7.000093 -0.809511 - 34 8 0 1.897402 -4.725741 -0.614937 - 35 1 0 1.839149 -4.754334 0.361920 - 36 1 0 2.840628 -4.745439 -0.834165 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.981311 0.000000 - 3 H 0.972583 1.542734 0.000000 - 4 O 3.304191 3.539574 2.374248 0.000000 - 5 H 3.188128 3.171710 2.405547 0.985758 0.000000 - 6 H 4.283623 4.475887 3.357600 0.983353 1.509702 - 7 O 4.417217 4.043274 3.894581 2.767123 1.857305 - 8 H 4.505932 4.116602 4.129359 3.320360 2.400766 - 9 H 5.158632 4.895412 4.524177 2.903019 2.210588 - 10 O 8.655658 8.608521 7.976888 5.998225 5.747802 - 11 H 8.826746 8.741090 8.230005 6.435147 6.085074 - 12 H 9.184736 9.224017 8.474743 6.439144 6.314176 - 13 O 6.127288 6.384679 5.168064 2.864213 3.445205 - 14 H 6.329310 6.469197 5.407007 3.032872 3.347626 - 15 H 6.536339 6.896152 5.591019 3.371712 4.019460 - 16 O 6.448429 6.357598 5.668682 3.526089 3.283123 - 17 H 6.828482 6.789887 6.085352 4.007360 3.778225 - 18 H 7.273964 7.110041 6.502922 4.375887 4.101904 - 19 O 2.932353 1.951630 3.332715 4.687175 4.005434 - 20 H 3.412531 2.476507 3.679405 4.635916 3.812972 - 21 H 3.416194 2.477421 3.666264 4.812112 4.169581 - 22 O 3.899592 4.551168 3.312585 2.767484 3.215860 - 23 H 3.471489 4.026175 2.718468 1.777533 2.300840 - 24 H 4.294951 5.060607 3.685501 3.193338 3.843067 - 25 O 3.907035 3.895747 4.799815 6.836043 6.479651 - 26 H 3.787071 3.560411 4.718547 6.802954 6.373115 - 27 H 4.835056 4.835231 5.738488 7.793875 7.447387 - 28 O 2.966552 3.613640 3.203281 4.471185 4.477368 - 29 H 2.073122 2.695312 2.501638 4.185680 4.113630 - 30 H 3.035878 3.725553 2.960969 3.749331 3.866513 - 31 O 4.074711 3.469036 4.944497 6.946224 6.404592 - 32 H 3.476716 2.723623 4.255549 6.121411 5.537236 - 33 H 4.912219 4.231090 5.740234 7.601749 6.974513 - 34 O 9.083563 8.863937 8.337348 6.227307 5.932973 - 35 H 9.183177 9.002087 8.461389 6.374259 6.069660 - 36 H 9.493487 9.181323 8.799449 6.810870 6.411935 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.801409 0.000000 - 8 H 3.439526 0.971943 0.000000 - 9 H 2.596592 0.983061 1.556467 0.000000 - 10 O 5.275190 4.939415 4.893106 4.060372 0.000000 - 11 H 5.814720 5.124030 4.896878 4.349378 0.972053 - 12 H 5.673667 5.716430 5.687363 4.827537 0.972177 - 13 O 1.959861 4.321721 4.993920 3.745719 5.023176 - 14 H 2.049644 3.797876 4.443111 3.069774 4.149086 - 15 H 2.536096 4.948892 5.500740 4.342591 4.982525 - 16 O 2.752363 2.728798 3.207363 1.762046 2.912908 - 17 H 3.267160 3.198703 3.416206 2.261783 2.062089 - 18 H 3.586957 3.316109 3.817442 2.364767 2.864077 - 19 O 5.456220 4.037166 4.050646 5.008367 8.900700 - 20 H 5.299777 3.440927 3.329164 4.421213 8.209998 - 21 H 5.521033 4.183038 4.389072 5.110251 9.118152 - 22 O 3.096448 4.583121 4.586446 4.641820 6.387686 - 23 H 2.170066 3.823372 3.986878 3.898685 6.112279 - 24 H 3.478063 5.371053 5.469678 5.389079 6.999443 - 25 O 7.736040 7.011404 6.581520 7.849517 10.862032 - 26 H 7.715471 6.799924 6.423739 7.698448 10.952080 - 27 H 8.692878 7.949486 7.485831 8.787001 11.714959 - 28 O 5.227171 5.547423 5.235116 6.056516 8.424764 - 29 H 5.048361 5.198999 4.957161 5.825543 8.625236 - 30 H 4.421564 5.054788 4.822264 5.443360 7.656159 - 31 O 7.836447 6.611186 6.371453 7.581449 11.197296 - 32 H 6.985171 5.697817 5.517639 6.673067 10.377879 - 33 H 8.448363 6.945088 6.635781 7.920977 11.465492 - 34 O 5.417808 4.925176 5.295608 4.018734 2.844419 - 35 H 5.577491 5.042342 5.254659 4.117089 1.977359 - 36 H 6.068995 5.192777 5.525739 4.377854 3.466554 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544561 0.000000 - 13 O 5.804327 5.173633 0.000000 - 14 H 4.938133 4.392072 0.980989 0.000000 - 15 H 5.764374 4.961151 0.970946 1.556795 0.000000 - 16 O 3.540633 3.529992 2.851559 1.915527 3.318815 - 17 H 2.670922 2.662727 3.300587 2.396125 3.509708 - 18 H 3.549107 3.522609 3.403432 2.438858 3.907473 - 19 O 8.947277 9.660343 7.338286 7.218973 7.991202 - 20 H 8.197270 9.008109 7.167367 6.924053 7.815518 - 21 H 9.237369 9.894332 7.299049 7.194553 8.033699 - 22 O 6.643626 6.561638 4.219143 4.476168 4.043709 - 23 H 6.442552 6.381330 3.529065 3.780273 3.553336 - 24 H 7.331245 7.080445 4.298894 4.742664 4.010337 - 25 O 10.703794 11.416397 9.626935 9.671862 9.895371 - 26 H 10.813977 11.568301 9.647397 9.665967 10.008246 - 27 H 11.517551 12.259270 10.572805 10.623208 10.817632 - 28 O 8.420679 8.765109 6.841407 7.004316 6.859149 - 29 H 8.652236 9.047836 6.798795 6.962164 6.949834 - 30 H 7.721422 7.952334 5.938383 6.119402 5.908181 - 31 O 11.106829 11.912962 9.776831 9.746050 10.299372 - 32 H 10.326697 11.109416 8.917965 8.860798 9.479986 - 33 H 11.312947 12.220729 10.393409 10.287444 10.936462 - 34 O 3.490341 3.414438 4.919803 3.982752 5.296551 - 35 H 2.580548 2.560166 5.138172 4.182334 5.372639 - 36 H 3.924286 4.118406 5.736071 4.799167 6.183438 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.977970 0.000000 - 18 H 0.987857 1.524998 0.000000 - 19 O 6.688516 7.188157 7.254237 0.000000 - 20 H 6.160158 6.607370 6.687731 0.971480 0.000000 - 21 H 6.729557 7.338738 7.208475 0.972676 1.547968 - 22 O 4.985846 4.920867 5.968777 6.139313 6.083309 - 23 H 4.320267 4.422731 5.289316 5.530580 5.477129 - 24 H 5.567567 5.537903 6.527781 6.775533 6.818144 - 25 O 9.339469 9.459839 10.164165 4.485612 4.798985 - 26 H 9.276321 9.479989 10.048198 3.810101 4.197637 - 27 H 10.277754 10.370708 11.102151 5.323675 5.641307 - 28 O 7.059640 7.033136 8.017452 5.204268 5.313349 - 29 H 6.988982 7.087796 7.914827 4.326908 4.540901 - 30 H 6.281952 6.238783 7.256752 5.372951 5.415289 - 31 O 9.266018 9.623480 9.916304 2.862285 3.398573 - 32 H 8.362700 8.760470 8.990092 1.881107 2.459655 - 33 H 9.649483 9.986412 10.248150 3.272363 3.620695 - 34 O 2.771251 2.846370 1.852581 8.815937 8.169094 - 35 H 2.850007 2.584375 2.148921 9.023571 8.333625 - 36 H 3.440895 3.570262 2.507930 8.928005 8.235460 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.620922 0.000000 - 23 H 5.910396 0.990942 0.000000 - 24 H 7.202345 0.972171 1.561509 0.000000 - 25 O 5.358565 6.350790 6.421043 6.846840 0.000000 - 26 H 4.640792 6.718850 6.646312 7.245203 0.987803 - 27 H 6.176628 7.183450 7.316131 7.645542 0.970895 - 28 O 5.969375 2.929430 3.326222 3.367963 3.618958 - 29 H 5.077196 3.293964 3.413262 3.750762 3.106258 - 30 H 6.055615 1.948181 2.411514 2.449465 4.511812 - 31 O 3.475828 7.570239 7.260234 8.127749 2.855773 - 32 H 2.533514 6.988809 6.586130 7.578847 3.232425 - 33 H 3.848199 8.268368 7.955398 8.886094 3.379942 - 34 O 8.729892 7.682251 7.072413 8.231450 11.815309 - 35 H 9.040346 7.496798 6.992455 8.079137 11.713448 - 36 H 8.803643 8.389064 7.751151 8.988409 12.104323 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.554843 0.000000 - 28 O 4.204143 4.351965 0.000000 - 29 H 3.518661 3.950432 0.983966 0.000000 - 30 H 5.004999 5.292324 0.982757 1.557249 0.000000 - 31 O 1.871157 3.299344 5.521612 4.667182 6.141484 - 32 H 2.335732 3.880641 5.249981 4.355084 5.738540 - 33 H 2.429443 3.678448 6.220438 5.417960 6.843753 - 34 O 11.682554 12.734300 9.743007 9.678147 8.988201 - 35 H 11.647952 12.609929 9.546356 9.568735 8.789174 - 36 H 11.912744 13.011474 10.272853 10.155452 9.572138 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981330 0.000000 - 33 H 0.970960 1.555281 0.000000 - 34 O 11.485940 10.558108 11.728314 0.000000 - 35 H 11.584106 10.687788 11.814360 0.979010 0.000000 - 36 H 11.601913 10.671922 11.772818 0.968568 1.560019 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 5.05D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.779275 -0.600123 1.123780 - 2 1 0 2.791545 0.377893 1.044380 - 3 1 0 1.871567 -0.806739 1.405372 - 4 8 0 -0.501909 -0.867224 1.406910 - 5 1 0 -0.350305 -0.033006 0.904101 - 6 1 0 -1.484942 -0.892275 1.407546 - 7 8 0 -0.956969 1.464254 -0.012281 - 8 1 0 -0.645462 1.484427 -0.932732 - 9 1 0 -1.904731 1.207735 -0.060794 - 10 8 0 -5.167538 0.135900 -2.226869 - 11 1 0 -4.894971 0.413432 -3.117694 - 12 1 0 -5.717681 -0.653983 -2.363081 - 13 8 0 -3.193532 -1.603957 2.051973 - 14 1 0 -3.534185 -0.918344 1.438597 - 15 1 0 -3.464021 -2.455841 1.672677 - 16 8 0 -3.499861 0.485408 0.135699 - 17 1 0 -3.758364 0.093059 -0.722009 - 18 1 0 -4.240349 1.118686 0.298480 - 19 8 0 2.892414 2.317714 0.855228 - 20 1 0 2.270962 2.640177 0.181738 - 21 1 0 2.639709 2.767639 1.679732 - 22 8 0 0.040720 -3.001579 -0.269112 - 23 1 0 -0.170793 -2.259573 0.352704 - 24 1 0 0.046517 -3.804152 0.279485 - 25 8 0 5.660820 -0.311860 -1.498915 - 26 1 0 5.707450 0.535038 -0.992611 - 27 1 0 6.530998 -0.402838 -1.919808 - 28 8 0 2.774646 -2.471468 -1.178062 - 29 1 0 3.079624 -1.765414 -0.564333 - 30 1 0 1.843844 -2.645618 -0.915209 - 31 8 0 5.623168 2.103165 0.024790 - 32 1 0 4.685828 2.188776 0.302411 - 33 1 0 5.820232 2.907549 -0.482057 - 34 8 0 -5.860337 1.914902 -0.118338 - 35 1 0 -5.899490 1.511480 -1.009506 - 36 1 0 -5.950157 2.870836 -0.245801 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5335912 0.1477264 0.1346906 - Leave Link 202 at Mon Mar 18 18:25:48 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.6737879084 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3430 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.22D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 192 - GePol: Fraction of low-weight points (<1% of avg) = 5.60% - GePol: Cavity surface area = 421.425 Ang**2 - GePol: Cavity volume = 370.269 Ang**3 - Leave Link 301 at Mon Mar 18 18:25:48 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.36D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 273 273 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:25:49 2024, MaxMem= 13421772800 cpu: 9.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:25:49 2024, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 -0.001598 0.000210 -0.000456 Ang= -0.19 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.439407912873 - Leave Link 401 at Mon Mar 18 18:25:50 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35294700. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3186. - Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2408 112. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. - Iteration 1 A^-1*A deviation from orthogonality is 3.02D-10 for 1718 1673. - Iteration 2 A*A^-1 deviation from unit magnitude is 2.44D-15 for 642. - Iteration 2 A*A^-1 deviation from orthogonality is 3.33D-15 for 2620 1355. - Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 304. - Iteration 2 A^-1*A deviation from orthogonality is 9.99D-16 for 2047 876. - E= -917.243898193297 - DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.243898193297 IErMin= 1 ErrMin= 1.48D-04 - ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.33D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.517 Goal= None Shift= 0.000 - RMSDP=3.38D-05 MaxDP=9.94D-04 OVMax= 9.97D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.38D-05 CP: 1.00D+00 - E= -917.243933530601 Delta-E= -0.000035337305 Rises=F Damp=F - DIIS: error= 3.36D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.243933530601 IErMin= 2 ErrMin= 3.36D-05 - ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 2.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.686D-02 0.993D+00 - Coeff: 0.686D-02 0.993D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=2.59D-04 DE=-3.53D-05 OVMax= 2.83D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.56D-06 CP: 1.00D+00 1.05D+00 - E= -917.243933183296 Delta-E= 0.000000347305 Rises=F Damp=F - DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.243933530601 IErMin= 2 ErrMin= 3.36D-05 - ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 8.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.308D-01 0.606D+00 0.425D+00 - Coeff: -0.308D-01 0.606D+00 0.425D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=2.90D-06 MaxDP=1.57D-04 DE= 3.47D-07 OVMax= 1.74D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.78D-06 CP: 1.00D+00 1.06D+00 5.97D-01 - E= -917.243934350377 Delta-E= -0.000001167081 Rises=F Damp=F - DIIS: error= 4.64D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.243934350377 IErMin= 4 ErrMin= 4.64D-06 - ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 8.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.156D+00 0.151D+00 0.706D+00 - Coeff: -0.127D-01 0.156D+00 0.151D+00 0.706D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=4.42D-07 MaxDP=1.73D-05 DE=-1.17D-06 OVMax= 2.15D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.74D-07 CP: 1.00D+00 1.06D+00 6.24D-01 9.21D-01 - E= -917.243934362231 Delta-E= -0.000000011854 Rises=F Damp=F - DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.243934362231 IErMin= 5 ErrMin= 1.99D-06 - ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.518D-02 0.547D-01 0.576D-01 0.348D+00 0.544D+00 - Coeff: -0.518D-02 0.547D-01 0.576D-01 0.348D+00 0.544D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.37D-07 MaxDP=5.97D-06 DE=-1.19D-08 OVMax= 6.69D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.18D-07 CP: 1.00D+00 1.06D+00 6.25D-01 9.44D-01 8.60D-01 - E= -917.243934363617 Delta-E= -0.000000001387 Rises=F Damp=F - DIIS: error= 6.86D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.243934363617 IErMin= 6 ErrMin= 6.86D-07 - ErrMax= 6.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.281D-03-0.680D-02-0.532D-02 0.119D-01 0.275D+00 0.725D+00 - Coeff: 0.281D-03-0.680D-02-0.532D-02 0.119D-01 0.275D+00 0.725D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=4.58D-08 MaxDP=2.24D-06 DE=-1.39D-09 OVMax= 2.49D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.63D-08 CP: 1.00D+00 1.06D+00 6.28D-01 9.55D-01 9.16D-01 - CP: 7.57D-01 - E= -917.243934363834 Delta-E= -0.000000000216 Rises=F Damp=F - DIIS: error= 4.46D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.243934363834 IErMin= 7 ErrMin= 4.46D-08 - ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 2.83D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-03-0.280D-02-0.225D-02 0.578D-03 0.871D-01 0.244D+00 - Coeff-Com: 0.673D+00 - Coeff: 0.138D-03-0.280D-02-0.225D-02 0.578D-03 0.871D-01 0.244D+00 - Coeff: 0.673D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=5.17D-09 MaxDP=2.64D-07 DE=-2.16D-10 OVMax= 2.48D-07 - - Error on total polarization charges = 0.01825 - SCF Done: E(RB3LYP) = -917.243934364 A.U. after 7 cycles - NFock= 7 Conv=0.52D-08 -V/T= 2.0094 - KE= 9.086637533055D+02 PE=-3.817338815842D+03 EE= 1.164757340264D+03 - Leave Link 502 at Mon Mar 18 18:26:03 2024, MaxMem= 13421772800 cpu: 319.0 elap: 12.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 273 - Leave Link 701 at Mon Mar 18 18:26:04 2024, MaxMem= 13421772800 cpu: 38.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:26:04 2024, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:26:06 2024, MaxMem= 13421772800 cpu: 57.1 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.96511505D+00 4.37196275D+00-2.24339184D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003628299 -0.001733138 -0.000613251 - 2 1 -0.001498796 0.001291650 0.000747813 - 3 1 -0.002098407 -0.000219285 -0.000358103 - 4 8 0.009210713 -0.001386070 0.004737408 - 5 1 0.000402985 0.000996352 0.000089690 - 6 1 -0.013989127 0.002652858 -0.006620491 - 7 8 0.003281434 0.007871208 0.002570846 - 8 1 -0.000289690 -0.000224595 -0.001697990 - 9 1 -0.000368273 -0.004377975 -0.001064477 - 10 8 0.000080489 0.000071269 0.000305220 - 11 1 -0.000364297 -0.000045941 -0.000357730 - 12 1 0.000230557 0.000263200 -0.000305477 - 13 8 0.002097001 0.000086629 0.001040686 - 14 1 0.001192129 -0.002321465 0.001213600 - 15 1 0.000777486 0.000361396 -0.000526594 - 16 8 -0.001312853 -0.003688606 0.000288766 - 17 1 0.000041566 -0.000921212 0.001074429 - 18 1 0.000635112 0.000687311 -0.000267563 - 19 8 -0.001570004 -0.000427677 0.000396418 - 20 1 0.000034930 -0.000178839 -0.000183627 - 21 1 -0.000131124 0.000987052 0.000862500 - 22 8 -0.001155743 0.000527546 -0.000433592 - 23 1 -0.000329771 0.001021532 0.000461332 - 24 1 0.001862345 0.000714300 0.000674565 - 25 8 0.003773959 0.002363528 -0.002647169 - 26 1 -0.002536599 -0.000417787 0.002322187 - 27 1 -0.000441478 -0.001221664 -0.000515121 - 28 8 0.002931066 0.000106593 -0.003779317 - 29 1 -0.003568194 -0.004525106 0.003866187 - 30 1 -0.000437559 0.001650782 -0.001145099 - 31 8 -0.000340679 -0.000166208 0.001568631 - 32 1 0.001534177 0.000422194 -0.001491392 - 33 1 -0.000820609 -0.000511364 -0.000181100 - 34 8 -0.001629688 -0.000042210 0.000122938 - 35 1 -0.000212079 0.000161647 0.000267689 - 36 1 0.001380719 0.000172096 -0.000422812 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013989127 RMS 0.002473136 - Leave Link 716 at Mon Mar 18 18:26:06 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008579737 RMS 0.001689518 - Search for a local minimum. - Step number 60 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .16895D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Iteration 1 RMS(Cart)= 0.00749948 RMS(Int)= 0.00010043 - SLEqS3 Cycle: 38 Max:0.364439E-03 RMS: 19.0262 Conv:0.118960E-03 - Iteration 2 RMS(Cart)= 0.00037557 RMS(Int)= 0.00004498 - SLEqS3 Cycle: 1081 Max:0.269071E-04 RMS:0.408257E-05 Conv:0.167500E-05 - SLEqS3 Cycle: 146 Max:0.184710E-03 RMS:0.353225E-04 Conv:0.167500E-05 - Iteration 3 RMS(Cart)= 0.00009903 RMS(Int)= 0.00002663 - SLEqS3 Cycle: 29 Max:0.911593E-04 RMS:0.200537E-04 Conv:0.155700E-05 - Iteration 4 RMS(Cart)= 0.00007655 RMS(Int)= 0.00001501 - SLEqS3 Cycle: 1081 Max:0.496254E-04 RMS:0.108234E-04 Conv:0.347946E-07 - SLEqS3 Cycle: 1081 Max:0.505325E-04 RMS:0.111005E-04 Conv:0.347946E-07 - Iteration 5 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000937 - SLEqS3 Cycle: 1081 Max:0.321831E-04 RMS:0.699867E-05 Conv:0.772695E-08 - SLEqS3 Cycle: 1081 Max:0.318141E-04 RMS:0.667052E-05 Conv:0.772695E-08 - Iteration 6 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000598 - SLEqS3 Cycle: 1081 Max:0.217268E-04 RMS:0.416233E-05 Conv:0.646375E-08 - SLEqS3 Cycle: 1081 Max:0.216992E-04 RMS:0.415571E-05 Conv:0.646375E-08 - Iteration 7 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000382 - SLEqS3 Cycle: 1081 Max:0.151584E-04 RMS:0.259374E-05 Conv:0.108148E-07 - SLEqS3 Cycle: 1081 Max:0.151914E-04 RMS:0.260255E-05 Conv:0.108148E-07 - Iteration 8 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000240 - SLEqS3 Cycle: 1081 Max:0.112145E-04 RMS:0.169759E-05 Conv:0.420642E-08 - SLEqS3 Cycle: 1081 Max:0.112375E-04 RMS:0.170339E-05 Conv:0.420642E-08 - Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000154 - SLEqS3 Cycle: 1081 Max:0.880823E-05 RMS:0.118256E-05 Conv:0.230572E-08 - SLEqS3 Cycle: 1081 Max:0.881066E-05 RMS:0.121683E-05 Conv:0.230572E-08 - Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000102 - SLEqS3 Cycle: 1081 Max:0.653870E-05 RMS:0.790375E-06 Conv:0.649359E-09 - SLEqS3 Cycle: 1081 Max:0.667931E-05 RMS:0.809808E-06 Conv:0.649359E-09 - Iteration 11 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000059 - SLEqS3 Cycle: 1081 Max:0.581800E-05 RMS:0.669047E-06 Conv:0.240539E-08 - SLEqS3 Cycle: 1081 Max:0.581797E-05 RMS:0.669063E-06 Conv:0.240539E-08 - Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000043 - SLEqS3 Cycle: 1081 Max:0.545332E-05 RMS:0.627532E-06 Conv:0.412327E-09 - SLEqS3 Cycle: 1081 Max:0.543891E-05 RMS:0.625584E-06 Conv:0.412327E-09 - Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000037 - Update second derivatives using D2CorX and points 49 52 53 55 56 - 57 58 60 59 54 - ITU= 0 0 0 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 1 - ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 - ITU= 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Steepest descent step scaled to max of 0.05000. - SLEqS3 Cycle: 1081 Max:0.582642E-01 RMS:0.980734E-02 Conv:0.815985E-07 - SLEqS3 Cycle: 1081 Max:0.582642E-01 RMS:0.980734E-02 Conv:0.815985E-07 - Iteration 1 RMS(Cart)= 0.05313280 RMS(Int)= 0.00484603 - New curvilinear step failed, DQL= 5.43D+00 SP=-4.25D-01. - ITry= 1 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.524524E-01 RMS:0.882650E-02 Conv:0.734386E-07 - SLEqS3 Cycle: 1081 Max:0.524524E-01 RMS:0.882650E-02 Conv:0.734386E-07 - Iteration 1 RMS(Cart)= 0.04817237 RMS(Int)= 0.00431804 - New curvilinear step failed, DQL= 5.44D+00 SP=-1.16D-01. - ITry= 2 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.466018E-01 RMS:0.784594E-02 Conv:0.652788E-07 - SLEqS3 Cycle: 1081 Max:0.466018E-01 RMS:0.784594E-02 Conv:0.652788E-07 - Iteration 1 RMS(Cart)= 0.04300015 RMS(Int)= 0.00380464 - Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.38015822 - New curvilinear step failed, DQL= 2.34D-02 SP=-4.69D-01. - ITry= 3 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.407760E-01 RMS:0.686521E-02 Conv:0.571189E-07 - SLEqS3 Cycle: 1081 Max:0.407760E-01 RMS:0.686521E-02 Conv:0.571189E-07 - Iteration 1 RMS(Cart)= 0.03780742 RMS(Int)= 0.00330187 - Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.38034858 - New curvilinear step failed, DQL= 5.37D+00 SP=-9.86D-01. - ITry= 4 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.349739E-01 RMS:0.588430E-02 Conv:0.489591E-07 - SLEqS3 Cycle: 1081 Max:0.349739E-01 RMS:0.588430E-02 Conv:0.489591E-07 - Iteration 1 RMS(Cart)= 0.03260756 RMS(Int)= 0.00280829 - Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.38051319 - New curvilinear step failed, DQL= 1.48D-02 SP=-1.23D-01. - ITry= 5 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.289320E-01 RMS:0.485600E-02 Conv:0.407992E-07 - SLEqS3 Cycle: 1081 Max:0.289320E-01 RMS:0.485600E-02 Conv:0.407992E-07 - Iteration 1 RMS(Cart)= 0.02705988 RMS(Int)= 0.00233094 - Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.38066083 - New curvilinear step failed, DQL= 1.34D-02 SP=-2.65D-01. - ITry= 6 IFail=1 DXMaxC= 9.00D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.233106E-01 RMS:0.392290E-02 Conv:0.326394E-07 - SLEqS3 Cycle: 1081 Max:0.233106E-01 RMS:0.392290E-02 Conv:0.326394E-07 - Iteration 1 RMS(Cart)= 0.02185452 RMS(Int)= 0.00185115 - Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.38077068 - New curvilinear step failed, DQL= 9.62D-03 SP=-4.57D-02. - ITry= 7 IFail=1 DXMaxC= 7.27D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.171095E-01 RMS:0.296125E-02 Conv:0.244795E-07 - SLEqS3 Cycle: 1081 Max:0.171095E-01 RMS:0.296125E-02 Conv:0.244795E-07 - Iteration 1 RMS(Cart)= 0.01512036 RMS(Int)= 0.00146359 - SLEqS3 Cycle: 267 Max:0.181127E-02 RMS:0.356738E-03 Conv:0.675630E-03 - New curvilinear step failed, DQL= 5.44D+00 SP=-3.82D-02. - ITry= 8 IFail=1 DXMaxC= 5.07D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - SLEqS3 Cycle: 1081 Max:0.116641E-01 RMS:0.196140E-02 Conv:0.163197E-07 - SLEqS3 Cycle: 1081 Max:0.116641E-01 RMS:0.196140E-02 Conv:0.163197E-07 - Iteration 1 RMS(Cart)= 0.01099027 RMS(Int)= 0.00091844 - Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.38092351 - ITry= 9 IFail=0 DXMaxC= 3.65D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85426 -0.00332 0.00000 -0.02157 -0.00354 1.85071 - R2 1.83900 -0.00106 0.00000 -0.00306 -0.00174 1.83726 - R3 3.91678 -0.00185 0.00000 -0.01208 -0.00144 3.91534 - R4 3.68205 -0.00174 0.00000 -0.01204 0.00414 3.68619 - R5 4.48668 -0.00024 0.00000 -0.00122 0.00001 4.48668 - R6 5.13839 -0.00037 0.00000 -0.00216 -0.00288 5.13551 - R7 1.86183 0.00383 0.00000 0.02342 0.00517 1.86700 - R8 1.85827 0.00133 0.00000 0.01085 0.00000 1.85827 - R9 3.35832 0.00076 0.00000 0.00510 0.00220 3.36052 - R10 4.17804 0.00128 0.00000 0.00824 0.00178 4.17982 - R11 3.87220 0.00210 0.00000 0.01253 0.00376 3.87595 - R12 5.20113 0.00291 0.00000 0.02018 0.00452 5.20565 - R13 1.83683 -0.00196 0.00000 -0.01121 -0.00228 1.83455 - R14 1.85867 0.00511 0.00000 0.03560 0.00469 1.86337 - R15 7.62665 -0.00119 0.00000 -0.00781 0.00043 7.62709 - R16 6.28848 -0.00011 0.00000 -0.00128 0.00232 6.29080 - R17 1.83700 -0.00053 0.00000 -0.00283 -0.00062 1.83638 - R18 1.83765 -0.00050 0.00000 -0.00178 -0.00079 1.83686 - R19 3.89630 -0.00033 0.00000 -0.00208 0.00029 3.89659 - R20 3.73711 0.00016 0.00000 0.00066 -0.00033 3.73678 - R21 4.83850 -0.00023 0.00000 -0.00102 -0.00070 4.83780 - R22 1.85376 -0.00249 0.00000 -0.01537 -0.00289 1.85087 - R23 1.83488 -0.00101 0.00000 -0.00571 -0.00110 1.83378 - R24 4.60414 -0.00200 0.00000 -0.01439 0.00172 4.60586 - R25 1.84847 0.00074 0.00000 0.00560 0.00083 1.84931 - R26 1.86561 0.00078 0.00000 0.00313 0.00205 1.86766 - R27 4.06145 -0.00050 0.00000 -0.00293 -0.00092 4.06054 - R28 1.83626 -0.00030 0.00000 -0.00102 -0.00071 1.83555 - R29 1.83798 -0.00084 0.00000 -0.00511 -0.00080 1.83718 - R30 3.55844 -0.00022 0.00000 -0.00063 -0.00393 3.55452 - R31 4.78841 -0.00021 0.00000 -0.00133 -0.00097 4.78744 - R32 1.87267 0.00002 0.00000 0.00057 0.00002 1.87269 - R33 1.83723 -0.00203 0.00000 -0.01176 -0.00227 1.83495 - R34 1.86673 -0.00342 0.00000 -0.01985 -0.00373 1.86300 - R35 1.83536 -0.00167 0.00000 -0.00772 -0.00214 1.83323 - R36 6.83764 0.00065 0.00000 0.00315 0.00184 6.83948 - R37 5.87093 0.00030 0.00000 0.00252 -0.00068 5.87025 - R38 1.85819 -0.00551 0.00000 -0.03612 -0.00548 1.85271 - R39 1.85739 -0.00122 0.00000 -0.00771 -0.00161 1.85578 - R40 1.85377 0.00005 0.00000 -0.00120 0.00035 1.85411 - R41 1.83553 -0.00125 0.00000 -0.00554 -0.00169 1.83383 - R42 1.84966 0.00046 0.00000 0.00161 0.00066 1.85032 - R43 1.82981 0.00171 0.00000 0.00835 0.00209 1.83190 - A1 1.82246 0.00446 0.00000 0.03184 0.00409 1.82656 - A2 2.08585 -0.00158 0.00000 -0.00737 -0.00141 2.08444 - A3 1.82092 -0.00309 0.00000 -0.02704 -0.00165 1.81927 - A4 3.09634 -0.00176 0.00000 -0.01129 0.00082 3.09716 - A5 2.78889 0.00045 0.00000 0.00267 0.00065 2.78954 - A6 2.34885 -0.00070 0.00000 -0.00497 0.00002 2.34886 - A7 1.39218 0.00053 0.00000 0.00245 -0.00006 1.39212 - A8 3.14159 0.00574 0.00000 0.03848 0.00000 3.14159 - A9 1.74941 0.00442 0.00000 0.03074 0.00006 1.74947 - A10 1.73767 0.00107 0.00000 0.00703 0.00139 1.73906 - A11 2.20300 0.00716 0.00000 0.05000 0.00447 2.20748 - A12 3.12231 0.00016 0.00000 0.00118 0.00011 3.12242 - A13 2.37438 0.00139 0.00000 0.00965 0.00052 2.37490 - A14 0.76758 -0.00138 0.00000 -0.00958 -0.00055 0.76703 - A15 1.84224 0.00052 0.00000 0.00324 -0.00018 1.84206 - A16 1.46330 0.00031 0.00000 0.00178 0.00122 1.46453 - A17 2.96865 -0.00087 0.00000 -0.00524 -0.00113 2.96752 - A18 1.54264 0.00003 0.00000 0.00032 -0.00092 1.54172 - A19 0.98697 0.00398 0.00000 0.02886 0.00293 0.98990 - A20 1.83597 0.00002 0.00000 0.00008 0.00018 1.83614 - 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D80 -1.59514 0.00015 0.00000 0.00169 -0.00091 -1.59606 - D81 -2.44571 0.00033 0.00000 0.00186 0.00196 -2.44375 - D82 1.67861 -0.00288 0.00000 -0.01907 -0.00106 1.67756 - D83 0.28009 0.00019 0.00000 0.00003 0.00494 0.28503 - D84 -3.01537 -0.00129 0.00000 -0.00734 0.00060 -3.01477 - D85 -0.26039 0.00110 0.00000 0.00522 0.00391 -0.25648 - D86 2.52295 0.00078 0.00000 0.00450 0.00097 2.52391 - D87 0.18025 -0.00032 0.00000 -0.00211 -0.00143 0.17882 - D88 -3.08913 0.00027 0.00000 0.00141 0.00173 -3.08740 - D89 -1.58538 -0.00026 0.00000 -0.00194 0.00184 -1.58355 - D90 2.43425 0.00006 0.00000 0.00026 0.00029 2.43454 - D91 3.06430 -0.00022 0.00000 -0.00112 -0.00037 3.06393 - D92 2.18552 -0.00017 0.00000 -0.00114 0.00056 2.18608 - Item Value Threshold Converged? - Maximum Force 0.008580 0.000450 NO - RMS Force 0.001690 0.000300 NO - Maximum Displacement 0.036532 0.001800 NO - RMS Displacement 0.010991 0.001200 NO - Predicted change in Energy=-1.694680D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:26:33 2024, MaxMem= 13421772800 cpu: 461.3 elap: 26.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.556963 3.662674 -1.021282 - 2 1 0 -0.620255 3.749134 -1.293748 - 3 1 0 -1.778852 2.732230 -1.195295 - 4 8 0 -1.652453 0.362110 -1.135151 - 5 1 0 -0.706797 0.592734 -0.965914 - 6 1 0 -1.600101 -0.619534 -1.110241 - 7 8 0 1.070559 0.143571 -0.634046 - 8 1 0 1.387598 0.494253 0.213872 - 9 1 0 0.925322 -0.820068 -0.483703 - 10 8 0 0.923014 -4.074945 1.980347 - 11 1 0 1.475913 -3.748099 2.709605 - 12 1 0 0.276371 -4.669024 2.397191 - 13 8 0 -2.357537 -2.397325 -1.429148 - 14 1 0 -1.477149 -2.666857 -1.095128 - 15 1 0 -2.996569 -2.705868 -0.767254 - 16 8 0 0.287497 -2.487718 -0.378609 - 17 1 0 0.244470 -2.735458 0.567146 - 18 1 0 0.876843 -3.192043 -0.743823 - 19 8 0 1.245129 4.002113 -1.804998 - 20 1 0 1.834132 3.435344 -1.280279 - 21 1 0 1.395370 3.748059 -2.731305 - 22 8 0 -3.085772 0.837398 1.184989 - 23 1 0 -2.600207 0.647384 0.342272 - 24 1 0 -4.028120 0.767584 0.961437 - 25 8 0 -0.586312 6.656842 1.281552 - 26 1 0 0.016984 6.740602 0.506355 - 27 1 0 -0.590154 7.534526 1.694780 - 28 8 0 -2.483852 3.617396 1.791879 - 29 1 0 -2.069335 3.945577 0.966239 - 30 1 0 -2.664964 2.667639 1.619971 - 31 8 0 1.112034 6.742059 -0.989011 - 32 1 0 1.171658 5.802807 -1.266345 - 33 1 0 2.023813 7.017358 -0.803022 - 34 8 0 1.888449 -4.738064 -0.611892 - 35 1 0 1.830452 -4.766191 0.365133 - 36 1 0 2.832324 -4.760224 -0.831775 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.979354 0.000000 - 3 H 0.972235 1.544712 0.000000 - 4 O 3.303909 3.544365 2.374251 0.000000 - 5 H 3.185967 3.174560 2.404031 0.987974 0.000000 - 6 H 4.283349 4.480964 3.357605 0.983354 1.512751 - 7 O 4.408844 4.036600 3.890411 2.777347 1.863029 - 8 H 4.498326 4.110796 4.125616 3.328548 2.405844 - 9 H 5.152253 4.891073 4.520812 2.909785 2.211865 - 10 O 8.662033 8.620765 7.982633 6.002234 5.755342 - 11 H 8.833879 8.753814 8.236286 6.439148 6.092330 - 12 H 9.190444 9.235386 8.479886 6.442833 6.321644 - 13 O 6.126244 6.388697 5.167388 2.863225 3.446734 - 14 H 6.330465 6.476006 5.408438 3.034299 3.351875 - 15 H 6.534166 6.898632 5.589183 3.369641 4.020360 - 16 O 6.453091 6.368659 5.673151 3.529487 3.289792 - 17 H 6.834059 6.801516 6.090620 4.011366 3.785768 - 18 H 7.279254 7.122055 6.507961 4.379780 4.108744 - 19 O 2.929360 1.950649 3.335986 4.700457 4.017206 - 20 H 3.408560 2.474401 3.681745 4.649957 3.825648 - 21 H 3.412878 2.475745 3.669730 4.827171 4.182319 - 22 O 3.897060 4.549848 3.311221 2.768276 3.216483 - 23 H 3.469814 4.027111 2.717594 1.778313 2.302029 - 24 H 4.291776 5.058561 3.683820 3.194352 3.844013 - 25 O 3.900032 3.884339 4.791608 6.826476 6.468310 - 26 H 3.779500 3.548989 4.710381 6.794610 6.362996 - 27 H 4.827312 4.823006 5.729536 7.783350 7.435144 - 28 O 2.962271 3.607137 3.194331 4.455964 4.462278 - 29 H 2.071907 2.691833 2.495761 4.175029 4.102595 - 30 H 3.032158 3.720245 2.952134 3.732472 3.850513 - 31 O 4.075193 3.471496 4.947576 6.954675 6.412713 - 32 H 3.476435 2.725670 4.258991 6.131395 5.546505 - 33 H 4.911568 4.232398 5.742514 7.610359 6.982733 - 34 O 9.089052 8.876433 8.342347 6.230855 5.939532 - 35 H 9.189260 9.014911 8.466897 6.378161 6.076791 - 36 H 9.499840 9.194721 8.805223 6.814951 6.418530 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.818069 0.000000 - 8 H 3.452556 0.970802 0.000000 - 9 H 2.609698 0.986052 1.558124 0.000000 - 10 O 5.278040 4.965148 4.920756 4.082374 0.000000 - 11 H 5.817302 5.146786 4.922807 4.367348 0.971772 - 12 H 5.676406 5.742839 5.714992 4.851304 0.972027 - 13 O 1.958558 4.340527 5.008670 3.762813 5.020068 - 14 H 2.051067 3.821245 4.462384 3.091332 4.147535 - 15 H 2.533881 4.967754 5.515823 4.360948 4.978637 - 16 O 2.754710 2.757194 3.233173 1.788553 2.913391 - 17 H 3.270046 3.227087 3.444209 2.288353 2.061986 - 18 H 3.589891 3.343037 3.842763 2.386687 2.864045 - 19 O 5.471530 4.036081 4.049842 5.010143 8.925887 - 20 H 5.316475 3.440411 3.328948 4.423687 8.238098 - 21 H 5.538643 4.182862 4.388779 5.112773 9.144517 - 22 O 3.098056 4.589702 4.590409 4.649796 6.390154 - 23 H 2.171425 3.831650 3.992809 3.907045 6.115290 - 24 H 3.480117 5.378799 5.473898 5.398671 7.000143 - 25 O 7.726195 6.988379 6.558488 7.829774 10.859910 - 26 H 7.707136 6.777267 6.401641 7.679129 10.953063 - 27 H 8.681983 7.925125 7.461235 8.765940 11.711150 - 28 O 5.211035 5.530497 5.218453 6.040847 8.415127 - 29 H 5.037081 5.184119 4.942477 5.812201 8.620403 - 30 H 4.403805 5.040401 4.808741 5.429522 7.646300 - 31 O 7.846236 6.608159 6.368512 7.581291 11.218752 - 32 H 6.996677 5.695347 5.515290 6.673507 10.400617 - 33 H 8.458679 6.941628 6.632476 7.920474 11.489042 - 34 O 5.420389 4.949727 5.320703 4.036674 2.844555 - 35 H 5.580339 5.067698 5.281219 4.136625 1.977418 - 36 H 6.072005 5.214414 5.548886 4.391200 3.467434 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544217 0.000000 - 13 O 5.800793 5.170972 0.000000 - 14 H 4.936157 4.390876 0.979438 0.000000 - 15 H 5.760025 4.957805 0.970394 1.554883 0.000000 - 16 O 3.540897 3.530337 2.847456 1.912973 3.314171 - 17 H 2.670585 2.662472 3.296962 2.394124 3.505115 - 18 H 3.548838 3.522500 3.400361 2.437317 3.903875 - 19 O 8.972218 9.684291 7.353453 7.238085 8.004119 - 20 H 8.224922 9.034997 7.184168 6.945194 7.830284 - 21 H 9.262957 9.919724 7.317491 7.216619 8.049832 - 22 O 6.645314 6.564611 4.222259 4.479554 4.046473 - 23 H 6.445098 6.384480 3.530874 3.783063 3.554216 - 24 H 7.330884 7.081436 4.303765 4.746819 4.014640 - 25 O 10.703033 11.413330 9.615772 9.662999 9.882676 - 26 H 10.816452 11.568150 9.637750 9.659061 9.996968 - 27 H 11.515039 12.254422 10.560503 10.613131 10.803616 - 28 O 8.412637 8.754997 6.824063 6.988568 6.840738 - 29 H 8.648743 9.042196 6.786261 6.951561 6.935884 - 30 H 7.713356 7.942427 5.919924 6.102419 5.889260 - 31 O 11.129042 11.932204 9.785703 9.759243 10.305005 - 32 H 10.349906 11.130242 8.928824 8.875849 9.487927 - 33 H 11.337275 12.241995 10.403101 10.301751 10.942881 - 34 O 3.490352 3.414402 4.916844 3.981289 5.293142 - 35 H 2.580457 2.560052 5.135194 4.180884 5.369112 - 36 H 3.924999 4.119154 5.733654 4.798239 6.180658 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.978610 0.000000 - 18 H 0.988323 1.525452 0.000000 - 19 O 6.713386 7.212715 7.281319 0.000000 - 20 H 6.187710 6.634667 6.717622 0.971330 0.000000 - 21 H 6.756292 7.364805 7.237677 0.972193 1.547830 - 22 O 4.988004 4.923164 5.971518 6.141022 6.085419 - 23 H 4.322889 4.425650 5.292511 5.536387 5.483498 - 24 H 5.569315 5.539115 6.530330 6.776614 6.819694 - 25 O 9.335023 9.455997 10.160881 4.464142 4.774891 - 26 H 9.274601 9.478985 10.047872 3.788141 4.173586 - 27 H 10.272029 10.365362 11.097664 5.300439 5.615286 - 28 O 7.047255 7.021571 8.005780 5.195270 5.302479 - 29 H 6.982160 7.081610 7.908849 4.320721 4.532575 - 30 H 6.268099 6.226292 7.243466 5.366569 5.407651 - 31 O 9.286616 9.643527 9.939910 2.861967 3.397150 - 32 H 8.384666 8.781990 9.014836 1.880969 2.458444 - 33 H 9.671680 10.008039 10.273798 3.271393 3.618643 - 34 O 2.771556 2.846616 1.852278 8.844663 8.200871 - 35 H 2.850491 2.584574 2.148743 9.051808 8.364961 - 36 H 3.441770 3.571224 2.508153 8.957951 8.268305 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.624948 0.000000 - 23 H 5.918251 0.990985 0.000000 - 24 H 7.206512 0.971015 1.561009 0.000000 - 25 O 5.337706 6.334236 6.407153 6.828754 0.000000 - 26 H 4.619275 6.703391 6.633544 7.228202 0.985857 - 27 H 6.153849 7.165160 7.300843 7.625543 0.970103 - 28 O 5.960254 2.908437 3.306942 3.346016 3.619299 - 29 H 5.070998 3.277464 3.398416 3.733162 3.106403 - 30 H 6.048737 1.927711 2.391263 2.429418 4.510994 - 31 O 3.475616 7.563919 7.259346 8.119100 2.836741 - 32 H 2.533406 6.984987 6.587336 7.573254 3.211171 - 33 H 3.847276 8.261474 7.954233 8.876873 3.359788 - 34 O 8.760669 7.684883 7.075416 8.233669 11.813275 - 35 H 9.070264 7.499442 6.995574 8.080910 11.711800 - 36 H 8.835380 8.391934 7.754547 8.990993 12.103827 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.552832 0.000000 - 28 O 4.202520 4.351945 0.000000 - 29 H 3.518009 3.949595 0.980412 0.000000 - 30 H 5.002201 5.291221 0.982034 1.554112 0.000000 - 31 O 1.853444 3.275390 5.516092 4.665236 6.137866 - 32 H 2.314130 3.856306 5.243235 4.351755 5.734089 - 33 H 2.412141 3.652301 6.213880 5.414793 6.839268 - 34 O 11.683862 12.731090 9.731846 9.672651 8.975479 - 35 H 11.649673 12.606940 9.535898 9.563711 8.777540 - 36 H 11.915776 13.009907 10.263030 10.151358 9.560564 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.981154 0.000000 - 33 H 0.970423 1.554339 0.000000 - 34 O 11.512526 10.585465 11.757755 0.000000 - 35 H 11.609894 10.714451 11.842889 0.979149 0.000000 - 36 H 11.631278 10.701602 11.805336 0.969402 1.560888 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.45D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.777665 -0.598511 1.125540 - 2 1 0 2.796250 0.377341 1.044904 - 3 1 0 1.870134 -0.804833 1.406718 - 4 8 0 -0.503354 -0.864987 1.407882 - 5 1 0 -0.349152 -0.028559 0.905187 - 6 1 0 -1.486393 -0.889902 1.408364 - 7 8 0 -0.939431 1.480294 -0.014492 - 8 1 0 -0.628492 1.497039 -0.933999 - 9 1 0 -1.891401 1.227729 -0.062055 - 10 8 0 -5.177294 0.133153 -2.223209 - 11 1 0 -4.906300 0.410425 -3.114289 - 12 1 0 -5.726689 -0.657268 -2.358247 - 13 8 0 -3.194936 -1.599789 2.050929 - 14 1 0 -3.537067 -0.915913 1.438917 - 15 1 0 -3.464382 -2.451515 1.671948 - 16 8 0 -3.506474 0.485625 0.137294 - 17 1 0 -3.765991 0.092380 -0.720429 - 18 1 0 -4.247891 1.118488 0.300296 - 19 8 0 2.913285 2.314853 0.851559 - 20 1 0 2.294095 2.639585 0.177292 - 21 1 0 2.663983 2.767962 1.674784 - 22 8 0 0.041978 -2.995790 -0.273084 - 23 1 0 -0.170723 -2.255655 0.350623 - 24 1 0 0.048741 -3.799172 0.272261 - 25 8 0 5.649092 -0.315996 -1.498453 - 26 1 0 5.699108 0.527919 -0.991284 - 27 1 0 6.517407 -0.408749 -1.920976 - 28 8 0 2.756760 -2.467210 -1.172845 - 29 1 0 3.065829 -1.765152 -0.562272 - 30 1 0 1.826800 -2.637548 -0.907233 - 31 8 0 5.641267 2.081213 0.018264 - 32 1 0 4.704998 2.173503 0.296734 - 33 1 0 5.842335 2.883050 -0.490017 - 34 8 0 -5.869256 1.912319 -0.114358 - 35 1 0 -5.909215 1.508492 -1.005458 - 36 1 0 -5.960387 2.868953 -0.241980 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5353581 0.1475011 0.1345725 - Leave Link 202 at Mon Mar 18 18:26:33 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.6958408277 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3427 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.37D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 189 - GePol: Fraction of low-weight points (<1% of avg) = 5.52% - GePol: Cavity surface area = 421.117 Ang**2 - GePol: Cavity volume = 370.123 Ang**3 - Leave Link 301 at Mon Mar 18 18:26:33 2024, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.41D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 273 272 272 273 273 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:26:33 2024, MaxMem= 13421772800 cpu: 13.3 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:26:33 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000340 -0.000378 0.000670 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.440104506070 - Leave Link 401 at Mon Mar 18 18:26:34 2024, MaxMem= 13421772800 cpu: 24.0 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35232987. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2426. - Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2408 112. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1020. - Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 2614 2541. - E= -917.244255064758 - DIIS: error= 1.99D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.244255064758 IErMin= 1 ErrMin= 1.99D-04 - ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 4.48D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.517 Goal= None Shift= 0.000 - RMSDP=5.21D-05 MaxDP=1.43D-03 OVMax= 1.48D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.21D-05 CP: 1.00D+00 - E= -917.244317420289 Delta-E= -0.000062355531 Rises=F Damp=F - DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244317420289 IErMin= 2 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-06 BMatP= 4.48D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: 0.141D+00 0.859D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.141D+00 0.859D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.19D-05 MaxDP=7.16D-04 DE=-6.24D-05 OVMax= 9.98D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.19D-05 CP: 1.00D+00 9.97D-01 - E= -917.244315967773 Delta-E= 0.000001452516 Rises=F Damp=F - DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244317420289 IErMin= 2 ErrMin= 1.09D-04 - ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-06 BMatP= 6.02D-06 - IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 - Coeff-Com: -0.199D-01 0.553D+00 0.467D+00 - Coeff-En: 0.000D+00 0.559D+00 0.441D+00 - Coeff: -0.946D-02 0.556D+00 0.454D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=6.24D-06 MaxDP=4.02D-04 DE= 1.45D-06 OVMax= 4.86D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.55D-06 CP: 1.00D+00 1.03D+00 5.45D-01 - E= -917.244322128880 Delta-E= -0.000006161107 Rises=F Damp=F - DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244322128880 IErMin= 4 ErrMin= 8.25D-06 - ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 6.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.113D-01 0.133D+00 0.118D+00 0.760D+00 - Coeff: -0.113D-01 0.133D+00 0.118D+00 0.760D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=7.09D-07 MaxDP=2.89D-05 DE=-6.16D-06 OVMax= 2.63D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.49D-07 CP: 1.00D+00 1.04D+00 5.51D-01 9.55D-01 - E= -917.244322144746 Delta-E= -0.000000015866 Rises=F Damp=F - DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244322144746 IErMin= 5 ErrMin= 3.73D-06 - ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 2.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.526D-02 0.506D-01 0.444D-01 0.398D+00 0.513D+00 - Coeff: -0.526D-02 0.506D-01 0.444D-01 0.398D+00 0.513D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=2.32D-07 MaxDP=1.26D-05 DE=-1.59D-08 OVMax= 1.48D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.96D-07 CP: 1.00D+00 1.04D+00 5.51D-01 9.83D-01 8.45D-01 - E= -917.244322149409 Delta-E= -0.000000004664 Rises=F Damp=F - DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244322149409 IErMin= 6 ErrMin= 1.04D-06 - ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 7.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-03-0.575D-02-0.603D-02 0.137D-01 0.233D+00 0.765D+00 - Coeff: 0.157D-03-0.575D-02-0.603D-02 0.137D-01 0.233D+00 0.765D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=7.00D-08 MaxDP=4.07D-06 DE=-4.66D-09 OVMax= 3.16D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.01D-08 CP: 1.00D+00 1.04D+00 5.52D-01 9.96D-01 8.95D-01 - CP: 7.88D-01 - E= -917.244322149846 Delta-E= -0.000000000437 Rises=F Damp=F - DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244322149846 IErMin= 7 ErrMin= 1.41D-07 - ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 5.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.132D-03-0.326D-02-0.328D-02 0.157D-02 0.104D+00 0.366D+00 - Coeff-Com: 0.536D+00 - Coeff: 0.132D-03-0.326D-02-0.328D-02 0.157D-02 0.104D+00 0.366D+00 - Coeff: 0.536D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.19D-08 MaxDP=5.97D-07 DE=-4.37D-10 OVMax= 7.10D-07 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 9.88D-09 CP: 1.00D+00 1.04D+00 5.52D-01 9.96D-01 8.97D-01 - CP: 7.98D-01 7.96D-01 - E= -917.244322149849 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.244322149849 IErMin= 8 ErrMin= 5.37D-08 - ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.499D-04-0.963D-03-0.885D-03-0.189D-02 0.188D-01 0.788D-01 - Coeff-Com: 0.293D+00 0.614D+00 - Coeff: 0.499D-04-0.963D-03-0.885D-03-0.189D-02 0.188D-01 0.788D-01 - Coeff: 0.293D+00 0.614D+00 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=3.98D-09 MaxDP=1.90D-07 DE=-3.30D-12 OVMax= 2.47D-07 - - Error on total polarization charges = 0.01823 - SCF Done: E(RB3LYP) = -917.244322150 A.U. after 8 cycles - NFock= 8 Conv=0.40D-08 -V/T= 2.0094 - KE= 9.086758501852D+02 PE=-3.817397184660D+03 EE= 1.164781171497D+03 - Leave Link 502 at Mon Mar 18 18:26:48 2024, MaxMem= 13421772800 cpu: 338.9 elap: 13.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 277 - Leave Link 701 at Mon Mar 18 18:26:49 2024, MaxMem= 13421772800 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:26:49 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:26:51 2024, MaxMem= 13421772800 cpu: 57.7 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.94488401D+00 4.37851762D+00-2.23882585D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001662253 -0.001240672 0.000107120 - 2 1 0.000018418 0.000954602 0.000171035 - 3 1 -0.001666265 -0.000424289 -0.000608824 - 4 8 0.011160564 -0.000760089 0.005143486 - 5 1 -0.001403999 0.000459647 -0.000241787 - 6 1 -0.013801976 0.002549093 -0.006560732 - 7 8 0.001902727 0.003646857 0.001770711 - 8 1 0.000038606 0.000028164 -0.000630886 - 9 1 -0.000108386 -0.001612042 -0.001210968 - 10 8 0.000029074 0.000041494 0.000077494 - 11 1 -0.000206961 0.000052545 -0.000164044 - 12 1 0.000133931 0.000173666 -0.000254311 - 13 8 0.001077732 0.000598816 0.000277617 - 14 1 0.002578678 -0.002627388 0.001656103 - 15 1 0.000357805 0.000223066 -0.000223546 - 16 8 -0.000635269 -0.003116087 0.000536191 - 17 1 0.000127546 -0.000618440 0.000453696 - 18 1 0.000325264 0.001027010 -0.000093579 - 19 8 -0.001709111 -0.000188817 0.000783564 - 20 1 0.000123055 -0.000268182 -0.000153569 - 21 1 -0.000034051 0.000850577 0.000447741 - 22 8 -0.000081296 0.000279523 -0.000354776 - 23 1 -0.000344691 0.000924504 0.000447162 - 24 1 0.000778089 0.000607290 0.000394987 - 25 8 0.002386467 0.001504549 -0.001184420 - 26 1 -0.001456476 -0.000061314 0.000994521 - 27 1 -0.000483592 -0.000591296 -0.000176879 - 28 8 0.001884609 0.000133306 -0.001071229 - 29 1 -0.002225175 -0.003314306 0.001340209 - 30 1 -0.000708098 0.000894941 -0.001017265 - 31 8 -0.000499048 -0.000323931 0.001136032 - 32 1 0.001526688 0.000214301 -0.001688281 - 33 1 -0.000310320 -0.000282134 -0.000070262 - 34 8 -0.000850194 -0.000095531 0.000017343 - 35 1 -0.000175709 0.000179007 0.000145733 - 36 1 0.000589111 0.000181561 -0.000195385 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013801976 RMS 0.002174678 - Leave Link 716 at Mon Mar 18 18:26:52 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005407469 RMS 0.001058246 - Search for a local minimum. - Step number 61 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10582D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 55 56 57 58 61 - 54 - ITU= 0 0 0 0 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 0 - ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 - ITU= 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 1 - ITU= 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Steepest descent step scaled to max of 0.05000. - SLEqS3 Cycle: 1081 Max:0.657239E-01 RMS:0.105702E-01 Conv:0.129415E-06 - SLEqS3 Cycle: 1081 Max:0.657239E-01 RMS:0.105702E-01 Conv:0.129415E-06 - Iteration 1 RMS(Cart)= 0.05702999 RMS(Int)= 0.00519006 - Iteration 2 RMS(Cart)= 0.00190090 RMS(Int)= 0.00508735 - SLEqS3 Cycle: 1081 Max:0.121634E-01 RMS:0.177745E-02 Conv:0.114806E-03 - SLEqS3 Cycle: 105 Max:0.410334E-01 RMS: 18.2853 Conv:0.114806E-03 - Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00508695 - SLEqS3 Cycle: 1081 Max:0.369931E-01 RMS:0.647234E-02 Conv:0.140992E-05 - SLEqS3 Cycle: 1081 Max:0.369930E-01 RMS:0.647232E-02 Conv:0.140992E-05 - Iteration 4 RMS(Cart)= 0.00050425 RMS(Int)= 0.00509813 - SLEqS3 Cycle: 30 Max:0.394125E-01 RMS: 94.7235 Conv:0.594478E-03 - Iteration 5 RMS(Cart)= 0.00030056 RMS(Int)= 0.00509141 - SLEqS3 Cycle: 184 Max:0.369095E-01 RMS:0.103741E-01 Conv:0.147850E-03 - Iteration 6 RMS(Cart)= 0.00030038 RMS(Int)= 0.00509817 - SLEqS3 Cycle: 29 Max:0.369387E-01 RMS:0.103854E-01 Conv:0.244622E-03 - Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00509814 - ITry= 1 IFail=0 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.85071 -0.00119 0.00000 -0.01104 -0.00896 1.84175 - R2 1.83726 -0.00063 0.00000 -0.00584 -0.00396 1.83330 - R3 3.91534 -0.00115 0.00000 -0.01060 -0.00983 3.90550 - R4 3.68619 -0.00119 0.00000 -0.01101 -0.00858 3.67762 - R5 4.48668 -0.00054 0.00000 -0.00501 0.00020 4.48689 - R6 5.13551 -0.00054 0.00000 -0.00499 -0.01216 5.12335 - R7 1.86700 0.00086 0.00000 0.00794 0.00786 1.87486 - R8 1.85827 0.00076 0.00000 0.00707 0.00008 1.85835 - R9 3.36052 0.00077 0.00000 0.00715 0.01042 3.37095 - R10 4.17982 0.00080 0.00000 0.00737 0.01350 4.19332 - R11 3.87595 0.00179 0.00000 0.01660 0.01781 3.89377 - R12 5.20565 0.00256 0.00000 0.02365 0.02558 5.23122 - R13 1.83455 -0.00072 0.00000 -0.00670 -0.00675 1.82780 - R14 1.86337 0.00276 0.00000 0.02550 0.02013 1.88350 - R15 7.62709 -0.00071 0.00000 -0.00654 -0.00974 7.61735 - R16 6.29080 -0.00013 0.00000 -0.00123 -0.00194 6.28886 - R17 1.83638 -0.00022 0.00000 -0.00202 -0.00194 1.83445 - R18 1.83686 -0.00019 0.00000 -0.00171 -0.00154 1.83533 - R19 3.89659 -0.00035 0.00000 -0.00327 -0.00254 3.89405 - R20 3.73678 0.00001 0.00000 0.00009 0.00010 3.73688 - R21 4.83780 -0.00013 0.00000 -0.00125 -0.00120 4.83659 - R22 1.85087 -0.00108 0.00000 -0.00999 -0.01023 1.84064 - R23 1.83378 -0.00045 0.00000 -0.00419 -0.00406 1.82972 - R24 4.60586 -0.00173 0.00000 -0.01598 -0.01571 4.59015 - R25 1.84931 0.00032 0.00000 0.00296 0.00362 1.85292 - R26 1.86766 0.00002 0.00000 0.00019 0.00095 1.86861 - R27 4.06054 -0.00044 0.00000 -0.00404 -0.00306 4.05747 - R28 1.83555 0.00005 0.00000 0.00051 -0.00006 1.83549 - R29 1.83718 -0.00030 0.00000 -0.00273 -0.00243 1.83475 - R30 3.55452 -0.00018 0.00000 -0.00162 -0.00174 3.55278 - R31 4.78744 -0.00045 0.00000 -0.00413 -0.00420 4.78324 - R32 1.87269 -0.00013 0.00000 -0.00123 -0.00097 1.87172 - R33 1.83495 -0.00089 0.00000 -0.00824 -0.00797 1.82698 - R34 1.86300 -0.00167 0.00000 -0.01545 -0.01505 1.84795 - R35 1.83323 -0.00061 0.00000 -0.00564 -0.00554 1.82769 - R36 6.83948 0.00017 0.00000 0.00159 0.00232 6.84180 - R37 5.87025 0.00078 0.00000 0.00723 0.00726 5.87751 - R38 1.85271 -0.00278 0.00000 -0.02571 -0.02510 1.82761 - R39 1.85578 -0.00056 0.00000 -0.00518 -0.00473 1.85104 - R40 1.85411 -0.00024 0.00000 -0.00220 -0.00252 1.85160 - R41 1.83383 -0.00039 0.00000 -0.00356 -0.00334 1.83049 - R42 1.85032 0.00015 0.00000 0.00142 0.00119 1.85152 - R43 1.83190 0.00061 0.00000 0.00564 0.00576 1.83766 - A1 1.82656 0.00355 0.00000 0.03279 0.03545 1.86200 - A2 2.08444 0.00004 0.00000 0.00034 0.00114 2.08558 - A3 1.81927 -0.00389 0.00000 -0.03595 -0.03871 1.78056 - A4 3.09716 -0.00039 0.00000 -0.00361 -0.00359 3.09356 - A5 2.78954 0.00019 0.00000 0.00180 0.00216 2.79169 - A6 2.34886 -0.00080 0.00000 -0.00736 -0.00671 2.34215 - A7 1.39212 0.00051 0.00000 0.00472 -0.01294 1.37918 - A8 3.14159 -0.00485 0.00000 -0.04484 -0.00000 3.14159 - A9 1.74947 0.00369 0.00000 0.03413 0.01294 1.76241 - A10 1.73906 0.00091 0.00000 0.00840 0.00607 1.74512 - A11 2.20748 0.00541 0.00000 0.05000 0.03335 2.24082 - A12 3.12242 0.00016 0.00000 0.00148 0.00102 3.12344 - A13 2.37490 0.00110 0.00000 0.01013 0.01052 2.38542 - A14 0.76703 -0.00109 0.00000 -0.01007 -0.01045 0.75659 - A15 1.84206 0.00051 0.00000 0.00474 0.00294 1.84500 - A16 1.46453 0.00024 0.00000 0.00220 0.00243 1.46696 - A17 2.96752 -0.00078 0.00000 -0.00725 -0.00563 2.96189 - A18 1.54172 -0.00008 0.00000 -0.00077 -0.00097 1.54075 - A19 0.98990 0.00342 0.00000 0.03160 0.03151 1.02141 - A20 1.83614 0.00004 0.00000 0.00034 0.00026 1.83640 - A21 2.07494 -0.00003 0.00000 -0.00032 -0.00029 2.07465 - A22 2.05948 0.00014 0.00000 0.00128 0.00111 2.06058 - A23 2.06237 -0.00008 0.00000 -0.00073 -0.00063 2.06175 - A24 1.38805 -0.00007 0.00000 -0.00064 -0.00040 1.38765 - A25 1.84608 -0.00012 0.00000 -0.00107 -0.00140 1.84468 - A26 1.23334 -0.00121 0.00000 -0.01114 -0.01166 1.22168 - A27 1.84839 0.00111 0.00000 0.01028 0.01089 1.85928 - A28 2.92480 -0.00020 0.00000 -0.00183 -0.00144 2.92336 - A29 1.98039 0.00009 0.00000 0.00083 0.00119 1.98157 - A30 2.48777 0.00022 0.00000 0.00200 0.00211 2.48988 - A31 1.77515 -0.00022 0.00000 -0.00206 -0.00257 1.77258 - A32 2.51894 0.00011 0.00000 0.00099 0.00104 2.51997 - A33 0.82818 -0.00048 0.00000 -0.00442 -0.00461 0.82356 - A34 2.29277 0.00001 0.00000 0.00013 0.00030 2.29308 - A35 2.20931 0.00015 0.00000 0.00136 0.00165 2.21096 - A36 1.32700 -0.00114 0.00000 -0.01055 -0.01466 1.31235 - A37 1.94188 -0.00051 0.00000 -0.00475 -0.00762 1.93426 - A38 1.94294 -0.00039 0.00000 -0.00359 -0.00336 1.93958 - A39 1.58254 0.00114 0.00000 0.01053 0.01359 1.59614 - A40 0.81161 0.00017 0.00000 0.00155 0.00270 0.81431 - A41 1.60409 0.00058 0.00000 0.00540 0.00569 1.60978 - A42 2.55069 -0.00054 0.00000 -0.00503 -0.00514 2.54556 - A43 1.84265 0.00030 0.00000 0.00279 0.00318 1.84583 - A44 2.01261 -0.00053 0.00000 -0.00493 -0.00576 2.00685 - A45 2.31399 -0.00024 0.00000 -0.00220 -0.00359 2.31039 - A46 1.83999 0.00062 0.00000 0.00572 0.00532 1.84530 - A47 2.07387 -0.00063 0.00000 -0.00582 -0.00561 2.06826 - A48 1.83433 0.00016 0.00000 0.00151 0.00155 1.83588 - A49 2.09793 -0.00026 0.00000 -0.00243 -0.00245 2.09548 - A50 1.86136 0.00009 0.00000 0.00087 0.00095 1.86231 - A51 2.34290 -0.00001 0.00000 -0.00011 -0.00011 2.34280 - A52 2.55169 -0.00035 0.00000 -0.00323 -0.00334 2.54835 - A53 2.65556 -0.00015 0.00000 -0.00138 -0.00192 2.65364 - A54 1.82791 -0.00013 0.00000 -0.00122 -0.00105 1.82686 - A55 1.66944 -0.00118 0.00000 -0.01094 -0.01085 1.65859 - A56 2.61932 0.00041 0.00000 0.00378 0.00330 2.62262 - A57 1.84279 -0.00033 0.00000 -0.00303 -0.00343 1.83936 - A58 3.11957 -0.00024 0.00000 -0.00217 -0.00212 3.11745 - A59 2.80913 0.00001 0.00000 0.00005 -0.00003 2.80910 - A60 1.85808 0.00011 0.00000 0.00100 0.00074 1.85882 - A61 1.53260 0.00005 0.00000 0.00042 0.00035 1.53295 - A62 2.55386 -0.00013 0.00000 -0.00122 -0.00095 2.55291 - A63 1.68347 0.00002 0.00000 0.00018 0.00020 1.68368 - A64 2.54437 -0.00016 0.00000 -0.00149 -0.00119 2.54318 - A65 1.03592 -0.00015 0.00000 -0.00142 -0.00109 1.03483 - A66 3.48853 0.00460 0.00000 0.04253 0.01901 3.50754 - A67 3.18431 0.00115 0.00000 0.01064 0.00443 3.18874 - A68 1.95109 -0.00008 0.00000 -0.00078 -0.00552 1.94557 - A69 3.09463 -0.00090 0.00000 -0.00836 -0.00566 3.08896 - D1 -3.03287 0.00082 0.00000 0.00760 0.00648 -3.02639 - D2 -1.00717 -0.00146 0.00000 -0.01346 -0.01576 -1.02293 - D3 0.95312 0.00058 0.00000 0.00537 0.00501 0.95813 - D4 2.08119 -0.00074 0.00000 -0.00682 -0.00171 2.07948 - D5 -1.24911 0.00073 0.00000 0.00671 0.00624 -1.24287 - D6 -0.12105 -0.00059 0.00000 -0.00547 -0.00048 -0.12153 - D7 0.87762 -0.00075 0.00000 -0.00694 -0.00944 0.86818 - D8 -2.16261 -0.00097 0.00000 -0.00898 -0.00985 -2.17246 - D9 2.90714 0.00087 0.00000 0.00804 0.00722 2.91436 - D10 -0.13309 0.00065 0.00000 0.00600 0.00681 -0.12629 - D11 2.50498 -0.00052 0.00000 -0.00480 -0.00559 2.49939 - D12 1.96534 -0.00003 0.00000 -0.00025 -0.00124 1.96409 - D13 -2.26772 -0.00023 0.00000 -0.00212 -0.00427 -2.27199 - D14 -0.08730 0.00016 0.00000 0.00150 0.00072 -0.08658 - D15 -0.44916 -0.00075 0.00000 -0.00695 -0.00852 -0.45768 - D16 -3.06011 -0.00018 0.00000 -0.00163 -0.00102 -3.06113 - D17 0.44860 -0.00206 0.00000 -0.01909 -0.01311 0.43549 - D18 3.05198 0.00206 0.00000 0.01904 0.01026 3.06224 - D19 -0.08961 -0.00045 0.00000 -0.00412 0.01026 -0.07935 - D20 1.21760 -0.00038 0.00000 -0.00350 -0.00318 1.21442 - D21 2.79596 0.00020 0.00000 0.00187 0.00216 2.79812 - D22 -1.39335 0.00064 0.00000 0.00593 0.00431 -1.38903 - D23 0.18501 0.00122 0.00000 0.01130 0.00965 0.19466 - D24 2.93875 0.00073 0.00000 0.00671 0.00983 2.94858 - D25 -1.76608 0.00131 0.00000 0.01209 0.01517 -1.75091 - D26 -1.49933 0.00158 0.00000 0.01459 -0.00554 -1.50487 - D27 1.02990 -0.00006 0.00000 -0.00054 -0.00059 1.02930 - D28 3.04820 0.00079 0.00000 0.00732 0.01278 3.06098 - D29 -1.56078 0.00057 0.00000 0.00526 0.00527 -1.55551 - D30 1.36211 0.00030 0.00000 0.00277 0.00312 1.36524 - D31 3.12415 0.00011 0.00000 0.00102 0.00059 3.12474 - D32 -0.23615 -0.00016 0.00000 -0.00147 -0.00155 -0.23770 - D33 1.55201 0.00001 0.00000 0.00013 0.00079 1.55280 - D34 -1.96514 0.00034 0.00000 0.00312 0.00354 -1.96160 - D35 -1.61721 0.00021 0.00000 0.00197 0.00197 -1.61524 - D36 1.14882 0.00054 0.00000 0.00496 0.00473 1.15355 - D37 3.05467 0.00022 0.00000 0.00208 0.00143 3.05611 - D38 -0.14345 -0.00001 0.00000 -0.00011 -0.00032 -0.14377 - D39 2.01719 -0.00089 0.00000 -0.00821 -0.00566 2.01153 - D40 -0.79400 -0.00098 0.00000 -0.00905 -0.00595 -0.79995 - D41 -1.67944 -0.00081 0.00000 -0.00748 -0.00666 -1.68609 - D42 0.74117 -0.00012 0.00000 -0.00113 -0.00062 0.74056 - D43 2.65758 -0.00033 0.00000 -0.00305 -0.00260 2.65498 - D44 -0.46520 -0.00004 0.00000 -0.00033 -0.00025 -0.46545 - D45 1.14240 -0.00066 0.00000 -0.00615 -0.00602 1.13638 - D46 -2.72017 0.00002 0.00000 0.00020 0.00002 -2.72015 - D47 -0.80376 -0.00019 0.00000 -0.00172 -0.00196 -0.80573 - D48 2.35664 0.00011 0.00000 0.00100 0.00039 2.35703 - D49 0.93101 -0.00032 0.00000 -0.00294 -0.00281 0.92821 - D50 2.02203 0.00006 0.00000 0.00053 0.00050 2.02253 - D51 -2.00219 -0.00001 0.00000 -0.00013 -0.00014 -2.00232 - D52 -0.00803 -0.00006 0.00000 -0.00057 -0.00054 -0.00857 - D53 -2.05578 0.00014 0.00000 0.00131 0.00117 -2.05461 - D54 -2.26912 -0.00000 0.00000 -0.00002 -0.00012 -2.26924 - D55 -0.00913 0.00008 0.00000 0.00071 0.00071 -0.00842 - D56 -0.22246 -0.00007 0.00000 -0.00062 -0.00058 -0.22304 - D57 -1.99399 0.00009 0.00000 0.00088 0.00077 -1.99321 - D58 2.96371 0.00011 0.00000 0.00105 0.00099 2.96470 - D59 0.66150 0.00035 0.00000 0.00325 0.00323 0.66473 - D60 2.50537 0.00025 0.00000 0.00231 0.00248 2.50785 - D61 1.92052 0.00001 0.00000 0.00007 -0.00002 1.92050 - D62 -2.51880 -0.00009 0.00000 -0.00087 -0.00077 -2.51957 - D63 2.94423 0.00019 0.00000 0.00175 0.00158 2.94582 - D64 0.03249 -0.00008 0.00000 -0.00073 -0.00081 0.03168 - D65 -0.80844 -0.00041 0.00000 -0.00376 -0.00359 -0.81203 - D66 -2.83024 -0.00015 0.00000 -0.00136 -0.00116 -2.83140 - D67 1.98240 -0.00008 0.00000 -0.00070 -0.00065 1.98175 - D68 -0.03940 0.00018 0.00000 0.00170 0.00177 -0.03763 - D69 -1.04629 0.00035 0.00000 0.00328 0.00326 -1.04303 - D70 -0.73267 0.00034 0.00000 0.00315 0.00313 -0.72954 - D71 1.95842 0.00022 0.00000 0.00207 0.00215 1.96058 - D72 0.03691 -0.00021 0.00000 -0.00197 -0.00202 0.03489 - D73 0.35053 -0.00023 0.00000 -0.00210 -0.00215 0.34838 - D74 3.04163 -0.00034 0.00000 -0.00318 -0.00313 3.03850 - D75 0.48876 -0.00100 0.00000 -0.00928 -0.01077 0.47799 - D76 -0.26913 0.00019 0.00000 0.00179 0.00195 -0.26718 - D77 -1.62131 -0.00043 0.00000 -0.00402 -0.00444 -1.62575 - D78 2.25886 -0.00018 0.00000 -0.00163 -0.00142 2.25744 - D79 -0.45408 0.00004 0.00000 0.00037 -0.00150 -0.45558 - D80 -1.59606 0.00000 0.00000 0.00001 0.00099 -1.59506 - D81 -2.44375 0.00014 0.00000 0.00133 0.00132 -2.44243 - D82 1.67756 -0.00246 0.00000 -0.02272 -0.00176 1.67580 - D83 0.28503 -0.00000 0.00000 -0.00002 -0.00000 0.28502 - D84 -3.01477 -0.00108 0.00000 -0.01002 -0.00947 -3.02424 - D85 -0.25648 0.00098 0.00000 0.00907 0.00879 -0.24768 - D86 2.52391 0.00061 0.00000 0.00569 0.00550 2.52941 - D87 0.17882 -0.00028 0.00000 -0.00256 -0.00349 0.17533 - D88 -3.08740 0.00013 0.00000 0.00124 0.00085 -3.08656 - D89 -1.58355 -0.00020 0.00000 -0.00188 -0.00155 -1.58510 - D90 2.43454 0.00001 0.00000 0.00014 0.00009 2.43463 - D91 3.06393 -0.00017 0.00000 -0.00161 -0.00130 3.06263 - D92 2.18608 -0.00018 0.00000 -0.00163 -0.00159 2.18449 - Item Value Threshold Converged? - Maximum Force 0.005407 0.000450 NO - RMS Force 0.001058 0.000300 NO - Maximum Displacement 0.178792 0.001800 NO - RMS Displacement 0.057593 0.001200 NO - Predicted change in Energy=-8.282623D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:26:54 2024, MaxMem= 13421772800 cpu: 34.9 elap: 2.5 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.534973 3.654547 -1.050016 - 2 1 0 -0.605600 3.769280 -1.320156 - 3 1 0 -1.760195 2.725375 -1.214585 - 4 8 0 -1.646211 0.355048 -1.136283 - 5 1 0 -0.696364 0.595159 -0.979871 - 6 1 0 -1.599002 -0.626681 -1.103852 - 7 8 0 1.139634 0.227252 -0.661366 - 8 1 0 1.449557 0.578566 0.184835 - 9 1 0 1.006499 -0.749691 -0.515498 - 10 8 0 0.887308 -4.117076 2.000578 - 11 1 0 1.444288 -3.795026 2.727495 - 12 1 0 0.233319 -4.700179 2.419560 - 13 8 0 -2.358829 -2.402806 -1.402809 - 14 1 0 -1.487247 -2.683879 -1.071038 - 15 1 0 -2.999133 -2.696949 -0.738738 - 16 8 0 0.270516 -2.529569 -0.364194 - 17 1 0 0.225675 -2.774599 0.584161 - 18 1 0 0.851103 -3.243510 -0.726103 - 19 8 0 1.247200 4.085108 -1.824868 - 20 1 0 1.847382 3.529957 -1.300452 - 21 1 0 1.404081 3.840847 -2.751360 - 22 8 0 -3.034494 0.878918 1.206371 - 23 1 0 -2.569609 0.669902 0.357119 - 24 1 0 -3.979196 0.821931 1.008911 - 25 8 0 -0.597760 6.603287 1.294897 - 26 1 0 -0.009662 6.711422 0.521126 - 27 1 0 -0.611452 7.469095 1.725727 - 28 8 0 -2.455314 3.528442 1.745490 - 29 1 0 -2.051399 3.876803 0.938745 - 30 1 0 -2.625664 2.583909 1.549750 - 31 8 0 1.062689 6.814516 -0.991751 - 32 1 0 1.141233 5.879693 -1.274575 - 33 1 0 1.968296 7.103847 -0.806128 - 34 8 0 1.838695 -4.801736 -0.591560 - 35 1 0 1.782723 -4.826148 0.386315 - 36 1 0 2.784447 -4.837076 -0.815078 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.974615 0.000000 - 3 H 0.970139 1.560119 0.000000 - 4 O 3.302501 3.574026 2.374358 0.000000 - 5 H 3.173018 3.193599 2.392623 0.992132 0.000000 - 6 H 4.282046 4.511996 3.357756 0.983399 1.524146 - 7 O 4.364737 4.003225 3.867258 2.828924 1.899393 - 8 H 4.460262 4.082809 4.107271 3.373292 2.441679 - 9 H 5.112935 4.864919 4.496599 2.939846 2.219011 - 10 O 8.693198 8.686234 8.010348 6.021504 5.796227 - 11 H 8.868017 8.820671 8.265854 6.457792 6.131939 - 12 H 9.217715 9.296289 8.504114 6.460029 6.360900 - 13 O 6.123294 6.416798 5.166434 2.860878 3.454050 - 14 H 6.338641 6.517870 5.418038 3.043781 3.374300 - 15 H 6.525501 6.919477 5.582383 3.362012 4.024781 - 16 O 6.478691 6.430936 5.697490 3.548377 3.328339 - 17 H 6.863260 6.865842 6.117915 4.032192 3.827744 - 18 H 7.306263 7.187079 6.533383 4.399369 4.146618 - 19 O 2.919977 1.946111 3.356448 4.770673 4.083039 - 20 H 3.393900 2.464707 3.697206 4.723578 3.896980 - 21 H 3.401075 2.468254 3.690338 4.905461 4.252591 - 22 O 3.878655 4.542804 3.300648 2.773048 3.213569 - 23 H 3.458122 4.034443 2.711157 1.783829 2.302645 - 24 H 4.270494 5.049017 3.673010 3.203538 3.844953 - 25 O 3.882274 3.856185 4.763082 6.786043 6.425099 - 26 H 3.760258 3.521599 4.686750 6.769696 6.335079 - 27 H 4.807121 4.792293 5.698063 7.737667 7.387724 - 28 O 2.945808 3.588542 3.144861 4.362304 4.373288 - 29 H 2.066704 2.684126 2.459150 4.107637 4.035641 - 30 H 3.015735 3.704339 2.900103 3.625179 3.751840 - 31 O 4.091044 3.487764 4.973871 7.005980 6.463343 - 32 H 3.487661 2.739953 4.286211 6.189562 5.602670 - 33 H 4.922402 4.243643 5.765371 7.662895 7.035171 - 34 O 9.115949 8.942468 8.366455 6.247696 5.975264 - 35 H 9.219130 9.082814 8.493566 6.396928 6.115792 - 36 H 9.529965 9.263740 8.831990 6.833158 6.453865 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.902606 0.000000 - 8 H 3.522364 0.967229 0.000000 - 9 H 2.673935 0.996704 1.565578 0.000000 - 10 O 5.291699 5.101254 5.065777 4.205249 0.000000 - 11 H 5.829172 5.268388 5.058997 4.470204 0.970748 - 12 H 5.689043 5.881589 5.859896 4.981840 0.971214 - 13 O 1.954823 4.439165 5.090481 3.852991 5.005913 - 14 H 2.060492 3.942464 4.565697 3.204447 4.138525 - 15 H 2.525804 5.068168 5.601146 4.459455 4.962362 - 16 O 2.768243 2.905811 3.369284 1.931976 2.914234 - 17 H 3.285177 3.376058 3.591805 2.432938 2.060640 - 18 H 3.604651 3.483336 3.974446 2.507516 2.863427 - 19 O 5.551728 4.030926 4.046689 5.014745 9.057559 - 20 H 5.403133 3.437615 3.327920 4.431548 8.384250 - 21 H 5.629529 4.182831 4.389281 5.121542 9.283130 - 22 O 3.108794 4.619141 4.608738 4.684744 6.400879 - 23 H 2.181202 3.871916 4.023894 3.945282 6.129142 - 24 H 3.496795 5.417185 5.496334 5.445271 7.004288 - 25 O 7.683028 6.891976 6.459180 7.740637 10.845718 - 26 H 7.682077 6.690563 6.313029 7.601011 10.965842 - 27 H 8.632692 7.823606 7.355372 8.671176 11.685939 - 28 O 5.110487 5.441918 5.136675 5.949675 8.348182 - 29 H 4.965707 5.105123 4.868619 5.733238 8.582866 - 30 H 4.289934 4.961888 4.742554 5.345161 7.579407 - 31 O 7.903707 6.595993 6.357759 7.579393 11.335100 - 32 H 7.061936 5.685607 5.506986 6.674061 10.522666 - 33 H 8.519116 6.927857 6.620453 7.917549 11.617024 - 34 O 5.432429 5.077822 5.449941 4.137318 2.844833 - 35 H 5.593942 5.200774 5.418720 4.246563 1.977472 - 36 H 6.084853 5.326955 5.666651 4.467389 3.470657 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.542910 0.000000 - 13 O 5.784582 5.158261 0.000000 - 14 H 4.925180 4.382931 0.974027 0.000000 - 15 H 5.741475 4.943331 0.968246 1.548029 0.000000 - 16 O 3.540857 3.530187 2.829884 1.900834 3.295285 - 17 H 2.668364 2.660189 3.281149 2.383698 3.486471 - 18 H 3.547306 3.521184 3.386500 2.429002 3.888857 - 19 O 9.102712 9.809403 7.434690 7.339254 8.075105 - 20 H 8.369122 9.174902 7.273263 7.055787 7.910663 - 21 H 9.398192 10.052771 7.413588 7.331801 8.135214 - 22 O 6.649741 6.578507 4.246652 4.502676 4.070813 - 23 H 6.454892 6.399049 3.547296 3.802497 3.566662 - 24 H 7.326936 7.087236 4.340612 4.777730 4.049360 - 25 O 10.693325 11.389640 9.564972 9.624983 9.818180 - 26 H 10.833627 11.570986 9.606730 9.643128 9.951966 - 27 H 11.493912 12.218276 10.502166 10.567488 10.729541 - 28 O 8.354903 8.682933 6.715713 6.889334 6.724777 - 29 H 8.618376 8.998743 6.709015 6.884770 6.850282 - 30 H 7.657832 7.873264 5.801391 5.992839 5.767505 - 31 O 11.249035 12.037985 9.840466 9.835038 10.345549 - 32 H 10.474187 11.242982 8.992590 8.960196 9.538791 - 33 H 11.469373 12.359217 10.462146 10.383186 10.987971 - 34 O 3.490724 3.413852 4.902264 3.972040 5.277913 - 35 H 2.580480 2.559415 5.121133 4.172038 5.354007 - 36 H 3.928323 4.121878 5.720523 4.790526 6.167315 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.980524 0.000000 - 18 H 0.988824 1.525723 0.000000 - 19 O 6.844080 7.341833 7.421107 0.000000 - 20 H 6.330951 6.777102 6.870393 0.971300 0.000000 - 21 H 6.896791 7.501897 7.388881 0.970907 1.548645 - 22 O 5.000755 4.935994 5.985544 6.148250 6.094660 - 23 H 4.338572 4.441818 5.309372 5.567111 5.516997 - 24 H 5.583728 5.549449 6.547510 6.781876 6.827559 - 25 O 9.322851 9.440759 10.155937 4.413393 4.707431 - 26 H 9.287529 9.489148 10.069616 3.739107 4.109559 - 27 H 10.252752 10.341045 11.086499 5.245253 5.542601 - 28 O 6.969965 6.947281 7.930984 5.173581 5.271712 - 29 H 6.937618 7.039314 7.867345 4.308330 4.509412 - 30 H 6.180509 6.146226 7.157250 5.351703 5.387652 - 31 O 9.398579 9.753728 10.063758 2.859684 3.391071 - 32 H 8.503095 8.898871 9.144279 1.880050 2.453686 - 33 H 9.791858 10.126862 10.407802 3.266588 3.609941 - 34 O 2.770130 2.844897 1.849731 8.991490 8.361800 - 35 H 2.850318 2.583098 2.147122 9.197098 8.524896 - 36 H 3.442054 3.571974 2.507027 9.109784 8.433321 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.643614 0.000000 - 23 H 5.958837 0.990473 0.000000 - 24 H 7.227251 0.966798 1.560411 0.000000 - 25 O 5.292507 6.222051 6.322395 6.703728 0.000000 - 26 H 4.576902 6.605851 6.563550 7.119075 0.977892 - 27 H 6.104987 7.040689 7.206698 7.486008 0.967174 - 28 O 5.934154 2.765155 3.179920 3.192173 3.620526 - 29 H 5.055542 3.166294 3.300159 3.612972 3.110245 - 30 H 6.026465 1.786630 2.255867 2.286727 4.509184 - 31 O 3.472100 7.539892 7.264249 8.082965 2.833808 - 32 H 2.531181 6.971337 6.601113 7.550765 3.185886 - 33 H 3.840500 8.235764 7.958730 8.839089 3.354029 - 34 O 8.918960 7.697425 7.090271 8.248333 11.813957 - 35 H 9.225247 7.511714 7.010721 8.092474 11.710005 - 36 H 8.997829 8.403506 7.769605 9.005452 12.115000 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.545083 0.000000 - 28 O 4.196622 4.350743 0.000000 - 29 H 3.518260 3.949348 0.967129 0.000000 - 30 H 4.993785 5.287066 0.979529 1.541001 0.000000 - 31 O 1.857247 3.258207 5.537790 4.696224 6.161267 - 32 H 2.289296 3.820983 5.252078 4.370727 5.747044 - 33 H 2.414109 3.633014 6.233987 5.442090 6.861813 - 34 O 11.713551 12.725813 9.658788 9.632845 8.891763 - 35 H 11.676743 12.597583 9.466124 9.526124 8.700368 - 36 H 11.956600 13.016515 10.197720 10.118942 9.483286 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.979822 0.000000 - 33 H 0.968655 1.549848 0.000000 - 34 O 11.649018 10.725944 11.908222 0.000000 - 35 H 11.744044 10.852885 11.990878 0.979780 0.000000 - 36 H 11.779441 10.851747 11.968785 0.972449 1.564262 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.25D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.770883 -0.572958 1.141007 - 2 1 0 2.824587 0.395540 1.046133 - 3 1 0 1.864409 -0.775555 1.421057 - 4 8 0 -0.509147 -0.837266 1.420396 - 5 1 0 -0.341772 0.000297 0.915619 - 6 1 0 -1.492213 -0.862826 1.420123 - 7 8 0 -0.848263 1.564650 -0.035149 - 8 1 0 -0.539868 1.560738 -0.951887 - 9 1 0 -1.816190 1.330240 -0.075013 - 10 8 0 -5.223569 0.095165 -2.207729 - 11 1 0 -4.959392 0.362718 -3.102703 - 12 1 0 -5.767585 -0.700113 -2.329536 - 13 8 0 -3.201588 -1.561359 2.061543 - 14 1 0 -3.552323 -0.891526 1.447509 - 15 1 0 -3.464130 -2.417405 1.693091 - 16 8 0 -3.541446 0.487607 0.139441 - 17 1 0 -3.804493 0.082047 -0.713644 - 18 1 0 -4.286790 1.117913 0.297395 - 19 8 0 3.017714 2.318955 0.821361 - 20 1 0 2.408779 2.649956 0.140876 - 21 1 0 2.784295 2.791789 1.636594 - 22 8 0 0.059012 -2.958250 -0.273245 - 23 1 0 -0.163239 -2.226090 0.355708 - 24 1 0 0.074817 -3.765200 0.258997 - 25 8 0 5.589378 -0.395595 -1.522952 - 26 1 0 5.672745 0.441587 -1.024504 - 27 1 0 6.443718 -0.516511 -1.959882 - 28 8 0 2.646739 -2.464782 -1.113627 - 29 1 0 2.983675 -1.772269 -0.528616 - 30 1 0 1.721716 -2.605879 -0.823971 - 31 8 0 5.733306 2.000214 -0.016348 - 32 1 0 4.802052 2.122694 0.262604 - 33 1 0 5.952272 2.788844 -0.534432 - 34 8 0 -5.914809 1.893410 -0.114507 - 35 1 0 -5.957752 1.479539 -1.001545 - 36 1 0 -6.013007 2.851141 -0.251497 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5413030 0.1463418 0.1338955 - Leave Link 202 at Mon Mar 18 18:26:54 2024, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 826.0878373758 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3437 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.58D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 195 - GePol: Fraction of low-weight points (<1% of avg) = 5.67% - GePol: Cavity surface area = 420.911 Ang**2 - GePol: Cavity volume = 369.561 Ang**3 - Leave Link 301 at Mon Mar 18 18:26:54 2024, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.64D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:26:55 2024, MaxMem= 13421772800 cpu: 10.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:26:55 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999970 0.006705 -0.001935 0.003452 Ang= 0.89 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -917.441689039275 - Leave Link 401 at Mon Mar 18 18:26:56 2024, MaxMem= 13421772800 cpu: 24.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35438907. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. - Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3042 1005. - Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1029. - Iteration 1 A^-1*A deviation from orthogonality is 8.60D-15 for 2609 2542. - E= -917.241973934086 - DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.241973934086 IErMin= 1 ErrMin= 1.33D-03 - ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.61D-04 MaxDP=8.95D-03 OVMax= 8.54D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.61D-04 CP: 1.00D+00 - E= -917.243689129816 Delta-E= -0.001715195730 Rises=F Damp=F - DIIS: error= 3.36D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.243689129816 IErMin= 2 ErrMin= 3.36D-04 - ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 1.16D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 - Coeff-Com: 0.548D-01 0.945D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.546D-01 0.945D+00 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=4.79D-05 MaxDP=2.40D-03 DE=-1.72D-03 OVMax= 3.69D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.75D-05 CP: 1.00D+00 1.02D+00 - E= -917.243654765596 Delta-E= 0.000034364221 Rises=F Damp=F - DIIS: error= 4.58D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.243689129816 IErMin= 2 ErrMin= 3.36D-04 - ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 7.53D-05 - IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 - Coeff-Com: -0.242D-01 0.590D+00 0.434D+00 - Coeff-En: 0.000D+00 0.599D+00 0.401D+00 - Coeff: -0.770D-02 0.596D+00 0.412D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.48D-05 MaxDP=1.43D-03 DE= 3.44D-05 OVMax= 1.77D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.22D-05 CP: 1.00D+00 1.04D+00 5.61D-01 - E= -917.243753836998 Delta-E= -0.000099071402 Rises=F Damp=F - DIIS: error= 4.07D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.243753836998 IErMin= 4 ErrMin= 4.07D-05 - ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 7.53D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-01 0.128D+00 0.964D-01 0.786D+00 - Coeff: -0.111D-01 0.128D+00 0.964D-01 0.786D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.99D-06 MaxDP=1.11D-04 DE=-9.91D-05 OVMax= 1.08D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.65D-06 CP: 1.00D+00 1.05D+00 5.68D-01 1.00D+00 - E= -917.243754152317 Delta-E= -0.000000315320 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.243754152317 IErMin= 5 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 4.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.413D-02 0.388D-01 0.276D-01 0.336D+00 0.602D+00 - Coeff: -0.413D-02 0.388D-01 0.276D-01 0.336D+00 0.602D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=8.99D-07 MaxDP=5.69D-05 DE=-3.15D-07 OVMax= 5.44D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.98D-07 CP: 1.00D+00 1.05D+00 5.69D-01 1.03D+00 9.09D-01 - E= -917.243754192787 Delta-E= -0.000000040470 Rises=F Damp=F - DIIS: error= 4.70D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.243754192787 IErMin= 6 ErrMin= 4.70D-06 - ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 7.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.220D-03-0.660D-02-0.654D-02 0.121D-01 0.350D+00 0.651D+00 - Coeff: 0.220D-03-0.660D-02-0.654D-02 0.121D-01 0.350D+00 0.651D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=3.43D-07 MaxDP=1.75D-05 DE=-4.05D-08 OVMax= 1.80D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.30D-07 CP: 1.00D+00 1.05D+00 5.70D-01 1.04D+00 9.60D-01 - CP: 6.82D-01 - E= -917.243754206794 Delta-E= -0.000000014007 Rises=F Damp=F - DIIS: error= 3.62D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.243754206794 IErMin= 7 ErrMin= 3.62D-07 - ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.93D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.132D-03-0.302D-02-0.277D-02 0.430D-03 0.127D+00 0.253D+00 - Coeff-Com: 0.625D+00 - Coeff: 0.132D-03-0.302D-02-0.277D-02 0.430D-03 0.127D+00 0.253D+00 - Coeff: 0.625D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=4.34D-08 MaxDP=2.08D-06 DE=-1.40D-08 OVMax= 2.04D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.86D-08 CP: 1.00D+00 1.05D+00 5.70D-01 1.04D+00 9.63D-01 - CP: 6.91D-01 8.75D-01 - E= -917.243754206880 Delta-E= -0.000000000086 Rises=F Damp=F - DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.243754206880 IErMin= 8 ErrMin= 2.44D-07 - ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 1.56D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.450D-04-0.848D-03-0.677D-03-0.153D-02 0.249D-01 0.565D-01 - Coeff-Com: 0.369D+00 0.553D+00 - Coeff: 0.450D-04-0.848D-03-0.677D-03-0.153D-02 0.249D-01 0.565D-01 - Coeff: 0.369D+00 0.553D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=1.70D-08 MaxDP=8.74D-07 DE=-8.62D-11 OVMax= 9.95D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.09D-08 CP: 1.00D+00 1.05D+00 5.70D-01 1.04D+00 9.64D-01 - CP: 6.94D-01 9.12D-01 7.07D-01 - E= -917.243754206919 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 2.44D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -917.243754206919 IErMin= 9 ErrMin= 2.44D-08 - ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 4.84D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.317D-05-0.167D-04 0.204D-04-0.485D-03-0.267D-02-0.318D-02 - Coeff-Com: 0.470D-01 0.138D+00 0.821D+00 - Coeff: 0.317D-05-0.167D-04 0.204D-04-0.485D-03-0.267D-02-0.318D-02 - Coeff: 0.470D-01 0.138D+00 0.821D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.84D-09 MaxDP=7.48D-08 DE=-3.85D-11 OVMax= 1.18D-07 - - Error on total polarization charges = 0.01813 - SCF Done: E(RB3LYP) = -917.243754207 A.U. after 9 cycles - NFock= 9 Conv=0.28D-08 -V/T= 2.0094 - KE= 9.087284584871D+02 PE=-3.816253759066D+03 EE= 1.164193708996D+03 - Leave Link 502 at Mon Mar 18 18:27:10 2024, MaxMem= 13421772800 cpu: 367.0 elap: 14.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 283 - Leave Link 701 at Mon Mar 18 18:27:12 2024, MaxMem= 13421772800 cpu: 38.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:27:12 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:27:14 2024, MaxMem= 13421772800 cpu: 56.8 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.83191027D+00 4.33872332D+00-2.27314293D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.004308189 0.002189763 0.002843106 - 2 1 0.003528569 -0.001389415 -0.001610299 - 3 1 0.000794223 -0.001772994 -0.002161989 - 4 8 0.015286763 0.001011862 0.006181471 - 5 1 -0.005088723 -0.000858269 -0.000907360 - 6 1 -0.012863428 0.002105894 -0.006227921 - 7 8 -0.003246026 -0.011634191 -0.001254815 - 8 1 0.000969063 0.000507926 0.002936842 - 9 1 0.001035729 0.008960257 -0.001261146 - 10 8 0.000025179 0.000055610 -0.000827145 - 11 1 0.000356319 0.000396864 0.000552010 - 12 1 -0.000375908 -0.000301245 0.000052562 - 13 8 -0.002590827 0.002683749 -0.002612893 - 14 1 0.007725959 -0.003759325 0.003292153 - 15 1 -0.001288262 -0.000292398 0.000968950 - 16 8 0.001125809 -0.000628064 0.001396904 - 17 1 0.000463006 0.000508677 -0.001525649 - 18 1 -0.000324291 0.001704763 0.000163839 - 19 8 -0.001998836 0.000255433 0.002076000 - 20 1 0.000189087 -0.000375321 -0.000421731 - 21 1 0.000327251 0.000398053 -0.000582806 - 22 8 0.003267777 -0.002847426 -0.000270847 - 23 1 -0.000316874 -0.000011255 -0.000298193 - 24 1 -0.003309416 -0.000014914 -0.000754699 - 25 8 -0.001664216 -0.002035070 0.002943900 - 26 1 0.002438424 0.001346951 -0.004229503 - 27 1 -0.000498917 0.001847588 0.001012732 - 28 8 -0.001472346 0.002393783 0.009306667 - 29 1 0.003037288 0.002414618 -0.008258272 - 30 1 -0.001878756 -0.002212864 0.000421241 - 31 8 -0.001798874 -0.000341414 0.001214318 - 32 1 0.001419163 -0.000906823 -0.002461228 - 33 1 0.001268463 0.000576554 0.000349886 - 34 8 0.002052764 -0.000471457 -0.000282179 - 35 1 -0.000030490 0.000255800 -0.000432036 - 36 1 -0.002256456 0.000238297 0.000668131 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015286763 RMS 0.003365882 - Leave Link 716 at Mon Mar 18 18:27:14 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.014763762 RMS 0.002203470 - Search for a local minimum. - Step number 62 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .22035D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 55 56 57 58 62 - 54 - ITU= 0 0 0 0 0 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 1 - ITU= 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 - ITU= 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 0 - ITU= 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.41305. - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 1 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 2 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 3 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 4 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 5 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 6 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 7 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 8 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry= 9 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00620231 RMS(Int)= 0.15131499 - Iteration 2 RMS(Cart)= 0.01336620 RMS(Int)= 0.14859524 - Iteration 3 RMS(Cart)= 0.00072694 RMS(Int)= 0.14709724 - Iteration 4 RMS(Cart)= 0.00045043 RMS(Int)= 0.14575380 - Iteration 5 RMS(Cart)= 0.00036340 RMS(Int)= 0.14468927 - Iteration 6 RMS(Cart)= 0.00027667 RMS(Int)= 0.14398853 - Iteration 7 RMS(Cart)= 0.00135564 RMS(Int)= 0.14376169 - New curvilinear step failed: FormB failed. - ITry=10 IFail=2 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.84175 0.00364 0.00454 0.00000 -0.00528 1.83648 - R2 1.83330 0.00298 0.00122 0.00000 0.00936 1.84265 - R3 3.90550 0.00157 0.00312 0.00000 0.00667 3.91218 - R4 3.67762 -0.00008 -0.00322 0.00000 -0.01002 3.66759 - R5 4.48689 -0.00087 -0.00008 0.00000 0.00000 4.48689 - R6 5.12335 0.00248 0.01010 0.00000 0.00965 5.13300 - R7 1.87486 -0.00730 -0.00412 0.00000 -0.00232 1.87254 - R8 1.85835 -0.00304 -0.00004 0.00000 -0.00000 1.85835 - R9 3.37095 -0.00269 -0.00404 0.00000 -0.00094 3.37001 - R10 4.19332 -0.00096 0.00097 0.00000 -0.00010 4.19322 - R11 3.89377 0.00052 -0.00859 0.00000 -0.00977 3.88399 - R12 5.23122 -0.00066 -0.01194 0.00000 -0.00850 5.22272 - R13 1.82780 0.00308 0.00269 0.00000 0.00092 1.82871 - R14 1.88350 -0.01026 -0.00789 0.00000 -0.00496 1.87854 - R15 7.61735 0.00082 -0.00296 0.00000 -0.00123 7.61612 - R16 6.28886 0.00038 -0.00690 0.00000 -0.00742 6.28144 - R17 1.83445 0.00075 0.00076 0.00000 0.00082 1.83527 - R18 1.83533 0.00044 0.00062 0.00000 0.00029 1.83562 - R19 3.89405 -0.00026 0.00236 0.00000 0.00359 3.89763 - R20 3.73688 -0.00028 0.00149 0.00000 -0.00041 3.73647 - R21 4.83659 0.00005 0.00269 0.00000 0.00258 4.83918 - R22 1.84064 0.00472 0.00437 0.00000 0.00440 1.84504 - R23 1.82972 0.00160 0.00168 0.00000 0.00202 1.83174 - R24 4.59015 0.00088 -0.00312 0.00000 0.00154 4.59168 - R25 1.85292 -0.00175 -0.00116 0.00000 -0.00050 1.85242 - R26 1.86861 -0.00107 -0.00153 0.00000 -0.01141 1.85719 - R27 4.05747 -0.00008 0.00303 0.00000 0.00281 4.06028 - R28 1.83549 0.00050 0.00071 0.00000 0.00018 1.83567 - R29 1.83475 0.00065 0.00126 0.00000 -0.00120 1.83355 - R30 3.55278 -0.00075 0.00433 0.00000 0.00712 3.55989 - R31 4.78324 -0.00020 0.00408 0.00000 0.00774 4.79097 - R32 1.87172 -0.00147 -0.00016 0.00000 -0.00179 1.86994 - R33 1.82698 0.00339 0.00322 0.00000 0.00285 1.82983 - R34 1.84795 0.00496 0.00484 0.00000 0.00411 1.85206 - R35 1.82769 0.00211 0.00204 0.00000 0.00254 1.83023 - R36 6.84180 0.00026 -0.00395 0.00000 -0.00578 6.83602 - R37 5.87751 0.00084 -0.00349 0.00000 -0.00234 5.87517 - R38 1.82761 0.00934 0.00905 0.00000 0.01220 1.83981 - R39 1.85104 0.00238 0.00208 0.00000 0.00211 1.85315 - R40 1.85160 0.00072 0.00008 0.00000 0.00424 1.85584 - R41 1.83049 0.00143 0.00115 0.00000 0.00064 1.83114 - R42 1.85152 -0.00040 0.00014 0.00000 -0.00017 1.85135 - R43 1.83766 -0.00236 -0.00179 0.00000 -0.00159 1.83607 - A1 1.86200 -0.00852 -0.01158 0.00000 0.00603 1.86804 - A2 2.08558 -0.00336 0.00139 0.00000 -0.01021 2.07536 - A3 1.78056 0.01476 0.01252 0.00000 -0.00044 1.78012 - A4 3.09356 -0.00163 -0.00207 0.00000 -0.00572 3.08784 - A5 2.79169 0.00025 -0.00026 0.00000 -0.00601 2.78569 - A6 2.34215 0.00182 0.00026 0.00000 0.01369 2.35584 - A7 1.37918 0.00057 0.00160 0.00000 -0.00079 1.37839 - A8 3.14159 0.00116 -0.00000 0.00000 0.00000 3.14159 - A9 1.76241 -0.00156 -0.00160 0.00000 0.00079 1.76320 - A10 1.74512 -0.00174 -0.00421 0.00000 -0.00349 1.74164 - A11 2.24082 -0.00553 -0.00836 0.00000 -0.00149 2.23933 - A12 3.12344 -0.00004 0.00091 0.00000 -0.00885 3.11458 - A13 2.38542 -0.00076 -0.00122 0.00000 -0.00397 2.38145 - A14 0.75659 0.00075 0.00124 0.00000 0.00239 0.75898 - A15 1.84500 0.00032 -0.00002 0.00000 -0.00169 1.84331 - A16 1.46696 0.00014 -0.00280 0.00000 -0.00466 1.46230 - A17 2.96189 -0.00048 0.00310 0.00000 0.00683 2.96872 - A18 1.54075 -0.00062 0.00241 0.00000 0.00462 1.54537 - A19 1.02141 -0.00255 -0.00837 0.00000 -0.00395 1.01746 - A20 1.83640 0.00013 -0.00006 0.00000 -0.00107 1.83534 - A21 2.07465 -0.00002 0.00020 0.00000 0.00103 2.07569 - A22 2.06058 0.00015 -0.00133 0.00000 -0.00136 2.05923 - A23 2.06175 -0.00007 0.00068 0.00000 0.00152 2.06327 - A24 1.38765 -0.00025 -0.00017 0.00000 -0.00219 1.38547 - A25 1.84468 0.00058 -0.00002 0.00000 -0.00026 1.84442 - A26 1.22168 0.00098 0.00359 0.00000 0.00129 1.22297 - A27 1.85928 -0.00123 -0.00116 0.00000 -0.00222 1.85706 - A28 2.92336 -0.00070 0.00407 0.00000 -0.01380 2.90956 - A29 1.98157 -0.00005 -0.00169 0.00000 -0.00560 1.97598 - A30 2.48988 -0.00043 0.00121 0.00000 0.00780 2.49768 - A31 1.77258 0.00047 0.00104 0.00000 -0.00153 1.77104 - A32 2.51997 0.00033 -0.00013 0.00000 0.00115 2.52112 - A33 0.82356 0.00074 -0.00060 0.00000 -0.00118 0.82239 - A34 2.29308 -0.00031 0.00073 0.00000 0.00284 2.29591 - A35 2.21096 -0.00044 -0.00042 0.00000 0.00298 2.21394 - A36 1.31235 0.00240 0.00377 0.00000 -0.00200 1.31035 - A37 1.93426 0.00140 0.00222 0.00000 -0.00188 1.93238 - A38 1.93958 0.00076 0.00247 0.00000 0.00231 1.94190 - A39 1.59614 -0.00176 -0.00399 0.00000 -0.00281 1.59332 - A40 0.81431 -0.00032 0.00102 0.00000 0.00164 0.81596 - A41 1.60978 -0.00084 -0.00443 0.00000 -0.00100 1.60878 - A42 2.54556 0.00083 0.00531 0.00000 -0.00062 2.54494 - A43 1.84583 -0.00065 -0.00285 0.00000 -0.00037 1.84546 - A44 2.00685 0.00050 0.00368 0.00000 0.00060 2.00746 - A45 2.31039 0.00063 -0.00124 0.00000 -0.00212 2.30827 - A46 1.84530 -0.00005 -0.00146 0.00000 -0.00165 1.84365 - A47 2.06826 0.00126 -0.00140 0.00000 -0.00479 2.06347 - A48 1.83588 -0.00009 -0.00025 0.00000 -0.00026 1.83562 - A49 2.09548 0.00133 -0.00059 0.00000 0.00023 2.09571 - A50 1.86231 -0.00058 -0.00245 0.00000 -0.00257 1.85974 - A51 2.34280 -0.00131 0.00165 0.00000 0.00085 2.34365 - A52 2.54835 0.00045 0.00442 0.00000 0.00449 2.55284 - A53 2.65364 0.00313 0.00063 0.00000 0.00309 2.65673 - A54 1.82686 -0.00036 -0.00338 0.00000 -0.00381 1.82305 - A55 1.65859 -0.00288 0.00116 0.00000 0.00711 1.66570 - A56 2.62262 0.00748 0.00364 0.00000 0.00122 2.62384 - A57 1.83936 0.00033 0.00090 0.00000 0.00026 1.83962 - A58 3.11745 -0.00025 0.00059 0.00000 0.00079 3.11824 - A59 2.80910 -0.00014 -0.00014 0.00000 0.00111 2.81021 - A60 1.85882 -0.00023 0.00001 0.00000 0.00048 1.85930 - A61 1.53295 -0.00011 -0.00030 0.00000 -0.00040 1.53254 - A62 2.55291 0.00009 0.00117 0.00000 0.00084 2.55374 - A63 1.68368 -0.00016 -0.00019 0.00000 -0.00061 1.68307 - A64 2.54318 -0.00005 0.00113 0.00000 0.00094 2.54412 - A65 1.03483 0.00020 0.00146 0.00000 0.00116 1.03600 - A66 3.50754 -0.00330 -0.00582 0.00000 -0.00270 3.50484 - A67 3.18874 -0.00078 0.00468 0.00000 0.00935 3.19809 - A68 1.94557 0.00081 0.00040 0.00000 0.01279 1.95836 - A69 3.08896 0.00094 -0.00456 0.00000 -0.01024 3.07872 - D1 -3.02639 -0.00205 -0.00517 0.00000 -0.00163 -3.02802 - D2 -1.02293 0.00855 0.00296 0.00000 -0.00368 -1.02662 - D3 0.95813 -0.00135 0.00203 0.00000 -0.03126 0.92687 - D4 2.07948 0.00076 -0.00330 0.00000 0.00065 2.08013 - D5 -1.24287 -0.00115 -0.00040 0.00000 -0.02218 -1.26505 - D6 -0.12153 0.00096 -0.00573 0.00000 0.00973 -0.11180 - D7 0.86818 0.00199 0.01575 0.00000 0.01439 0.88257 - D8 -2.17246 0.00028 0.00575 0.00000 0.00309 -2.16937 - D9 2.91436 0.00044 0.01120 0.00000 0.01628 2.93064 - D10 -0.12629 -0.00128 0.00121 0.00000 0.00499 -0.12130 - D11 2.49939 0.00204 0.00559 0.00000 0.00273 2.50212 - D12 1.96409 0.00131 0.00208 0.00000 0.00034 1.96444 - D13 -2.27199 0.00186 0.00150 0.00000 0.00015 -2.27184 - D14 -0.08658 0.00123 -0.00067 0.00000 0.00134 -0.08524 - D15 -0.45768 0.00196 -0.00510 0.00000 0.03522 -0.42246 - D16 -3.06113 0.00120 1.29459 0.00000 0.46288 -2.59825 - D17 0.43549 0.00167 -0.00520 0.00000 0.00671 0.44220 - D18 3.06224 -0.00136 -0.00473 0.00000 -0.00037 3.06187 - D19 -0.07935 -0.00076 -0.00473 0.00000 -0.00037 -0.07972 - D20 1.21442 0.00090 1.29588 0.00000 -0.36138 0.85304 - D21 2.79812 0.00030 -1.29639 0.00000 -0.43175 2.36637 - D22 -1.38903 0.00002 0.00033 0.00000 0.06629 -1.32275 - D23 0.19466 -0.00057 0.00330 0.00000 -0.00409 0.19058 - D24 2.94858 -0.00079 -0.00008 0.00000 0.05350 3.00208 - D25 -1.75091 -0.00138 0.00290 0.00000 -0.01688 -1.76779 - D26 -1.50487 -0.00044 -0.00201 0.00000 -0.00364 -1.50851 - D27 1.02930 0.00024 -0.00488 0.00000 -0.00590 1.02340 - D28 3.06098 -0.00183 0.00122 0.00000 -0.00711 3.05387 - D29 -1.55551 0.00016 -0.00143 0.00000 -0.04191 -1.59741 - D30 1.36524 -0.00045 0.00248 0.00000 -0.05661 1.30863 - D31 3.12474 0.00074 -0.00340 0.00000 0.01929 -3.13916 - D32 -0.23770 0.00014 0.00051 0.00000 0.00459 -0.23311 - D33 1.55280 -0.00006 -0.00404 0.00000 0.00727 1.56007 - D34 -1.96160 0.00005 -0.00139 0.00000 0.00893 -1.95267 - D35 -1.61524 -0.00009 -0.00269 0.00000 -0.00547 -1.62071 - D36 1.15355 0.00002 -0.00004 0.00000 -0.00381 1.14974 - D37 3.05611 0.00017 -0.00179 0.00000 -0.00307 3.05303 - D38 -0.14377 0.00002 -0.00044 0.00000 -0.00049 -0.14426 - D39 2.01153 0.00138 -0.00150 0.00000 -0.00476 2.00677 - D40 -0.79995 0.00136 -0.00378 0.00000 -0.00728 -0.80723 - D41 -1.68609 0.00080 0.00413 0.00000 0.00341 -1.68268 - D42 0.74056 -0.00007 0.00059 0.00000 0.00064 0.74120 - D43 2.65498 -0.00007 0.00065 0.00000 0.00062 2.65560 - D44 -0.46545 0.00066 -0.00184 0.00000 -0.00494 -0.47038 - D45 1.13638 0.00086 0.00623 0.00000 0.00552 1.14190 - D46 -2.72015 -0.00001 0.00269 0.00000 0.00275 -2.71740 - D47 -0.80573 -0.00001 0.00275 0.00000 0.00273 -0.80300 - D48 2.35703 0.00072 0.00025 0.00000 -0.00283 2.35421 - D49 0.92821 0.00037 0.00111 0.00000 0.00095 0.92916 - D50 2.02253 0.00009 -0.00066 0.00000 -0.00005 2.02248 - D51 -2.00232 0.00019 0.00025 0.00000 0.00116 -2.00116 - D52 -0.00857 0.00006 0.00095 0.00000 0.00258 -0.00599 - D53 -2.05461 0.00008 -0.00015 0.00000 -0.00075 -2.05537 - D54 -2.26924 0.00005 -0.00036 0.00000 -0.00041 -2.26964 - D55 -0.00842 -0.00006 -0.00010 0.00000 -0.00077 -0.00918 - D56 -0.22304 -0.00009 -0.00031 0.00000 -0.00042 -0.22346 - D57 -1.99321 -0.00007 0.00325 0.00000 0.00805 -1.98516 - D58 2.96470 0.00022 -0.00228 0.00000 -0.00715 2.95755 - D59 0.66473 -0.00000 -0.00133 0.00000 -0.00854 0.65619 - D60 2.50785 0.00004 -0.00288 0.00000 -0.00684 2.50101 - D61 1.92050 -0.00026 0.00593 0.00000 0.00239 1.92288 - D62 -2.51957 -0.00022 0.00437 0.00000 0.00409 -2.51548 - D63 2.94582 -0.00002 0.00071 0.00000 0.00133 2.94715 - D64 0.03168 0.00007 -0.00117 0.00000 -0.00208 0.02960 - D65 -0.81203 -0.00006 -0.00033 0.00000 0.00098 -0.81106 - D66 -2.83140 -0.00020 -0.00142 0.00000 -0.00060 -2.83201 - D67 1.98175 -0.00000 0.00179 0.00000 0.00175 1.98350 - D68 -0.03763 -0.00014 0.00070 0.00000 0.00018 -0.03745 - D69 -1.04303 -0.00047 0.00051 0.00000 -0.00017 -1.04320 - D70 -0.72954 -0.00036 0.00023 0.00000 -0.00066 -0.73020 - D71 1.96058 -0.00045 0.00074 0.00000 0.00032 1.96090 - D72 0.03489 0.00017 -0.00031 0.00000 0.00106 0.03595 - D73 0.34838 0.00028 -0.00059 0.00000 0.00056 0.34894 - D74 3.03850 0.00019 -0.00008 0.00000 0.00155 3.04004 - D75 0.47799 0.00142 0.00500 0.00000 0.00181 0.47980 - D76 -0.26718 -0.00058 -0.00049 0.00000 0.00001 -0.26717 - D77 -1.62575 0.00013 0.00255 0.00000 0.00028 -1.62547 - D78 2.25744 0.00031 0.00322 0.00000 -0.00233 2.25510 - D79 -0.45558 0.00071 -0.00216 0.00000 -0.00482 -0.46041 - D80 -1.59506 -0.00046 0.00072 0.00000 0.00310 -1.59196 - D81 -2.44243 -0.00007 -0.00342 0.00000 -0.00138 -2.44381 - D82 1.67580 0.00011 0.00157 0.00000 0.00369 1.67949 - D83 0.28502 0.00039 -0.00647 0.00000 -0.00602 0.27901 - D84 -3.02424 -0.00024 0.00143 0.00000 0.00171 -3.02253 - D85 -0.24768 0.00108 -0.00484 0.00000 -0.00426 -0.25194 - D86 2.52941 -0.00013 0.00299 0.00000 0.00307 2.53248 - D87 0.17533 -0.00069 0.00749 0.00000 0.00747 0.18281 - D88 -3.08656 0.00011 -0.00383 0.00000 -0.00412 -3.09067 - D89 -1.58510 -0.00018 -0.00432 0.00000 -0.00547 -1.59058 - D90 2.43463 -0.00015 0.00043 0.00000 -0.00022 2.43441 - D91 3.06263 0.00002 0.00117 0.00000 -0.00033 3.06230 - D92 2.18449 -0.00015 0.00041 0.00000 0.00037 2.18486 - Item Value Threshold Converged? - Maximum Force 0.014764 0.000450 NO - RMS Force 0.002203 0.000300 NO - Maximum Displacement 0.086199 0.001800 NO - RMS Displacement 0.018710 0.001200 NO - Predicted change in Energy=-5.242765D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:27:14 2024, MaxMem= 13421772800 cpu: 3.9 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.530616 3.651098 -1.046081 - 2 1 0 -0.604338 3.759611 -1.319347 - 3 1 0 -1.768219 2.719012 -1.205956 - 4 8 0 -1.653827 0.348618 -1.130222 - 5 1 0 -0.705375 0.589182 -0.973833 - 6 1 0 -1.606449 -0.633137 -1.098855 - 7 8 0 1.126910 0.216837 -0.661429 - 8 1 0 1.436122 0.572466 0.183784 - 9 1 0 0.996592 -0.757014 -0.510334 - 10 8 0 0.883121 -4.111206 2.002348 - 11 1 0 1.434353 -3.786741 2.733145 - 12 1 0 0.231023 -4.699211 2.417764 - 13 8 0 -2.352295 -2.405299 -1.434657 - 14 1 0 -1.484986 -2.684812 -1.084069 - 15 1 0 -3.006205 -2.703750 -0.784352 - 16 8 0 0.270209 -2.525534 -0.367227 - 17 1 0 0.221844 -2.771430 0.580455 - 18 1 0 0.854896 -3.231003 -0.722642 - 19 8 0 1.242544 4.073252 -1.826683 - 20 1 0 1.842237 3.518498 -1.301111 - 21 1 0 1.399853 3.827444 -2.752025 - 22 8 0 -3.062676 0.864811 1.199489 - 23 1 0 -2.596349 0.654204 0.352526 - 24 1 0 -4.008086 0.811588 0.997053 - 25 8 0 -0.582916 6.619685 1.290782 - 26 1 0 -0.001737 6.728724 0.509199 - 27 1 0 -0.593788 7.487047 1.721581 - 28 8 0 -2.414324 3.537438 1.772190 - 29 1 0 -2.018116 3.882583 0.952578 - 30 1 0 -2.584612 2.590623 1.581896 - 31 8 0 1.053304 6.808479 -0.993020 - 32 1 0 1.132999 5.871483 -1.276116 - 33 1 0 1.958121 7.097098 -0.800778 - 34 8 0 1.856371 -4.783017 -0.585056 - 35 1 0 1.794004 -4.809456 0.392292 - 36 1 0 2.802948 -4.810192 -0.802487 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.971823 0.000000 - 3 H 0.975090 1.565351 0.000000 - 4 O 3.305849 3.573803 2.374360 0.000000 - 5 H 3.171998 3.190801 2.391588 0.990903 0.000000 - 6 H 4.285231 4.510995 3.357758 0.983398 1.523689 - 7 O 4.359421 3.997665 3.865121 2.823053 1.895654 - 8 H 4.448829 4.071950 4.099614 3.365190 2.434413 - 9 H 5.109330 4.859771 4.495645 2.937925 2.218956 - 10 O 8.681728 8.671560 7.998418 6.011584 5.785726 - 11 H 8.854098 8.804907 8.252140 6.446989 6.121179 - 12 H 9.210280 9.285230 8.494607 6.451469 6.351919 - 13 O 6.124222 6.408960 5.162558 2.857376 3.448423 - 14 H 6.336188 6.508570 5.412614 3.038476 3.367340 - 15 H 6.529162 6.915940 5.578235 3.356413 4.021582 - 16 O 6.469513 6.416729 5.688930 3.541868 3.319818 - 17 H 6.853145 6.851738 6.107091 4.022345 3.816970 - 18 H 7.290995 7.166178 6.520507 4.390160 4.134170 - 19 O 2.911695 1.940807 3.359161 4.769373 4.081726 - 20 H 3.385079 2.458495 3.699138 4.722267 3.895938 - 21 H 3.395436 2.464538 3.695352 4.904837 4.252093 - 22 O 3.892710 4.557173 3.301492 2.771077 3.218100 - 23 H 3.474660 4.050533 2.716266 1.783331 2.310678 - 24 H 4.286616 5.063798 3.675394 3.206583 3.852499 - 25 O 3.895070 3.872112 4.780575 6.806937 6.442860 - 26 H 3.772022 3.538692 4.705317 6.791381 6.355192 - 27 H 4.822043 4.810523 5.716985 7.759744 7.406636 - 28 O 2.955758 3.589291 3.155412 4.378461 4.376455 - 29 H 2.070236 2.678718 2.464876 4.118212 4.034952 - 30 H 3.023537 3.702057 2.907766 3.639853 3.750873 - 31 O 4.080258 3.485665 4.972934 7.005511 6.463202 - 32 H 3.475323 2.734998 4.284864 6.187869 5.601223 - 33 H 4.909824 4.239567 5.763455 7.661376 7.033998 - 34 O 9.100469 8.920245 8.354856 6.241184 5.964413 - 35 H 9.203423 9.061494 8.480664 6.388374 6.103973 - 36 H 9.509603 9.236789 8.817441 6.825217 6.441346 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.895694 0.000000 - 8 H 3.515093 0.967714 0.000000 - 9 H 2.671614 0.994081 1.562851 0.000000 - 10 O 5.283218 5.087936 5.054677 4.192500 0.000000 - 11 H 5.820303 5.257975 5.049944 4.459938 0.971184 - 12 H 5.681186 5.869546 5.850940 4.969988 0.971367 - 13 O 1.951822 4.424742 5.083162 3.845291 5.019068 - 14 H 2.055321 3.926855 4.555236 3.194339 4.143489 - 15 H 2.519061 5.062369 5.604029 4.459512 4.987333 - 16 O 2.763747 2.888095 3.355677 1.917231 2.916317 - 17 H 3.276436 3.360232 3.579589 2.418249 2.062539 - 18 H 3.598426 3.459095 3.952949 2.487122 2.863761 - 19 O 5.549467 4.030276 4.041652 5.012458 9.043009 - 20 H 5.400964 3.438292 3.323996 4.429497 8.369296 - 21 H 5.627397 4.181097 4.383512 5.119086 9.267860 - 22 O 3.105935 4.629850 4.621288 4.693768 6.401143 - 23 H 2.177993 3.883561 4.036827 3.955412 6.126806 - 24 H 3.499703 5.428855 5.509808 5.457062 7.012020 - 25 O 7.704636 6.908770 6.470767 7.755936 10.853921 - 26 H 7.704410 6.711847 6.330312 7.620524 10.978003 - 27 H 8.655503 7.841906 7.368636 8.687652 11.695279 - 28 O 5.127305 5.430398 5.112732 5.940250 8.332339 - 29 H 4.976904 5.092534 4.845584 5.723149 8.568539 - 30 H 4.305329 4.943962 4.711048 5.330020 7.557544 - 31 O 7.903362 6.600388 6.357616 7.581087 11.324342 - 32 H 7.060176 5.687961 5.504796 6.673979 10.510226 - 33 H 8.517719 6.931690 6.619115 7.918079 11.603414 - 34 O 5.429238 5.053364 5.426686 4.117464 2.844856 - 35 H 5.588224 5.178703 5.397837 4.227634 1.977256 - 36 H 6.080988 5.300945 5.640385 4.447081 3.470075 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.542748 0.000000 - 13 O 5.798075 5.174623 0.000000 - 14 H 4.930306 4.389229 0.976353 0.000000 - 15 H 5.767514 4.971425 0.969313 1.550580 0.000000 - 16 O 3.543753 3.533070 2.833971 1.902614 3.307665 - 17 H 2.671163 2.663105 3.289517 2.385668 3.505365 - 18 H 3.547828 3.522358 3.387452 2.429815 3.897423 - 19 O 9.088912 9.797684 7.419446 7.325457 8.066355 - 20 H 8.355125 9.162793 7.259704 7.042625 7.905112 - 21 H 9.384247 10.039757 7.393318 7.315316 8.120442 - 22 O 6.649234 6.579588 4.258754 4.505948 4.083313 - 23 H 6.452589 6.396741 3.551639 3.801047 3.568799 - 24 H 7.333403 7.096293 4.359267 4.787683 4.066296 - 25 O 10.697827 11.403946 9.592135 9.645067 9.854184 - 26 H 10.843584 11.588550 9.629853 9.661946 9.983570 - 27 H 11.499345 12.233964 10.531510 10.589269 10.768092 - 28 O 8.329427 8.675080 6.753061 6.909289 6.770425 - 29 H 8.597006 8.991807 6.734094 6.896582 6.882807 - 30 H 7.625499 7.859272 5.840616 6.012218 5.814401 - 31 O 11.237802 12.030650 9.832947 9.827196 10.344354 - 32 H 10.461658 11.233783 8.982067 8.949911 9.534646 - 33 H 11.455170 12.348878 10.453566 10.374054 10.986420 - 34 O 3.490147 3.415510 4.907978 3.976952 5.292232 - 35 H 2.579707 2.560782 5.129280 4.176785 5.372197 - 36 H 3.926984 4.122759 5.723608 4.794049 6.179296 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.980258 0.000000 - 18 H 0.982784 1.519877 0.000000 - 19 O 6.827842 7.327060 7.397386 0.000000 - 20 H 6.314565 6.762333 6.845819 0.971396 0.000000 - 21 H 6.879221 7.485871 7.364581 0.970271 1.548000 - 22 O 5.005713 4.938979 5.984785 6.163338 6.111729 - 23 H 4.341190 4.441748 5.306780 5.583542 5.535318 - 24 H 5.594770 5.559125 6.553509 6.795664 6.843625 - 25 O 9.333373 9.452261 10.156636 4.419866 4.713453 - 26 H 9.299644 9.503052 10.072111 3.749148 4.121046 - 27 H 10.264570 10.353925 11.088260 5.255120 5.551601 - 28 O 6.967313 6.940563 7.919835 5.158649 5.250128 - 29 H 6.931255 7.030774 7.852622 4.288653 4.484863 - 30 H 6.174476 6.134386 7.143700 5.335140 5.363737 - 31 O 9.387687 9.743809 10.045082 2.865707 3.397251 - 32 H 8.490017 8.886901 9.123538 1.883815 2.457679 - 33 H 9.779165 10.114856 10.387151 3.272335 3.615265 - 34 O 2.767596 2.841933 1.852196 8.963923 8.332351 - 35 H 2.848705 2.580823 2.148608 9.172266 8.498515 - 36 H 3.438587 3.568078 2.509008 9.077412 8.398730 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.656262 0.000000 - 23 H 5.973049 0.989527 0.000000 - 24 H 7.238562 0.968305 1.559868 0.000000 - 25 O 5.298327 6.267066 6.365627 6.749227 0.000000 - 26 H 4.584481 6.650664 6.607296 7.162496 0.980067 - 27 H 6.113955 7.086748 7.250677 7.532870 0.968516 - 28 O 5.924573 2.809142 3.218947 3.251335 3.617465 - 29 H 5.040797 3.202971 3.334194 3.659641 3.109004 - 30 H 6.015692 1.831177 2.293733 2.352295 4.508311 - 31 O 3.478616 7.554838 7.280492 8.095725 2.815779 - 32 H 2.535274 6.985634 6.616685 7.563108 3.176970 - 33 H 3.848333 8.249295 7.973970 8.850732 3.325570 - 34 O 8.890680 7.699324 7.090074 8.257998 11.810610 - 35 H 9.199898 7.512404 7.009163 8.100995 11.708216 - 36 H 8.965385 8.403518 7.768274 9.012932 12.103221 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.547724 0.000000 - 28 O 4.195239 4.349290 0.000000 - 29 H 3.516090 3.951232 0.973586 0.000000 - 30 H 4.994577 5.287519 0.980646 1.544707 0.000000 - 31 O 1.837426 3.246910 5.510947 4.666887 6.136361 - 32 H 2.282507 3.818119 5.227183 4.341926 5.723016 - 33 H 2.385955 3.609237 6.197549 5.405351 6.828021 - 34 O 11.711966 12.723142 9.644968 9.616059 8.876293 - 35 H 11.677670 12.596530 9.449063 9.507772 8.680358 - 36 H 11.947107 13.005031 10.175058 10.093922 9.459554 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.982067 0.000000 - 33 H 0.968995 1.552064 0.000000 - 34 O 11.626441 10.701365 11.882509 0.000000 - 35 H 11.723658 10.830650 11.967305 0.979693 0.000000 - 36 H 11.751216 10.821795 11.937223 0.971609 1.563799 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.51D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.765813 -0.573565 1.138331 - 2 1 0 2.813849 0.392968 1.049183 - 3 1 0 1.856876 -0.789803 1.417392 - 4 8 0 -0.516725 -0.849850 1.416268 - 5 1 0 -0.348120 -0.012874 0.913343 - 6 1 0 -1.499808 -0.874719 1.415803 - 7 8 0 -0.857360 1.551400 -0.028583 - 8 1 0 -0.543580 1.548666 -0.944008 - 9 1 0 -1.822510 1.318062 -0.075872 - 10 8 0 -5.214890 0.093761 -2.213605 - 11 1 0 -4.946954 0.355893 -3.109538 - 12 1 0 -5.763829 -0.698490 -2.334256 - 13 8 0 -3.206222 -1.547144 2.083339 - 14 1 0 -3.554739 -0.887200 1.453835 - 15 1 0 -3.471498 -2.410465 1.731383 - 16 8 0 -3.537303 0.487972 0.139097 - 17 1 0 -3.800063 0.080554 -0.712886 - 18 1 0 -4.274719 1.120081 0.289168 - 19 8 0 3.005802 2.312007 0.831986 - 20 1 0 2.398072 2.643183 0.150373 - 21 1 0 2.769953 2.783632 1.646462 - 22 8 0 0.047100 -2.983356 -0.259774 - 23 1 0 -0.177481 -2.251629 0.367365 - 24 1 0 0.066114 -3.789653 0.276079 - 25 8 0 5.606492 -0.379079 -1.519541 - 26 1 0 5.691000 0.453902 -1.010097 - 27 1 0 6.462646 -0.496796 -1.956767 - 28 8 0 2.653170 -2.435885 -1.154175 - 29 1 0 2.987190 -1.746844 -0.552907 - 30 1 0 1.725408 -2.579324 -0.870715 - 31 8 0 5.728401 1.989778 -0.002219 - 32 1 0 4.794613 2.113050 0.275810 - 33 1 0 5.947251 2.775884 -0.524802 - 34 8 0 -5.897036 1.908517 -0.131648 - 35 1 0 -5.940612 1.490016 -1.016383 - 36 1 0 -5.986996 2.865456 -0.273765 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5401576 0.1463617 0.1340854 - Leave Link 202 at Mon Mar 18 18:27:14 2024, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.9538852379 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3434 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.35D-11 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 198 - GePol: Fraction of low-weight points (<1% of avg) = 5.77% - GePol: Cavity surface area = 420.959 Ang**2 - GePol: Cavity volume = 369.673 Ang**3 - Leave Link 301 at Mon Mar 18 18:27:14 2024, MaxMem= 13421772800 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.68D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 271 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:27:15 2024, MaxMem= 13421772800 cpu: 10.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:27:15 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999987 -0.004215 -0.001096 0.002564 Ang= -0.58 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.000918 0.000471 0.000093 Ang= -0.12 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 5.87D-01 - Max alpha theta= 0.588 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:27:15 2024, MaxMem= 13421772800 cpu: 5.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35377068. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 301. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2917 504. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 309. - Iteration 1 A^-1*A deviation from orthogonality is 7.16D-15 for 2609 2539. - E= -917.243773053695 - DIIS: error= 5.68D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.243773053695 IErMin= 1 ErrMin= 5.68D-04 - ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.808 Goal= None Shift= 0.000 - RMSDP=9.76D-05 MaxDP=3.98D-03 OVMax= 3.95D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 9.76D-05 CP: 1.00D+00 - E= -917.244098411766 Delta-E= -0.000325358071 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244098411766 IErMin= 2 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 2.14D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 - Coeff-Com: 0.379D-01 0.962D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.379D-01 0.962D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.12D-05 MaxDP=8.94D-04 DE=-3.25D-04 OVMax= 1.05D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.06D-05 CP: 1.00D+00 1.05D+00 - E= -917.244092156953 Delta-E= 0.000006254813 Rises=F Damp=F - DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244098411766 IErMin= 2 ErrMin= 1.10D-04 - ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 1.25D-05 - IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 - Coeff-Com: -0.333D-01 0.602D+00 0.431D+00 - Coeff-En: 0.000D+00 0.606D+00 0.394D+00 - Coeff: -0.146D-01 0.604D+00 0.410D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=5.44D-04 DE= 6.25D-06 OVMax= 6.53D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.61D-06 CP: 1.00D+00 1.07D+00 5.57D-01 - E= -917.244109535169 Delta-E= -0.000017378217 Rises=F Damp=F - DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244109535169 IErMin= 4 ErrMin= 1.16D-05 - ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 1.25D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-01 0.140D+00 0.114D+00 0.760D+00 - Coeff: -0.136D-01 0.140D+00 0.114D+00 0.760D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.37D-06 MaxDP=3.85D-05 DE=-1.74D-05 OVMax= 4.53D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.26D-06 CP: 1.00D+00 1.07D+00 5.70D-01 1.00D+00 - E= -917.244109601746 Delta-E= -0.000000066576 Rises=F Damp=F - DIIS: error= 4.44D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244109601746 IErMin= 5 ErrMin= 4.44D-06 - ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 9.42D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.529D-02 0.460D-01 0.387D-01 0.363D+00 0.557D+00 - Coeff: -0.529D-02 0.460D-01 0.387D-01 0.363D+00 0.557D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=4.05D-07 MaxDP=1.72D-05 DE=-6.66D-08 OVMax= 2.07D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.52D-07 CP: 1.00D+00 1.07D+00 5.71D-01 1.03D+00 8.88D-01 - E= -917.244109613624 Delta-E= -0.000000011878 Rises=F Damp=F - DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244109613624 IErMin= 6 ErrMin= 1.87D-06 - ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.89D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.277D-03-0.658D-02-0.483D-02 0.181D-01 0.285D+00 0.708D+00 - Coeff: 0.277D-03-0.658D-02-0.483D-02 0.181D-01 0.285D+00 0.708D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=6.12D-06 DE=-1.19D-08 OVMax= 7.41D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.96D-08 CP: 1.00D+00 1.07D+00 5.73D-01 1.04D+00 9.29D-01 - CP: 7.36D-01 - E= -917.244109615591 Delta-E= -0.000000001967 Rises=F Damp=F - DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244109615591 IErMin= 7 ErrMin= 2.23D-07 - ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 2.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-03-0.317D-02-0.235D-02 0.190D-02 0.102D+00 0.271D+00 - Coeff-Com: 0.630D+00 - Coeff: 0.166D-03-0.317D-02-0.235D-02 0.190D-02 0.102D+00 0.271D+00 - Coeff: 0.630D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.85D-08 MaxDP=9.26D-07 DE=-1.97D-09 OVMax= 9.78D-07 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.61D-08 CP: 1.00D+00 1.07D+00 5.73D-01 1.04D+00 9.33D-01 - CP: 7.46D-01 8.88D-01 - E= -917.244109615607 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.244109615607 IErMin= 8 ErrMin= 1.52D-07 - ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-12 BMatP= 2.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D-04-0.102D-02-0.748D-03-0.129D-02 0.233D-01 0.680D-01 - Coeff-Com: 0.378D+00 0.534D+00 - Coeff: 0.605D-04-0.102D-02-0.748D-03-0.129D-02 0.233D-01 0.680D-01 - Coeff: 0.378D+00 0.534D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=7.48D-09 MaxDP=3.80D-07 DE=-1.64D-11 OVMax= 3.98D-07 - - Error on total polarization charges = 0.01810 - SCF Done: E(RB3LYP) = -917.244109616 A.U. after 8 cycles - NFock= 8 Conv=0.75D-08 -V/T= 2.0094 - KE= 9.087085199179D+02 PE=-3.815969595632D+03 EE= 1.164063080861D+03 - Leave Link 502 at Mon Mar 18 18:27:29 2024, MaxMem= 13421772800 cpu: 341.3 elap: 13.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 283 - Leave Link 701 at Mon Mar 18 18:27:30 2024, MaxMem= 13421772800 cpu: 38.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:27:30 2024, MaxMem= 13421772800 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:27:32 2024, MaxMem= 13421772800 cpu: 57.2 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.80558209D+00 4.30606559D+00-2.26044092D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.008586211 -0.002094563 0.003394362 - 2 1 0.005971340 -0.001642767 -0.002514830 - 3 1 0.002440875 0.002771602 -0.001507170 - 4 8 0.014030528 0.000746187 0.005935759 - 5 1 -0.004182823 -0.000742787 -0.000694977 - 6 1 -0.012662941 0.002226918 -0.006615544 - 7 8 -0.002428189 -0.009017294 -0.000665514 - 8 1 0.000901448 0.000552627 0.002425383 - 9 1 0.000572066 0.006738291 -0.001358809 - 10 8 0.000176893 0.000138899 -0.000400476 - 11 1 0.000157709 0.000317690 0.000208362 - 12 1 -0.000330961 -0.000248953 -0.000093825 - 13 8 -0.001244677 0.001737550 -0.000966266 - 14 1 0.005821143 -0.003266589 0.002410019 - 15 1 -0.000631821 -0.000058349 0.000275794 - 16 8 -0.001914749 0.002538202 0.003497060 - 17 1 0.000235103 0.000623118 -0.001160604 - 18 1 0.002620474 -0.001872835 -0.002126263 - 19 8 -0.001882924 0.000484300 0.002740770 - 20 1 0.000146738 -0.000270763 -0.000439093 - 21 1 0.000391817 0.000278531 -0.001202716 - 22 8 0.001958836 -0.001920451 0.000216172 - 23 1 0.000266500 0.000274088 -0.000615136 - 24 1 -0.001787055 0.000567559 -0.000202388 - 25 8 -0.001058248 -0.000539076 0.002525157 - 26 1 0.001432790 0.000882659 -0.002944272 - 27 1 -0.000525993 0.000673026 0.000480768 - 28 8 0.001080292 0.001612044 0.003899403 - 29 1 0.000491214 0.000141504 -0.003374798 - 30 1 -0.002537403 -0.000827074 0.000240627 - 31 8 -0.001121324 -0.002031364 0.000273887 - 32 1 0.001285024 0.000920015 -0.001808745 - 33 1 0.001078229 0.000410373 0.000175426 - 34 8 0.001326218 -0.000482458 -0.000127967 - 35 1 0.000007801 0.000208875 -0.000389829 - 36 1 -0.001497717 0.000171264 0.000510274 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014030528 RMS 0.002964169 - Leave Link 716 at Mon Mar 18 18:27:33 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007807256 RMS 0.001529453 - Search for a local minimum. - Step number 63 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15295D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 49 52 53 55 56 - 57 58 60 59 63 - 54 - ITU= 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 1 1 1 0 1 1 - ITU= 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - ITU= -1 1 1 1 -1 1 1 1 1 1 -1 0 1 1 1 0 0 1 0 0 - ITU= 0 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.86001. - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 1 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 2 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 3 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 4 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 5 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 6 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 7 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 8 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry= 9 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.26537846 - New curvilinear step failed: FormB failed. - ITry=10 IFail=2 DXMaxC= 9.47D-03 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 1.83648 0.00696 0.01399 0.00000 0.00075 1.83723 - R2 1.84265 -0.00340 -0.00552 0.00000 -0.00001 1.84264 - R3 3.91218 0.00128 0.00075 0.00000 -0.00225 3.90993 - R4 3.66759 0.00067 0.00191 0.00000 -0.00008 3.66751 - R5 4.48689 -0.00109 -0.00017 0.00000 0.00000 4.48689 - R6 5.13300 0.00086 0.01273 0.00000 0.00032 5.13332 - R7 1.87254 -0.00623 -0.00658 0.00000 0.00026 1.87280 - R8 1.85835 -0.00257 -0.00008 0.00000 -0.00000 1.85835 - R9 3.37001 -0.00118 -0.00760 0.00000 0.00007 3.37008 - R10 4.19322 -0.00101 0.00211 0.00000 0.00075 4.19397 - R11 3.88399 0.00147 -0.00948 0.00000 -0.00116 3.88284 - R12 5.22272 -0.00106 -0.01756 0.00000 -0.00001 5.22272 - R13 1.82871 0.00260 0.00481 0.00000 0.00073 1.82944 - R14 1.87854 -0.00781 -0.01217 0.00000 -0.00157 1.87698 - R15 7.61612 0.00069 -0.00511 0.00000 0.00082 7.61694 - R16 6.28144 0.00031 -0.00798 0.00000 -0.00424 6.27721 - R17 1.83527 0.00035 0.00087 0.00000 0.00032 1.83560 - R18 1.83562 0.00037 0.00104 0.00000 0.00164 1.83726 - R19 3.89763 -0.00010 0.00183 0.00000 0.00178 3.89942 - R20 3.73647 0.00019 0.00346 0.00000 0.00170 3.73817 - R21 4.83918 -0.00008 0.00339 0.00000 0.00309 4.84227 - R22 1.84504 0.00240 0.00532 0.00000 0.00501 1.85005 - R23 1.83174 0.00062 0.00177 0.00000 -0.00426 1.82748 - R24 4.59168 0.00115 -0.00782 0.00000 0.00144 4.59312 - R25 1.85242 -0.00152 -0.00199 0.00000 -0.00627 1.84615 - R26 1.85719 0.00299 0.00662 0.00000 0.00540 1.86259 - R27 4.06028 -0.00026 0.00389 0.00000 0.00097 4.06125 - R28 1.83567 0.00038 0.00133 0.00000 0.00153 1.83720 - R29 1.83355 0.00140 0.00366 0.00000 0.00201 1.83556 - R30 3.55989 -0.00071 0.00289 0.00000 0.00015 3.56005 - R31 4.79097 -0.00042 0.00184 0.00000 0.00395 4.79493 - R32 1.86994 -0.00036 0.00121 0.00000 -0.00011 1.86983 - R33 1.82983 0.00176 0.00426 0.00000 0.00393 1.83376 - R34 1.85206 0.00329 0.00655 0.00000 0.00699 1.85904 - R35 1.83023 0.00082 0.00207 0.00000 0.00134 1.83157 - R36 6.83602 -0.00048 -0.00326 0.00000 -0.00309 6.83293 - R37 5.87517 0.00127 -0.00524 0.00000 -0.00310 5.87207 - R38 1.83981 0.00418 0.00836 0.00000 0.00372 1.84353 - R39 1.85315 0.00119 0.00250 0.00000 0.00274 1.85589 - R40 1.85584 -0.00141 -0.00348 0.00000 -0.00002 1.85582 - R41 1.83114 0.00117 0.00184 0.00000 0.00163 1.83277 - R42 1.85135 -0.00040 0.00043 0.00000 -0.00033 1.85102 - R43 1.83607 -0.00158 -0.00236 0.00000 -0.00237 1.83370 - A1 1.86804 -0.00636 -0.02930 0.00000 -0.00056 1.86748 - A2 2.07536 0.00034 0.01169 0.00000 -0.00035 2.07501 - A3 1.78012 0.00756 0.02646 0.00000 0.00041 1.78053 - A4 3.08784 0.00019 0.00060 0.00000 -0.00013 3.08771 - A5 2.78569 0.00007 0.00462 0.00000 0.00028 2.78597 - A6 2.35584 0.00044 -0.01124 0.00000 -0.00016 2.35568 - A7 1.37839 0.00167 0.00402 0.00000 -0.00034 1.37805 - A8 3.14159 -0.00087 -0.00000 0.00000 -0.00000 3.14159 - A9 1.76320 -0.00123 -0.00402 0.00000 0.00034 1.76354 - A10 1.74164 -0.00037 -0.00578 0.00000 -0.00010 1.74154 - A11 2.23933 -0.00468 -0.01612 0.00000 -0.00069 2.23864 - A12 3.11458 -0.00048 0.00951 0.00000 -0.00081 3.11378 - A13 2.38145 -0.00043 0.00088 0.00000 0.00008 2.38153 - A14 0.75898 0.00040 0.00052 0.00000 0.00086 0.75984 - A15 1.84331 0.00064 0.00141 0.00000 0.00253 1.84584 - A16 1.46230 0.00018 -0.00183 0.00000 -0.00250 1.45980 - A17 2.96872 -0.00086 0.00058 0.00000 0.00008 2.96880 - A18 1.54537 -0.00060 0.00104 0.00000 0.00257 1.54794 - A19 1.01746 -0.00244 -0.01403 0.00000 -0.00049 1.01697 - A20 1.83534 0.00022 0.00079 0.00000 0.00097 1.83631 - A21 2.07569 -0.00027 -0.00048 0.00000 -0.00028 2.07541 - A22 2.05923 0.00000 -0.00161 0.00000 -0.00125 2.05797 - A23 2.06327 -0.00017 0.00011 0.00000 0.00018 2.06345 - A24 1.38547 0.00063 0.00152 0.00000 -0.00029 1.38518 - A25 1.84442 0.00053 0.00018 0.00000 -0.00003 1.84439 - A26 1.22297 0.00025 0.00637 0.00000 0.00443 1.22740 - A27 1.85706 -0.00046 -0.00051 0.00000 -0.00002 1.85704 - A28 2.90956 -0.00066 0.02035 0.00000 0.00369 2.91326 - A29 1.97598 0.00042 0.00130 0.00000 0.00188 1.97786 - A30 2.49768 -0.00080 -0.00418 0.00000 -0.00525 2.49242 - A31 1.77104 0.00033 0.00350 0.00000 0.00348 1.77452 - A32 2.52112 -0.00007 -0.00125 0.00000 0.00085 2.52197 - A33 0.82239 0.00050 -0.00024 0.00000 0.00223 0.82461 - A34 2.29591 -0.00033 -0.00093 0.00000 0.00087 2.29679 - A35 2.21394 -0.00063 -0.00344 0.00000 -0.00487 2.20907 - A36 1.31035 0.00202 0.00957 0.00000 -0.00002 1.31033 - A37 1.93238 0.00128 0.00624 0.00000 0.00010 1.93247 - A38 1.94190 0.00032 0.00314 0.00000 -0.00074 1.94115 - A39 1.59332 -0.00089 -0.00589 0.00000 0.00001 1.59333 - A40 0.81596 -0.00037 0.00071 0.00000 0.00042 0.81638 - A41 1.60878 -0.00054 -0.00837 0.00000 -0.00196 1.60682 - A42 2.54494 0.00125 0.01159 0.00000 0.00002 2.54496 - A43 1.84546 -0.00044 -0.00563 0.00000 -0.00084 1.84462 - A44 2.00746 0.00072 0.00715 0.00000 -0.00048 2.00698 - A45 2.30827 0.00066 -0.00075 0.00000 -0.00061 2.30767 - A46 1.84365 0.00058 -0.00162 0.00000 -0.00182 1.84182 - A47 2.06347 0.00042 0.00120 0.00000 -0.00033 2.06314 - A48 1.83562 0.00002 -0.00029 0.00000 -0.00142 1.83420 - A49 2.09571 0.00074 -0.00142 0.00000 -0.00036 2.09535 - A50 1.85974 -0.00036 -0.00289 0.00000 -0.00075 1.85899 - A51 2.34365 -0.00085 0.00270 0.00000 0.00298 2.34663 - A52 2.55284 0.00017 0.00534 0.00000 0.00456 2.55740 - A53 2.65673 0.00321 -0.00134 0.00000 -0.00197 2.65476 - A54 1.82305 0.00029 -0.00375 0.00000 -0.00337 1.81968 - A55 1.66570 -0.00081 -0.00369 0.00000 0.00077 1.66646 - A56 2.62384 0.00390 0.00653 0.00000 0.00100 2.62484 - A57 1.83962 0.00009 0.00166 0.00000 0.00049 1.84011 - A58 3.11824 -0.00020 0.00054 0.00000 -0.00007 3.11817 - A59 2.81021 -0.00045 -0.00124 0.00000 0.00034 2.81055 - A60 1.85930 -0.00029 -0.00039 0.00000 -0.00043 1.85886 - A61 1.53254 -0.00025 -0.00028 0.00000 0.00079 1.53334 - A62 2.55374 0.00004 0.00171 0.00000 0.00035 2.55410 - A63 1.68307 -0.00015 0.00013 0.00000 0.00050 1.68357 - A64 2.54412 0.00001 0.00154 0.00000 0.00022 2.54433 - A65 1.03600 0.00029 0.00204 0.00000 -0.00054 1.03546 - A66 3.50484 -0.00161 -0.00980 0.00000 0.00024 3.50508 - A67 3.19809 0.00013 0.00171 0.00000 0.00051 3.19860 - A68 1.95836 0.00005 -0.01016 0.00000 0.00345 1.96181 - A69 3.07872 -0.00000 -0.00069 0.00000 0.00007 3.07879 - D1 -3.02802 -0.00110 -0.00936 0.00000 -0.00099 -3.02902 - D2 -1.02662 0.00406 0.00933 0.00000 -0.00110 -1.02771 - D3 0.92687 -0.00025 0.03110 0.00000 0.00074 0.92761 - D4 2.08013 -0.00007 -0.00744 0.00000 0.00025 2.08038 - D5 -1.26505 -0.00157 0.01825 0.00000 0.00120 -1.26385 - 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D24 3.00208 -0.00005 -0.04617 0.00000 -0.03307 2.96901 - D25 -1.76779 -0.00052 0.02055 0.00000 0.00161 -1.76618 - D26 -1.50851 -0.00027 -0.00105 0.00000 -0.00045 -1.50895 - D27 1.02340 0.00016 -0.00509 0.00000 -0.00317 1.02023 - D28 3.05387 -0.00188 0.00866 0.00000 0.00659 3.06046 - D29 -1.59741 0.00015 0.03306 0.00000 0.03042 -1.56699 - D30 1.30863 -0.00049 0.05384 0.00000 0.03338 1.34201 - D31 -3.13916 0.00014 -0.02367 0.00000 -0.00511 3.13892 - D32 -0.23311 -0.00050 -0.00289 0.00000 -0.00214 -0.23526 - D33 1.56007 0.00030 -0.01467 0.00000 -0.00189 1.55818 - D34 -1.95267 0.00023 -0.01058 0.00000 -0.00005 -1.95272 - D35 -1.62071 -0.00037 -0.00089 0.00000 -0.00308 -1.62379 - D36 1.14974 -0.00045 0.00320 0.00000 -0.00124 1.14849 - D37 3.05303 0.00031 -0.00109 0.00000 -0.00058 3.05245 - D38 -0.14426 0.00004 -0.00049 0.00000 -0.00023 -0.14449 - D39 2.00677 0.00116 0.00097 0.00000 0.00162 2.00838 - D40 -0.80723 0.00113 -0.00160 0.00000 -0.00045 -0.80768 - D41 -1.68268 0.00029 0.00567 0.00000 0.00015 -1.68253 - D42 0.74120 -0.00009 0.00069 0.00000 -0.00024 0.74096 - D43 2.65560 -0.00006 0.00083 0.00000 0.00039 2.65598 - D44 -0.47038 0.00087 0.00041 0.00000 0.00012 -0.47026 - D45 1.14190 0.00038 0.00822 0.00000 0.00229 1.14419 - D46 -2.71740 -0.00000 0.00324 0.00000 0.00190 -2.71551 - D47 -0.80300 0.00003 0.00338 0.00000 0.00252 -0.80048 - D48 2.35421 0.00096 0.00296 0.00000 0.00225 2.35646 - D49 0.92916 0.00031 0.00148 0.00000 0.00003 0.92919 - D50 2.02248 0.00020 -0.00133 0.00000 0.00000 2.02249 - D51 -2.00116 0.00004 -0.00047 0.00000 0.00147 -1.99969 - D52 -0.00599 -0.00011 -0.00025 0.00000 0.00161 -0.00438 - D53 -2.05537 -0.00000 0.00033 0.00000 -0.00043 -2.05579 - D54 -2.26964 -0.00003 -0.00040 0.00000 0.00029 -2.26936 - D55 -0.00918 0.00001 0.00045 0.00000 -0.00096 -0.01015 - D56 -0.22346 -0.00002 -0.00028 0.00000 -0.00025 -0.22371 - D57 -1.98516 -0.00002 -0.00016 0.00000 0.00169 -1.98347 - D58 2.95755 0.00007 0.00139 0.00000 -0.01304 2.94451 - D59 0.65619 0.00018 0.00459 0.00000 0.00381 0.65999 - D60 2.50101 -0.00021 -0.00012 0.00000 -0.00272 2.49829 - D61 1.92288 -0.00003 0.01029 0.00000 0.01997 1.94286 - D62 -2.51548 -0.00043 0.00558 0.00000 0.01344 -2.50204 - D63 2.94715 -0.00018 0.00034 0.00000 -0.00103 2.94612 - D64 0.02960 0.00012 -0.00065 0.00000 -0.00035 0.02924 - D65 -0.81106 0.00012 -0.00154 0.00000 0.00244 -0.80862 - D66 -2.83201 -0.00002 -0.00244 0.00000 -0.00289 -2.83489 - D67 1.98350 0.00009 0.00221 0.00000 0.00418 1.98768 - D68 -0.03745 -0.00005 0.00131 0.00000 -0.00115 -0.03860 - D69 -1.04320 -0.00020 0.00121 0.00000 0.00142 -1.04178 - D70 -0.73020 -0.00008 0.00105 0.00000 0.00162 -0.72858 - D71 1.96090 -0.00019 0.00127 0.00000 0.00190 1.96280 - D72 0.03595 -0.00002 -0.00155 0.00000 0.00187 0.03782 - D73 0.34894 0.00010 -0.00170 0.00000 0.00207 0.35102 - D74 3.04004 -0.00000 -0.00149 0.00000 0.00235 3.04240 - D75 0.47980 0.00083 0.00885 0.00000 0.00045 0.48024 - D76 -0.26717 -0.00052 -0.00103 0.00000 0.00000 -0.26717 - D77 -1.62547 0.00000 0.00506 0.00000 0.00180 -1.62367 - D78 2.25510 0.00081 0.00872 0.00000 0.00028 2.25539 - D79 -0.46041 0.00094 -0.00034 0.00000 0.00135 -0.45906 - D80 -1.59196 -0.00063 -0.00117 0.00000 0.00139 -1.59057 - D81 -2.44381 -0.00020 -0.00593 0.00000 0.00135 -2.44246 - D82 1.67949 -0.00080 0.00009 0.00000 -0.00030 1.67918 - D83 0.27901 0.00007 -0.00829 0.00000 -0.00904 0.26996 - D84 -3.02253 -0.00085 0.00151 0.00000 0.00288 -3.01965 - D85 -0.25194 0.00124 -0.00642 0.00000 -0.00603 -0.25798 - D86 2.53248 0.00038 0.00358 0.00000 0.00519 2.53767 - D87 0.18281 -0.00078 0.00916 0.00000 0.00177 0.18458 - D88 -3.09067 0.00007 -0.00443 0.00000 -0.00455 -3.09522 - D89 -1.59058 0.00005 -0.00428 0.00000 -0.00373 -1.59430 - D90 2.43441 -0.00018 0.00108 0.00000 0.00066 2.43507 - D91 3.06230 0.00012 0.00272 0.00000 0.00102 3.06332 - D92 2.18486 -0.00017 0.00054 0.00000 0.00141 2.18626 - Item Value Threshold Converged? - Maximum Force 0.007807 0.000450 NO - RMS Force 0.001529 0.000300 NO - Maximum Displacement 0.009474 0.001800 NO - RMS Displacement 0.001489 0.001200 NO - Predicted change in Energy=-4.839186D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 18:27:33 2024, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.531059 3.651253 -1.045854 - 2 1 0 -0.604402 3.759717 -1.319264 - 3 1 0 -1.768219 2.719070 -1.205792 - 4 8 0 -1.653643 0.348687 -1.130000 - 5 1 0 -0.704581 0.589605 -0.977014 - 6 1 0 -1.606189 -0.633064 -1.098609 - 7 8 0 1.126934 0.216631 -0.661200 - 8 1 0 1.436130 0.574676 0.183440 - 9 1 0 0.997127 -0.756482 -0.510360 - 10 8 0 0.883624 -4.110820 2.002978 - 11 1 0 1.435987 -3.786268 2.733109 - 12 1 0 0.230947 -4.699260 2.418906 - 13 8 0 -2.357309 -2.407363 -1.435417 - 14 1 0 -1.485678 -2.684197 -1.086028 - 15 1 0 -3.006694 -2.705630 -0.783850 - 16 8 0 0.269457 -2.525419 -0.364293 - 17 1 0 0.222339 -2.770497 0.580235 - 18 1 0 0.854642 -3.231940 -0.724678 - 19 8 0 1.242401 4.073444 -1.826663 - 20 1 0 1.842751 3.518650 -1.300384 - 21 1 0 1.399593 3.825506 -2.752575 - 22 8 0 -3.062127 0.864959 1.199867 - 23 1 0 -2.596075 0.654078 0.352888 - 24 1 0 -4.009246 0.811609 0.995497 - 25 8 0 -0.585913 6.619927 1.290505 - 26 1 0 0.001248 6.727025 0.508480 - 27 1 0 -0.592437 7.487819 1.721917 - 28 8 0 -2.414503 3.538189 1.773580 - 29 1 0 -2.017493 3.882851 0.951816 - 30 1 0 -2.583836 2.590103 1.581311 - 31 8 0 1.052968 6.808751 -0.993072 - 32 1 0 1.132775 5.871769 -1.276145 - 33 1 0 1.958070 7.097294 -0.797730 - 34 8 0 1.857327 -4.782930 -0.585115 - 35 1 0 1.794843 -4.809171 0.392054 - 36 1 0 2.802784 -4.810593 -0.801742 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 H 0.972220 0.000000 - 3 H 0.975085 1.565341 0.000000 - 4 O 3.305912 3.573774 2.374360 0.000000 - 5 H 3.171986 3.190107 2.391293 0.991042 0.000000 - 6 H 4.285301 4.510964 3.357758 0.983398 1.524009 - 7 O 4.359990 3.998003 3.865318 2.822910 1.895599 - 8 H 4.447550 4.070182 4.098322 3.364952 2.435061 - 9 H 5.109462 4.859555 4.495577 2.938015 2.219353 - 10 O 8.681927 8.671613 7.998491 6.011695 5.787637 - 11 H 8.854414 8.804931 8.252350 6.447268 6.123341 - 12 H 9.210879 9.285797 8.495099 6.451990 6.354493 - 13 O 6.127094 6.412414 5.165275 2.860810 3.453036 - 14 H 6.335740 6.508078 5.411974 3.037849 3.367458 - 15 H 6.531165 6.917976 5.580253 3.358484 4.024377 - 16 O 6.469750 6.417051 5.689016 3.541907 3.320776 - 17 H 6.852550 6.850934 6.106353 4.021631 3.817655 - 18 H 7.291987 7.166981 6.521149 4.390520 4.135101 - 19 O 2.912042 1.940763 3.359113 4.769301 4.080414 - 20 H 3.385995 2.459070 3.699645 4.722549 3.895224 - 21 H 3.395877 2.464691 3.694830 4.903394 4.248672 - 22 O 3.892412 4.556980 3.301382 2.771037 3.220660 - 23 H 3.474737 4.050660 2.716435 1.783367 2.313124 - 24 H 4.286269 5.063835 3.675089 3.206384 3.854983 - 25 O 3.894214 3.871956 4.779753 6.806420 6.443641 - 26 H 3.771511 3.537284 4.704620 6.790176 6.353961 - 27 H 4.822946 4.811203 5.717947 7.760593 7.408250 - 28 O 2.956766 3.590435 3.156786 4.379796 4.379925 - 29 H 2.069043 2.677647 2.464102 4.117847 4.036037 - 30 H 3.022643 3.701282 2.906855 3.638737 3.752148 - 31 O 4.080413 3.485668 4.972910 7.005492 6.462740 - 32 H 3.475591 2.735033 4.284884 6.187885 5.600590 - 33 H 4.910273 4.240009 5.763731 7.661500 7.033624 - 34 O 9.101038 8.920533 8.355227 6.241578 5.964989 - 35 H 9.203695 9.061503 8.480739 6.388443 6.104774 - 36 H 9.510239 9.237260 8.817774 6.825370 6.441621 - 6 7 8 9 10 - 6 H 0.000000 - 7 O 2.895388 0.000000 - 8 H 3.515394 0.968099 0.000000 - 9 H 2.671802 0.993253 1.563990 0.000000 - 10 O 5.283351 5.087620 5.056665 4.193011 0.000000 - 11 H 5.820618 5.257380 5.051598 4.460078 0.971355 - 12 H 5.681719 5.869909 5.853561 4.971230 0.972237 - 13 O 1.955954 4.429978 5.089542 3.851412 5.022745 - 14 H 2.054708 3.926961 4.557276 3.195590 4.146179 - 15 H 2.521114 5.063747 5.606670 4.461453 4.987538 - 16 O 2.763743 2.888297 3.357339 1.918327 2.914561 - 17 H 3.275767 3.358926 3.580631 2.417840 2.063483 - 18 H 3.598565 3.459887 3.956405 2.488801 2.865899 - 19 O 5.549392 4.030712 4.039730 5.012085 9.043066 - 20 H 5.401169 3.438644 3.321755 4.428991 8.369046 - 21 H 5.625760 4.179972 4.380572 5.117041 9.266432 - 22 O 3.105933 4.629485 4.620791 4.693771 6.400961 - 23 H 2.177947 3.883366 4.036546 3.955500 6.126611 - 24 H 3.499577 5.429455 5.510689 5.458047 7.013237 - 25 O 7.704201 6.909790 6.469877 7.756322 10.854312 - 26 H 7.703084 6.709736 6.325815 7.617919 10.975928 - 27 H 8.656316 7.842554 7.367058 8.687823 11.695563 - 28 O 5.128566 5.431637 5.112566 5.941363 8.332923 - 29 H 4.976636 5.092191 4.843752 5.722700 8.568559 - 30 H 4.304250 4.942877 4.709152 5.328978 7.556682 - 31 O 7.903345 6.600882 6.355681 7.580822 11.324399 - 32 H 7.060191 5.688477 5.502872 6.673719 10.510319 - 33 H 8.517800 6.932023 6.616620 7.917562 11.602595 - 34 O 5.429642 5.053205 5.428815 4.117988 2.845708 - 35 H 5.588289 5.178237 5.399816 4.227883 1.978153 - 36 H 6.081030 5.301058 5.642646 4.447598 3.469772 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.544150 0.000000 - 13 O 5.802334 5.177612 0.000000 - 14 H 4.933203 4.392248 0.979004 0.000000 - 15 H 5.768378 4.971371 0.967060 1.550890 0.000000 - 16 O 3.541812 3.531751 2.839215 1.904366 3.307820 - 17 H 2.672003 2.664754 3.293827 2.387719 3.505936 - 18 H 3.549863 3.524790 3.391416 2.430575 3.897489 - 19 O 9.088677 9.798379 7.423735 7.325071 8.068340 - 20 H 8.354420 9.163245 7.264734 7.042705 7.907312 - 21 H 9.382598 10.039002 7.395800 7.312892 8.120774 - 22 O 6.649644 6.579583 4.260232 4.506330 4.085011 - 23 H 6.452879 6.396774 3.553514 3.800992 3.570493 - 24 H 7.335552 7.097535 4.358901 4.787671 4.067205 - 25 O 10.698508 11.404584 9.594814 9.644906 9.855413 - 26 H 10.841438 11.587169 9.632163 9.660461 9.984630 - 27 H 11.499654 12.234731 10.535566 10.590201 10.770976 - 28 O 8.330344 8.675852 6.756517 6.910728 6.773213 - 29 H 8.597378 8.992245 6.736553 6.896503 6.884704 - 30 H 7.625202 7.858713 5.841800 6.011562 5.815289 - 31 O 11.237684 12.031276 9.836788 9.826974 10.346404 - 32 H 10.461536 11.234471 8.986104 8.949692 9.536736 - 33 H 11.453877 12.348618 10.457898 10.374010 10.988467 - 34 O 3.490197 3.417053 4.912177 3.978854 5.292765 - 35 H 2.579854 2.562417 5.133099 4.178764 5.372373 - 36 H 3.925882 4.123023 5.727445 4.795132 6.179096 - 16 17 18 19 20 - 16 O 0.000000 - 17 H 0.976942 0.000000 - 18 H 0.985642 1.521688 0.000000 - 19 O 6.828626 7.326200 7.398200 0.000000 - 20 H 6.315242 6.761348 6.846770 0.972207 0.000000 - 21 H 6.878614 7.483368 7.363211 0.971337 1.549002 - 22 O 5.004069 4.938440 5.985778 6.163053 6.111559 - 23 H 4.339911 4.441042 5.307517 5.583583 5.535545 - 24 H 5.593932 5.559697 6.554898 6.795877 6.844341 - 25 O 9.333133 9.451868 10.158516 4.420865 4.714768 - 26 H 9.297386 9.500366 10.071244 3.746311 4.117863 - 27 H 10.264506 10.353760 11.090226 5.255189 5.551464 - 28 O 6.967172 6.940931 7.922326 5.159573 5.251081 - 29 H 6.930239 7.030075 7.853665 4.287561 4.484031 - 30 H 6.172132 6.132927 7.144011 5.334292 5.362931 - 31 O 9.388076 9.743060 10.046235 2.865774 3.397494 - 32 H 8.490557 8.886157 9.124637 1.883895 2.458012 - 33 H 9.779360 10.113597 10.388261 3.273309 3.615613 - 34 O 2.768835 2.842730 1.852141 8.964092 8.332350 - 35 H 2.848577 2.581546 2.149123 9.172173 8.498191 - 36 H 3.439641 3.567990 2.508654 9.078071 8.399202 - 21 22 23 24 25 - 21 H 0.000000 - 22 O 6.655342 0.000000 - 23 H 5.972203 0.989469 0.000000 - 24 H 7.237896 0.970385 1.560389 0.000000 - 25 O 5.300709 6.265741 6.364844 6.748540 0.000000 - 26 H 4.583521 6.650271 6.606889 7.163337 0.983764 - 27 H 6.115701 7.087608 7.251815 7.534856 0.969224 - 28 O 5.925871 2.809755 3.220160 3.253130 3.615828 - 29 H 5.040067 3.203196 3.334434 3.660808 3.107365 - 30 H 6.014689 1.830405 2.292894 2.353298 4.507299 - 31 O 3.480768 7.554578 7.280598 8.096056 2.817146 - 32 H 2.537366 6.985413 6.616825 7.563462 3.178258 - 33 H 3.852001 8.248319 7.973656 8.850670 3.325726 - 34 O 8.888901 7.699730 7.090395 8.259169 11.811542 - 35 H 9.197965 7.512554 7.009194 8.102145 11.708950 - 36 H 8.964201 8.403304 7.768107 9.013489 12.104444 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.550387 0.000000 - 28 O 4.195832 4.349963 0.000000 - 29 H 3.515848 3.952169 0.975554 0.000000 - 30 H 4.994772 5.288957 0.982094 1.545382 0.000000 - 31 O 1.835062 3.246484 5.511288 4.665963 6.136023 - 32 H 2.279628 3.817899 5.227772 4.340944 5.722550 - 33 H 2.381688 3.606413 6.196633 5.403578 6.826676 - 34 O 11.709827 12.723798 9.646398 9.616244 8.875750 - 35 H 11.675375 12.596969 9.450166 9.507812 8.679655 - 36 H 11.944954 13.005666 10.176175 10.093860 9.458590 - 31 32 33 34 35 - 31 O 0.000000 - 32 H 0.982056 0.000000 - 33 H 0.969859 1.553031 0.000000 - 34 O 11.626714 10.701641 11.882554 0.000000 - 35 H 11.723697 10.830684 11.966877 0.979517 0.000000 - 36 H 11.751920 10.822516 11.937811 0.970352 1.562401 - 36 - 36 H 0.000000 - Stoichiometry H24O12 - Framework group C1[X(H24O12)] - Deg. of freedom 102 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 6.81D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.765983 -0.574024 1.138073 - 2 1 0 2.813926 0.392954 1.049387 - 3 1 0 1.856926 -0.789986 1.416940 - 4 8 0 -0.516677 -0.849930 1.415690 - 5 1 0 -0.347709 -0.010873 0.916092 - 6 1 0 -1.499762 -0.874757 1.415173 - 7 8 0 -0.857638 1.551841 -0.027937 - 8 1 0 -0.541443 1.549891 -0.942942 - 9 1 0 -1.822079 1.319117 -0.075313 - 10 8 0 -5.214613 0.095496 -2.214191 - 11 1 0 -4.946670 0.359364 -3.109797 - 12 1 0 -5.763941 -0.697458 -2.335463 - 13 8 0 -3.207886 -1.552189 2.085361 - 14 1 0 -3.554034 -0.887341 1.455592 - 15 1 0 -3.473317 -2.411598 1.730160 - 16 8 0 -3.537242 0.486583 0.137010 - 17 1 0 -3.799206 0.081933 -0.712725 - 18 1 0 -4.275644 1.120830 0.291882 - 19 8 0 3.005931 2.312057 0.833194 - 20 1 0 2.398084 2.643896 0.150852 - 21 1 0 2.767977 2.783262 1.648571 - 22 8 0 0.047223 -2.982332 -0.261666 - 23 1 0 -0.177618 -2.251177 0.365956 - 24 1 0 0.066298 -3.789770 0.276226 - 25 8 0 5.606913 -0.380382 -1.518339 - 26 1 0 5.689054 0.457957 -1.010174 - 27 1 0 6.463268 -0.494029 -1.957811 - 28 8 0 2.653905 -2.435390 -1.156534 - 29 1 0 2.987425 -1.745125 -0.553207 - 30 1 0 1.724856 -2.577446 -0.871585 - 31 8 0 5.728622 1.990137 -0.001059 - 32 1 0 4.794840 2.113352 0.276975 - 33 1 0 5.947286 2.775621 -0.526250 - 34 8 0 -5.897091 1.909892 -0.130865 - 35 1 0 -5.940458 1.491786 -1.015602 - 36 1 0 -5.987496 2.865535 -0.272838 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.5398752 0.1463383 0.1340644 - Leave Link 202 at Mon Mar 18 18:27:33 2024, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 276 symmetry adapted cartesian basis functions of A symmetry. - There are 276 symmetry adapted basis functions of A symmetry. - 276 basis functions, 480 primitive gaussians, 276 cartesian basis functions - 60 alpha electrons 60 beta electrons - nuclear repulsion energy 825.7845589783 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : On-the-fly selection. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 36. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 36 - GePol: Total number of spheres = 36 - GePol: Number of exposed spheres = 36 (100.00%) - GePol: Number of points = 3433 - GePol: Average weight of points = 0.12 - GePol: Minimum weight of points = 0.15D-10 - GePol: Maximum weight of points = 0.20212 - GePol: Number of points with low weight = 196 - GePol: Fraction of low-weight points (<1% of avg) = 5.71% - GePol: Cavity surface area = 421.042 Ang**2 - GePol: Cavity volume = 369.750 Ang**3 - Leave Link 301 at Mon Mar 18 18:27:33 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 276 RedAO= T EigKep= 3.70D-03 NBF= 276 - NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 272 272 272 272 272 MxSgAt= 36 MxSgA2= 36. - Leave Link 302 at Mon Mar 18 18:27:33 2024, MaxMem= 13421772800 cpu: 9.8 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 18:27:33 2024, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999986 -0.004487 -0.001071 0.002566 Ang= -0.60 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000272 0.000025 0.000002 Ang= -0.03 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.40D-01 - Max alpha theta= 0.483 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Mar 18 18:27:34 2024, MaxMem= 13421772800 cpu: 6.8 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 13421772800 LenX= 13421608498 LenY= 13421531881 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 35356467. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2937. - Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3166 677. - Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2263. - Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 2608 2538. - E= -917.243512681566 - DIIS: error= 8.47D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -917.243512681566 IErMin= 1 ErrMin= 8.47D-04 - ErrMax= 8.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 3.98D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.725 Goal= None Shift= 0.000 - RMSDP=1.42D-04 MaxDP=3.97D-03 OVMax= 5.81D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.42D-04 CP: 1.00D+00 - E= -917.244111005368 Delta-E= -0.000598323801 Rises=F Damp=F - DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -917.244111005368 IErMin= 2 ErrMin= 1.29D-04 - ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 3.98D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 - Coeff-Com: 0.173D-01 0.983D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.173D-01 0.983D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.51D-05 MaxDP=1.33D-03 DE=-5.98D-04 OVMax= 1.43D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.38D-05 CP: 1.00D+00 1.06D+00 - E= -917.244105743608 Delta-E= 0.000005261759 Rises=F Damp=F - DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -917.244111005368 IErMin= 2 ErrMin= 1.29D-04 - ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.64D-05 - IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 - Coeff-Com: -0.292D-01 0.592D+00 0.438D+00 - Coeff-En: 0.000D+00 0.575D+00 0.425D+00 - Coeff: -0.119D-01 0.582D+00 0.430D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=1.23D-05 MaxDP=8.79D-04 DE= 5.26D-06 OVMax= 9.90D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 7.38D-06 CP: 1.00D+00 1.07D+00 5.92D-01 - E= -917.244126510772 Delta-E= -0.000020767164 Rises=F Damp=F - DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -917.244126510772 IErMin= 4 ErrMin= 1.75D-05 - ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 1.64D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01 0.135D+00 0.149D+00 0.729D+00 - Coeff: -0.126D-01 0.135D+00 0.149D+00 0.729D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=6.57D-05 DE=-2.08D-05 OVMax= 8.32D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.62D-06 CP: 1.00D+00 1.07D+00 6.24D-01 9.64D-01 - E= -917.244126737204 Delta-E= -0.000000226432 Rises=F Damp=F - DIIS: error= 4.84D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -917.244126737204 IErMin= 5 ErrMin= 4.84D-06 - ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-02 0.350D-01 0.444D-01 0.284D+00 0.641D+00 - Coeff: -0.401D-02 0.350D-01 0.444D-01 0.284D+00 0.641D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=4.89D-07 MaxDP=2.65D-05 DE=-2.26D-07 OVMax= 3.23D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.31D-07 CP: 1.00D+00 1.07D+00 6.26D-01 9.88D-01 9.28D-01 - E= -917.244126746236 Delta-E= -0.000000009032 Rises=F Damp=F - DIIS: error= 3.35D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -917.244126746236 IErMin= 6 ErrMin= 3.35D-06 - ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 1.89D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.283D-03-0.702D-02-0.501D-02 0.139D-01 0.394D+00 0.604D+00 - Coeff: 0.283D-03-0.702D-02-0.501D-02 0.139D-01 0.394D+00 0.604D+00 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.06D-07 MaxDP=1.23D-05 DE=-9.03D-09 OVMax= 1.46D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.24D-08 CP: 1.00D+00 1.07D+00 6.28D-01 9.98D-01 9.68D-01 - CP: 6.36D-01 - E= -917.244126751437 Delta-E= -0.000000005201 Rises=F Damp=F - DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -917.244126751437 IErMin= 7 ErrMin= 1.86D-07 - ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 7.16D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D-03-0.276D-02-0.219D-02 0.933D-04 0.117D+00 0.192D+00 - Coeff-Com: 0.696D+00 - Coeff: 0.137D-03-0.276D-02-0.219D-02 0.933D-04 0.117D+00 0.192D+00 - Coeff: 0.696D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=2.22D-08 MaxDP=9.69D-07 DE=-5.20D-09 OVMax= 1.03D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.89D-08 CP: 1.00D+00 1.07D+00 6.28D-01 9.98D-01 9.72D-01 - CP: 6.46D-01 9.16D-01 - E= -917.244126751459 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -917.244126751459 IErMin= 8 ErrMin= 1.48D-07 - ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.544D-04-0.958D-03-0.800D-03-0.141D-02 0.301D-01 0.539D-01 - Coeff-Com: 0.406D+00 0.513D+00 - Coeff: 0.544D-04-0.958D-03-0.800D-03-0.141D-02 0.301D-01 0.539D-01 - Coeff: 0.406D+00 0.513D+00 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=8.92D-09 MaxDP=4.56D-07 DE=-2.25D-11 OVMax= 4.79D-07 - - Error on total polarization charges = 0.01811 - SCF Done: E(RB3LYP) = -917.244126751 A.U. after 8 cycles - NFock= 8 Conv=0.89D-08 -V/T= 2.0094 - KE= 9.086865303825D+02 PE=-3.815614933501D+03 EE= 1.163899717389D+03 - Leave Link 502 at Mon Mar 18 18:27:47 2024, MaxMem= 13421772800 cpu: 340.8 elap: 13.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 283 - Leave Link 701 at Mon Mar 18 18:27:49 2024, MaxMem= 13421772800 cpu: 38.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 18:27:49 2024, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 18:27:51 2024, MaxMem= 13421772800 cpu: 57.0 elap: 2.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.80638460D+00 4.33053751D+00-2.25574663D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.008197321 -0.002089023 0.003288361 - 2 1 0.005639236 -0.001636485 -0.002398924 - 3 1 0.002388040 0.002763673 -0.001493498 - 4 8 0.014097387 0.000660299 0.005787639 - 5 1 -0.004307440 -0.000836636 -0.000579491 - 6 1 -0.012610235 0.002347345 -0.006560421 - 7 8 -0.002224697 -0.008094666 -0.000701361 - 8 1 0.000737306 0.000193469 0.002112958 - 9 1 0.000523669 0.006188846 -0.001017581 - 10 8 -0.000253168 -0.000303547 -0.000063505 - 11 1 -0.000017367 0.000184385 0.000149058 - 12 1 0.000306028 0.000297276 -0.000358960 - 13 8 0.002519194 0.001809144 -0.001645890 - 14 1 0.003664691 -0.002616960 0.001656629 - 15 1 -0.002109518 -0.000765675 0.001807821 - 16 8 -0.000511186 0.001763936 -0.000711703 - 17 1 0.000209847 -0.000319664 0.001603820 - 18 1 0.001154336 -0.000185108 -0.000812989 - 19 8 -0.001243392 -0.000236485 0.002188333 - 20 1 -0.000327937 0.000171133 -0.000823974 - 21 1 0.000213841 0.000566182 -0.000252649 - 22 8 -0.000065976 -0.002045786 -0.000288654 - 23 1 0.000409338 0.000280931 -0.000614954 - 24 1 0.000132065 0.000713717 0.000309764 - 25 8 0.000880593 0.000381024 0.000299644 - 26 1 -0.000508244 0.000573587 -0.000537169 - 27 1 -0.000527590 0.000111204 0.000217142 - 28 8 0.001661126 0.000902647 0.001908362 - 29 1 -0.000202575 -0.000277834 -0.001834729 - 30 1 -0.002452054 0.000269929 0.000690732 - 31 8 -0.000430857 -0.001735514 0.000572063 - 32 1 0.001356275 0.000896843 -0.001836675 - 33 1 0.000328360 0.000103872 -0.000030846 - 34 8 0.000185339 -0.000416029 0.000042167 - 35 1 -0.000103890 0.000227831 -0.000224822 - 36 1 -0.000313225 0.000152140 0.000154303 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014097387 RMS 0.002737275 - Leave Link 716 at Mon Mar 18 18:27:51 2024, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - Bend failed for angle 3 - 4 - 6 - Tors failed for dihedral 1 - 3 - 4 - 6 - Tors failed for dihedral 3 - 4 - 6 - 14 - Tors failed for dihedral 3 - 4 - 6 - 16 - FormBX had a problem. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l103.exe at Mon Mar 18 18:27:51 2024. - Job cpu time: 0 days 12 hours 49 minutes 59.7 seconds. - Elapsed time: 0 days 0 hours 31 minutes 18.0 seconds. - File lengths (MBytes): RWF= 536 Int= 0 D2E= 0 Chk= 24 Scr= 16 diff --git a/tests/files/gaussian/linear_bend.out.gz b/tests/files/gaussian/linear_bend.out.gz new file mode 100644 index 00000000..e1706603 Binary files /dev/null and b/tests/files/gaussian/linear_bend.out.gz differ diff --git a/tests/files/gaussian/missing_file.out b/tests/files/gaussian/missing_file.out deleted file mode 100644 index 5d976b5a..00000000 --- a/tests/files/gaussian/missing_file.out +++ /dev/null @@ -1,173 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/missing_file/new/Gau-27979.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/missing_file/new/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 27981. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 25-Mar-2024 - ****************************************** - %chk=DME.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - --------------------------------------------------------------- - #P PBE1PBE/6-31+G* opt scf=(maxcycle=100) geom=check guess=read - --------------------------------------------------------------- - 1/18=20,19=15,26=3,29=2,38=1/1,3; - 2/9=110,12=2,40=1/2; - 3/5=1,6=6,7=11,11=2,14=-4,25=1,30=1,71=1,74=-13,116=-2/1,2,3; - 4/5=1/1; - 5/5=2,7=100,38=6/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,14=-2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 25 02:14:19 2024, MaxMem= 6442450944 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Structure from the checkpoint file: "DME.chk" - FileIO operation on non-existent file. - FileIO: IOper= 2 IFilNo(1)=-20997 Len= 20 IPos= 0 Q= 140737488312672 - - - dumping /fiocom/, unit = 1 NFiles = 15 SizExt = 524288 WInBlk = 1048576 - defal = F LstWrd = 16777216 FType=2 FMxFil=10000 - - Number 501 502 598 801 988 989 - Base 7340032 12582912 13631488 15728640 9437184 8388608 - End 7341032 12587017 13631490 15728646 9507188 8408608 - End1 8388608 13631488 14680064 16777216 10485760 9437184 - Wr Pntr 7340032 12583016 13631488 15728640 9437184 8388608 - Rd Pntr 7340032 12582912 13631488 15728640 9507188 8388608 - Length 1000 4105 2 6 70004 20000 - Int.Num 1 2 3 4 5 6 - - Number 991 992 993 994 995 996 - Base 11534336 10485760 6291456 1048576 5242880 3145728 - End 11540898 10485770 6291656 1048606 5242900 3145928 - End1 12582912 11534336 7340032 2097152 6291456 4194304 - Wr Pntr 11534336 10485760 6291456 1048576 5242880 3145728 - Rd Pntr 11540898 10485770 6291656 1048606 5242900 3145928 - Length 6562 10 200 30 20 200 - Int.Num 7 8 9 10 11 12 - - Number 997 998 999 - Base 4194304 2097152 14680064 - End 4194474 2097352 14782568 - End1 5242880 3145728 15728640 - Wr Pntr 4194304 2097352 14680064 - Rd Pntr 4194474 2097352 14682568 - Length 170 200 102504 - Int.Num 13 14 15 - - - dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 1048576 - defal = F LstWrd = 2097152 FType=2 FMxFil=10000 - - Number 0 - Base 1048576 - End 2097152 - End1 2097152 - Wr Pntr 1048576 - Rd Pntr 1048576 - Length 1048576 - Int.Num 1 - - - dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 1048576 - defal = F LstWrd = 2097152 FType=2 FMxFil=10000 - - Number 0 - Base 1048576 - End 2097152 - End1 2097152 - Wr Pntr 1048576 - Rd Pntr 1048576 - Length 1048576 - Int.Num 1 - FileIO operation on non-existent file. - FileIO: IOper= 2 IFilNo(1)=-20997 Len= 20 IPos= 0 Q= 140737488312672 - Error termination in NtrErr: - NtrErr Called from FileIO. diff --git a/tests/files/gaussian/missing_file.out.gz b/tests/files/gaussian/missing_file.out.gz new file mode 100644 index 00000000..14029f00 Binary files /dev/null and b/tests/files/gaussian/missing_file.out.gz differ diff --git a/tests/files/gaussian/missing_mol.out b/tests/files/gaussian/missing_mol.out deleted file mode 100644 index 6e8db75c..00000000 --- a/tests/files/gaussian/missing_mol.out +++ /dev/null @@ -1,125 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/missing_mol/Gau-1942.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/missing_mol/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 1943. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------- - #P PBE1PBE/6-31+G* opt scf=(maxcycle=100) guess=read - ---------------------------------------------------- - 1/18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13,116=-2/1,2,3; - 4/5=1/1; - 5/5=2,7=100,38=6/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 18 16:20:57 2024, MaxMem= 6442450944 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - - - Input Error Input Error Input Error Input Error Input Error Input Error - - There are no atoms in this input structure ! - - Please fix the molecule specification section of your input and try again. - - Input Error Input Error Input Error Input Error Input Error Input Error - - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l101.exe at Mon Mar 18 16:20:58 2024. - Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.5 seconds. - File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/missing_mol.out.gz b/tests/files/gaussian/missing_mol.out.gz new file mode 100644 index 00000000..f67d19be Binary files /dev/null and b/tests/files/gaussian/missing_mol.out.gz differ diff --git a/tests/files/gaussian/mol_opt.out b/tests/files/gaussian/mol_opt.out deleted file mode 100644 index ecbfeb6f..00000000 --- a/tests/files/gaussian/mol_opt.out +++ /dev/null @@ -1,2890 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/opt/convergence/dme/Optimization/Gau-9994.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/opt/convergence/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 9995. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - -------------------------------------- - #P B3LYP/6-31+G* opt=(maxcycles=5) scf - -------------------------------------- - 1/6=5,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5/1,2,3; - 4//1; - 5/5=2,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=5,18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5/2; - 7//1,2,3,16; - 1/6=5,18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 22:23:44 2024, MaxMem= 6442450944 cpu: 3.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O 1.72494 -0.52202 -0.00276 - C 2.99377 0.11717 0.00186 - C 0.64824 0.40089 -0.00039 - C -0.64644 -0.40095 0.00129 - O -1.72623 0.51875 0.00017 - C -2.99301 -0.11463 0.00008 - H 3.19102 0.60899 0.96506 - H 3.05884 0.86286 -0.80811 - H 0.68645 1.04744 -0.89143 - H 0.6838 1.04834 0.89038 - H -0.68578 -1.04634 0.89333 - H -0.68635 -1.04861 -0.88918 - H -3.12847 -0.74085 0.89602 - H -3.1278 -0.74204 -0.89513 - H -3.74495 0.6786 -0.00076 - H 3.74821 -0.65717 -0.15653 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu Mar 14 22:23:44 2024, MaxMem= 6442450944 cpu: 11.4 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4207 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4181 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0993 estimate D2E/DX2 ! - ! R4 R(2,8) 1.1029 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0926 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5229 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1016 estimate D2E/DX2 ! - ! R8 R(3,10) 1.1018 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4184 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1017 estimate D2E/DX2 ! - ! R11 R(4,12) 1.1018 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4163 estimate D2E/DX2 ! - ! R13 R(6,13) 1.1015 estimate D2E/DX2 ! - ! R14 R(6,14) 1.1015 estimate D2E/DX2 ! - ! R15 R(6,15) 1.093 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6598 estimate D2E/DX2 ! - ! A2 A(1,2,7) 111.3682 estimate D2E/DX2 ! - ! A3 A(1,2,8) 110.7627 estimate D2E/DX2 ! - ! A4 A(1,2,16) 107.2972 estimate D2E/DX2 ! - ! A5 A(7,2,8) 109.2931 estimate D2E/DX2 ! - ! A6 A(7,2,16) 108.6732 estimate D2E/DX2 ! - ! A7 A(8,2,16) 109.3881 estimate D2E/DX2 ! - ! A8 A(1,3,4) 107.6264 estimate D2E/DX2 ! - ! A9 A(1,3,9) 110.75 estimate D2E/DX2 ! - ! A10 A(1,3,10) 111.0559 estimate D2E/DX2 ! - ! A11 A(4,3,9) 109.842 estimate D2E/DX2 ! - ! A12 A(4,3,10) 109.6308 estimate D2E/DX2 ! - ! A13 A(9,3,10) 107.9355 estimate D2E/DX2 ! - ! A14 A(3,4,5) 107.8063 estimate D2E/DX2 ! - ! A15 A(3,4,11) 109.8582 estimate D2E/DX2 ! - ! A16 A(3,4,12) 109.841 estimate D2E/DX2 ! - ! A17 A(5,4,11) 110.6886 estimate D2E/DX2 ! - ! A18 A(5,4,12) 110.6668 estimate D2E/DX2 ! - ! A19 A(11,4,12) 107.9827 estimate D2E/DX2 ! - ! A20 A(4,5,6) 113.0134 estimate D2E/DX2 ! - ! A21 A(5,6,13) 111.3581 estimate D2E/DX2 ! - ! A22 A(5,6,14) 111.3609 estimate D2E/DX2 ! - ! A23 A(5,6,15) 106.9051 estimate D2E/DX2 ! - ! A24 A(13,6,14) 108.7956 estimate D2E/DX2 ! - ! A25 A(13,6,15) 109.1861 estimate D2E/DX2 ! - ! A26 A(14,6,15) 109.1829 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 69.7986 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -52.0558 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -171.3898 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) -179.7224 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.1964 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -59.7192 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) -179.852 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 59.4491 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.1896 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -59.1976 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) -179.8965 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 61.4648 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.2462 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -61.4528 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 179.9085 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) 179.9344 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -59.8887 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.7913 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 60.8106 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.8182 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) 179.9973 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 5 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:44 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724940 -0.522024 -0.002758 - 2 6 0 2.993771 0.117174 0.001859 - 3 6 0 0.648237 0.400893 -0.000391 - 4 6 0 -0.646436 -0.400946 0.001289 - 5 8 0 -1.726229 0.518750 0.000170 - 6 6 0 -2.993014 -0.114625 0.000081 - 7 1 0 3.191019 0.608990 0.965064 - 8 1 0 3.058841 0.862859 -0.808106 - 9 1 0 0.686452 1.047437 -0.891425 - 10 1 0 0.683799 1.048338 0.890377 - 11 1 0 -0.685781 -1.046335 0.893333 - 12 1 0 -0.686351 -1.048611 -0.889176 - 13 1 0 -3.128465 -0.740853 0.896021 - 14 1 0 -3.127802 -0.742042 -0.895128 - 15 1 0 -3.744952 0.678596 -0.000759 - 16 1 0 3.748207 -0.657166 -0.156531 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420749 0.000000 - 3 C 1.418122 2.362632 0.000000 - 4 C 2.374468 3.676895 1.522868 0.000000 - 5 O 3.604690 4.737052 2.377389 1.418378 0.000000 - 6 C 4.735512 5.991271 3.677563 2.363982 1.416301 - 7 H 2.089320 1.099342 2.727847 4.083490 5.011835 - 8 H 2.084653 1.102871 2.583956 3.997674 4.865040 - 9 H 2.081200 2.643306 1.101554 2.161329 2.625925 - 10 H 2.085114 2.644334 1.101779 2.158802 2.623198 - 11 H 2.624777 3.960755 2.161670 1.101734 2.080808 - 12 H 2.622471 3.961855 2.161510 1.101813 2.080602 - 13 H 4.940772 6.246400 4.046062 2.660179 2.086963 - 14 H 4.939012 6.246318 4.045408 2.660280 2.086998 - 15 H 5.600108 6.762070 4.401957 3.281191 2.025042 - 16 H 2.033598 1.092641 3.279281 4.404934 5.601498 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.300561 0.000000 - 8 H 6.183332 1.796121 0.000000 - 9 H 3.960258 3.148276 2.381017 0.000000 - 10 H 3.957785 2.546519 2.925760 1.781804 0.000000 - 11 H 2.643730 4.216020 4.534546 3.074454 2.502681 - 12 H 2.642688 4.606500 4.205562 2.505596 3.072672 - 13 H 1.101461 6.462408 6.615036 4.576739 4.211246 - 14 H 1.101462 6.724069 6.392013 4.213168 4.574034 - 15 H 1.092983 7.003239 6.854003 4.535049 4.532623 - 16 H 6.764831 1.780894 1.791717 3.580515 3.659967 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782511 0.000000 - 13 H 2.461713 3.040652 0.000000 - 14 H 3.042146 2.460631 1.791150 0.000000 - 15 H 3.623992 3.623199 1.788604 1.788570 0.000000 - 16 H 4.573174 4.511685 6.957261 6.916085 7.612881 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724940 -0.522024 -0.002758 - 2 6 0 2.993771 0.117174 0.001859 - 3 6 0 0.648237 0.400893 -0.000391 - 4 6 0 -0.646436 -0.400946 0.001289 - 5 8 0 -1.726229 0.518750 0.000170 - 6 6 0 -2.993014 -0.114625 0.000081 - 7 1 0 3.191019 0.608990 0.965064 - 8 1 0 3.058841 0.862859 -0.808106 - 9 1 0 0.686452 1.047437 -0.891425 - 10 1 0 0.683799 1.048338 0.890377 - 11 1 0 -0.685781 -1.046335 0.893333 - 12 1 0 -0.686351 -1.048611 -0.889176 - 13 1 0 -3.128465 -0.740853 0.896021 - 14 1 0 -3.127802 -0.742042 -0.895128 - 15 1 0 -3.744952 0.678596 -0.000759 - 16 1 0 3.748207 -0.657166 -0.156531 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9242791 1.2744796 1.2315373 - Leave Link 202 at Thu Mar 14 22:23:44 2024, MaxMem= 6442450944 cpu: 0.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.5590991750 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:45 2024, MaxMem= 6442450944 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.87D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:45 2024, MaxMem= 6442450944 cpu: 5.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:45 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.877318479606 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Thu Mar 14 22:23:45 2024, MaxMem= 6442450944 cpu: 11.4 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.736333358093 - DIIS: error= 3.04D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.736333358093 IErMin= 1 ErrMin= 3.04D-02 - ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01 - IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.280 Goal= None Shift= 0.000 - GapD= 0.280 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=6.44D-03 MaxDP=1.02D-01 OVMax= 1.50D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.13D-03 CP: 9.71D-01 - E= -308.794476360717 Delta-E= -0.058143002625 Rises=F Damp=T - DIIS: error= 7.32D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.794476360717 IErMin= 2 ErrMin= 7.32D-03 - ErrMax= 7.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.30D-01 - IDIUse=3 WtCom= 9.27D-01 WtEn= 7.32D-02 - Coeff-Com: 0.781D-01 0.922D+00 - Coeff-En: 0.117D+00 0.883D+00 - Coeff: 0.810D-01 0.919D+00 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=1.62D-03 MaxDP=2.76D-02 DE=-5.81D-02 OVMax= 9.49D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.59D-03 CP: 9.69D-01 8.88D-01 - E= -308.866615201338 Delta-E= -0.072138840620 Rises=F Damp=F - DIIS: error= 6.03D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.866615201338 IErMin= 3 ErrMin= 6.03D-03 - ErrMax= 6.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 1.00D-02 - IDIUse=3 WtCom= 9.40D-01 WtEn= 6.03D-02 - Coeff-Com: -0.190D-01 0.423D+00 0.596D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.179D-01 0.397D+00 0.621D+00 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=6.06D-04 MaxDP=1.48D-02 DE=-7.21D-02 OVMax= 1.64D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.54D-04 CP: 9.70D-01 9.31D-01 7.62D-01 - E= -308.869931271625 Delta-E= -0.003316070287 Rises=F Damp=F - DIIS: error= 2.80D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.869931271625 IErMin= 4 ErrMin= 2.80D-03 - ErrMax= 2.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 5.99D-03 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.80D-02 - Coeff-Com: -0.171D-01 0.101D+00 0.357D+00 0.559D+00 - Coeff-En: 0.000D+00 0.000D+00 0.212D+00 0.788D+00 - Coeff: -0.166D-01 0.981D-01 0.353D+00 0.566D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.27D-04 MaxDP=5.04D-03 DE=-3.32D-03 OVMax= 5.42D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.21D-04 CP: 9.69D-01 9.42D-01 7.87D-01 5.95D-01 - E= -308.871084154320 Delta-E= -0.001152882696 Rises=F Damp=F - DIIS: error= 2.62D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.871084154320 IErMin= 5 ErrMin= 2.62D-04 - ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.55D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 - Coeff-Com: -0.281D-02 0.534D-02 0.669D-01 0.160D+00 0.770D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.280D-02 0.533D-02 0.668D-01 0.160D+00 0.771D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.01D-05 MaxDP=9.49D-04 DE=-1.15D-03 OVMax= 6.76D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.55D-05 CP: 9.69D-01 9.39D-01 7.99D-01 6.35D-01 8.12D-01 - E= -308.871095080783 Delta-E= -0.000010926462 Rises=F Damp=F - DIIS: error= 3.72D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.871095080783 IErMin= 6 ErrMin= 3.72D-05 - ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.36D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.567D-03 0.356D-03 0.169D-01 0.435D-01 0.242D+00 0.698D+00 - Coeff: -0.567D-03 0.356D-03 0.169D-01 0.435D-01 0.242D+00 0.698D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.56D-06 MaxDP=1.07D-04 DE=-1.09D-05 OVMax= 1.03D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.65D-06 CP: 9.69D-01 9.39D-01 7.99D-01 6.32D-01 8.28D-01 - CP: 7.75D-01 - E= -308.871095226610 Delta-E= -0.000000145827 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.871095226610 IErMin= 7 ErrMin= 1.87D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 1.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-03-0.164D-03 0.436D-02 0.122D-01 0.742D-01 0.354D+00 - Coeff-Com: 0.556D+00 - Coeff: -0.104D-03-0.164D-03 0.436D-02 0.122D-01 0.742D-01 0.354D+00 - Coeff: 0.556D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=2.90D-05 DE=-1.46D-07 OVMax= 3.71D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.31D-06 CP: 9.69D-01 9.39D-01 7.99D-01 6.33D-01 8.27D-01 - CP: 7.78D-01 7.62D-01 - E= -308.871095260376 Delta-E= -0.000000033767 Rises=F Damp=F - DIIS: error= 2.54D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.871095260376 IErMin= 8 ErrMin= 2.54D-06 - ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 3.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.267D-04-0.101D-03-0.388D-03-0.452D-03-0.121D-02 0.477D-01 - Coeff-Com: 0.189D+00 0.766D+00 - Coeff: 0.267D-04-0.101D-03-0.388D-03-0.452D-03-0.121D-02 0.477D-01 - Coeff: 0.189D+00 0.766D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=6.89D-06 DE=-3.38D-08 OVMax= 7.41D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.13D-07 CP: 9.69D-01 9.39D-01 7.99D-01 6.33D-01 8.27D-01 - CP: 7.89D-01 7.91D-01 8.26D-01 - E= -308.871095261395 Delta-E= -0.000000001019 Rises=F Damp=F - DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.871095261395 IErMin= 9 ErrMin= 1.37D-06 - ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 1.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-04-0.545D-04-0.392D-03-0.690D-03-0.334D-02 0.168D-01 - Coeff-Com: 0.945D-01 0.465D+00 0.429D+00 - Coeff: 0.195D-04-0.545D-04-0.392D-03-0.690D-03-0.334D-02 0.168D-01 - Coeff: 0.945D-01 0.465D+00 0.429D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=2.72D-06 DE=-1.02D-09 OVMax= 3.29D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 7.60D-08 CP: 9.69D-01 9.39D-01 7.99D-01 6.33D-01 8.27D-01 - CP: 7.90D-01 7.93D-01 8.28D-01 6.01D-01 - E= -308.871095261623 Delta-E= -0.000000000227 Rises=F Damp=F - DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.871095261623 IErMin=10 ErrMin= 1.51D-07 - ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 3.18D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.229D-05-0.348D-05-0.734D-04-0.140D-03-0.821D-03-0.245D-03 - Coeff-Com: 0.629D-02 0.520D-01 0.135D+00 0.808D+00 - Coeff: 0.229D-05-0.348D-05-0.734D-04-0.140D-03-0.821D-03-0.245D-03 - Coeff: 0.629D-02 0.520D-01 0.135D+00 0.808D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.92D-08 MaxDP=4.15D-07 DE=-2.27D-10 OVMax= 3.98D-07 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 9.72D-09 CP: 9.69D-01 9.39D-01 7.99D-01 6.33D-01 8.27D-01 - CP: 7.90D-01 7.93D-01 8.35D-01 6.51D-01 9.17D-01 - E= -308.871095261626 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.24D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.871095261626 IErMin=11 ErrMin= 2.24D-08 - ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-14 BMatP= 5.62D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-06 0.778D-06-0.559D-05-0.115D-04-0.823D-04-0.445D-03 - Coeff-Com: -0.734D-03-0.152D-03 0.152D-01 0.146D+00 0.840D+00 - Coeff: -0.118D-06 0.778D-06-0.559D-05-0.115D-04-0.823D-04-0.445D-03 - Coeff: -0.734D-03-0.152D-03 0.152D-01 0.146D+00 0.840D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.22D-09 MaxDP=3.58D-08 DE=-3.30D-12 OVMax= 5.01D-08 - - SCF Done: E(RB3LYP) = -308.871095262 A.U. after 11 cycles - NFock= 11 Conv=0.22D-08 -V/T= 2.0095 - KE= 3.059719119277D+02 PE=-1.223557459654D+03 EE= 3.571553532900D+02 - Leave Link 502 at Thu Mar 14 22:23:49 2024, MaxMem= 6442450944 cpu: 94.3 elap: 3.4 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16205 -19.16186 -10.23586 -10.23560 -10.23406 - Alpha occ. eigenvalues -- -10.23372 -1.04472 -1.03559 -0.76949 -0.70030 - Alpha occ. eigenvalues -- -0.65182 -0.61010 -0.50502 -0.50116 -0.47951 - Alpha occ. eigenvalues -- -0.46226 -0.45844 -0.43372 -0.42126 -0.37106 - Alpha occ. eigenvalues -- -0.36659 -0.33170 -0.32423 -0.26896 -0.26249 - Alpha virt. eigenvalues -- 0.01356 0.01548 0.03252 0.03511 0.03670 - Alpha virt. eigenvalues -- 0.03995 0.05479 0.05976 0.07941 0.08100 - Alpha virt. eigenvalues -- 0.09592 0.09653 0.10423 0.12149 0.13807 - Alpha virt. eigenvalues -- 0.14621 0.18543 0.19379 0.20289 0.20887 - Alpha virt. eigenvalues -- 0.21303 0.22406 0.22574 0.22689 0.24266 - Alpha virt. eigenvalues -- 0.24653 0.25589 0.26758 0.28000 0.28324 - Alpha virt. eigenvalues -- 0.29852 0.30588 0.31087 0.32678 0.32796 - Alpha virt. eigenvalues -- 0.38488 0.39549 0.40632 0.41490 0.60403 - Alpha virt. eigenvalues -- 0.64433 0.64828 0.66311 0.67636 0.68642 - Alpha virt. eigenvalues -- 0.69102 0.75066 0.76889 0.83438 0.84786 - Alpha virt. eigenvalues -- 0.86624 0.87071 0.90827 0.94816 0.96497 - Alpha virt. eigenvalues -- 0.99170 1.01156 1.02735 1.04081 1.08751 - Alpha virt. eigenvalues -- 1.09299 1.20348 1.22836 1.23785 1.25952 - Alpha virt. eigenvalues -- 1.27631 1.27828 1.37862 1.41694 1.44855 - Alpha virt. eigenvalues -- 1.47452 1.49228 1.51102 1.51808 1.54283 - Alpha virt. eigenvalues -- 1.61278 1.68749 1.81919 1.85308 1.91093 - Alpha virt. eigenvalues -- 1.91561 2.00322 2.02731 2.06055 2.07893 - Alpha virt. eigenvalues -- 2.11342 2.12189 2.16752 2.20043 2.20209 - Alpha virt. eigenvalues -- 2.21854 2.26868 2.31349 2.33358 2.37655 - Alpha virt. eigenvalues -- 2.49810 2.52837 2.65097 2.72266 2.77336 - Alpha virt. eigenvalues -- 2.84442 3.00612 3.01392 4.17988 4.24536 - Alpha virt. eigenvalues -- 4.32249 4.34118 4.34653 4.54338 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.383421 0.118984 0.132010 -0.026156 0.004046 0.004164 - 2 C 0.118984 5.201948 -0.149664 0.009373 0.004021 0.000382 - 3 C 0.132010 -0.149664 5.432544 0.123971 -0.025268 0.008501 - 4 C -0.026156 0.009373 0.123971 5.428462 0.132600 -0.150770 - 5 O 0.004046 0.004021 -0.025268 0.132600 8.384580 0.119298 - 6 C 0.004164 0.000382 0.008501 -0.150770 0.119298 5.202340 - 7 H -0.050528 0.391235 -0.012638 0.004109 -0.000000 0.000053 - 8 H -0.048076 0.393832 -0.019168 0.005104 0.000005 0.000135 - 9 H -0.054851 -0.011473 0.408807 -0.048540 0.002638 -0.000240 - 10 H -0.056639 -0.004288 0.409390 -0.052845 0.002613 -0.000391 - 11 H 0.002675 -0.001068 -0.051512 0.411092 -0.056322 -0.007774 - 12 H 0.002617 0.000278 -0.049820 0.407944 -0.056268 -0.007780 - 13 H -0.000003 0.000095 0.004513 -0.016253 -0.049390 0.392546 - 14 H 0.000003 0.000089 0.004500 -0.016249 -0.049336 0.392527 - 15 H 0.000009 -0.000107 -0.006396 0.016341 -0.055838 0.396804 - 16 H -0.054634 0.395975 0.015907 -0.006315 0.000008 -0.000104 - 7 8 9 10 11 12 - 1 O -0.050528 -0.048076 -0.054851 -0.056639 0.002675 0.002617 - 2 C 0.391235 0.393832 -0.011473 -0.004288 -0.001068 0.000278 - 3 C -0.012638 -0.019168 0.408807 0.409390 -0.051512 -0.049820 - 4 C 0.004109 0.005104 -0.048540 -0.052845 0.411092 0.407944 - 5 O -0.000000 0.000005 0.002638 0.002613 -0.056322 -0.056268 - 6 C 0.000053 0.000135 -0.000240 -0.000391 -0.007774 -0.007780 - 7 H 0.556740 -0.047103 -0.001889 0.007771 -0.000006 -0.000002 - 8 H -0.047103 0.558456 0.010380 -0.002618 0.000000 -0.000018 - 9 H -0.001889 0.010380 0.565016 -0.052600 0.004457 -0.007268 - 10 H 0.007771 -0.002618 -0.052600 0.566387 -0.007294 0.004506 - 11 H -0.000006 0.000000 0.004457 -0.007294 0.565515 -0.052287 - 12 H -0.000002 -0.000018 -0.007268 0.004506 -0.052287 0.565677 - 13 H 0.000000 -0.000000 -0.000001 -0.000012 0.009253 -0.002260 - 14 H -0.000000 0.000000 -0.000013 -0.000001 -0.002258 0.009265 - 15 H 0.000000 0.000000 0.000006 0.000006 -0.000172 -0.000171 - 16 H -0.032080 -0.028249 -0.000066 -0.000239 0.000005 0.000007 - 13 14 15 16 - 1 O -0.000003 0.000003 0.000009 -0.054634 - 2 C 0.000095 0.000089 -0.000107 0.395975 - 3 C 0.004513 0.004500 -0.006396 0.015907 - 4 C -0.016253 -0.016249 0.016341 -0.006315 - 5 O -0.049390 -0.049336 -0.055838 0.000008 - 6 C 0.392546 0.392527 0.396804 -0.000104 - 7 H 0.000000 -0.000000 0.000000 -0.032080 - 8 H -0.000000 0.000000 0.000000 -0.028249 - 9 H -0.000001 -0.000013 0.000006 -0.000066 - 10 H -0.000012 -0.000001 0.000006 -0.000239 - 11 H 0.009253 -0.002258 -0.000172 0.000005 - 12 H -0.002260 0.009265 -0.000171 0.000007 - 13 H 0.559720 -0.048618 -0.029754 0.000000 - 14 H -0.048618 0.559672 -0.029760 0.000000 - 15 H -0.029754 -0.029760 0.511140 0.000000 - 16 H 0.000000 0.000000 0.000000 0.511565 - Mulliken charges: - 1 - 1 O -0.357043 - 2 C -0.349610 - 3 C -0.225679 - 4 C -0.221871 - 5 O -0.357388 - 6 C -0.349691 - 7 H 0.184338 - 8 H 0.177319 - 9 H 0.185638 - 10 H 0.186255 - 11 H 0.185695 - 12 H 0.185579 - 13 H 0.180165 - 14 H 0.180179 - 15 H 0.197892 - 16 H 0.198221 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.357043 - 2 C 0.210268 - 3 C 0.146213 - 4 C 0.149403 - 5 O -0.357388 - 6 C 0.208546 - Electronic spatial extent (au): = 974.0644 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0227 Y= 0.0143 Z= -0.0043 Tot= 0.0272 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -31.5483 YY= -41.0467 ZZ= -38.8243 - XY= 4.2860 XZ= -0.0289 YZ= -0.0058 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 5.5915 YY= -3.9069 ZZ= -1.6846 - XY= 4.2860 XZ= -0.0289 YZ= -0.0058 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.3998 YYY= 0.0652 ZZZ= 0.1798 XYY= -0.0692 - XXY= 0.0727 XXZ= -0.1719 XZZ= 0.0917 YZZ= -0.0328 - YYZ= -0.2029 XYZ= 0.0931 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1001.2119 YYYY= -111.2834 ZZZZ= -69.8763 XXXY= -15.2747 - XXXZ= -0.9086 YYYX= -6.7244 YYYZ= -0.1308 ZZZX= 0.6374 - ZZZY= 0.0353 XXYY= -207.5558 XXZZ= -201.4856 YYZZ= -28.9714 - XXYZ= 0.6502 YYXZ= -0.6402 ZZXY= 1.8656 - N-N= 2.515590991750D+02 E-N=-1.223557458279D+03 KE= 3.059719119277D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu Mar 14 22:23:49 2024, MaxMem= 6442450944 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:49 2024, MaxMem= 6442450944 cpu: 4.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:49 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:50 2024, MaxMem= 6442450944 cpu: 21.0 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 8.91235648D-03 5.63782052D-03-1.69796560D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002565856 0.002146424 -0.000753459 - 2 6 -0.002516989 -0.001454905 -0.001495089 - 3 6 -0.001495403 -0.000818639 0.001076369 - 4 6 -0.000051344 0.000206962 -0.000164474 - 5 8 0.000019698 -0.000673441 0.000014396 - 6 6 0.000614730 0.000796423 0.000003797 - 7 1 -0.000698586 0.001673042 0.000618611 - 8 1 0.001074634 -0.000794740 0.001124856 - 9 1 0.000294370 -0.000017461 -0.000167318 - 10 1 0.000476605 -0.000049238 0.000168472 - 11 1 -0.000024052 -0.000051840 0.000061392 - 12 1 0.000006948 -0.000081620 -0.000027708 - 13 1 0.000073164 -0.000076587 0.000026002 - 14 1 0.000081362 -0.000077670 -0.000024895 - 15 1 -0.000098642 -0.000122089 0.000004186 - 16 1 -0.000322351 -0.000604620 -0.000465140 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002565856 RMS 0.000864751 - Leave Link 716 at Thu Mar 14 22:23:50 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002732223 RMS 0.000632361 - Search for a local minimum. - Step number 1 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .63236D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00463 0.01417 0.01449 0.01452 0.01476 - Eigenvalues --- 0.05393 0.05414 0.05980 0.06005 0.10091 - Eigenvalues --- 0.10103 0.10534 0.10563 0.11056 0.11097 - Eigenvalues --- 0.13611 0.13626 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.21974 0.21978 - Eigenvalues --- 0.25000 0.25000 0.30092 0.33367 0.33482 - Eigenvalues --- 0.33486 0.33491 0.33511 0.33521 0.33521 - Eigenvalues --- 0.33755 0.34470 0.34509 0.42348 0.42706 - Eigenvalues --- 0.42744 0.43022 - RFO step: Lambda=-2.46855359D-04 EMin= 4.63448440D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.02351440 RMS(Int)= 0.00051598 - Iteration 2 RMS(Cart)= 0.00053825 RMS(Int)= 0.00000357 - Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000356 - ITry= 1 IFail=0 DXMaxC= 8.01D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68483 -0.00273 0.00000 -0.00645 -0.00645 2.67838 - R2 2.67986 -0.00055 0.00000 -0.00128 -0.00128 2.67858 - R3 2.07746 0.00117 0.00000 0.00345 0.00345 2.08091 - R4 2.08412 -0.00130 0.00000 -0.00389 -0.00389 2.08023 - R5 2.06479 0.00027 0.00000 0.00079 0.00079 2.06558 - R6 2.87780 -0.00049 0.00000 -0.00162 -0.00162 2.87619 - R7 2.08164 0.00014 0.00000 0.00040 0.00040 2.08204 - R8 2.08206 0.00012 0.00000 0.00037 0.00037 2.08243 - R9 2.68035 -0.00062 0.00000 -0.00146 -0.00146 2.67888 - R10 2.08198 0.00008 0.00000 0.00024 0.00024 2.08222 - R11 2.08212 0.00007 0.00000 0.00021 0.00021 2.08233 - R12 2.67642 -0.00083 0.00000 -0.00193 -0.00193 2.67449 - R13 2.08146 0.00006 0.00000 0.00017 0.00017 2.08163 - R14 2.08146 0.00005 0.00000 0.00016 0.00016 2.08162 - R15 2.06544 -0.00002 0.00000 -0.00006 -0.00006 2.06538 - A1 1.96628 0.00152 0.00000 0.00607 0.00607 1.97236 - A2 1.94374 -0.00056 0.00000 -0.00333 -0.00333 1.94041 - A3 1.93317 0.00168 0.00000 0.00984 0.00985 1.94302 - A4 1.87269 -0.00099 0.00000 -0.00577 -0.00576 1.86693 - A5 1.90752 -0.00089 0.00000 -0.00636 -0.00636 1.90117 - A6 1.89671 0.00123 0.00000 0.00894 0.00894 1.90564 - A7 1.90918 -0.00045 0.00000 -0.00324 -0.00323 1.90595 - A8 1.87844 0.00016 0.00000 0.00038 0.00038 1.87881 - A9 1.93295 -0.00023 0.00000 -0.00255 -0.00255 1.93040 - A10 1.93829 -0.00039 0.00000 -0.00371 -0.00371 1.93458 - A11 1.91710 0.00012 0.00000 0.00167 0.00166 1.91877 - A12 1.91342 0.00035 0.00000 0.00336 0.00336 1.91678 - A13 1.88383 -0.00001 0.00000 0.00095 0.00094 1.88477 - A14 1.88158 -0.00057 0.00000 -0.00273 -0.00273 1.87884 - A15 1.91739 0.00015 0.00000 0.00057 0.00056 1.91795 - A16 1.91709 0.00015 0.00000 0.00078 0.00078 1.91787 - A17 1.93188 0.00016 0.00000 0.00033 0.00033 1.93221 - A18 1.93150 0.00019 0.00000 0.00089 0.00089 1.93239 - A19 1.88465 -0.00008 0.00000 0.00020 0.00020 1.88485 - A20 1.97246 -0.00010 0.00000 -0.00040 -0.00040 1.97206 - A21 1.94356 -0.00014 0.00000 -0.00100 -0.00100 1.94256 - A22 1.94361 -0.00015 0.00000 -0.00106 -0.00106 1.94255 - A23 1.86585 0.00032 0.00000 0.00231 0.00231 1.86815 - A24 1.89884 -0.00004 0.00000 -0.00075 -0.00075 1.89809 - A25 1.90566 -0.00000 0.00000 0.00027 0.00027 1.90592 - A26 1.90560 0.00001 0.00000 0.00033 0.00033 1.90593 - D1 1.21822 -0.00117 0.00000 -0.06247 -0.06248 1.15574 - D2 -0.90854 -0.00080 0.00000 -0.05890 -0.05891 -0.96745 - D3 -2.99132 -0.00060 0.00000 -0.05707 -0.05706 -3.04838 - D4 -3.13675 -0.00009 0.00000 -0.00238 -0.00238 -3.13913 - D5 1.05062 -0.00021 0.00000 -0.00315 -0.00315 1.04748 - D6 -1.04230 0.00021 0.00000 -0.00021 -0.00022 -1.04252 - D7 -3.13901 -0.00003 0.00000 0.00062 0.00062 -3.13839 - D8 1.03758 0.00004 0.00000 0.00155 0.00155 1.03913 - D9 -1.03305 -0.00005 0.00000 0.00049 0.00049 -1.03256 - D10 -1.03319 -0.00014 0.00000 -0.00127 -0.00127 -1.03446 - D11 -3.13979 -0.00007 0.00000 -0.00034 -0.00034 -3.14013 - D12 1.07276 -0.00016 0.00000 -0.00140 -0.00140 1.07136 - D13 1.03404 0.00014 0.00000 0.00292 0.00292 1.03696 - D14 -1.07255 0.00020 0.00000 0.00385 0.00385 -1.06870 - D15 3.14000 0.00012 0.00000 0.00279 0.00279 -3.14040 - D16 3.14045 0.00001 0.00000 0.00053 0.00053 3.14097 - D17 -1.04526 -0.00007 0.00000 -0.00029 -0.00029 -1.04554 - D18 1.04356 0.00007 0.00000 0.00075 0.00075 1.04431 - D19 1.06135 -0.00012 0.00000 -0.00117 -0.00117 1.06018 - D20 -1.06148 0.00012 0.00000 0.00124 0.00123 -1.06024 - D21 3.14155 -0.00000 0.00000 0.00001 0.00001 3.14156 - Item Value Threshold Converged? - Maximum Force 0.002732 0.000450 NO - RMS Force 0.000632 0.000300 NO - Maximum Displacement 0.080102 0.001800 NO - RMS Displacement 0.023541 0.001200 NO - Predicted change in Energy=-1.248084D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:50 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724115 -0.516503 -0.011354 - 2 6 0 2.992057 0.116828 -0.003609 - 3 6 0 0.645461 0.402956 0.004387 - 4 6 0 -0.646631 -0.401392 -0.002362 - 5 8 0 -1.725441 0.518194 0.009052 - 6 6 0 -2.991328 -0.114663 0.003297 - 7 1 0 3.164349 0.650561 0.944028 - 8 1 0 3.088906 0.829087 -0.837331 - 9 1 0 0.683410 1.060306 -0.878982 - 10 1 0 0.685222 1.038670 0.903626 - 11 1 0 -0.684471 -1.057388 0.882136 - 12 1 0 -0.686890 -1.038413 -0.900593 - 13 1 0 -3.124012 -0.752205 0.891747 - 14 1 0 -3.125900 -0.732118 -0.898949 - 15 1 0 -3.745050 0.676761 0.012972 - 16 1 0 3.742440 -0.670246 -0.114143 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.417337 0.000000 - 3 C 1.417444 2.363989 0.000000 - 4 C 2.373556 3.675404 1.522012 0.000000 - 5 O 3.601452 4.734558 2.373706 1.417604 0.000000 - 6 C 4.732557 5.987865 3.673440 2.362171 1.415277 - 7 H 2.085441 1.101168 2.699820 4.065196 4.980135 - 8 H 2.086984 1.100810 2.619255 4.020632 4.898056 - 9 H 2.078984 2.643157 1.101767 2.161951 2.623938 - 10 H 2.082079 2.644684 1.101973 2.160654 2.623443 - 11 H 2.625294 3.959821 2.161427 1.101862 2.080469 - 12 H 2.622229 3.959017 2.161410 1.101923 2.080641 - 13 H 4.937154 6.242050 4.041130 2.657051 2.085442 - 14 H 4.935277 6.241133 4.040739 2.657071 2.085433 - 15 H 5.597878 6.760355 4.399048 3.280678 2.025828 - 16 H 2.026780 1.093060 3.279801 4.398718 5.596900 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.273986 0.000000 - 8 H 6.210198 1.791870 0.000000 - 9 H 3.957609 3.105852 2.416942 0.000000 - 10 H 3.956992 2.509648 2.975324 1.782740 0.000000 - 11 H 2.642476 4.211215 4.555626 3.075266 2.503993 - 12 H 2.642114 4.592091 4.212860 2.506554 3.074439 - 13 H 1.101549 6.443134 6.640071 4.573526 4.209233 - 14 H 1.101548 6.698925 6.408195 4.209991 4.572704 - 15 H 1.092951 6.971896 6.888335 4.533645 4.533381 - 16 H 6.757670 1.788419 1.788325 3.596868 3.647305 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782831 0.000000 - 13 H 2.458575 3.038744 0.000000 - 14 H 3.039513 2.458167 1.790810 0.000000 - 15 H 3.623515 3.623363 1.788821 1.788823 0.000000 - 16 H 4.554119 4.513648 6.940224 6.913309 7.608751 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.86D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724234 -0.518062 -0.001476 - 2 6 0 2.992408 0.114848 0.000305 - 3 6 0 0.645915 0.401922 0.000388 - 4 6 0 -0.646478 -0.401967 0.001782 - 5 8 0 -1.724946 0.518088 -0.000682 - 6 6 0 -2.991069 -0.114321 -0.000477 - 7 1 0 3.163221 0.660785 0.941233 - 8 1 0 3.091023 0.816176 -0.842427 - 9 1 0 0.685697 1.047725 -0.891379 - 10 1 0 0.684323 1.049254 0.891360 - 11 1 0 -0.686153 -1.046400 0.894660 - 12 1 0 -0.685387 -1.050591 -0.888167 - 13 1 0 -3.125588 -0.740216 0.895944 - 14 1 0 -3.124276 -0.743399 -0.894862 - 15 1 0 -3.744496 0.677440 -0.002433 - 16 1 0 3.742679 -0.673874 -0.098651 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9594916 1.2759298 1.2330284 - Leave Link 202 at Thu Mar 14 22:23:50 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.7057498864 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:51 2024, MaxMem= 6442450944 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.90D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:51 2024, MaxMem= 6442450944 cpu: 6.9 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:51 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999989 0.004631 0.000225 0.000034 Ang= 0.53 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.877466233942 - Leave Link 401 at Thu Mar 14 22:23:51 2024, MaxMem= 6442450944 cpu: 14.0 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.870582780090 - DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.870582780090 IErMin= 1 ErrMin= 1.21D-03 - ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 3.24D-04 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.662 Goal= None Shift= 0.000 - GapD= 0.662 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.38D-04 MaxDP=6.23D-03 OVMax= 7.41D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.38D-04 CP: 1.00D+00 - E= -308.871262503005 Delta-E= -0.000679722915 Rises=F Damp=F - DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.871262503005 IErMin= 2 ErrMin= 1.41D-04 - ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 3.24D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 - Coeff-Com: -0.917D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.916D-01 0.109D+01 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.88D-05 MaxDP=1.11D-03 DE=-6.80D-04 OVMax= 9.69D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.03D-05 CP: 1.00D+00 1.10D+00 - E= -308.871269910904 Delta-E= -0.000007407899 Rises=F Damp=F - DIIS: error= 3.63D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.871269910904 IErMin= 3 ErrMin= 3.63D-05 - ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 3.22D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.335D-01 0.372D+00 0.662D+00 - Coeff: -0.335D-01 0.372D+00 0.662D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.86D-06 MaxDP=1.91D-04 DE=-7.41D-06 OVMax= 1.47D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 6.71D-06 CP: 1.00D+00 1.10D+00 8.65D-01 - E= -308.871270134790 Delta-E= -0.000000223886 Rises=F Damp=F - DIIS: error= 1.97D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.871270134790 IErMin= 4 ErrMin= 1.97D-05 - ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 3.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.789D-02 0.792D-01 0.364D+00 0.565D+00 - Coeff: -0.789D-02 0.792D-01 0.364D+00 0.565D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.26D-06 MaxDP=7.24D-05 DE=-2.24D-07 OVMax= 5.58D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.12D-06 CP: 1.00D+00 1.10D+00 8.84D-01 9.17D-01 - E= -308.871270207094 Delta-E= -0.000000072304 Rises=F Damp=F - DIIS: error= 6.06D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.871270207094 IErMin= 5 ErrMin= 6.06D-06 - ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 1.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.454D-03 0.437D-03 0.116D+00 0.283D+00 0.601D+00 - Coeff: -0.454D-03 0.437D-03 0.116D+00 0.283D+00 0.601D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=9.95D-07 MaxDP=2.83D-05 DE=-7.23D-08 OVMax= 1.90D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 6.66D-07 CP: 1.00D+00 1.10D+00 9.04D-01 9.07D-01 7.94D-01 - E= -308.871270212835 Delta-E= -0.000000005741 Rises=F Damp=F - DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.871270212835 IErMin= 6 ErrMin= 2.11D-06 - ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 8.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.327D-03-0.550D-02 0.335D-01 0.104D+00 0.310D+00 0.558D+00 - Coeff: 0.327D-03-0.550D-02 0.335D-01 0.104D+00 0.310D+00 0.558D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.64D-07 MaxDP=5.69D-06 DE=-5.74D-09 OVMax= 5.23D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.25D-07 CP: 1.00D+00 1.10D+00 9.07D-01 9.08D-01 8.05D-01 - CP: 8.84D-01 - E= -308.871270213436 Delta-E= -0.000000000601 Rises=F Damp=F - DIIS: error= 3.11D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.871270213436 IErMin= 7 ErrMin= 3.11D-07 - ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 6.99D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D-03-0.203D-02 0.577D-02 0.214D-01 0.747D-01 0.204D+00 - Coeff-Com: 0.696D+00 - Coeff: 0.141D-03-0.203D-02 0.577D-02 0.214D-01 0.747D-01 0.204D+00 - Coeff: 0.696D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.71D-08 MaxDP=9.80D-07 DE=-6.01D-10 OVMax= 1.03D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.24D-08 CP: 1.00D+00 1.10D+00 9.07D-01 9.12D-01 8.14D-01 - CP: 9.07D-01 9.39D-01 - E= -308.871270213449 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.871270213449 IErMin= 8 ErrMin= 1.28D-07 - ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 1.84D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.604D-04-0.840D-03 0.149D-02 0.656D-02 0.255D-01 0.875D-01 - Coeff-Com: 0.404D+00 0.476D+00 - Coeff: 0.604D-04-0.840D-03 0.149D-02 0.656D-02 0.255D-01 0.875D-01 - Coeff: 0.404D+00 0.476D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.49D-08 MaxDP=4.69D-07 DE=-1.34D-11 OVMax= 3.68D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.17D-08 CP: 1.00D+00 1.10D+00 9.07D-01 9.12D-01 8.15D-01 - CP: 9.13D-01 9.59D-01 8.74D-01 - E= -308.871270213453 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.24D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.871270213453 IErMin= 9 ErrMin= 2.24D-08 - ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 4.21D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.687D-05-0.858D-04-0.135D-03-0.120D-03 0.293D-03 0.898D-02 - Coeff-Com: 0.785D-01 0.199D+00 0.714D+00 - Coeff: 0.687D-05-0.858D-04-0.135D-03-0.120D-03 0.293D-03 0.898D-02 - Coeff: 0.785D-01 0.199D+00 0.714D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.94D-09 MaxDP=1.93D-07 DE=-3.87D-12 OVMax= 8.70D-08 - - SCF Done: E(RB3LYP) = -308.871270213 A.U. after 9 cycles - NFock= 9 Conv=0.69D-08 -V/T= 2.0094 - KE= 3.059823688181D+02 PE=-1.223853173249D+03 EE= 3.572937843306D+02 - Leave Link 502 at Thu Mar 14 22:23:54 2024, MaxMem= 6442450944 cpu: 78.0 elap: 2.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:54 2024, MaxMem= 6442450944 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:55 2024, MaxMem= 6442450944 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:55 2024, MaxMem= 6442450944 cpu: 18.9 elap: 0.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 3.63243560D-03 1.73519383D-03-2.45537903D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001082057 0.000639946 -0.000913867 - 2 6 -0.001169602 -0.001329607 0.000578563 - 3 6 -0.000073937 -0.000267403 0.000517829 - 4 6 0.000058452 0.000341728 -0.000038665 - 5 8 -0.000143290 -0.000209223 -0.000011087 - 6 6 0.000251010 0.000207231 0.000005718 - 7 1 0.000048200 0.000559082 -0.000087068 - 8 1 0.000128353 0.000089716 -0.000295394 - 9 1 -0.000113716 0.000081425 0.000005791 - 10 1 0.000068126 -0.000005436 0.000022479 - 11 1 -0.000001622 -0.000043305 0.000002757 - 12 1 0.000008527 -0.000013688 0.000012619 - 13 1 -0.000075096 -0.000050103 0.000022371 - 14 1 -0.000074702 -0.000049263 -0.000021660 - 15 1 -0.000008235 -0.000029971 0.000000253 - 16 1 0.000015475 0.000078870 0.000199360 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001329607 RMS 0.000383214 - Leave Link 716 at Thu Mar 14 22:23:55 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001141518 RMS 0.000210316 - Search for a local minimum. - Step number 2 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21032D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - DE= -1.75D-04 DEPred=-1.25D-04 R= 1.40D+00 - TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1647D-01 - Trust test= 1.40D+00 RLast= 1.05D-01 DXMaxT set to 3.16D-01 - ITU= 1 0 - Eigenvalues --- 0.00464 0.00701 0.01449 0.01452 0.01476 - Eigenvalues --- 0.05408 0.05413 0.05977 0.06034 0.10032 - Eigenvalues --- 0.10124 0.10505 0.10552 0.11081 0.11159 - Eigenvalues --- 0.13589 0.13614 0.15874 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.18077 0.21965 0.22275 - Eigenvalues --- 0.24952 0.25570 0.30099 0.33480 0.33483 - Eigenvalues --- 0.33489 0.33504 0.33517 0.33521 0.33606 - Eigenvalues --- 0.34403 0.34470 0.35104 0.41106 0.42717 - Eigenvalues --- 0.42886 0.43278 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 - RFO step: Lambda=-1.37815110D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.75D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1723624243D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 2.65D-03 Info= 0 Equed=N FErr= 6.78D-15 BErr= 4.99D-17 - DidBck=F Rises=F RFO-DIIS coefs: 2.28999 -1.28999 - Iteration 1 RMS(Cart)= 0.03129735 RMS(Int)= 0.00089658 - Iteration 2 RMS(Cart)= 0.00093679 RMS(Int)= 0.00000469 - Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000466 - ITry= 1 IFail=0 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.67838 -0.00114 -0.00832 0.00197 -0.00635 2.67203 - R2 2.67858 0.00006 -0.00165 0.00155 -0.00010 2.67848 - R3 2.08091 0.00020 0.00445 -0.00249 0.00196 2.08287 - R4 2.08023 0.00029 -0.00502 0.00547 0.00045 2.08068 - R5 2.06558 -0.00007 0.00102 -0.00114 -0.00011 2.06547 - R6 2.87619 -0.00009 -0.00209 0.00112 -0.00097 2.87522 - R7 2.08204 0.00004 0.00052 -0.00021 0.00031 2.08235 - R8 2.08243 0.00002 0.00047 -0.00028 0.00019 2.08262 - R9 2.67888 -0.00005 -0.00189 0.00130 -0.00058 2.67830 - R10 2.08222 0.00003 0.00031 -0.00010 0.00021 2.08243 - R11 2.08233 -0.00000 0.00027 -0.00023 0.00004 2.08238 - R12 2.67449 -0.00012 -0.00250 0.00150 -0.00099 2.67350 - R13 2.08163 0.00006 0.00021 0.00012 0.00033 2.08196 - R14 2.08162 0.00005 0.00021 0.00011 0.00032 2.08195 - R15 2.06538 -0.00002 -0.00008 -0.00002 -0.00010 2.06528 - A1 1.97236 0.00014 0.00783 -0.00521 0.00262 1.97498 - A2 1.94041 0.00033 -0.00429 0.00693 0.00264 1.94306 - A3 1.94302 -0.00009 0.01271 -0.01147 0.00125 1.94427 - A4 1.86693 0.00012 -0.00743 0.00758 0.00016 1.86709 - A5 1.90117 -0.00030 -0.00820 0.00252 -0.00566 1.89550 - A6 1.90564 0.00000 0.01153 -0.00811 0.00342 1.90906 - A7 1.90595 -0.00006 -0.00416 0.00249 -0.00166 1.90429 - A8 1.87881 0.00008 0.00049 0.00045 0.00094 1.87975 - A9 1.93040 0.00009 -0.00329 0.00477 0.00148 1.93188 - A10 1.93458 -0.00011 -0.00478 0.00211 -0.00267 1.93191 - A11 1.91877 -0.00011 0.00215 -0.00267 -0.00053 1.91824 - A12 1.91678 0.00005 0.00434 -0.00323 0.00111 1.91788 - A13 1.88477 -0.00000 0.00121 -0.00151 -0.00031 1.88445 - A14 1.87884 0.00013 -0.00353 0.00396 0.00043 1.87927 - A15 1.91795 -0.00002 0.00073 -0.00066 0.00007 1.91802 - A16 1.91787 -0.00003 0.00100 -0.00111 -0.00011 1.91776 - A17 1.93221 -0.00004 0.00043 -0.00039 0.00004 1.93226 - A18 1.93239 -0.00003 0.00115 -0.00101 0.00014 1.93254 - A19 1.88485 -0.00001 0.00025 -0.00083 -0.00057 1.88428 - A20 1.97206 0.00017 -0.00051 0.00160 0.00108 1.97314 - A21 1.94256 0.00009 -0.00129 0.00200 0.00071 1.94327 - A22 1.94255 0.00009 -0.00137 0.00207 0.00070 1.94325 - A23 1.86815 -0.00000 0.00298 -0.00242 0.00056 1.86871 - A24 1.89809 -0.00007 -0.00097 0.00010 -0.00087 1.89722 - A25 1.90592 -0.00005 0.00035 -0.00092 -0.00057 1.90535 - A26 1.90593 -0.00005 0.00042 -0.00097 -0.00054 1.90539 - D1 1.15574 -0.00069 -0.08060 -0.00232 -0.08293 1.07281 - D2 -0.96745 -0.00048 -0.07599 -0.00240 -0.07839 -1.04584 - D3 -3.04838 -0.00043 -0.07361 -0.00359 -0.07718 -3.12556 - D4 -3.13913 -0.00004 -0.00307 0.00125 -0.00182 -3.14094 - D5 1.04748 -0.00001 -0.00406 0.00143 -0.00262 1.04486 - D6 -1.04252 0.00001 -0.00028 -0.00117 -0.00146 -1.04397 - D7 -3.13839 -0.00005 0.00080 -0.00235 -0.00155 -3.13994 - D8 1.03913 -0.00007 0.00200 -0.00391 -0.00191 1.03723 - D9 -1.03256 -0.00003 0.00063 -0.00181 -0.00118 -1.03374 - D10 -1.03446 0.00005 -0.00164 0.00215 0.00050 -1.03396 - D11 -3.14013 0.00003 -0.00044 0.00059 0.00015 -3.13998 - D12 1.07136 0.00007 -0.00181 0.00269 0.00088 1.07224 - D13 1.03696 0.00000 0.00377 -0.00330 0.00047 1.03743 - D14 -1.06870 -0.00002 0.00497 -0.00485 0.00012 -1.06858 - D15 -3.14040 0.00002 0.00360 -0.00276 0.00085 -3.13955 - D16 3.14097 -0.00000 0.00068 -0.00004 0.00064 -3.14157 - D17 -1.04554 0.00003 -0.00037 0.00139 0.00102 -1.04452 - D18 1.04431 -0.00002 0.00097 -0.00055 0.00042 1.04473 - D19 1.06018 0.00002 -0.00151 0.00146 -0.00005 1.06013 - D20 -1.06024 -0.00001 0.00159 -0.00150 0.00009 -1.06016 - D21 3.14156 -0.00000 0.00002 -0.00001 0.00000 3.14156 - Item Value Threshold Converged? - Maximum Force 0.001142 0.000450 NO - RMS Force 0.000210 0.000300 YES - Maximum Displacement 0.118423 0.001800 NO - RMS Displacement 0.031354 0.001200 NO - Predicted change in Energy=-7.020157D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:56 2024, MaxMem= 6442450944 cpu: 3.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724982 -0.514528 -0.021923 - 2 6 0 2.990816 0.115393 -0.008046 - 3 6 0 0.645287 0.403212 0.009773 - 4 6 0 -0.646165 -0.401018 -0.008277 - 5 8 0 -1.725358 0.517244 0.021202 - 6 6 0 -2.991026 -0.114763 0.007920 - 7 1 0 3.134724 0.705837 0.911478 - 8 1 0 3.118037 0.780606 -0.876157 - 9 1 0 0.680525 1.076031 -0.862196 - 10 1 0 0.688007 1.023417 0.919764 - 11 1 0 -0.681947 -1.072584 0.864684 - 12 1 0 -0.687788 -1.022675 -0.917174 - 13 1 0 -3.122495 -0.767438 0.885717 - 14 1 0 -3.128730 -0.717291 -0.904100 - 15 1 0 -3.744826 0.676187 0.032730 - 16 1 0 3.742192 -0.677194 -0.051476 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.413977 0.000000 - 3 C 1.417390 2.363190 0.000000 - 4 C 2.373901 3.673460 1.521499 0.000000 - 5 O 3.601563 4.733353 2.373413 1.417297 0.000000 - 6 C 4.733015 5.986289 3.673020 2.362325 1.414753 - 7 H 2.085162 1.102206 2.664949 4.045515 4.944548 - 8 H 2.085112 1.101049 2.653637 4.039637 4.932858 - 9 H 2.080103 2.643832 1.101933 2.161239 2.623148 - 10 H 2.080233 2.643534 1.102073 2.161085 2.624491 - 11 H 2.625034 3.957541 2.161110 1.101972 2.080317 - 12 H 2.623194 3.956494 2.160897 1.101946 2.080493 - 13 H 4.938198 6.241055 4.041519 2.658138 2.085614 - 14 H 4.937394 6.240602 4.041521 2.658130 2.085596 - 15 H 5.598177 6.759070 4.398651 3.280816 2.025747 - 16 H 2.023974 1.092999 3.280526 4.397251 5.596969 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.246168 0.000000 - 8 H 6.237302 1.789276 0.000000 - 9 H 3.956687 3.050584 2.455390 0.000000 - 10 H 3.957549 2.467256 3.031392 1.782753 0.000000 - 11 H 2.642596 4.210931 4.572167 3.074897 2.504601 - 12 H 2.642917 4.576387 4.211628 2.505967 3.074679 - 13 H 1.101724 6.428374 6.666699 4.573460 4.210492 - 14 H 1.101718 6.674763 6.423906 4.210484 4.574279 - 15 H 1.092901 6.935509 6.923574 4.532604 4.534028 - 16 H 6.756928 1.791388 1.787413 3.620065 3.628145 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782567 0.000000 - 13 H 2.459641 3.040289 0.000000 - 14 H 3.039996 2.460005 1.790529 0.000000 - 15 H 3.623752 3.624077 1.788557 1.788576 0.000000 - 16 H 4.535271 4.526976 6.928954 6.923737 7.608822 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.33D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.725057 -0.516412 -0.000296 - 2 6 0 2.991114 0.113215 -0.000040 - 3 6 0 0.645664 0.402232 0.000333 - 4 6 0 -0.646073 -0.401742 0.000919 - 5 8 0 -1.724955 0.517356 -0.000682 - 6 6 0 -2.990849 -0.114338 -0.000280 - 7 1 0 3.131771 0.730320 0.902320 - 8 1 0 3.121955 0.752642 -0.886789 - 9 1 0 0.684541 1.049179 -0.890849 - 10 1 0 0.685184 1.048840 0.891904 - 11 1 0 -0.685497 -1.047408 0.893053 - 12 1 0 -0.684501 -1.049771 -0.889512 - 13 1 0 -3.125970 -0.740947 0.895766 - 14 1 0 -3.125337 -0.743304 -0.894762 - 15 1 0 -3.744381 0.677256 -0.001567 - 16 1 0 3.742291 -0.680560 -0.017328 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9874217 1.2761928 1.2333587 - Leave Link 202 at Thu Mar 14 22:23:56 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.7703050819 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:56 2024, MaxMem= 6442450944 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.90D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:56 2024, MaxMem= 6442450944 cpu: 7.1 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:56 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999984 0.005691 0.000227 -0.000017 Ang= 0.65 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.877456193313 - Leave Link 401 at Thu Mar 14 22:23:57 2024, MaxMem= 6442450944 cpu: 12.4 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.870138008766 - DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.870138008766 IErMin= 1 ErrMin= 1.83D-03 - ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-04 BMatP= 5.68D-04 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.662 Goal= None Shift= 0.000 - GapD= 0.662 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.83D-04 MaxDP=8.47D-03 OVMax= 9.87D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.83D-04 CP: 1.00D+00 - E= -308.871332696205 Delta-E= -0.001194687439 Rises=F Damp=F - DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.871332696205 IErMin= 2 ErrMin= 1.97D-04 - ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 5.68D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 - Coeff-Com: -0.931D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.930D-01 0.109D+01 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.75D-05 MaxDP=1.26D-03 DE=-1.19D-03 OVMax= 1.29D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.58D-05 CP: 1.00D+00 1.11D+00 - E= -308.871345428190 Delta-E= -0.000012731985 Rises=F Damp=F - DIIS: error= 5.78D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.871345428190 IErMin= 3 ErrMin= 5.78D-05 - ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 5.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.425D-01 0.474D+00 0.568D+00 - Coeff: -0.425D-01 0.474D+00 0.568D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=8.89D-06 MaxDP=2.54D-04 DE=-1.27D-05 OVMax= 1.97D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 8.27D-06 CP: 1.00D+00 1.11D+00 9.10D-01 - E= -308.871346087513 Delta-E= -0.000000659323 Rises=F Damp=F - DIIS: error= 2.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.871346087513 IErMin= 4 ErrMin= 2.70D-05 - ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.04D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-02 0.803D-01 0.320D+00 0.607D+00 - Coeff: -0.799D-02 0.803D-01 0.320D+00 0.607D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.54D-06 MaxDP=1.04D-04 DE=-6.59D-07 OVMax= 8.72D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.38D-06 CP: 1.00D+00 1.11D+00 9.23D-01 8.88D-01 - E= -308.871346240098 Delta-E= -0.000000152584 Rises=F Damp=F - DIIS: error= 5.69D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.871346240098 IErMin= 5 ErrMin= 5.69D-06 - ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.22D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.577D-03 0.181D-02 0.103D+00 0.282D+00 0.614D+00 - Coeff: -0.577D-03 0.181D-02 0.103D+00 0.282D+00 0.614D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.36D-06 MaxDP=3.78D-05 DE=-1.53D-07 OVMax= 2.55D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 9.01D-07 CP: 1.00D+00 1.11D+00 9.44D-01 8.95D-01 7.92D-01 - E= -308.871346250283 Delta-E= -0.000000010185 Rises=F Damp=F - DIIS: error= 1.90D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.871346250283 IErMin= 6 ErrMin= 1.90D-06 - ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-10 BMatP= 1.21D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.337D-03-0.534D-02 0.249D-01 0.886D-01 0.288D+00 0.604D+00 - Coeff: 0.337D-03-0.534D-02 0.249D-01 0.886D-01 0.288D+00 0.604D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.52D-07 MaxDP=9.89D-06 DE=-1.02D-08 OVMax= 6.04D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.97D-07 CP: 1.00D+00 1.11D+00 9.49D-01 8.94D-01 7.99D-01 - CP: 9.30D-01 - E= -308.871346251107 Delta-E= -0.000000000825 Rises=F Damp=F - DIIS: error= 4.63D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.871346251107 IErMin= 7 ErrMin= 4.63D-07 - ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 9.18D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.184D-03-0.261D-02 0.659D-02 0.277D-01 0.103D+00 0.287D+00 - Coeff-Com: 0.578D+00 - Coeff: 0.184D-03-0.261D-02 0.659D-02 0.277D-01 0.103D+00 0.287D+00 - Coeff: 0.578D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.64D-08 MaxDP=2.08D-06 DE=-8.25D-10 OVMax= 1.80D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.31D-08 CP: 1.00D+00 1.11D+00 9.49D-01 8.97D-01 8.06D-01 - CP: 9.53D-01 9.52D-01 - E= -308.871346251143 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 2.01D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.871346251143 IErMin= 8 ErrMin= 2.01D-07 - ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 6.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.649D-04-0.894D-03 0.119D-02 0.657D-02 0.284D-01 0.101D+00 - Coeff-Com: 0.338D+00 0.525D+00 - Coeff: 0.649D-04-0.894D-03 0.119D-02 0.657D-02 0.284D-01 0.101D+00 - Coeff: 0.338D+00 0.525D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.62D-08 MaxDP=6.45D-07 DE=-3.58D-11 OVMax= 5.76D-07 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.86D-08 CP: 1.00D+00 1.11D+00 9.49D-01 8.97D-01 8.09D-01 - CP: 9.63D-01 9.61D-01 8.11D-01 - E= -308.871346251155 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 2.66D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.871346251155 IErMin= 9 ErrMin= 2.66D-08 - ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 1.02D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-04-0.147D-03-0.261D-05 0.496D-03 0.321D-02 0.171D-01 - Coeff-Com: 0.808D-01 0.177D+00 0.721D+00 - Coeff: 0.111D-04-0.147D-03-0.261D-05 0.496D-03 0.321D-02 0.171D-01 - Coeff: 0.808D-01 0.177D+00 0.721D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=8.25D-09 MaxDP=2.43D-07 DE=-1.15D-11 OVMax= 8.63D-08 - - SCF Done: E(RB3LYP) = -308.871346251 A.U. after 9 cycles - NFock= 9 Conv=0.83D-08 -V/T= 2.0094 - KE= 3.059867598056D+02 PE=-1.223978028342D+03 EE= 3.573496172037D+02 - Leave Link 502 at Thu Mar 14 22:23:59 2024, MaxMem= 6442450944 cpu: 77.5 elap: 2.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:24:00 2024, MaxMem= 6442450944 cpu: 6.7 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:24:00 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 19.9 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-1.36551307D-03-9.20489694D-04-6.29198419D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000619206 -0.000442198 -0.000219212 - 2 6 0.000226686 0.000294262 0.000385901 - 3 6 0.000349294 0.000220172 0.000197756 - 4 6 -0.000051662 -0.000131844 0.000007834 - 5 8 -0.000005009 0.000113396 -0.000007132 - 6 6 -0.000064237 -0.000165989 -0.000000857 - 7 1 0.000154763 -0.000353471 -0.000151624 - 8 1 -0.000047247 0.000189839 -0.000454210 - 9 1 -0.000039022 0.000006759 0.000008798 - 10 1 -0.000041272 0.000002961 -0.000068786 - 11 1 0.000009745 0.000002952 -0.000015270 - 12 1 -0.000018216 0.000003476 -0.000008028 - 13 1 0.000010294 0.000022129 -0.000005964 - 14 1 0.000007252 0.000021594 0.000005746 - 15 1 0.000016977 0.000049077 -0.000000381 - 16 1 0.000110860 0.000166885 0.000325431 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000619206 RMS 0.000191673 - Leave Link 716 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000531772 RMS 0.000138958 - Search for a local minimum. - Step number 3 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .13896D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -7.60D-05 DEPred=-7.02D-05 R= 1.08D+00 - TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.3224D-01 4.1492D-01 - Trust test= 1.08D+00 RLast= 1.38D-01 DXMaxT set to 4.15D-01 - ITU= 1 1 0 - Eigenvalues --- 0.00464 0.00604 0.01449 0.01452 0.01476 - Eigenvalues --- 0.05405 0.05410 0.05978 0.06031 0.10101 - Eigenvalues --- 0.10118 0.10545 0.10654 0.11084 0.11173 - Eigenvalues --- 0.13597 0.13618 0.15904 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16039 0.18334 0.21995 0.22271 - Eigenvalues --- 0.25034 0.25925 0.30140 0.33480 0.33487 - Eigenvalues --- 0.33490 0.33505 0.33521 0.33522 0.33618 - Eigenvalues --- 0.34458 0.34472 0.35624 0.42593 0.42751 - Eigenvalues --- 0.42908 0.43605 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 - RFO step: Lambda=-6.69736504D-06. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -7.60D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.2646926650D-02 NUsed= 3 OKEnD=T EnDIS=F - InvSVX: RCond= 1.37D-05 Info= 0 Equed=N FErr= 1.99D-13 BErr= 1.07D-16 - DidBck=F Rises=F RFO-DIIS coefs: 1.22035 -0.31820 0.09785 - Iteration 1 RMS(Cart)= 0.00479131 RMS(Int)= 0.00002167 - Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000061 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 - ITry= 1 IFail=0 DXMaxC= 2.10D-02 DCOld= 1.00D+10 DXMaxT= 4.15D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.67203 0.00053 -0.00077 0.00164 0.00087 2.67290 - R2 2.67848 -0.00004 0.00010 -0.00030 -0.00020 2.67828 - R3 2.08287 -0.00030 0.00009 -0.00081 -0.00071 2.08216 - R4 2.08068 0.00047 0.00048 0.00081 0.00129 2.08197 - R5 2.06547 -0.00006 -0.00010 -0.00003 -0.00013 2.06534 - R6 2.87522 0.00013 -0.00006 0.00040 0.00034 2.87556 - R7 2.08235 -0.00000 0.00003 -0.00001 0.00002 2.08237 - R8 2.08262 -0.00006 0.00001 -0.00017 -0.00016 2.08245 - R9 2.67830 0.00005 0.00002 0.00000 0.00002 2.67832 - R10 2.08243 -0.00001 0.00002 -0.00005 -0.00003 2.08240 - R11 2.08238 0.00001 -0.00001 0.00005 0.00004 2.08241 - R12 2.67350 0.00006 -0.00003 0.00002 -0.00001 2.67349 - R13 2.08196 -0.00002 0.00006 -0.00011 -0.00005 2.08191 - R14 2.08195 -0.00002 0.00005 -0.00010 -0.00004 2.08190 - R15 2.06528 0.00002 -0.00002 0.00009 0.00007 2.06536 - A1 1.97498 -0.00042 -0.00002 -0.00142 -0.00144 1.97354 - A2 1.94306 0.00009 0.00091 -0.00066 0.00024 1.94330 - A3 1.94427 -0.00017 -0.00069 0.00063 -0.00006 1.94421 - A4 1.86709 0.00025 0.00060 0.00049 0.00109 1.86818 - A5 1.89550 0.00016 -0.00063 0.00162 0.00099 1.89650 - A6 1.90906 -0.00041 -0.00012 -0.00284 -0.00296 1.90610 - A7 1.90429 0.00008 -0.00005 0.00067 0.00062 1.90491 - A8 1.87975 -0.00010 0.00017 -0.00062 -0.00046 1.87929 - A9 1.93188 0.00006 0.00058 -0.00041 0.00016 1.93204 - A10 1.93191 0.00006 -0.00023 0.00056 0.00033 1.93224 - A11 1.91824 -0.00001 -0.00028 0.00008 -0.00020 1.91804 - A12 1.91788 0.00001 -0.00009 0.00036 0.00028 1.91816 - A13 1.88445 -0.00002 -0.00016 0.00005 -0.00011 1.88435 - A14 1.87927 0.00002 0.00036 -0.00048 -0.00012 1.87915 - A15 1.91802 -0.00001 -0.00004 0.00003 -0.00001 1.91801 - A16 1.91776 0.00001 -0.00010 0.00026 0.00016 1.91791 - A17 1.93226 0.00000 -0.00002 0.00013 0.00010 1.93236 - A18 1.93254 -0.00002 -0.00006 -0.00006 -0.00012 1.93242 - A19 1.88428 0.00000 -0.00015 0.00014 -0.00000 1.88427 - A20 1.97314 -0.00005 0.00028 -0.00054 -0.00026 1.97288 - A21 1.94327 -0.00000 0.00025 -0.00031 -0.00006 1.94321 - A22 1.94325 0.00000 0.00026 -0.00030 -0.00004 1.94321 - A23 1.86871 -0.00007 -0.00010 -0.00028 -0.00038 1.86833 - A24 1.89722 0.00003 -0.00012 0.00034 0.00022 1.89744 - A25 1.90535 0.00002 -0.00015 0.00029 0.00014 1.90549 - A26 1.90539 0.00002 -0.00015 0.00027 0.00012 1.90551 - D1 1.07281 0.00007 -0.01216 0.00163 -0.01053 1.06228 - D2 -1.04584 -0.00008 -0.01151 -0.00042 -0.01193 -1.05777 - D3 -3.12556 -0.00023 -0.01142 -0.00190 -0.01332 -3.13888 - D4 -3.14094 -0.00001 -0.00017 -0.00024 -0.00040 -3.14135 - D5 1.04486 0.00003 -0.00027 0.00030 0.00003 1.04489 - D6 -1.04397 -0.00002 -0.00030 0.00014 -0.00015 -1.04413 - D7 -3.13994 0.00001 -0.00040 0.00002 -0.00038 -3.14033 - D8 1.03723 0.00000 -0.00057 0.00015 -0.00043 1.03680 - D9 -1.03374 0.00000 -0.00031 -0.00020 -0.00051 -1.03425 - D10 -1.03396 0.00001 0.00024 -0.00082 -0.00058 -1.03455 - D11 -3.13998 0.00000 0.00007 -0.00069 -0.00063 -3.14061 - D12 1.07224 0.00000 0.00033 -0.00104 -0.00071 1.07153 - D13 1.03743 -0.00001 -0.00018 -0.00049 -0.00067 1.03676 - D14 -1.06858 -0.00002 -0.00035 -0.00036 -0.00071 -1.06930 - D15 -3.13955 -0.00002 -0.00009 -0.00071 -0.00079 -3.14035 - D16 -3.14157 0.00001 0.00009 0.00007 0.00016 -3.14141 - D17 -1.04452 0.00000 0.00025 -0.00013 0.00013 -1.04440 - D18 1.04473 -0.00001 0.00002 0.00009 0.00011 1.04485 - D19 1.06013 0.00002 0.00010 -0.00000 0.00010 1.06023 - D20 -1.06016 -0.00002 -0.00010 -0.00001 -0.00011 -1.06027 - D21 3.14156 0.00000 -0.00000 0.00001 0.00000 3.14157 - Item Value Threshold Converged? - Maximum Force 0.000532 0.000450 NO - RMS Force 0.000139 0.000300 YES - Maximum Displacement 0.020979 0.001800 NO - RMS Displacement 0.004791 0.001200 NO - Predicted change in Energy=-3.324445D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724527 -0.515478 -0.023618 - 2 6 0 2.990273 0.115637 -0.008886 - 3 6 0 0.645506 0.402805 0.010512 - 4 6 0 -0.646250 -0.401236 -0.009292 - 5 8 0 -1.725163 0.517271 0.023133 - 6 6 0 -2.990857 -0.114653 0.008769 - 7 1 0 3.130018 0.712730 0.906526 - 8 1 0 3.121349 0.773899 -0.882571 - 9 1 0 0.680617 1.077531 -0.860001 - 10 1 0 0.688622 1.021056 0.921709 - 11 1 0 -0.681797 -1.075230 0.861786 - 12 1 0 -0.688533 -1.020340 -0.919923 - 13 1 0 -3.121919 -0.769537 0.884946 - 14 1 0 -3.129012 -0.714643 -0.904826 - 15 1 0 -3.744343 0.676570 0.036031 - 16 1 0 3.743200 -0.675948 -0.040374 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.414439 0.000000 - 3 C 1.417284 2.362367 0.000000 - 4 C 2.373571 3.673072 1.521679 0.000000 - 5 O 3.601266 4.732618 2.373464 1.417307 0.000000 - 6 C 4.732500 5.985588 3.672996 2.362126 1.414750 - 7 H 2.085442 1.101830 2.659266 4.042257 4.938762 - 8 H 2.086002 1.101732 2.658027 4.042074 4.937088 - 9 H 2.080135 2.642754 1.101944 2.161257 2.623279 - 10 H 2.080307 2.642610 1.101986 2.161380 2.624423 - 11 H 2.624435 3.957314 2.161247 1.101957 2.080387 - 12 H 2.623186 3.956519 2.161182 1.101965 2.080434 - 13 H 4.937416 6.240302 4.041350 2.657865 2.085552 - 14 H 4.936905 6.240010 4.041475 2.657877 2.085549 - 15 H 5.597595 6.758085 4.398450 3.280533 2.025495 - 16 H 2.025111 1.092931 3.280550 4.398148 5.597393 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.241446 0.000000 - 8 H 6.240439 1.790163 0.000000 - 9 H 3.956739 3.041918 2.459650 0.000000 - 10 H 3.957508 2.460834 3.038860 1.782623 0.000000 - 11 H 2.642367 4.210551 4.574492 3.074915 2.505206 - 12 H 2.642620 4.573923 4.211399 2.505838 3.074973 - 13 H 1.101698 6.425286 6.669686 4.573377 4.210440 - 14 H 1.101695 6.670371 6.425205 4.210364 4.574190 - 15 H 1.092940 6.929351 6.927556 4.532539 4.533682 - 16 H 6.757588 1.789145 1.788310 3.622968 3.624345 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782567 0.000000 - 13 H 2.459305 3.040037 0.000000 - 14 H 3.039705 2.459597 1.790629 0.000000 - 15 H 3.623515 3.623718 1.788657 1.788664 0.000000 - 16 H 4.533644 4.531277 6.927831 6.926477 7.609103 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.99D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724691 -0.517181 -0.000326 - 2 6 0 2.990630 0.113721 -0.000151 - 3 6 0 0.645922 0.402032 0.000447 - 4 6 0 -0.646077 -0.401862 0.000526 - 5 8 0 -1.724730 0.517521 -0.000412 - 6 6 0 -2.990618 -0.114178 -0.000194 - 7 1 0 3.126819 0.739234 0.896629 - 8 1 0 3.125611 0.744175 -0.893527 - 9 1 0 0.684933 1.049070 -0.890677 - 10 1 0 0.685511 1.048588 0.891947 - 11 1 0 -0.685526 -1.048151 0.892190 - 12 1 0 -0.684833 -1.049254 -0.890377 - 13 1 0 -3.125595 -0.741178 0.895568 - 14 1 0 -3.125226 -0.742530 -0.895060 - 15 1 0 -3.743879 0.677728 -0.000938 - 16 1 0 3.743350 -0.678680 -0.003621 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9772812 1.2764629 1.2335767 - Leave Link 202 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.7728022408 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.90D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 7.1 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:24:01 2024, MaxMem= 6442450944 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000660 0.000031 0.000009 Ang= 0.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.877433439590 - Leave Link 401 at Thu Mar 14 22:24:02 2024, MaxMem= 6442450944 cpu: 12.3 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.871322091232 - DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.871322091232 IErMin= 1 ErrMin= 3.09D-04 - ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.35D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.662 Goal= None Shift= 0.000 - RMSDP=4.74D-05 MaxDP=1.38D-03 OVMax= 1.48D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.74D-05 CP: 1.00D+00 - E= -308.871350174460 Delta-E= -0.000028083228 Rises=F Damp=F - DIIS: error= 3.51D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.871350174460 IErMin= 2 ErrMin= 3.51D-05 - ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.35D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.836D-01 0.108D+01 - Coeff: -0.836D-01 0.108D+01 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.84D-06 MaxDP=2.14D-04 DE=-2.81D-05 OVMax= 2.16D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.50D-06 CP: 1.00D+00 1.09D+00 - E= -308.871350479920 Delta-E= -0.000000305460 Rises=F Damp=F - DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.871350479920 IErMin= 3 ErrMin= 1.21D-05 - ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 1.56D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.380D-01 0.428D+00 0.611D+00 - Coeff: -0.380D-01 0.428D+00 0.611D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.91D-06 MaxDP=5.50D-05 DE=-3.05D-07 OVMax= 3.72D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.60D-06 CP: 1.00D+00 1.09D+00 8.42D-01 - E= -308.871350505757 Delta-E= -0.000000025837 Rises=F Damp=F - DIIS: error= 5.57D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.871350505757 IErMin= 4 ErrMin= 5.57D-06 - ErrMax= 5.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 3.61D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-01 0.125D+00 0.333D+00 0.554D+00 - Coeff: -0.123D-01 0.125D+00 0.333D+00 0.554D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.88D-07 MaxDP=1.69D-05 DE=-2.58D-08 OVMax= 1.40D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.58D-07 CP: 1.00D+00 1.10D+00 8.49D-01 8.90D-01 - E= -308.871350510979 Delta-E= -0.000000005222 Rises=F Damp=F - DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.871350510979 IErMin= 5 ErrMin= 1.21D-06 - ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 7.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-02 0.217D-01 0.102D+00 0.260D+00 0.619D+00 - Coeff: -0.247D-02 0.217D-01 0.102D+00 0.260D+00 0.619D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.25D-07 MaxDP=6.17D-06 DE=-5.22D-09 OVMax= 4.46D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.63D-07 CP: 1.00D+00 1.10D+00 8.67D-01 8.92D-01 8.23D-01 - E= -308.871350511264 Delta-E= -0.000000000285 Rises=F Damp=F - DIIS: error= 4.22D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.871350511264 IErMin= 6 ErrMin= 4.22D-07 - ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 4.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.174D-03-0.368D-02 0.136D-01 0.701D-01 0.321D+00 0.599D+00 - Coeff: 0.174D-03-0.368D-02 0.136D-01 0.701D-01 0.321D+00 0.599D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.44D-08 MaxDP=2.19D-06 DE=-2.85D-10 OVMax= 1.25D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.29D-08 CP: 1.00D+00 1.10D+00 8.73D-01 8.94D-01 8.30D-01 - CP: 9.26D-01 - E= -308.871350511313 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 6.35D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.871350511313 IErMin= 7 ErrMin= 6.35D-08 - ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 5.51D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-03-0.214D-02 0.122D-02 0.164D-01 0.970D-01 0.228D+00 - Coeff-Com: 0.659D+00 - Coeff: 0.147D-03-0.214D-02 0.122D-02 0.164D-01 0.970D-01 0.228D+00 - Coeff: 0.659D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.49D-08 MaxDP=3.21D-07 DE=-4.87D-11 OVMax= 2.70D-07 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.26D-08 CP: 1.00D+00 1.10D+00 8.73D-01 8.97D-01 8.39D-01 - CP: 9.46D-01 9.60D-01 - E= -308.871350511313 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 4.19D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.871350511313 IErMin= 8 ErrMin= 4.19D-08 - ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 1.21D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.743D-04-0.102D-02-0.182D-03 0.494D-02 0.355D-01 0.941D-01 - Coeff-Com: 0.394D+00 0.473D+00 - Coeff: 0.743D-04-0.102D-02-0.182D-03 0.494D-02 0.355D-01 0.941D-01 - Coeff: 0.394D+00 0.473D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.12D-09 MaxDP=1.22D-07 DE=-2.27D-13 OVMax= 1.05D-07 - - SCF Done: E(RB3LYP) = -308.871350511 A.U. after 8 cycles - NFock= 8 Conv=0.41D-08 -V/T= 2.0094 - KE= 3.059859877474D+02 PE=-1.223982757822D+03 EE= 3.573526173228D+02 - Leave Link 502 at Thu Mar 14 22:24:04 2024, MaxMem= 6442450944 cpu: 69.8 elap: 2.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:24:05 2024, MaxMem= 6442450944 cpu: 6.5 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:24:05 2024, MaxMem= 6442450944 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:24:05 2024, MaxMem= 6442450944 cpu: 19.1 elap: 0.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-5.30768632D-04-4.11006106D-04 3.89791142D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000142203 -0.000182009 -0.000066884 - 2 6 0.000246208 0.000232028 0.000068499 - 3 6 0.000093284 0.000064130 0.000004769 - 4 6 -0.000002039 -0.000004253 0.000002395 - 5 8 0.000007615 0.000052011 0.000003896 - 6 6 -0.000083268 -0.000054259 0.000001506 - 7 1 0.000019854 -0.000101439 -0.000022210 - 8 1 -0.000099550 -0.000048692 -0.000052763 - 9 1 -0.000037055 0.000008188 0.000006437 - 10 1 -0.000028997 -0.000011927 -0.000017371 - 11 1 0.000006531 0.000005915 -0.000002396 - 12 1 0.000005715 0.000014896 0.000003934 - 13 1 -0.000003897 0.000008270 -0.000005015 - 14 1 -0.000004075 0.000007640 0.000004099 - 15 1 -0.000003325 -0.000000529 -0.000000860 - 16 1 0.000025201 0.000010029 0.000071961 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000246208 RMS 0.000070413 - Leave Link 716 at Thu Mar 14 22:24:05 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000213014 RMS 0.000049942 - Search for a local minimum. - Step number 4 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .49942D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -4.26D-06 DEPred=-3.32D-06 R= 1.28D+00 - TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 6.9781D-01 6.3762D-02 - Trust test= 1.28D+00 RLast= 2.13D-02 DXMaxT set to 4.15D-01 - ITU= 1 1 1 0 - Eigenvalues --- 0.00460 0.00593 0.01449 0.01452 0.01476 - Eigenvalues --- 0.05406 0.05430 0.05976 0.06035 0.09801 - Eigenvalues --- 0.10118 0.10371 0.10548 0.11088 0.11181 - Eigenvalues --- 0.13595 0.13618 0.15663 0.15996 0.16000 - Eigenvalues --- 0.16000 0.16433 0.17240 0.22034 0.22482 - Eigenvalues --- 0.24703 0.25178 0.30006 0.33382 0.33488 - Eigenvalues --- 0.33490 0.33505 0.33513 0.33521 0.33573 - Eigenvalues --- 0.34361 0.34471 0.35218 0.40300 0.42715 - Eigenvalues --- 0.42917 0.43676 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 - RFO step: Lambda=-8.36292115D-07. - NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.26D-06 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.6856260846D-03 NUsed= 4 OKEnD=F EnDIS=F - InvSVX: RCond= 1.98D-06 Info= 0 Equed=N FErr= 2.02D-13 BErr= 8.28D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.19442 -0.13780 -0.13611 0.07949 - Iteration 1 RMS(Cart)= 0.00109442 RMS(Int)= 0.00000109 - Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000032 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 - ITry= 1 IFail=0 DXMaxC= 4.96D-03 DCOld= 1.00D+10 DXMaxT= 4.15D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.67290 0.00021 0.00032 0.00030 0.00062 2.67352 - R2 2.67828 0.00010 0.00006 0.00015 0.00020 2.67848 - R3 2.08216 -0.00007 -0.00030 0.00004 -0.00026 2.08189 - R4 2.08197 0.00000 0.00059 -0.00055 0.00004 2.08201 - R5 2.06534 0.00001 -0.00009 0.00013 0.00003 2.06537 - R6 2.87556 0.00005 0.00014 0.00006 0.00020 2.87575 - R7 2.08237 -0.00000 -0.00001 0.00001 0.00000 2.08237 - R8 2.08245 -0.00002 -0.00005 -0.00004 -0.00009 2.08237 - R9 2.67832 0.00008 0.00009 0.00009 0.00018 2.67850 - R10 2.08240 -0.00001 -0.00001 -0.00001 -0.00002 2.08238 - R11 2.08241 -0.00001 -0.00001 -0.00002 -0.00003 2.08238 - R12 2.67349 0.00010 0.00010 0.00014 0.00024 2.67373 - R13 2.08191 -0.00001 -0.00000 -0.00003 -0.00004 2.08187 - R14 2.08190 -0.00001 -0.00000 -0.00003 -0.00003 2.08187 - R15 2.06536 0.00000 0.00001 0.00000 0.00001 2.06537 - A1 1.97354 -0.00010 -0.00061 0.00009 -0.00052 1.97302 - A2 1.94330 0.00002 0.00046 -0.00044 0.00002 1.94332 - A3 1.94421 -0.00016 -0.00072 -0.00017 -0.00089 1.94332 - A4 1.86818 0.00005 0.00068 -0.00040 0.00028 1.86846 - A5 1.89650 0.00010 0.00038 0.00049 0.00087 1.89736 - A6 1.90610 -0.00007 -0.00109 0.00033 -0.00077 1.90533 - A7 1.90491 0.00006 0.00028 0.00020 0.00048 1.90539 - A8 1.87929 0.00003 -0.00007 0.00019 0.00013 1.87942 - A9 1.93204 0.00002 0.00032 0.00001 0.00032 1.93237 - A10 1.93224 0.00000 0.00021 -0.00013 0.00008 1.93232 - A11 1.91804 -0.00003 -0.00020 -0.00002 -0.00022 1.91782 - A12 1.91816 -0.00003 -0.00015 -0.00011 -0.00027 1.91790 - A13 1.88435 0.00001 -0.00011 0.00006 -0.00005 1.88430 - A14 1.87915 0.00007 0.00022 0.00008 0.00030 1.87945 - A15 1.91801 -0.00002 -0.00004 -0.00008 -0.00012 1.91789 - A16 1.91791 -0.00002 -0.00004 -0.00008 -0.00012 1.91779 - A17 1.93236 -0.00002 -0.00000 -0.00004 -0.00004 1.93232 - A18 1.93242 -0.00002 -0.00009 0.00004 -0.00005 1.93237 - A19 1.88427 0.00001 -0.00005 0.00007 0.00003 1.88430 - A20 1.97288 0.00003 0.00004 0.00004 0.00008 1.97296 - A21 1.94321 0.00001 0.00011 -0.00011 0.00000 1.94322 - A22 1.94321 0.00000 0.00012 -0.00012 -0.00001 1.94321 - A23 1.86833 -0.00000 -0.00023 0.00021 -0.00001 1.86832 - A24 1.89744 0.00000 0.00005 0.00001 0.00006 1.89749 - A25 1.90549 -0.00001 -0.00003 0.00001 -0.00002 1.90547 - A26 1.90551 -0.00001 -0.00003 0.00001 -0.00003 1.90548 - D1 1.06228 0.00001 -0.00178 0.00011 -0.00167 1.06060 - D2 -1.05777 -0.00002 -0.00208 -0.00010 -0.00218 -1.05995 - D3 -3.13888 -0.00003 -0.00242 0.00001 -0.00242 -3.14130 - D4 -3.14135 0.00000 0.00001 0.00006 0.00007 -3.14127 - D5 1.04489 0.00001 0.00011 -0.00004 0.00007 1.04496 - D6 -1.04413 -0.00002 -0.00010 -0.00003 -0.00013 -1.04425 - D7 -3.14033 -0.00001 -0.00021 -0.00045 -0.00066 -3.14099 - D8 1.03680 -0.00002 -0.00031 -0.00041 -0.00072 1.03608 - D9 -1.03425 -0.00000 -0.00020 -0.00040 -0.00061 -1.03486 - D10 -1.03455 0.00002 0.00002 -0.00034 -0.00032 -1.03487 - D11 -3.14061 0.00001 -0.00009 -0.00029 -0.00038 -3.14099 - D12 1.07153 0.00002 0.00002 -0.00029 -0.00027 1.07126 - D13 1.03676 -0.00001 -0.00034 -0.00034 -0.00068 1.03609 - D14 -1.06930 -0.00002 -0.00044 -0.00030 -0.00074 -1.07003 - D15 -3.14035 -0.00001 -0.00033 -0.00030 -0.00062 -3.14097 - D16 -3.14141 -0.00000 0.00003 -0.00000 0.00002 -3.14138 - D17 -1.04440 0.00000 0.00011 -0.00007 0.00004 -1.04436 - D18 1.04485 -0.00000 -0.00001 0.00003 0.00001 1.04486 - D19 1.06023 0.00000 0.00011 -0.00006 0.00005 1.06028 - D20 -1.06027 -0.00000 -0.00011 0.00009 -0.00002 -1.06029 - D21 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 - Item Value Threshold Converged? - Maximum Force 0.000213 0.000450 YES - RMS Force 0.000050 0.000300 YES - Maximum Displacement 0.004962 0.001800 NO - RMS Displacement 0.001094 0.001200 YES - Predicted change in Energy=-4.138839D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:24:06 2024, MaxMem= 6442450944 cpu: 2.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724766 -0.515931 -0.023835 - 2 6 0 2.990562 0.115812 -0.008761 - 3 6 0 0.645786 0.402566 0.010315 - 4 6 0 -0.646269 -0.401186 -0.009737 - 5 8 0 -1.725282 0.517315 0.023593 - 6 6 0 -2.991116 -0.114609 0.009118 - 7 1 0 3.129258 0.714073 0.905879 - 8 1 0 3.121499 0.772363 -0.883777 - 9 1 0 0.680788 1.077577 -0.859983 - 10 1 0 0.688703 1.020559 0.921642 - 11 1 0 -0.681627 -1.075777 0.860873 - 12 1 0 -0.688791 -1.019623 -0.920789 - 13 1 0 -3.121997 -0.770039 0.884891 - 14 1 0 -3.129527 -0.713940 -0.904852 - 15 1 0 -3.744561 0.676638 0.037091 - 16 1 0 3.744044 -0.675365 -0.037748 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.414768 0.000000 - 3 C 1.417393 2.362323 0.000000 - 4 C 2.373852 3.673395 1.521783 0.000000 - 5 O 3.601760 4.733016 2.373880 1.417400 0.000000 - 6 C 4.733042 5.986141 3.673490 2.362369 1.414876 - 7 H 2.085636 1.101689 2.658328 4.041876 4.937986 - 8 H 2.085681 1.101752 2.658064 4.041935 4.937576 - 9 H 2.080457 2.642845 1.101945 2.161189 2.623694 - 10 H 2.080422 2.642494 1.101941 2.161244 2.624323 - 11 H 2.624283 3.957414 2.161244 1.101946 2.080432 - 12 H 2.623640 3.957101 2.161174 1.101948 2.080469 - 13 H 4.937759 6.240732 4.041791 2.658127 2.085648 - 14 H 4.937566 6.240750 4.041918 2.658123 2.085642 - 15 H 5.598166 6.758588 4.398974 3.280748 2.025599 - 16 H 2.025610 1.092949 3.280770 4.398955 5.598194 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.240983 0.000000 - 8 H 6.240837 1.790622 0.000000 - 9 H 3.957211 3.040627 2.459836 0.000000 - 10 H 3.957572 2.459775 3.039677 1.782554 0.000000 - 11 H 2.642550 4.210515 4.574188 3.074809 2.505219 - 12 H 2.642817 4.573830 4.210806 2.505532 3.074798 - 13 H 1.101679 6.425047 6.669965 4.573778 4.210586 - 14 H 1.101679 6.670110 6.425330 4.210706 4.574216 - 15 H 1.092947 6.928606 6.928199 4.533123 4.533712 - 16 H 6.758626 1.788557 1.788643 3.623867 3.623769 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782561 0.000000 - 13 H 2.459565 3.040274 0.000000 - 14 H 3.039889 2.459856 1.790637 0.000000 - 15 H 3.623691 3.623888 1.788638 1.788638 0.000000 - 16 H 4.533698 4.533023 6.928401 6.928155 7.610040 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.91D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724901 -0.517535 -0.000286 - 2 6 0 2.990869 0.114043 0.000057 - 3 6 0 0.646145 0.401860 0.000133 - 4 6 0 -0.646127 -0.401792 0.000167 - 5 8 0 -1.724912 0.517581 -0.000234 - 6 6 0 -2.990921 -0.114159 0.000028 - 7 1 0 3.125951 0.741011 0.895815 - 8 1 0 3.125740 0.742444 -0.894806 - 9 1 0 0.685070 1.048885 -0.891004 - 10 1 0 0.685471 1.048469 0.891550 - 11 1 0 -0.685409 -1.048388 0.891601 - 12 1 0 -0.685059 -1.048836 -0.890960 - 13 1 0 -3.125739 -0.741416 0.895611 - 14 1 0 -3.125722 -0.742175 -0.895025 - 15 1 0 -3.744168 0.677770 -0.000314 - 16 1 0 3.744157 -0.677849 -0.000617 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9745761 1.2762261 1.2333483 - Leave Link 202 at Thu Mar 14 22:24:06 2024, MaxMem= 6442450944 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.7538783434 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:24:06 2024, MaxMem= 6442450944 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.90D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:24:06 2024, MaxMem= 6442450944 cpu: 5.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:24:06 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000103 0.000002 -0.000005 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu Mar 14 22:24:06 2024, MaxMem= 6442450944 cpu: 3.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.871349483059 - DIIS: error= 6.29D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.871349483059 IErMin= 1 ErrMin= 6.29D-05 - ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 7.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.662 Goal= None Shift= 0.000 - RMSDP=1.16D-05 MaxDP=2.80D-04 OVMax= 3.36D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.16D-05 CP: 1.00D+00 - E= -308.871350926800 Delta-E= -0.000001443740 Rises=F Damp=F - DIIS: error= 7.09D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.871350926800 IErMin= 2 ErrMin= 7.09D-06 - ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-09 BMatP= 7.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.771D-01 0.108D+01 - Coeff: -0.771D-01 0.108D+01 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.69D-06 MaxDP=3.82D-05 DE=-1.44D-06 OVMax= 4.06D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.50D-06 CP: 1.00D+00 1.07D+00 - E= -308.871350939623 Delta-E= -0.000000012823 Rises=F Damp=F - DIIS: error= 4.90D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.871350939623 IErMin= 3 ErrMin= 4.90D-06 - ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-09 BMatP= 9.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.461D-01 0.559D+00 0.487D+00 - Coeff: -0.461D-01 0.559D+00 0.487D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.46D-07 MaxDP=1.75D-05 DE=-1.28D-08 OVMax= 1.32D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.65D-07 CP: 1.00D+00 1.08D+00 8.20D-01 - E= -308.871350943842 Delta-E= -0.000000004219 Rises=F Damp=F - DIIS: error= 1.54D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.871350943842 IErMin= 4 ErrMin= 1.54D-06 - ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 6.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01 0.114D+00 0.245D+00 0.652D+00 - Coeff: -0.107D-01 0.114D+00 0.245D+00 0.652D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.73D-07 MaxDP=4.92D-06 DE=-4.22D-09 OVMax= 4.17D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.49D-07 CP: 1.00D+00 1.08D+00 8.33D-01 8.36D-01 - E= -308.871350944195 Delta-E= -0.000000000353 Rises=F Damp=F - DIIS: error= 3.39D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.871350944195 IErMin= 5 ErrMin= 3.39D-07 - ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 5.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.242D-02 0.208D-01 0.831D-01 0.287D+00 0.612D+00 - Coeff: -0.242D-02 0.208D-01 0.831D-01 0.287D+00 0.612D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.72D-08 MaxDP=1.00D-06 DE=-3.53D-10 OVMax= 1.17D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.18D-08 CP: 1.00D+00 1.08D+00 8.49D-01 8.59D-01 8.25D-01 - E= -308.871350944218 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 1.02D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.871350944218 IErMin= 6 ErrMin= 1.02D-07 - ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 2.52D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.717D-04-0.296D-02 0.114D-01 0.595D-01 0.278D+00 0.654D+00 - Coeff: 0.717D-04-0.296D-02 0.114D-01 0.595D-01 0.278D+00 0.654D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.86D-08 MaxDP=4.46D-07 DE=-2.32D-11 OVMax= 3.62D-07 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.52D-08 CP: 1.00D+00 1.08D+00 8.54D-01 8.63D-01 8.55D-01 - CP: 8.38D-01 - E= -308.871350944220 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.36D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.871350944220 IErMin= 7 ErrMin= 3.36D-08 - ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 2.44D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-03-0.255D-02 0.283D-02 0.212D-01 0.124D+00 0.352D+00 - Coeff-Com: 0.502D+00 - Coeff: 0.142D-03-0.255D-02 0.283D-02 0.212D-01 0.124D+00 0.352D+00 - Coeff: 0.502D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.87D-09 MaxDP=1.10D-07 DE=-2.05D-12 OVMax= 9.92D-08 - - SCF Done: E(RB3LYP) = -308.871350944 A.U. after 7 cycles - NFock= 7 Conv=0.39D-08 -V/T= 2.0094 - KE= 3.059848405473D+02 PE=-1.223944686540D+03 EE= 3.573346167046D+02 - Leave Link 502 at Thu Mar 14 22:24:09 2024, MaxMem= 6442450944 cpu: 63.4 elap: 2.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:24:09 2024, MaxMem= 6442450944 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:24:09 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:24:10 2024, MaxMem= 6442450944 cpu: 19.7 elap: 0.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-1.37569023D-04-1.00286162D-04 4.92114402D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000054034 -0.000052368 -0.000003656 - 2 6 0.000090044 0.000088763 -0.000023574 - 3 6 -0.000004790 0.000022892 0.000003839 - 4 6 0.000000047 -0.000020526 -0.000000683 - 5 8 0.000020145 0.000023014 0.000001752 - 6 6 -0.000016339 -0.000023593 -0.000002028 - 7 1 -0.000014023 -0.000003049 0.000001701 - 8 1 -0.000013928 -0.000030450 0.000026509 - 9 1 0.000004150 -0.000003913 -0.000002153 - 10 1 -0.000001682 -0.000000815 0.000002492 - 11 1 0.000002012 0.000002391 -0.000000200 - 12 1 -0.000004177 0.000004171 -0.000000326 - 13 1 0.000001331 0.000002569 -0.000000432 - 14 1 0.000000541 0.000002337 0.000000757 - 15 1 0.000008469 0.000001277 -0.000000112 - 16 1 -0.000017766 -0.000012699 -0.000003886 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000090044 RMS 0.000024011 - Leave Link 716 at Thu Mar 14 22:24:10 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000058430 RMS 0.000012059 - Search for a local minimum. - Step number 5 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12059D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - DE= -4.33D-07 DEPred=-4.14D-07 R= 1.05D+00 - Trust test= 1.05D+00 RLast= 4.49D-03 DXMaxT set to 4.15D-01 - ITU= 0 1 1 1 0 - Eigenvalues --- 0.00454 0.00576 0.01449 0.01453 0.01476 - Eigenvalues --- 0.05405 0.05440 0.05970 0.06096 0.09421 - Eigenvalues --- 0.10125 0.10424 0.10548 0.11091 0.11181 - Eigenvalues --- 0.13583 0.13607 0.14931 0.15999 0.16000 - Eigenvalues --- 0.16110 0.16254 0.17969 0.22033 0.22957 - Eigenvalues --- 0.23899 0.25631 0.30095 0.33067 0.33487 - Eigenvalues --- 0.33492 0.33506 0.33512 0.33521 0.33538 - Eigenvalues --- 0.34464 0.34521 0.36230 0.38241 0.42748 - Eigenvalues --- 0.42948 0.44317 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 - RFO step: Lambda=-4.29885762D-08. - NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -4.33D-07 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1349385291D-03 NUsed= 5 OKEnD=F EnDIS=F - InvSVX: RCond= 8.69D-08 Info= 0 Equed=N FErr= 4.06D-13 BErr= 9.58D-17 - DIIS inversion failure, remove point 5. - InvSVX: RCond= 2.17D-07 Info= 0 Equed=N FErr= 1.69D-14 BErr= 1.10D-16 - RFO-DIIS uses 4 points instead of 5 - DidBck=F Rises=F RFO-DIIS coefs: 1.19324 -0.18191 -0.01373 0.00240 0.00000 - Iteration 1 RMS(Cart)= 0.00023731 RMS(Int)= 0.00000004 - Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.49D-04 DCOld= 1.00D+10 DXMaxT= 4.15D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.67352 0.00006 0.00015 0.00004 0.00019 2.67371 - R2 2.67848 -0.00000 0.00004 -0.00003 0.00001 2.67849 - R3 2.08189 -0.00000 -0.00006 0.00003 -0.00003 2.08186 - R4 2.08201 -0.00004 0.00002 -0.00013 -0.00011 2.08190 - R5 2.06537 -0.00000 0.00001 -0.00002 -0.00001 2.06536 - R6 2.87575 -0.00001 0.00004 -0.00005 -0.00001 2.87575 - R7 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 - R8 2.08237 0.00000 -0.00002 0.00002 -0.00000 2.08237 - R9 2.67850 -0.00001 0.00004 -0.00004 -0.00001 2.67849 - R10 2.08238 -0.00000 -0.00000 -0.00000 -0.00001 2.08237 - R11 2.08238 -0.00000 -0.00001 -0.00000 -0.00001 2.08237 - R12 2.67373 0.00001 0.00005 -0.00000 0.00004 2.67377 - R13 2.08187 -0.00000 -0.00001 -0.00000 -0.00001 2.08186 - R14 2.08187 -0.00000 -0.00001 -0.00000 -0.00001 2.08186 - R15 2.06537 -0.00000 0.00000 -0.00002 -0.00001 2.06536 - A1 1.97302 -0.00003 -0.00012 -0.00004 -0.00016 1.97286 - A2 1.94332 -0.00001 0.00000 -0.00006 -0.00005 1.94327 - A3 1.94332 -0.00001 -0.00018 0.00006 -0.00012 1.94320 - A4 1.86846 -0.00003 0.00007 -0.00023 -0.00016 1.86829 - A5 1.89736 0.00002 0.00019 -0.00002 0.00017 1.89754 - A6 1.90533 0.00002 -0.00019 0.00025 0.00006 1.90539 - A7 1.90539 0.00001 0.00010 -0.00000 0.00010 1.90549 - A8 1.87942 -0.00001 0.00002 -0.00007 -0.00005 1.87937 - A9 1.93237 -0.00000 0.00006 -0.00007 -0.00001 1.93236 - A10 1.93232 0.00000 0.00003 -0.00000 0.00002 1.93234 - A11 1.91782 0.00000 -0.00004 0.00006 0.00001 1.91783 - A12 1.91790 0.00000 -0.00005 0.00004 -0.00001 1.91788 - A13 1.88430 0.00000 -0.00001 0.00005 0.00004 1.88433 - A14 1.87945 -0.00001 0.00005 -0.00012 -0.00006 1.87938 - A15 1.91789 0.00000 -0.00002 0.00002 -0.00001 1.91788 - A16 1.91779 0.00001 -0.00002 0.00006 0.00004 1.91783 - A17 1.93232 0.00001 -0.00001 0.00002 0.00001 1.93233 - A18 1.93237 0.00000 -0.00001 -0.00001 -0.00002 1.93235 - A19 1.88430 0.00000 0.00001 0.00004 0.00004 1.88434 - A20 1.97296 -0.00002 0.00001 -0.00009 -0.00008 1.97288 - A21 1.94322 -0.00000 -0.00000 0.00001 0.00000 1.94322 - A22 1.94321 0.00000 -0.00000 0.00002 0.00001 1.94322 - A23 1.86832 -0.00001 -0.00001 -0.00008 -0.00009 1.86823 - A24 1.89749 0.00000 0.00002 0.00002 0.00004 1.89753 - A25 1.90547 0.00000 -0.00000 0.00002 0.00002 1.90549 - A26 1.90548 0.00000 -0.00000 0.00002 0.00001 1.90549 - D1 1.06060 -0.00000 -0.00024 -0.00004 -0.00029 1.06032 - D2 -1.05995 -0.00001 -0.00037 -0.00002 -0.00039 -1.06034 - D3 -3.14130 0.00000 -0.00043 0.00009 -0.00034 3.14154 - D4 -3.14127 -0.00000 0.00001 -0.00009 -0.00008 -3.14136 - D5 1.04496 0.00000 0.00002 -0.00008 -0.00006 1.04490 - D6 -1.04425 -0.00000 -0.00002 -0.00009 -0.00011 -1.04437 - D7 -3.14099 0.00000 -0.00013 -0.00009 -0.00022 -3.14121 - D8 1.03608 0.00000 -0.00014 -0.00006 -0.00020 1.03588 - D9 -1.03486 -0.00000 -0.00012 -0.00015 -0.00027 -1.03512 - D10 -1.03487 -0.00000 -0.00007 -0.00019 -0.00026 -1.03512 - D11 -3.14099 -0.00000 -0.00008 -0.00015 -0.00023 -3.14122 - D12 1.07126 -0.00001 -0.00006 -0.00024 -0.00030 1.07096 - D13 1.03609 0.00000 -0.00014 -0.00007 -0.00021 1.03588 - D14 -1.07003 0.00000 -0.00015 -0.00004 -0.00019 -1.07022 - D15 -3.14097 -0.00000 -0.00013 -0.00012 -0.00025 -3.14122 - D16 -3.14138 0.00000 0.00000 -0.00004 -0.00003 -3.14142 - D17 -1.04436 -0.00000 0.00001 -0.00008 -0.00007 -1.04443 - D18 1.04486 0.00000 0.00000 -0.00003 -0.00002 1.04484 - D19 1.06028 0.00000 0.00001 0.00003 0.00004 1.06032 - D20 -1.06029 -0.00000 -0.00001 -0.00002 -0.00003 -1.06032 - D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 - Item Value Threshold Converged? - Maximum Force 0.000058 0.000450 YES - RMS Force 0.000012 0.000300 YES - Maximum Displacement 0.000849 0.001800 YES - RMS Displacement 0.000237 0.001200 YES - Predicted change in Energy=-2.148769D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4148 -DE/DX = 0.0001 ! - ! R2 R(1,3) 1.4174 -DE/DX = 0.0 ! - ! R3 R(2,7) 1.1017 -DE/DX = 0.0 ! - ! R4 R(2,8) 1.1018 -DE/DX = 0.0 ! - ! R5 R(2,16) 1.0929 -DE/DX = 0.0 ! - ! R6 R(3,4) 1.5218 -DE/DX = 0.0 ! - ! R7 R(3,9) 1.1019 -DE/DX = 0.0 ! - ! R8 R(3,10) 1.1019 -DE/DX = 0.0 ! - ! R9 R(4,5) 1.4174 -DE/DX = 0.0 ! - ! R10 R(4,11) 1.1019 -DE/DX = 0.0 ! - ! R11 R(4,12) 1.1019 -DE/DX = 0.0 ! - ! R12 R(5,6) 1.4149 -DE/DX = 0.0 ! - ! R13 R(6,13) 1.1017 -DE/DX = 0.0 ! - ! R14 R(6,14) 1.1017 -DE/DX = 0.0 ! - ! R15 R(6,15) 1.0929 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 113.0458 -DE/DX = 0.0 ! - ! A2 A(1,2,7) 111.3442 -DE/DX = 0.0 ! - ! A3 A(1,2,8) 111.3439 -DE/DX = 0.0 ! - ! A4 A(1,2,16) 107.0547 -DE/DX = 0.0 ! - ! A5 A(7,2,8) 108.711 -DE/DX = 0.0 ! - ! A6 A(7,2,16) 109.1675 -DE/DX = 0.0 ! - ! A7 A(8,2,16) 109.1707 -DE/DX = 0.0 ! - ! A8 A(1,3,4) 107.6828 -DE/DX = 0.0 ! - ! A9 A(1,3,9) 110.7165 -DE/DX = 0.0 ! - ! A10 A(1,3,10) 110.7139 -DE/DX = 0.0 ! - ! A11 A(4,3,9) 109.8827 -DE/DX = 0.0 ! - ! A12 A(4,3,10) 109.8873 -DE/DX = 0.0 ! - ! A13 A(9,3,10) 107.9623 -DE/DX = 0.0 ! - ! A14 A(3,4,5) 107.6843 -DE/DX = 0.0 ! - ! A15 A(3,4,11) 109.8869 -DE/DX = 0.0 ! - ! A16 A(3,4,12) 109.8814 -DE/DX = 0.0 ! - ! A17 A(5,4,11) 110.7138 -DE/DX = 0.0 ! - ! A18 A(5,4,12) 110.7168 -DE/DX = 0.0 ! - ! A19 A(11,4,12) 107.9623 -DE/DX = 0.0 ! - ! A20 A(4,5,6) 113.0421 -DE/DX = 0.0 ! - ! A21 A(5,6,13) 111.3381 -DE/DX = 0.0 ! - ! A22 A(5,6,14) 111.3376 -DE/DX = 0.0 ! - ! A23 A(5,6,15) 107.0466 -DE/DX = 0.0 ! - ! A24 A(13,6,14) 108.7183 -DE/DX = 0.0 ! - ! A25 A(13,6,15) 109.1757 -DE/DX = 0.0 ! - ! A26 A(14,6,15) 109.1757 -DE/DX = 0.0 ! - ! D1 D(3,1,2,7) 60.7682 -DE/DX = 0.0 ! - ! D2 D(3,1,2,8) -60.7306 -DE/DX = 0.0 ! - ! D3 D(3,1,2,16) 180.0169 -DE/DX = 0.0 ! - ! D4 D(2,1,3,4) -179.9818 -DE/DX = 0.0 ! - ! D5 D(2,1,3,9) 59.8718 -DE/DX = 0.0 ! - ! D6 D(2,1,3,10) -59.8314 -DE/DX = 0.0 ! - ! D7 D(1,3,4,5) -179.9652 -DE/DX = 0.0 ! - ! D8 D(1,3,4,11) 59.3629 -DE/DX = 0.0 ! - ! D9 D(1,3,4,12) -59.293 -DE/DX = 0.0 ! - ! D10 D(9,3,4,5) -59.2934 -DE/DX = 0.0 ! - ! D11 D(9,3,4,11) -179.9653 -DE/DX = 0.0 ! - ! D12 D(9,3,4,12) 61.3789 -DE/DX = 0.0 ! - ! D13 D(10,3,4,5) 59.3634 -DE/DX = 0.0 ! - ! D14 D(10,3,4,11) -61.3085 -DE/DX = 0.0 ! - ! D15 D(10,3,4,12) -179.9643 -DE/DX = 0.0 ! - ! D16 D(3,4,5,6) -179.9881 -DE/DX = 0.0 ! - ! D17 D(11,4,5,6) -59.8373 -DE/DX = 0.0 ! - ! D18 D(12,4,5,6) 59.8661 -DE/DX = 0.0 ! - ! D19 D(4,5,6,13) 60.7497 -DE/DX = 0.0 ! - ! D20 D(4,5,6,14) -60.75 -DE/DX = 0.0 ! - ! D21 D(4,5,6,15) -180.0001 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 8 0.157 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:24:10 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724766 -0.515931 -0.023835 - 2 6 0 2.990562 0.115812 -0.008761 - 3 6 0 0.645786 0.402566 0.010315 - 4 6 0 -0.646269 -0.401186 -0.009737 - 5 8 0 -1.725282 0.517315 0.023593 - 6 6 0 -2.991116 -0.114609 0.009118 - 7 1 0 3.129258 0.714073 0.905879 - 8 1 0 3.121499 0.772363 -0.883777 - 9 1 0 0.680788 1.077577 -0.859983 - 10 1 0 0.688703 1.020559 0.921642 - 11 1 0 -0.681627 -1.075777 0.860873 - 12 1 0 -0.688791 -1.019623 -0.920789 - 13 1 0 -3.121997 -0.770039 0.884891 - 14 1 0 -3.129527 -0.713940 -0.904852 - 15 1 0 -3.744561 0.676638 0.037091 - 16 1 0 3.744044 -0.675365 -0.037748 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.414768 0.000000 - 3 C 1.417393 2.362323 0.000000 - 4 C 2.373852 3.673395 1.521783 0.000000 - 5 O 3.601760 4.733016 2.373880 1.417400 0.000000 - 6 C 4.733042 5.986141 3.673490 2.362369 1.414876 - 7 H 2.085636 1.101689 2.658328 4.041876 4.937986 - 8 H 2.085681 1.101752 2.658064 4.041935 4.937576 - 9 H 2.080457 2.642845 1.101945 2.161189 2.623694 - 10 H 2.080422 2.642494 1.101941 2.161244 2.624323 - 11 H 2.624283 3.957414 2.161244 1.101946 2.080432 - 12 H 2.623640 3.957101 2.161174 1.101948 2.080469 - 13 H 4.937759 6.240732 4.041791 2.658127 2.085648 - 14 H 4.937566 6.240750 4.041918 2.658123 2.085642 - 15 H 5.598166 6.758588 4.398974 3.280748 2.025599 - 16 H 2.025610 1.092949 3.280770 4.398955 5.598194 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.240983 0.000000 - 8 H 6.240837 1.790622 0.000000 - 9 H 3.957211 3.040627 2.459836 0.000000 - 10 H 3.957572 2.459775 3.039677 1.782554 0.000000 - 11 H 2.642550 4.210515 4.574188 3.074809 2.505219 - 12 H 2.642817 4.573830 4.210806 2.505532 3.074798 - 13 H 1.101679 6.425047 6.669965 4.573778 4.210586 - 14 H 1.101679 6.670110 6.425330 4.210706 4.574216 - 15 H 1.092947 6.928606 6.928199 4.533123 4.533712 - 16 H 6.758626 1.788557 1.788643 3.623867 3.623769 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782561 0.000000 - 13 H 2.459565 3.040274 0.000000 - 14 H 3.039889 2.459856 1.790637 0.000000 - 15 H 3.623691 3.623888 1.788638 1.788638 0.000000 - 16 H 4.533698 4.533023 6.928401 6.928155 7.610040 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.13D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724901 -0.517535 -0.000286 - 2 6 0 2.990869 0.114043 0.000057 - 3 6 0 0.646145 0.401860 0.000133 - 4 6 0 -0.646127 -0.401792 0.000167 - 5 8 0 -1.724912 0.517581 -0.000234 - 6 6 0 -2.990921 -0.114159 0.000028 - 7 1 0 3.125951 0.741011 0.895815 - 8 1 0 3.125740 0.742444 -0.894806 - 9 1 0 0.685070 1.048885 -0.891004 - 10 1 0 0.685471 1.048469 0.891550 - 11 1 0 -0.685409 -1.048388 0.891601 - 12 1 0 -0.685059 -1.048836 -0.890960 - 13 1 0 -3.125739 -0.741416 0.895611 - 14 1 0 -3.125722 -0.742175 -0.895025 - 15 1 0 -3.744168 0.677770 -0.000314 - 16 1 0 3.744157 -0.677849 -0.000617 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9745761 1.2762261 1.2333483 - Leave Link 202 at Thu Mar 14 22:24:10 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16204 -19.16203 -10.23603 -10.23579 -10.23378 - Alpha occ. eigenvalues -- -10.23378 -1.04595 -1.03689 -0.77032 -0.70060 - Alpha occ. eigenvalues -- -0.65142 -0.61027 -0.50589 -0.50160 -0.48015 - Alpha occ. eigenvalues -- -0.46247 -0.45924 -0.43410 -0.42093 -0.37078 - Alpha occ. eigenvalues -- -0.36700 -0.33150 -0.32430 -0.26907 -0.26255 - Alpha virt. eigenvalues -- 0.01352 0.01550 0.03268 0.03526 0.03665 - Alpha virt. eigenvalues -- 0.03999 0.05478 0.05984 0.07922 0.08085 - Alpha virt. eigenvalues -- 0.09610 0.09655 0.10420 0.12167 0.13792 - Alpha virt. eigenvalues -- 0.14611 0.18647 0.19397 0.20282 0.20990 - Alpha virt. eigenvalues -- 0.21250 0.22461 0.22625 0.22684 0.24360 - Alpha virt. eigenvalues -- 0.24612 0.25668 0.26751 0.28020 0.28253 - Alpha virt. eigenvalues -- 0.29909 0.30588 0.31113 0.32700 0.32876 - Alpha virt. eigenvalues -- 0.38457 0.39453 0.40682 0.41531 0.60335 - Alpha virt. eigenvalues -- 0.64409 0.64842 0.66469 0.67608 0.68589 - Alpha virt. eigenvalues -- 0.69110 0.75176 0.77257 0.84100 0.84712 - Alpha virt. eigenvalues -- 0.86344 0.86838 0.90687 0.94781 0.96611 - Alpha virt. eigenvalues -- 0.99161 1.01290 1.02692 1.04150 1.08790 - Alpha virt. eigenvalues -- 1.09307 1.20376 1.22902 1.23908 1.26071 - Alpha virt. eigenvalues -- 1.27519 1.27793 1.37818 1.41797 1.45003 - Alpha virt. eigenvalues -- 1.47928 1.48673 1.51198 1.51347 1.54346 - Alpha virt. eigenvalues -- 1.61509 1.68749 1.82017 1.85174 1.91394 - Alpha virt. eigenvalues -- 1.91679 2.00506 2.02616 2.05922 2.08322 - Alpha virt. eigenvalues -- 2.11792 2.11906 2.17020 2.20010 2.21098 - Alpha virt. eigenvalues -- 2.21196 2.27199 2.31055 2.33447 2.37683 - Alpha virt. eigenvalues -- 2.50240 2.53091 2.65162 2.72314 2.77662 - Alpha virt. eigenvalues -- 2.84611 3.00836 3.01381 4.18139 4.24705 - Alpha virt. eigenvalues -- 4.32333 4.34182 4.34699 4.54409 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.384450 0.119005 0.132801 -0.025686 0.004056 0.004127 - 2 C 0.119005 5.202050 -0.150660 0.008960 0.004127 0.000277 - 3 C 0.132801 -0.150660 5.427082 0.126364 -0.025731 0.008956 - 4 C -0.025686 0.008960 0.126364 5.427003 0.132853 -0.150645 - 5 O 0.004056 0.004127 -0.025731 0.132853 8.384486 0.118997 - 6 C 0.004127 0.000277 0.008956 -0.150645 0.118997 5.202028 - 7 H -0.049551 0.392644 -0.016266 0.004511 0.000001 0.000092 - 8 H -0.049526 0.392641 -0.016278 0.004513 0.000001 0.000092 - 9 H -0.056257 -0.007735 0.409453 -0.050732 0.002605 -0.000303 - 10 H -0.056292 -0.007707 0.409557 -0.050823 0.002606 -0.000314 - 11 H 0.002607 -0.000314 -0.050813 0.409550 -0.056288 -0.007717 - 12 H 0.002603 -0.000302 -0.050733 0.409452 -0.056262 -0.007732 - 13 H 0.000001 0.000092 0.004512 -0.016269 -0.049542 0.392644 - 14 H 0.000001 0.000092 0.004511 -0.016268 -0.049527 0.392640 - 15 H 0.000009 -0.000107 -0.006428 0.016358 -0.055794 0.396795 - 16 H -0.055797 0.396793 0.016363 -0.006432 0.000009 -0.000107 - 7 8 9 10 11 12 - 1 O -0.049551 -0.049526 -0.056257 -0.056292 0.002607 0.002603 - 2 C 0.392644 0.392641 -0.007735 -0.007707 -0.000314 -0.000302 - 3 C -0.016266 -0.016278 0.409453 0.409557 -0.050813 -0.050733 - 4 C 0.004511 0.004513 -0.050732 -0.050823 0.409550 0.409452 - 5 O 0.000001 0.000001 0.002605 0.002606 -0.056288 -0.056262 - 6 C 0.000092 0.000092 -0.000303 -0.000314 -0.007717 -0.007732 - 7 H 0.560112 -0.048734 -0.002269 0.009303 -0.000012 -0.000001 - 8 H -0.048734 0.560114 0.009302 -0.002273 -0.000001 -0.000012 - 9 H -0.002269 0.009302 0.565518 -0.052314 0.004462 -0.007235 - 10 H 0.009303 -0.002273 -0.052314 0.565560 -0.007242 0.004463 - 11 H -0.000012 -0.000001 0.004462 -0.007242 0.565568 -0.052316 - 12 H -0.000001 -0.000012 -0.007235 0.004463 -0.052316 0.565535 - 13 H 0.000000 -0.000000 -0.000001 -0.000012 0.009305 -0.002270 - 14 H -0.000000 0.000000 -0.000012 -0.000001 -0.002272 0.009300 - 15 H 0.000000 0.000000 0.000006 0.000006 -0.000172 -0.000172 - 16 H -0.029779 -0.029769 -0.000172 -0.000172 0.000006 0.000006 - 13 14 15 16 - 1 O 0.000001 0.000001 0.000009 -0.055797 - 2 C 0.000092 0.000092 -0.000107 0.396793 - 3 C 0.004512 0.004511 -0.006428 0.016363 - 4 C -0.016269 -0.016268 0.016358 -0.006432 - 5 O -0.049542 -0.049527 -0.055794 0.000009 - 6 C 0.392644 0.392640 0.396795 -0.000107 - 7 H 0.000000 -0.000000 0.000000 -0.029779 - 8 H -0.000000 0.000000 0.000000 -0.029769 - 9 H -0.000001 -0.000012 0.000006 -0.000172 - 10 H -0.000012 -0.000001 0.000006 -0.000172 - 11 H 0.009305 -0.002272 -0.000172 0.000006 - 12 H -0.002270 0.009300 -0.000172 0.000006 - 13 H 0.560076 -0.048725 -0.029766 0.000000 - 14 H -0.048725 0.560068 -0.029767 0.000000 - 15 H -0.029766 -0.029767 0.511143 0.000000 - 16 H 0.000000 0.000000 0.000000 0.511169 - Mulliken charges: - 1 - 1 O -0.356551 - 2 C -0.349856 - 3 C -0.222690 - 4 C -0.222709 - 5 O -0.356597 - 6 C -0.349830 - 7 H 0.179950 - 8 H 0.179929 - 9 H 0.185685 - 10 H 0.185655 - 11 H 0.185650 - 12 H 0.185677 - 13 H 0.179955 - 14 H 0.179961 - 15 H 0.197889 - 16 H 0.197882 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.356551 - 2 C 0.207905 - 3 C 0.148649 - 4 C 0.148618 - 5 O -0.356597 - 6 C 0.207976 - Electronic spatial extent (au): = 972.9690 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0003 Y= -0.0003 Z= 0.0013 Tot= 0.0013 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -31.6600 YY= -41.0178 ZZ= -38.8480 - XY= 4.2301 XZ= 0.0003 YZ= -0.0001 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 5.5152 YY= -3.8425 ZZ= -1.6727 - XY= 4.2301 XZ= 0.0003 YZ= -0.0001 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0056 YYY= -0.0003 ZZZ= 0.0009 XYY= -0.0005 - XXY= -0.0016 XXZ= 0.0010 XZZ= -0.0012 YZZ= -0.0004 - YYZ= -0.0024 XYZ= -0.0009 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1001.8335 YYYY= -111.2044 ZZZZ= -69.9597 XXXY= -15.7247 - XXXZ= 0.0008 YYYX= -6.9295 YYYZ= -0.0002 ZZZX= 0.0019 - ZZZY= 0.0001 XXYY= -207.0308 XXZZ= -201.7273 YYZZ= -28.9497 - XXYZ= 0.0010 YYXZ= -0.0014 ZZXY= 1.9586 - N-N= 2.517538783434D+02 E-N=-1.223944690583D+03 KE= 3.059848405473D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu Mar 14 22:24:10 2024, MaxMem= 6442450944 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l9999.exe) - Unable to Open any file for archive entry. - 1\1\GINC-SN141\FOpt\RB3LYP\6-31+G(d)\C4H10O2\RATWI\14-Mar-2024\0\\#P B - 3LYP/6-31+G* opt=(maxcycles=5) scf\\H10 C4 O2\\0,1\O,1.7247657652,-0.5 - 159309196,-0.0238352532\C,2.9905624618,0.1158123657,-0.0087608126\C,0. - 6457857283,0.4025664351,0.0103147284\C,-0.6462690683,-0.4011855548,-0. - 009737252\O,-1.7252820967,0.5173153503,0.0235933915\C,-2.9911158953,-0 - .1146091367,0.0091182038\H,3.1292582321,0.7140734898,0.9058793673\H,3. - 1214989065,0.7723630251,-0.883777055\H,0.6807879532,1.0775770438,-0.85 - 99825247\H,0.6887030549,1.0205592889,0.9216420173\H,-0.6816271178,-1.0 - 757769741,0.8608730021\H,-0.688790577,-1.0196229062,-0.9207892412\H,-3 - .1219971923,-0.7700394438,0.8848905072\H,-3.1295272902,-0.7139395292,- - 0.9048516806\H,-3.7445608413,0.6766377787,0.037090916\H,3.7440439769,- - 0.675365313,-0.0377483143\\Version=ES64L-G16RevC.01\State=1-A\HF=-308. - 8713509\RMSD=3.873e-09\RMSF=2.401e-05\Dipole=-0.0001355,-0.0001159,0.0 - 004893\Quadrupole=4.0987319,-2.8527442,-1.2459877,3.1458172,0.0776395, - -0.0644715\PG=C01 [X(C4H10O2)]\\@ - The archive entry for this job was punched. - - - MARY HAD A LITTLE LAMB - HIS FEET WERE BLACK AS SOOT, - AND EVERYWHERE THAT MARY WENT - HIS SOOTY FOOT HE PUT. - - -- NONAME - Job cpu time: 0 days 0 hours 10 minutes 58.3 seconds. - Elapsed time: 0 days 0 hours 0 minutes 25.6 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 - Normal termination of Gaussian 16 at Thu Mar 14 22:24:10 2024. diff --git a/tests/files/gaussian/mol_opt.out.gz b/tests/files/gaussian/mol_opt.out.gz new file mode 100644 index 00000000..e839ad4e Binary files /dev/null and b/tests/files/gaussian/mol_opt.out.gz differ diff --git a/tests/files/gaussian/opt_steps_better_guess.out b/tests/files/gaussian/opt_steps_better_guess.out deleted file mode 100644 index 20b2e7a1..00000000 --- a/tests/files/gaussian/opt_steps_better_guess.out +++ /dev/null @@ -1,1042 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/opt/guess/dme/Optimization/Gau-13533.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/opt/guess/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 13534. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 22-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------- - #P B3LYP/6-31+G* Opt=(MaxCycles=1) SCF Int=Ultrafine - ---------------------------------------------------- - 1/6=1,18=20,19=15,26=4,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4//1; - 5/5=2,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=1,18=20,19=15,26=4/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5/2; - 7//1,2,3,16; - 1/6=1,18=20,19=15,26=4/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Fri Mar 22 03:31:02 2024, MaxMem= 6442450944 cpu: 4.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Fri Mar 22 03:31:03 2024, MaxMem= 6442450944 cpu: 11.7 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 1 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Fri Mar 22 03:31:03 2024, MaxMem= 6442450944 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Fri Mar 22 03:31:03 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 22 03:31:03 2024, MaxMem= 6442450944 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Fri Mar 22 03:31:04 2024, MaxMem= 6442450944 cpu: 6.8 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 22 03:31:04 2024, MaxMem= 6442450944 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.765756565274 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Fri Mar 22 03:31:04 2024, MaxMem= 6442450944 cpu: 11.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.600916891673 - DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.600916891673 IErMin= 1 ErrMin= 2.81D-02 - ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 - IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.223 Goal= None Shift= 0.000 - GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=7.30D-03 MaxDP=1.39D-01 OVMax= 1.73D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.59D-03 CP: 9.76D-01 - E= -308.664320139365 Delta-E= -0.063403247692 Rises=F Damp=T - DIIS: error= 5.87D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.664320139365 IErMin= 2 ErrMin= 5.87D-03 - ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.43D-01 - IDIUse=3 WtCom= 9.41D-01 WtEn= 5.87D-02 - Coeff-Com: 0.822D-01 0.918D+00 - Coeff-En: 0.129D+00 0.871D+00 - Coeff: 0.849D-01 0.915D+00 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=1.96D-03 MaxDP=5.52D-02 DE=-6.34D-02 OVMax= 1.23D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.82D-03 CP: 9.71D-01 7.97D-01 - E= -308.743670670531 Delta-E= -0.079350531166 Rises=F Damp=F - DIIS: error= 4.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.743670670531 IErMin= 3 ErrMin= 4.95D-03 - ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-03 BMatP= 1.03D-02 - IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 - Coeff-Com: -0.113D-01 0.443D+00 0.568D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.107D-01 0.421D+00 0.590D+00 - Gap= 0.242 Goal= None Shift= 0.000 - RMSDP=7.84D-04 MaxDP=1.80D-02 DE=-7.94D-02 OVMax= 2.01D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.52D-04 CP: 9.72D-01 8.67D-01 7.27D-01 - E= -308.747718506781 Delta-E= -0.004047836250 Rises=F Damp=F - DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.747718506781 IErMin= 4 ErrMin= 2.19D-03 - ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 7.06D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 - Coeff-Com: -0.166D-01 0.101D+00 0.344D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.799D+00 - Coeff: -0.163D-01 0.983D-01 0.341D+00 0.577D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=2.68D-04 MaxDP=6.59D-03 DE=-4.05D-03 OVMax= 7.49D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.36D-04 CP: 9.71D-01 8.75D-01 7.67D-01 6.06D-01 - E= -308.748960335503 Delta-E= -0.001241828722 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.748960335503 IErMin= 5 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 1.66D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: -0.480D-02 0.174D-01 0.101D+00 0.218D+00 0.668D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.478D-02 0.174D-01 0.101D+00 0.218D+00 0.669D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=5.29D-05 MaxDP=1.09D-03 DE=-1.24D-03 OVMax= 1.50D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.44D-05 CP: 9.71D-01 8.72D-01 7.75D-01 6.44D-01 7.80D-01 - E= -308.748975921504 Delta-E= -0.000015586001 Rises=F Damp=F - DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.748975921504 IErMin= 6 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-06 BMatP= 2.83D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 - Coeff-Com: -0.156D-02 0.218D-02 0.352D-01 0.903D-01 0.419D+00 0.455D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.786D+00 - Coeff: -0.156D-02 0.217D-02 0.351D-01 0.901D-01 0.418D+00 0.456D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=4.78D-04 DE=-1.56D-05 OVMax= 5.21D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.15D-05 CP: 9.71D-01 8.71D-01 7.78D-01 6.36D-01 7.94D-01 - CP: 5.35D-01 - E= -308.748982684219 Delta-E= -0.000006762715 Rises=F Damp=F - DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.748982684219 IErMin= 7 ErrMin= 1.97D-05 - ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 9.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.430D-03 0.166D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff-Com: 0.605D+00 - Coeff: -0.430D-03 0.166D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff: 0.605D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.59D-06 MaxDP=8.76D-05 DE=-6.76D-06 OVMax= 9.21D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.95D-06 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.51D-01 7.37D-01 - E= -308.748982797128 Delta-E= -0.000000112909 Rises=F Damp=F - DIIS: error= 7.60D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.748982797128 IErMin= 8 ErrMin= 7.60D-06 - ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-04-0.169D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff-Com: 0.298D+00 0.619D+00 - Coeff: -0.240D-04-0.169D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff: 0.298D+00 0.619D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=3.13D-05 DE=-1.13D-07 OVMax= 3.36D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.01D-01 - CP: 5.58D-01 7.47D-01 7.31D-01 - E= -308.748982813003 Delta-E= -0.000000015875 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.748982813003 IErMin= 9 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.225D-04-0.668D-04-0.316D-03-0.444D-03-0.173D-02 0.110D-02 - Coeff-Com: 0.563D-01 0.203D+00 0.742D+00 - Coeff: 0.225D-04-0.668D-04-0.316D-03-0.444D-03-0.173D-02 0.110D-02 - Coeff: 0.563D-01 0.203D+00 0.742D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=8.49D-06 DE=-1.59D-08 OVMax= 5.53D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.64D-07 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.56D-01 7.72D-01 - E= -308.748982813443 Delta-E= -0.000000000440 Rises=F Damp=F - DIIS: error= 5.49D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.748982813443 IErMin=10 ErrMin= 5.49D-07 - ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-04-0.259D-04-0.210D-03-0.388D-03-0.186D-02-0.120D-02 - Coeff-Com: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Coeff: 0.116D-04-0.259D-04-0.210D-03-0.388D-03-0.186D-02-0.120D-02 - Coeff: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=7.14D-08 MaxDP=1.29D-06 DE=-4.40D-10 OVMax= 1.44D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.87D-08 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.57D-01 7.90D-01 7.36D-01 - E= -308.748982813492 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 9.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.748982813492 IErMin=11 ErrMin= 9.31D-08 - ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 5.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-05-0.221D-05-0.479D-04-0.946D-04-0.505D-03-0.510D-03 - Coeff-Com: 0.382D-03 0.810D-02 0.558D-01 0.196D+00 0.740D+00 - Coeff: 0.168D-05-0.221D-05-0.479D-04-0.946D-04-0.505D-03-0.510D-03 - Coeff: 0.382D-03 0.810D-02 0.558D-01 0.196D+00 0.740D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.87D-08 MaxDP=3.00D-07 DE=-4.93D-11 OVMax= 3.02D-07 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.60D-01 7.95D-01 7.59D-01 - CP: 9.05D-01 - E= -308.748982813492 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -308.748982813492 IErMin=12 ErrMin= 1.93D-08 - ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-14 BMatP= 2.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D-06 0.636D-06-0.528D-05-0.104D-04-0.660D-04-0.831D-04 - Coeff-Com: -0.570D-03-0.915D-03 0.114D-02 0.306D-01 0.216D+00 0.754D+00 - Coeff: -0.103D-06 0.636D-06-0.528D-05-0.104D-04-0.660D-04-0.831D-04 - Coeff: -0.570D-03-0.915D-03 0.114D-02 0.306D-01 0.216D+00 0.754D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.79D-09 MaxDP=7.52D-08 DE=-1.14D-13 OVMax= 6.01D-08 - - SCF Done: E(RB3LYP) = -308.748982813 A.U. after 12 cycles - NFock= 12 Conv=0.48D-08 -V/T= 2.0079 - KE= 3.063285857620D+02 PE=-1.227869946085D+03 EE= 3.590805066886D+02 - Leave Link 502 at Fri Mar 22 03:31:08 2024, MaxMem= 6442450944 cpu: 105.5 elap: 3.8 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16122 -19.16006 -10.23805 -10.23778 -10.22606 - Alpha occ. eigenvalues -- -10.22557 -1.05118 -1.03841 -0.77650 -0.71193 - Alpha occ. eigenvalues -- -0.66222 -0.61867 -0.53183 -0.51115 -0.49515 - Alpha occ. eigenvalues -- -0.46942 -0.46203 -0.44526 -0.40143 -0.37945 - Alpha occ. eigenvalues -- -0.34040 -0.32641 -0.31116 -0.26689 -0.25175 - Alpha virt. eigenvalues -- -0.00742 0.01418 0.01658 0.03155 0.03532 - Alpha virt. eigenvalues -- 0.03822 0.05213 0.06340 0.07097 0.07869 - Alpha virt. eigenvalues -- 0.08469 0.09534 0.10010 0.11669 0.12538 - Alpha virt. eigenvalues -- 0.14584 0.14882 0.19356 0.20224 0.20871 - Alpha virt. eigenvalues -- 0.21876 0.22144 0.22836 0.23909 0.24424 - Alpha virt. eigenvalues -- 0.25797 0.26614 0.27688 0.28052 0.29162 - Alpha virt. eigenvalues -- 0.29459 0.31497 0.31944 0.32497 0.34034 - Alpha virt. eigenvalues -- 0.37736 0.38775 0.40600 0.41614 0.60779 - Alpha virt. eigenvalues -- 0.63880 0.65129 0.66506 0.66958 0.69338 - Alpha virt. eigenvalues -- 0.71909 0.76040 0.80768 0.82853 0.84046 - Alpha virt. eigenvalues -- 0.85824 0.88285 0.90372 0.95036 0.98883 - Alpha virt. eigenvalues -- 0.99463 1.03253 1.04276 1.09188 1.10844 - Alpha virt. eigenvalues -- 1.14325 1.18230 1.18757 1.23938 1.24999 - Alpha virt. eigenvalues -- 1.27223 1.27700 1.33172 1.38939 1.41615 - Alpha virt. eigenvalues -- 1.47041 1.49193 1.50763 1.52410 1.56555 - Alpha virt. eigenvalues -- 1.63046 1.70011 1.73825 1.84565 1.85083 - Alpha virt. eigenvalues -- 1.91492 1.92436 2.01657 2.04171 2.05806 - Alpha virt. eigenvalues -- 2.08720 2.11509 2.18024 2.19310 2.22091 - Alpha virt. eigenvalues -- 2.24760 2.31195 2.32406 2.38879 2.49058 - Alpha virt. eigenvalues -- 2.51441 2.61227 2.65446 2.71286 2.77534 - Alpha virt. eigenvalues -- 2.84396 3.00083 3.01126 4.16274 4.23876 - Alpha virt. eigenvalues -- 4.31343 4.32435 4.35585 4.53839 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.566676 0.005308 0.115818 -0.020795 0.003073 0.003643 - 2 C 0.005308 5.350048 -0.132037 0.010214 0.003875 0.000109 - 3 C 0.115818 -0.132037 5.690540 -0.099772 -0.020787 0.000011 - 4 C -0.020795 0.010214 -0.099772 5.619597 0.131038 -0.138682 - 5 O 0.003073 0.003875 -0.020787 0.131038 8.397056 0.122646 - 6 C 0.003643 0.000109 0.000011 -0.138682 0.122646 5.173656 - 7 H -0.135164 0.397981 0.054385 -0.015967 0.000063 -0.000464 - 8 H -0.009291 0.325424 -0.021902 0.017952 0.000097 0.000344 - 9 H -0.049386 -0.015674 0.423580 -0.056589 0.002280 -0.000742 - 10 H -0.066730 -0.010424 0.397872 -0.041381 0.002949 0.000230 - 11 H 0.002121 0.000269 -0.060944 0.419570 -0.057147 -0.007408 - 12 H 0.001850 -0.001361 -0.043130 0.403030 -0.056570 -0.006761 - 13 H 0.000005 0.000113 0.005215 -0.016364 -0.051903 0.398501 - 14 H 0.000010 0.000095 0.005278 -0.016959 -0.052085 0.399118 - 15 H 0.000005 -0.000107 -0.006565 0.016536 -0.049798 0.396195 - 16 H -0.094342 0.430704 0.018164 -0.024626 -0.000056 -0.000272 - 7 8 9 10 11 12 - 1 O -0.135164 -0.009291 -0.049386 -0.066730 0.002121 0.001850 - 2 C 0.397981 0.325424 -0.015674 -0.010424 0.000269 -0.001361 - 3 C 0.054385 -0.021902 0.423580 0.397872 -0.060944 -0.043130 - 4 C -0.015967 0.017952 -0.056589 -0.041381 0.419570 0.403030 - 5 O 0.000063 0.000097 0.002280 0.002949 -0.057147 -0.056570 - 6 C -0.000464 0.000344 -0.000742 0.000230 -0.007408 -0.006761 - 7 H 0.593021 -0.102640 -0.006986 0.023927 -0.000060 0.000032 - 8 H -0.102640 0.686570 0.008816 -0.002621 -0.000011 0.000023 - 9 H -0.006986 0.008816 0.555680 -0.052140 0.004289 -0.006907 - 10 H 0.023927 -0.002621 -0.052140 0.567510 -0.006920 0.004237 - 11 H -0.000060 -0.000011 0.004289 -0.006920 0.565992 -0.051677 - 12 H 0.000032 0.000023 -0.006907 0.004237 -0.051677 0.563441 - 13 H 0.000000 -0.000000 0.000000 -0.000019 0.009838 -0.002496 - 14 H -0.000000 0.000000 -0.000018 -0.000001 -0.002463 0.009750 - 15 H 0.000000 -0.000000 0.000005 0.000007 -0.000170 -0.000185 - 16 H 0.010183 -0.079156 -0.000320 -0.000037 0.000007 -0.000013 - 13 14 15 16 - 1 O 0.000005 0.000010 0.000005 -0.094342 - 2 C 0.000113 0.000095 -0.000107 0.430704 - 3 C 0.005215 0.005278 -0.006565 0.018164 - 4 C -0.016364 -0.016959 0.016536 -0.024626 - 5 O -0.051903 -0.052085 -0.049798 -0.000056 - 6 C 0.398501 0.399118 0.396195 -0.000272 - 7 H 0.000000 -0.000000 0.000000 0.010183 - 8 H -0.000000 0.000000 -0.000000 -0.079156 - 9 H 0.000000 -0.000018 0.000005 -0.000320 - 10 H -0.000019 -0.000001 0.000007 -0.000037 - 11 H 0.009838 -0.002463 -0.000170 0.000007 - 12 H -0.002496 0.009750 -0.000185 -0.000013 - 13 H 0.554404 -0.049557 -0.030993 0.000000 - 14 H -0.049557 0.555239 -0.031058 -0.000000 - 15 H -0.030993 -0.031058 0.505791 0.000000 - 16 H 0.000000 -0.000000 0.000000 0.498470 - Mulliken charges: - 1 - 1 O -0.322802 - 2 C -0.364539 - 3 C -0.325727 - 4 C -0.186800 - 5 O -0.374731 - 6 C -0.340123 - 7 H 0.181688 - 8 H 0.176393 - 9 H 0.194112 - 10 H 0.183541 - 11 H 0.184713 - 12 H 0.186738 - 13 H 0.183255 - 14 H 0.182651 - 15 H 0.200336 - 16 H 0.241295 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.322802 - 2 C 0.234837 - 3 C 0.051926 - 4 C 0.184651 - 5 O -0.374731 - 6 C 0.226120 - Electronic spatial extent (au): = 955.9922 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5821 Y= 0.1976 Z= -0.6454 Tot= 0.8913 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -34.7588 YY= -40.8661 ZZ= -38.8795 - XY= 5.0539 XZ= -2.9638 YZ= 0.9855 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 3.4094 YY= -2.6980 ZZ= -0.7114 - XY= 5.0539 XZ= -2.9638 YZ= 0.9855 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.1712 YYY= 0.4799 ZZZ= -1.1974 XYY= -0.2720 - XXY= 3.5775 XXZ= -11.1444 XZZ= -1.0889 YZZ= -0.8896 - YYZ= -0.1956 XYZ= 2.4473 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1051.9101 YYYY= -111.9043 ZZZZ= -69.9814 XXXY= -1.3738 - XXXZ= -40.5744 YYYX= -4.1687 YYYZ= 1.2725 ZZZX= -5.0071 - ZZZY= 0.8909 XXYY= -204.8283 XXZZ= -199.4483 YYZZ= -29.1834 - XXYZ= 7.1455 YYXZ= -0.6531 ZZXY= -1.0190 - N-N= 2.537118708210D+02 E-N=-1.227869944202D+03 KE= 3.063285857620D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Fri Mar 22 03:31:08 2024, MaxMem= 6442450944 cpu: 4.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Fri Mar 22 03:31:09 2024, MaxMem= 6442450944 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Fri Mar 22 03:31:09 2024, MaxMem= 6442450944 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Fri Mar 22 03:31:10 2024, MaxMem= 6442450944 cpu: 21.5 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-2.29024668D-01 7.77498172D-02-2.53931984D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.034336498 0.022941479 -0.039264121 - 2 6 0.040250142 0.013654956 -0.029187282 - 3 6 -0.003192753 0.010329330 -0.013218942 - 4 6 0.006925888 -0.000813478 0.007175980 - 5 8 0.002851329 -0.005663186 0.001730599 - 6 6 -0.010470216 -0.014848340 0.005339160 - 7 1 -0.043132000 -0.017680699 0.074491590 - 8 1 0.038027582 -0.021177779 -0.036405868 - 9 1 -0.000027050 0.001678983 0.002599594 - 10 1 0.001943156 -0.001397562 0.005362677 - 11 1 -0.000560908 -0.000803452 -0.001770447 - 12 1 -0.001525357 0.000294192 -0.002301687 - 13 1 -0.005165858 0.018538024 0.011161263 - 14 1 -0.004966918 0.006306381 -0.020475801 - 15 1 0.015971657 -0.004422489 0.001775513 - 16 1 -0.071265192 -0.006936360 0.032987771 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.074491590 RMS 0.022898437 - Leave Link 716 at Fri Mar 22 03:31:10 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.075548945 RMS 0.021787086 - Search for a local minimum. - Step number 1 out of a maximum of 1 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21787D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00434 0.01417 0.01419 0.01419 0.01484 - Eigenvalues --- 0.03084 0.05455 0.05455 0.05946 0.05946 - Eigenvalues --- 0.06881 0.10415 0.10419 0.10793 0.11044 - Eigenvalues --- 0.11044 0.13571 0.13571 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.21994 0.21994 - Eigenvalues --- 0.25000 0.25000 0.29882 0.33200 0.33200 - Eigenvalues --- 0.34057 0.34057 0.37220 0.37220 0.37232 - Eigenvalues --- 0.37237 0.37267 0.37286 0.42344 0.42370 - Eigenvalues --- 0.42370 0.43115 - RFO step: Lambda=-1.33216776D-01 EMin= 4.34052793D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.394 - Iteration 1 RMS(Cart)= 0.05424483 RMS(Int)= 0.00340484 - Iteration 2 RMS(Cart)= 0.00305387 RMS(Int)= 0.00156817 - Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00156816 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00156816 - ITry= 1 IFail=0 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68487 0.05487 0.00000 0.03885 0.03885 2.72373 - R2 2.68454 0.00206 0.00000 0.00146 0.00146 2.68600 - R3 2.02216 0.02726 0.00000 0.02126 0.02126 2.04343 - R4 2.02198 0.04509 0.00000 0.03516 0.03516 2.05713 - R5 2.02216 0.02233 0.00000 0.01742 0.01742 2.03958 - R6 2.88200 -0.00136 0.00000 -0.00124 -0.00124 2.88076 - R7 2.08701 -0.00276 0.00000 -0.00234 -0.00234 2.08467 - R8 2.07233 0.00584 0.00000 0.00486 0.00486 2.07719 - R9 2.68454 -0.00178 0.00000 -0.00126 -0.00126 2.68328 - R10 2.08701 -0.00143 0.00000 -0.00121 -0.00121 2.08580 - R11 2.07233 0.00272 0.00000 0.00226 0.00226 2.07459 - R12 2.67528 0.00387 0.00000 0.00270 0.00270 2.67798 - R13 2.02117 0.02199 0.00000 0.01713 0.01713 2.03829 - R14 2.02191 0.02173 0.00000 0.01694 0.01694 2.03885 - R15 2.02145 0.01613 0.00000 0.01257 0.01257 2.03403 - A1 1.96677 0.01854 0.00000 0.01907 0.01907 1.98584 - A2 1.57028 0.04833 0.00000 0.09699 0.09827 1.66855 - A3 2.09426 -0.06946 0.00000 -0.09337 -0.09169 2.00257 - A4 1.57131 0.02278 0.00000 0.06135 0.06219 1.63350 - A5 1.57103 0.01413 0.00000 0.04112 0.04912 1.62016 - A6 1.57056 0.01576 0.00000 0.04070 0.04773 1.61828 - A7 1.87178 0.00476 0.00000 0.00559 0.00559 1.87737 - A8 1.92421 -0.00076 0.00000 0.00006 0.00005 1.92426 - A9 1.93292 -0.00215 0.00000 -0.00292 -0.00292 1.93001 - A10 1.91508 -0.00020 0.00000 0.00046 0.00045 1.91554 - A11 1.92291 -0.00141 0.00000 -0.00191 -0.00191 1.92100 - A12 1.89700 -0.00022 0.00000 -0.00121 -0.00121 1.89579 - A13 1.87178 0.00187 0.00000 0.00229 0.00229 1.87407 - A14 1.91508 -0.00014 0.00000 0.00002 0.00002 1.91510 - A15 1.92291 -0.00104 0.00000 -0.00155 -0.00155 1.92136 - A16 1.92421 -0.00002 0.00000 0.00058 0.00058 1.92479 - A17 1.93292 -0.00037 0.00000 -0.00035 -0.00035 1.93258 - A18 1.89700 -0.00029 0.00000 -0.00096 -0.00096 1.89604 - A19 1.97573 -0.00190 0.00000 -0.00196 -0.00196 1.97377 - A20 1.91076 0.00557 0.00000 0.00769 0.00768 1.91844 - A21 1.91042 0.00568 0.00000 0.00785 0.00783 1.91826 - A22 1.91067 -0.00863 0.00000 -0.01202 -0.01201 1.89865 - A23 1.91083 -0.00227 0.00000 -0.00221 -0.00224 1.90859 - A24 1.91090 -0.00018 0.00000 -0.00068 -0.00067 1.91023 - A25 1.91022 -0.00016 0.00000 -0.00063 -0.00062 1.90960 - A26 3.14159 0.07111 0.00000 0.15833 0.16046 3.30205 - A27 3.14159 0.07555 0.00000 0.18585 0.18133 3.32292 - D1 0.78233 0.03834 0.00000 0.09221 0.08952 0.87185 - D2 -0.78845 -0.00590 0.00000 -0.01129 -0.01044 -0.79889 - D3 -2.35927 -0.03720 0.00000 -0.09364 -0.09181 -2.45108 - D4 3.13507 0.00168 0.00000 0.00404 0.00404 3.13911 - D5 1.05080 -0.00050 0.00000 0.00010 0.00010 1.05090 - D6 -1.04937 0.00167 0.00000 0.00348 0.00347 -1.04590 - D7 3.14159 -0.00053 0.00000 -0.00116 -0.00116 3.14043 - D8 1.05148 -0.00154 0.00000 -0.00322 -0.00322 1.04826 - D9 -1.03649 -0.00044 0.00000 -0.00108 -0.00108 -1.03757 - D10 -1.05148 0.00126 0.00000 0.00247 0.00247 -1.04900 - D11 3.14159 0.00025 0.00000 0.00041 0.00041 -3.14118 - D12 1.05363 0.00135 0.00000 0.00255 0.00255 1.05618 - D13 1.03649 -0.00002 0.00000 0.00007 0.00008 1.03657 - D14 -1.05363 -0.00102 0.00000 -0.00198 -0.00198 -1.05561 - D15 3.14159 0.00007 0.00000 0.00015 0.00015 -3.14144 - D16 -3.13783 -0.00042 0.00000 -0.00079 -0.00079 -3.13863 - D17 -1.05356 0.00052 0.00000 0.00092 0.00093 -1.05263 - D18 1.04661 -0.00010 0.00000 -0.00012 -0.00012 1.04649 - D19 1.04719 0.00207 0.00000 0.00345 0.00349 1.05068 - D20 -1.04739 -0.00203 0.00000 -0.00337 -0.00341 -1.05080 - D21 -3.14117 -0.00003 0.00000 -0.00004 -0.00004 -3.14121 - Item Value Threshold Converged? - Maximum Force 0.075549 0.000450 NO - RMS Force 0.021787 0.000300 NO - Maximum Displacement 0.219043 0.001800 NO - RMS Displacement 0.054457 0.001200 NO - Predicted change in Energy=-4.902722D-02 - Optimization stopped. - -- Number of steps exceeded, NStep= 1 - -- Flag reset to prevent archiving. - ---------------------------- - ! Non-Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4413 -DE/DX = 0.0549 ! - ! R2 R(1,3) 1.4214 -DE/DX = 0.0021 ! - ! R3 R(2,7) 1.0813 -DE/DX = 0.0273 ! - ! R4 R(2,8) 1.0886 -DE/DX = 0.0451 ! - ! R5 R(2,16) 1.0793 -DE/DX = 0.0223 ! - ! R6 R(3,4) 1.5244 -DE/DX = -0.0014 ! - ! R7 R(3,9) 1.1032 -DE/DX = -0.0028 ! - ! R8 R(3,10) 1.0992 -DE/DX = 0.0058 ! - ! R9 R(4,5) 1.4199 -DE/DX = -0.0018 ! - ! R10 R(4,11) 1.1038 -DE/DX = -0.0014 ! - ! R11 R(4,12) 1.0978 -DE/DX = 0.0027 ! - ! R12 R(5,6) 1.4171 -DE/DX = 0.0039 ! - ! R13 R(6,13) 1.0786 -DE/DX = 0.022 ! - ! R14 R(6,14) 1.0789 -DE/DX = 0.0217 ! - ! R15 R(6,15) 1.0764 -DE/DX = 0.0161 ! - ! A1 A(2,1,3) 113.7804 -DE/DX = 0.0185 ! - ! A2 A(1,2,7) 95.601 -DE/DX = 0.0483 ! - ! A3 A(1,2,8) 114.7387 -DE/DX = -0.0695 ! - ! A4 A(1,2,16) 93.5926 -DE/DX = 0.0228 ! - ! A5 A(7,2,8) 92.8282 -DE/DX = 0.0141 ! - ! A6 A(8,2,16) 92.7208 -DE/DX = 0.0158 ! - ! A7 A(1,3,4) 107.5654 -DE/DX = 0.0048 ! - ! A8 A(1,3,9) 110.2517 -DE/DX = -0.0008 ! - ! A9 A(1,3,10) 110.5813 -DE/DX = -0.0021 ! - ! A10 A(4,3,9) 109.7523 -DE/DX = -0.0002 ! - ! A11 A(4,3,10) 110.065 -DE/DX = -0.0014 ! - ! A12 A(9,3,10) 108.6205 -DE/DX = -0.0002 ! - ! A13 A(3,4,5) 107.3763 -DE/DX = 0.0019 ! - ! A14 A(3,4,11) 109.7272 -DE/DX = -0.0001 ! - ! A15 A(3,4,12) 110.0858 -DE/DX = -0.001 ! - ! A16 A(5,4,11) 110.2822 -DE/DX = 0.0 ! - ! A17 A(5,4,12) 110.7285 -DE/DX = -0.0004 ! - ! A18 A(11,4,12) 108.6348 -DE/DX = -0.0003 ! - ! A19 A(4,5,6) 113.0888 -DE/DX = -0.0019 ! - ! A20 A(5,6,13) 109.9184 -DE/DX = 0.0056 ! - ! A21 A(5,6,14) 109.9081 -DE/DX = 0.0057 ! - ! A22 A(5,6,15) 108.7847 -DE/DX = -0.0086 ! - ! A23 A(13,6,14) 109.3539 -DE/DX = -0.0023 ! - ! A24 A(13,6,15) 109.4482 -DE/DX = -0.0002 ! - ! A25 A(14,6,15) 109.4119 -DE/DX = -0.0002 ! - ! A26 L(7,2,16,1,-1) 189.1936 -DE/DX = 0.0711 ! - ! A27 L(7,2,16,1,-2) 190.3894 -DE/DX = 0.0755 ! - ! D1 D(3,1,2,7) 49.9531 -DE/DX = 0.0383 ! - ! D2 D(3,1,2,8) -45.7731 -DE/DX = -0.0059 ! - ! D3 D(3,1,2,16) -140.4363 -DE/DX = -0.0372 ! - ! D4 D(2,1,3,4) 179.8579 -DE/DX = 0.0017 ! - ! D5 D(2,1,3,9) 60.2123 -DE/DX = -0.0005 ! - ! D6 D(2,1,3,10) -59.9257 -DE/DX = 0.0017 ! - ! D7 D(1,3,4,5) 179.9335 -DE/DX = -0.0005 ! - ! D8 D(1,3,4,11) 60.0606 -DE/DX = -0.0015 ! - ! D9 D(1,3,4,12) -59.4486 -DE/DX = -0.0004 ! - ! D10 D(9,3,4,5) -60.1034 -DE/DX = 0.0013 ! - ! D11 D(9,3,4,11) -179.9763 -DE/DX = 0.0003 ! - ! D12 D(9,3,4,12) 60.5144 -DE/DX = 0.0013 ! - ! D13 D(10,3,4,5) 59.391 -DE/DX = 0.0 ! - ! D14 D(10,3,4,11) -60.4819 -DE/DX = -0.001 ! - ! D15 D(10,3,4,12) -179.9912 -DE/DX = 0.0001 ! - ! D16 D(3,4,5,6) -179.83 -DE/DX = -0.0004 ! - ! D17 D(11,4,5,6) -60.3115 -DE/DX = 0.0005 ! - ! D18 D(12,4,5,6) 59.9595 -DE/DX = -0.0001 ! - ! D19 D(4,5,6,13) 60.1995 -DE/DX = 0.0021 ! - ! D20 D(4,5,6,14) -60.2063 -DE/DX = -0.002 ! - ! D21 D(4,5,6,15) -179.9781 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 15 0.000 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Fri Mar 22 03:31:10 2024, MaxMem= 6442450944 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.83D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Fri Mar 22 03:31:10 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l9999.exe) - - - WHEN HAVING A MEETING OF THE MINDS, - MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. - Error termination request processed by link 9999. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l9999.exe at Fri Mar 22 03:31:10 2024. - Job cpu time: 0 days 0 hours 2 minutes 59.4 seconds. - Elapsed time: 0 days 0 hours 0 minutes 7.1 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/opt_steps_better_guess.out.gz b/tests/files/gaussian/opt_steps_better_guess.out.gz new file mode 100644 index 00000000..d4443141 Binary files /dev/null and b/tests/files/gaussian/opt_steps_better_guess.out.gz differ diff --git a/tests/files/gaussian/opt_steps_cycles.out b/tests/files/gaussian/opt_steps_cycles.out deleted file mode 100644 index 3f28762a..00000000 --- a/tests/files/gaussian/opt_steps_cycles.out +++ /dev/null @@ -1,1043 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/opt/cycles/dme/Optimization/Gau-15583.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/opt/cycles/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 15584. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - -------------------------------------- - #P B3LYP/6-31+G* Opt=(MaxCycles=1) SCF - -------------------------------------- - 1/6=1,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5/1,2,3; - 4//1; - 5/5=2,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=1,18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5/2; - 7//1,2,3,16; - 1/6=1,18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 22:37:43 2024, MaxMem= 6442450944 cpu: 3.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu Mar 14 22:37:44 2024, MaxMem= 6442450944 cpu: 11.2 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 1 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:37:44 2024, MaxMem= 6442450944 cpu: 0.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Thu Mar 14 22:37:44 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:37:44 2024, MaxMem= 6442450944 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:37:44 2024, MaxMem= 6442450944 cpu: 5.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:37:44 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.765756565274 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Thu Mar 14 22:37:45 2024, MaxMem= 6442450944 cpu: 11.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.600916891672 - DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.600916891672 IErMin= 1 ErrMin= 2.81D-02 - ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 - IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.223 Goal= None Shift= 0.000 - GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=7.30D-03 MaxDP=1.39D-01 OVMax= 1.73D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.59D-03 CP: 9.76D-01 - E= -308.664320139364 Delta-E= -0.063403247692 Rises=F Damp=T - DIIS: error= 5.87D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.664320139364 IErMin= 2 ErrMin= 5.87D-03 - ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.43D-01 - IDIUse=3 WtCom= 9.41D-01 WtEn= 5.87D-02 - Coeff-Com: 0.822D-01 0.918D+00 - Coeff-En: 0.129D+00 0.871D+00 - Coeff: 0.849D-01 0.915D+00 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=1.96D-03 MaxDP=5.52D-02 DE=-6.34D-02 OVMax= 1.23D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.82D-03 CP: 9.71D-01 7.97D-01 - E= -308.743670670531 Delta-E= -0.079350531167 Rises=F Damp=F - DIIS: error= 4.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.743670670531 IErMin= 3 ErrMin= 4.95D-03 - ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-03 BMatP= 1.03D-02 - IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 - Coeff-Com: -0.113D-01 0.443D+00 0.568D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.107D-01 0.421D+00 0.590D+00 - Gap= 0.242 Goal= None Shift= 0.000 - RMSDP=7.84D-04 MaxDP=1.80D-02 DE=-7.94D-02 OVMax= 2.01D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.52D-04 CP: 9.72D-01 8.67D-01 7.27D-01 - E= -308.747718506782 Delta-E= -0.004047836251 Rises=F Damp=F - DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.747718506782 IErMin= 4 ErrMin= 2.19D-03 - ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 7.06D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 - Coeff-Com: -0.166D-01 0.101D+00 0.344D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.799D+00 - Coeff: -0.163D-01 0.983D-01 0.341D+00 0.577D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=2.68D-04 MaxDP=6.59D-03 DE=-4.05D-03 OVMax= 7.49D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.36D-04 CP: 9.71D-01 8.75D-01 7.67D-01 6.06D-01 - E= -308.748960335503 Delta-E= -0.001241828721 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.748960335503 IErMin= 5 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 1.66D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: -0.480D-02 0.174D-01 0.101D+00 0.218D+00 0.668D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.478D-02 0.174D-01 0.101D+00 0.218D+00 0.669D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=5.29D-05 MaxDP=1.09D-03 DE=-1.24D-03 OVMax= 1.50D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.44D-05 CP: 9.71D-01 8.72D-01 7.75D-01 6.44D-01 7.80D-01 - E= -308.748975921505 Delta-E= -0.000015586002 Rises=F Damp=F - DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.748975921505 IErMin= 6 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-06 BMatP= 2.83D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 - Coeff-Com: -0.156D-02 0.218D-02 0.352D-01 0.903D-01 0.419D+00 0.455D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.786D+00 - Coeff: -0.156D-02 0.217D-02 0.351D-01 0.901D-01 0.418D+00 0.456D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=4.78D-04 DE=-1.56D-05 OVMax= 5.21D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.15D-05 CP: 9.71D-01 8.71D-01 7.78D-01 6.36D-01 7.94D-01 - CP: 5.35D-01 - E= -308.748982684219 Delta-E= -0.000006762714 Rises=F Damp=F - DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.748982684219 IErMin= 7 ErrMin= 1.97D-05 - ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 9.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.430D-03 0.166D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff-Com: 0.605D+00 - Coeff: -0.430D-03 0.166D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff: 0.605D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.59D-06 MaxDP=8.76D-05 DE=-6.76D-06 OVMax= 9.21D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.95D-06 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.51D-01 7.37D-01 - E= -308.748982797128 Delta-E= -0.000000112909 Rises=F Damp=F - DIIS: error= 7.60D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.748982797128 IErMin= 8 ErrMin= 7.60D-06 - ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-04-0.169D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff-Com: 0.298D+00 0.619D+00 - Coeff: -0.240D-04-0.169D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff: 0.298D+00 0.619D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=3.13D-05 DE=-1.13D-07 OVMax= 3.36D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.01D-01 - CP: 5.58D-01 7.47D-01 7.31D-01 - E= -308.748982813002 Delta-E= -0.000000015874 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.748982813002 IErMin= 9 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.225D-04-0.668D-04-0.316D-03-0.444D-03-0.173D-02 0.110D-02 - Coeff-Com: 0.563D-01 0.203D+00 0.742D+00 - Coeff: 0.225D-04-0.668D-04-0.316D-03-0.444D-03-0.173D-02 0.110D-02 - Coeff: 0.563D-01 0.203D+00 0.742D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=8.49D-06 DE=-1.59D-08 OVMax= 5.53D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.64D-07 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.56D-01 7.72D-01 - E= -308.748982813442 Delta-E= -0.000000000440 Rises=F Damp=F - DIIS: error= 5.49D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.748982813442 IErMin=10 ErrMin= 5.49D-07 - ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-04-0.259D-04-0.210D-03-0.388D-03-0.186D-02-0.120D-02 - Coeff-Com: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Coeff: 0.116D-04-0.259D-04-0.210D-03-0.388D-03-0.186D-02-0.120D-02 - Coeff: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=7.14D-08 MaxDP=1.29D-06 DE=-4.40D-10 OVMax= 1.44D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.87D-08 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.57D-01 7.90D-01 7.36D-01 - E= -308.748982813491 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 9.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.748982813491 IErMin=11 ErrMin= 9.31D-08 - ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 5.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-05-0.221D-05-0.479D-04-0.946D-04-0.505D-03-0.510D-03 - Coeff-Com: 0.382D-03 0.810D-02 0.558D-01 0.196D+00 0.740D+00 - Coeff: 0.168D-05-0.221D-05-0.479D-04-0.946D-04-0.505D-03-0.510D-03 - Coeff: 0.382D-03 0.810D-02 0.558D-01 0.196D+00 0.740D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.87D-08 MaxDP=3.00D-07 DE=-4.87D-11 OVMax= 3.02D-07 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.60D-01 7.95D-01 7.59D-01 - CP: 9.05D-01 - E= -308.748982813495 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -308.748982813495 IErMin=12 ErrMin= 1.93D-08 - ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-14 BMatP= 2.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D-06 0.636D-06-0.528D-05-0.104D-04-0.660D-04-0.831D-04 - Coeff-Com: -0.570D-03-0.915D-03 0.114D-02 0.306D-01 0.216D+00 0.754D+00 - Coeff: -0.103D-06 0.636D-06-0.528D-05-0.104D-04-0.660D-04-0.831D-04 - Coeff: -0.570D-03-0.915D-03 0.114D-02 0.306D-01 0.216D+00 0.754D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.79D-09 MaxDP=7.52D-08 DE=-3.87D-12 OVMax= 6.01D-08 - - SCF Done: E(RB3LYP) = -308.748982813 A.U. after 12 cycles - NFock= 12 Conv=0.48D-08 -V/T= 2.0079 - KE= 3.063285857620D+02 PE=-1.227869946085D+03 EE= 3.590805066886D+02 - Leave Link 502 at Thu Mar 14 22:37:48 2024, MaxMem= 6442450944 cpu: 102.7 elap: 3.7 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16122 -19.16006 -10.23805 -10.23778 -10.22606 - Alpha occ. eigenvalues -- -10.22557 -1.05118 -1.03841 -0.77650 -0.71193 - Alpha occ. eigenvalues -- -0.66222 -0.61867 -0.53183 -0.51115 -0.49515 - Alpha occ. eigenvalues -- -0.46942 -0.46203 -0.44526 -0.40143 -0.37945 - Alpha occ. eigenvalues -- -0.34040 -0.32641 -0.31116 -0.26689 -0.25175 - Alpha virt. eigenvalues -- -0.00742 0.01418 0.01658 0.03155 0.03532 - Alpha virt. eigenvalues -- 0.03822 0.05213 0.06340 0.07097 0.07869 - Alpha virt. eigenvalues -- 0.08469 0.09534 0.10010 0.11669 0.12538 - Alpha virt. eigenvalues -- 0.14584 0.14882 0.19356 0.20224 0.20871 - Alpha virt. eigenvalues -- 0.21876 0.22144 0.22836 0.23909 0.24424 - Alpha virt. eigenvalues -- 0.25797 0.26614 0.27688 0.28052 0.29162 - Alpha virt. eigenvalues -- 0.29459 0.31497 0.31944 0.32497 0.34034 - Alpha virt. eigenvalues -- 0.37736 0.38775 0.40600 0.41614 0.60779 - Alpha virt. eigenvalues -- 0.63880 0.65129 0.66506 0.66958 0.69338 - Alpha virt. eigenvalues -- 0.71909 0.76040 0.80768 0.82853 0.84046 - Alpha virt. eigenvalues -- 0.85824 0.88285 0.90372 0.95036 0.98883 - Alpha virt. eigenvalues -- 0.99463 1.03253 1.04276 1.09188 1.10844 - Alpha virt. eigenvalues -- 1.14325 1.18230 1.18757 1.23938 1.24999 - Alpha virt. eigenvalues -- 1.27223 1.27700 1.33172 1.38939 1.41615 - Alpha virt. eigenvalues -- 1.47041 1.49193 1.50763 1.52410 1.56555 - Alpha virt. eigenvalues -- 1.63046 1.70011 1.73825 1.84565 1.85083 - Alpha virt. eigenvalues -- 1.91492 1.92436 2.01657 2.04171 2.05806 - Alpha virt. eigenvalues -- 2.08720 2.11509 2.18024 2.19310 2.22091 - Alpha virt. eigenvalues -- 2.24760 2.31195 2.32406 2.38879 2.49058 - Alpha virt. eigenvalues -- 2.51441 2.61227 2.65446 2.71286 2.77534 - Alpha virt. eigenvalues -- 2.84396 3.00083 3.01126 4.16274 4.23876 - Alpha virt. eigenvalues -- 4.31343 4.32435 4.35585 4.53839 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.566676 0.005308 0.115818 -0.020795 0.003073 0.003643 - 2 C 0.005308 5.350048 -0.132037 0.010214 0.003875 0.000109 - 3 C 0.115818 -0.132037 5.690540 -0.099772 -0.020787 0.000011 - 4 C -0.020795 0.010214 -0.099772 5.619597 0.131038 -0.138682 - 5 O 0.003073 0.003875 -0.020787 0.131038 8.397056 0.122646 - 6 C 0.003643 0.000109 0.000011 -0.138682 0.122646 5.173656 - 7 H -0.135164 0.397981 0.054385 -0.015967 0.000063 -0.000464 - 8 H -0.009291 0.325424 -0.021902 0.017952 0.000097 0.000344 - 9 H -0.049386 -0.015674 0.423580 -0.056589 0.002280 -0.000742 - 10 H -0.066730 -0.010424 0.397872 -0.041381 0.002949 0.000230 - 11 H 0.002121 0.000269 -0.060944 0.419570 -0.057147 -0.007408 - 12 H 0.001850 -0.001361 -0.043130 0.403030 -0.056570 -0.006761 - 13 H 0.000005 0.000113 0.005215 -0.016364 -0.051903 0.398501 - 14 H 0.000010 0.000095 0.005278 -0.016959 -0.052085 0.399118 - 15 H 0.000005 -0.000107 -0.006565 0.016536 -0.049798 0.396195 - 16 H -0.094342 0.430704 0.018164 -0.024626 -0.000056 -0.000272 - 7 8 9 10 11 12 - 1 O -0.135164 -0.009291 -0.049386 -0.066730 0.002121 0.001850 - 2 C 0.397981 0.325424 -0.015674 -0.010424 0.000269 -0.001361 - 3 C 0.054385 -0.021902 0.423580 0.397872 -0.060944 -0.043130 - 4 C -0.015967 0.017952 -0.056589 -0.041381 0.419570 0.403030 - 5 O 0.000063 0.000097 0.002280 0.002949 -0.057147 -0.056570 - 6 C -0.000464 0.000344 -0.000742 0.000230 -0.007408 -0.006761 - 7 H 0.593021 -0.102640 -0.006986 0.023927 -0.000060 0.000032 - 8 H -0.102640 0.686570 0.008816 -0.002621 -0.000011 0.000023 - 9 H -0.006986 0.008816 0.555680 -0.052140 0.004289 -0.006907 - 10 H 0.023927 -0.002621 -0.052140 0.567510 -0.006920 0.004237 - 11 H -0.000060 -0.000011 0.004289 -0.006920 0.565992 -0.051677 - 12 H 0.000032 0.000023 -0.006907 0.004237 -0.051677 0.563441 - 13 H 0.000000 -0.000000 0.000000 -0.000019 0.009838 -0.002496 - 14 H -0.000000 0.000000 -0.000018 -0.000001 -0.002463 0.009750 - 15 H 0.000000 -0.000000 0.000005 0.000007 -0.000170 -0.000185 - 16 H 0.010183 -0.079156 -0.000320 -0.000037 0.000007 -0.000013 - 13 14 15 16 - 1 O 0.000005 0.000010 0.000005 -0.094342 - 2 C 0.000113 0.000095 -0.000107 0.430704 - 3 C 0.005215 0.005278 -0.006565 0.018164 - 4 C -0.016364 -0.016959 0.016536 -0.024626 - 5 O -0.051903 -0.052085 -0.049798 -0.000056 - 6 C 0.398501 0.399118 0.396195 -0.000272 - 7 H 0.000000 -0.000000 0.000000 0.010183 - 8 H -0.000000 0.000000 -0.000000 -0.079156 - 9 H 0.000000 -0.000018 0.000005 -0.000320 - 10 H -0.000019 -0.000001 0.000007 -0.000037 - 11 H 0.009838 -0.002463 -0.000170 0.000007 - 12 H -0.002496 0.009750 -0.000185 -0.000013 - 13 H 0.554404 -0.049557 -0.030993 0.000000 - 14 H -0.049557 0.555239 -0.031058 -0.000000 - 15 H -0.030993 -0.031058 0.505791 0.000000 - 16 H 0.000000 -0.000000 0.000000 0.498470 - Mulliken charges: - 1 - 1 O -0.322802 - 2 C -0.364539 - 3 C -0.325727 - 4 C -0.186800 - 5 O -0.374731 - 6 C -0.340123 - 7 H 0.181688 - 8 H 0.176393 - 9 H 0.194112 - 10 H 0.183541 - 11 H 0.184713 - 12 H 0.186738 - 13 H 0.183255 - 14 H 0.182651 - 15 H 0.200336 - 16 H 0.241295 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.322802 - 2 C 0.234837 - 3 C 0.051926 - 4 C 0.184651 - 5 O -0.374731 - 6 C 0.226120 - Electronic spatial extent (au): = 955.9922 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5821 Y= 0.1976 Z= -0.6454 Tot= 0.8913 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -34.7588 YY= -40.8661 ZZ= -38.8795 - XY= 5.0539 XZ= -2.9638 YZ= 0.9855 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 3.4094 YY= -2.6980 ZZ= -0.7114 - XY= 5.0539 XZ= -2.9638 YZ= 0.9855 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.1712 YYY= 0.4799 ZZZ= -1.1974 XYY= -0.2720 - XXY= 3.5775 XXZ= -11.1444 XZZ= -1.0889 YZZ= -0.8896 - YYZ= -0.1956 XYZ= 2.4473 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1051.9101 YYYY= -111.9043 ZZZZ= -69.9814 XXXY= -1.3738 - XXXZ= -40.5744 YYYX= -4.1687 YYYZ= 1.2725 ZZZX= -5.0071 - ZZZY= 0.8909 XXYY= -204.8283 XXZZ= -199.4483 YYZZ= -29.1834 - XXYZ= 7.1455 YYXZ= -0.6531 ZZXY= -1.0190 - N-N= 2.537118708210D+02 E-N=-1.227869944202D+03 KE= 3.063285857620D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu Mar 14 22:37:49 2024, MaxMem= 6442450944 cpu: 5.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:37:49 2024, MaxMem= 6442450944 cpu: 5.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:37:49 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:37:50 2024, MaxMem= 6442450944 cpu: 20.7 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-2.29024668D-01 7.77498172D-02-2.53931984D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.034336498 0.022941479 -0.039264121 - 2 6 0.040250142 0.013654956 -0.029187282 - 3 6 -0.003192753 0.010329330 -0.013218942 - 4 6 0.006925888 -0.000813478 0.007175980 - 5 8 0.002851329 -0.005663186 0.001730599 - 6 6 -0.010470216 -0.014848340 0.005339160 - 7 1 -0.043132000 -0.017680699 0.074491590 - 8 1 0.038027582 -0.021177779 -0.036405868 - 9 1 -0.000027050 0.001678983 0.002599594 - 10 1 0.001943156 -0.001397562 0.005362677 - 11 1 -0.000560908 -0.000803452 -0.001770447 - 12 1 -0.001525357 0.000294192 -0.002301687 - 13 1 -0.005165858 0.018538024 0.011161263 - 14 1 -0.004966918 0.006306381 -0.020475801 - 15 1 0.015971657 -0.004422489 0.001775513 - 16 1 -0.071265192 -0.006936360 0.032987771 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.074491590 RMS 0.022898437 - Leave Link 716 at Thu Mar 14 22:37:50 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.075548945 RMS 0.021787086 - Search for a local minimum. - Step number 1 out of a maximum of 1 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21787D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00434 0.01417 0.01419 0.01419 0.01484 - Eigenvalues --- 0.03084 0.05455 0.05455 0.05946 0.05946 - Eigenvalues --- 0.06881 0.10415 0.10419 0.10793 0.11044 - Eigenvalues --- 0.11044 0.13571 0.13571 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.21994 0.21994 - Eigenvalues --- 0.25000 0.25000 0.29882 0.33200 0.33200 - Eigenvalues --- 0.34057 0.34057 0.37220 0.37220 0.37232 - Eigenvalues --- 0.37237 0.37267 0.37286 0.42344 0.42370 - Eigenvalues --- 0.42370 0.43115 - RFO step: Lambda=-1.33216776D-01 EMin= 4.34052793D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.394 - Iteration 1 RMS(Cart)= 0.05424483 RMS(Int)= 0.00340484 - Iteration 2 RMS(Cart)= 0.00305387 RMS(Int)= 0.00156817 - Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00156816 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00156816 - ITry= 1 IFail=0 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68487 0.05487 0.00000 0.03885 0.03885 2.72373 - R2 2.68454 0.00206 0.00000 0.00146 0.00146 2.68600 - R3 2.02216 0.02726 0.00000 0.02126 0.02126 2.04343 - R4 2.02198 0.04509 0.00000 0.03516 0.03516 2.05713 - R5 2.02216 0.02233 0.00000 0.01742 0.01742 2.03958 - R6 2.88200 -0.00136 0.00000 -0.00124 -0.00124 2.88076 - R7 2.08701 -0.00276 0.00000 -0.00234 -0.00234 2.08467 - R8 2.07233 0.00584 0.00000 0.00486 0.00486 2.07719 - R9 2.68454 -0.00178 0.00000 -0.00126 -0.00126 2.68328 - R10 2.08701 -0.00143 0.00000 -0.00121 -0.00121 2.08580 - R11 2.07233 0.00272 0.00000 0.00226 0.00226 2.07459 - R12 2.67528 0.00387 0.00000 0.00270 0.00270 2.67798 - R13 2.02117 0.02199 0.00000 0.01713 0.01713 2.03829 - R14 2.02191 0.02173 0.00000 0.01694 0.01694 2.03885 - R15 2.02145 0.01613 0.00000 0.01257 0.01257 2.03403 - A1 1.96677 0.01854 0.00000 0.01907 0.01907 1.98584 - A2 1.57028 0.04833 0.00000 0.09699 0.09827 1.66855 - A3 2.09426 -0.06946 0.00000 -0.09337 -0.09169 2.00257 - A4 1.57131 0.02278 0.00000 0.06135 0.06219 1.63350 - A5 1.57103 0.01413 0.00000 0.04112 0.04912 1.62016 - A6 1.57056 0.01576 0.00000 0.04070 0.04773 1.61828 - A7 1.87178 0.00476 0.00000 0.00559 0.00559 1.87737 - A8 1.92421 -0.00076 0.00000 0.00006 0.00005 1.92426 - A9 1.93292 -0.00215 0.00000 -0.00292 -0.00292 1.93001 - A10 1.91508 -0.00020 0.00000 0.00046 0.00045 1.91554 - A11 1.92291 -0.00141 0.00000 -0.00191 -0.00191 1.92100 - A12 1.89700 -0.00022 0.00000 -0.00121 -0.00121 1.89579 - A13 1.87178 0.00187 0.00000 0.00229 0.00229 1.87407 - A14 1.91508 -0.00014 0.00000 0.00002 0.00002 1.91510 - A15 1.92291 -0.00104 0.00000 -0.00155 -0.00155 1.92136 - A16 1.92421 -0.00002 0.00000 0.00058 0.00058 1.92479 - A17 1.93292 -0.00037 0.00000 -0.00035 -0.00035 1.93258 - A18 1.89700 -0.00029 0.00000 -0.00096 -0.00096 1.89604 - A19 1.97573 -0.00190 0.00000 -0.00196 -0.00196 1.97377 - A20 1.91076 0.00557 0.00000 0.00769 0.00768 1.91844 - A21 1.91042 0.00568 0.00000 0.00785 0.00783 1.91826 - A22 1.91067 -0.00863 0.00000 -0.01202 -0.01201 1.89865 - A23 1.91083 -0.00227 0.00000 -0.00221 -0.00224 1.90859 - A24 1.91090 -0.00018 0.00000 -0.00068 -0.00067 1.91023 - A25 1.91022 -0.00016 0.00000 -0.00063 -0.00062 1.90960 - A26 3.14159 0.07111 0.00000 0.15833 0.16046 3.30205 - A27 3.14159 0.07555 0.00000 0.18585 0.18133 3.32292 - D1 0.78233 0.03834 0.00000 0.09221 0.08952 0.87185 - D2 -0.78845 -0.00590 0.00000 -0.01129 -0.01044 -0.79889 - D3 -2.35927 -0.03720 0.00000 -0.09364 -0.09181 -2.45108 - D4 3.13507 0.00168 0.00000 0.00404 0.00404 3.13911 - D5 1.05080 -0.00050 0.00000 0.00010 0.00010 1.05090 - D6 -1.04937 0.00167 0.00000 0.00348 0.00347 -1.04590 - D7 3.14159 -0.00053 0.00000 -0.00116 -0.00116 3.14043 - D8 1.05148 -0.00154 0.00000 -0.00322 -0.00322 1.04826 - D9 -1.03649 -0.00044 0.00000 -0.00108 -0.00108 -1.03757 - D10 -1.05148 0.00126 0.00000 0.00247 0.00247 -1.04900 - D11 3.14159 0.00025 0.00000 0.00041 0.00041 -3.14118 - D12 1.05363 0.00135 0.00000 0.00255 0.00255 1.05618 - D13 1.03649 -0.00002 0.00000 0.00007 0.00008 1.03657 - D14 -1.05363 -0.00102 0.00000 -0.00198 -0.00198 -1.05561 - D15 3.14159 0.00007 0.00000 0.00015 0.00015 -3.14144 - D16 -3.13783 -0.00042 0.00000 -0.00079 -0.00079 -3.13863 - D17 -1.05356 0.00052 0.00000 0.00092 0.00093 -1.05263 - D18 1.04661 -0.00010 0.00000 -0.00012 -0.00012 1.04649 - D19 1.04719 0.00207 0.00000 0.00345 0.00349 1.05068 - D20 -1.04739 -0.00203 0.00000 -0.00337 -0.00341 -1.05080 - D21 -3.14117 -0.00003 0.00000 -0.00004 -0.00004 -3.14121 - Item Value Threshold Converged? - Maximum Force 0.075549 0.000450 NO - RMS Force 0.021787 0.000300 NO - Maximum Displacement 0.219043 0.001800 NO - RMS Displacement 0.054457 0.001200 NO - Predicted change in Energy=-4.902722D-02 - Optimization stopped. - -- Number of steps exceeded, NStep= 1 - -- Flag reset to prevent archiving. - ---------------------------- - ! Non-Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4413 -DE/DX = 0.0549 ! - ! R2 R(1,3) 1.4214 -DE/DX = 0.0021 ! - ! R3 R(2,7) 1.0813 -DE/DX = 0.0273 ! - ! R4 R(2,8) 1.0886 -DE/DX = 0.0451 ! - ! R5 R(2,16) 1.0793 -DE/DX = 0.0223 ! - ! R6 R(3,4) 1.5244 -DE/DX = -0.0014 ! - ! R7 R(3,9) 1.1032 -DE/DX = -0.0028 ! - ! R8 R(3,10) 1.0992 -DE/DX = 0.0058 ! - ! R9 R(4,5) 1.4199 -DE/DX = -0.0018 ! - ! R10 R(4,11) 1.1038 -DE/DX = -0.0014 ! - ! R11 R(4,12) 1.0978 -DE/DX = 0.0027 ! - ! R12 R(5,6) 1.4171 -DE/DX = 0.0039 ! - ! R13 R(6,13) 1.0786 -DE/DX = 0.022 ! - ! R14 R(6,14) 1.0789 -DE/DX = 0.0217 ! - ! R15 R(6,15) 1.0764 -DE/DX = 0.0161 ! - ! A1 A(2,1,3) 113.7804 -DE/DX = 0.0185 ! - ! A2 A(1,2,7) 95.601 -DE/DX = 0.0483 ! - ! A3 A(1,2,8) 114.7387 -DE/DX = -0.0695 ! - ! A4 A(1,2,16) 93.5926 -DE/DX = 0.0228 ! - ! A5 A(7,2,8) 92.8282 -DE/DX = 0.0141 ! - ! A6 A(8,2,16) 92.7208 -DE/DX = 0.0158 ! - ! A7 A(1,3,4) 107.5654 -DE/DX = 0.0048 ! - ! A8 A(1,3,9) 110.2517 -DE/DX = -0.0008 ! - ! A9 A(1,3,10) 110.5813 -DE/DX = -0.0021 ! - ! A10 A(4,3,9) 109.7523 -DE/DX = -0.0002 ! - ! A11 A(4,3,10) 110.065 -DE/DX = -0.0014 ! - ! A12 A(9,3,10) 108.6205 -DE/DX = -0.0002 ! - ! A13 A(3,4,5) 107.3763 -DE/DX = 0.0019 ! - ! A14 A(3,4,11) 109.7272 -DE/DX = -0.0001 ! - ! A15 A(3,4,12) 110.0858 -DE/DX = -0.001 ! - ! A16 A(5,4,11) 110.2822 -DE/DX = 0.0 ! - ! A17 A(5,4,12) 110.7285 -DE/DX = -0.0004 ! - ! A18 A(11,4,12) 108.6348 -DE/DX = -0.0003 ! - ! A19 A(4,5,6) 113.0888 -DE/DX = -0.0019 ! - ! A20 A(5,6,13) 109.9184 -DE/DX = 0.0056 ! - ! A21 A(5,6,14) 109.9081 -DE/DX = 0.0057 ! - ! A22 A(5,6,15) 108.7847 -DE/DX = -0.0086 ! - ! A23 A(13,6,14) 109.3539 -DE/DX = -0.0023 ! - ! A24 A(13,6,15) 109.4482 -DE/DX = -0.0002 ! - ! A25 A(14,6,15) 109.4119 -DE/DX = -0.0002 ! - ! A26 L(7,2,16,1,-1) 189.1936 -DE/DX = 0.0711 ! - ! A27 L(7,2,16,1,-2) 190.3894 -DE/DX = 0.0755 ! - ! D1 D(3,1,2,7) 49.9531 -DE/DX = 0.0383 ! - ! D2 D(3,1,2,8) -45.7731 -DE/DX = -0.0059 ! - ! D3 D(3,1,2,16) -140.4363 -DE/DX = -0.0372 ! - ! D4 D(2,1,3,4) 179.8579 -DE/DX = 0.0017 ! - ! D5 D(2,1,3,9) 60.2123 -DE/DX = -0.0005 ! - ! D6 D(2,1,3,10) -59.9257 -DE/DX = 0.0017 ! - ! D7 D(1,3,4,5) 179.9335 -DE/DX = -0.0005 ! - ! D8 D(1,3,4,11) 60.0606 -DE/DX = -0.0015 ! - ! D9 D(1,3,4,12) -59.4486 -DE/DX = -0.0004 ! - ! D10 D(9,3,4,5) -60.1034 -DE/DX = 0.0013 ! - ! D11 D(9,3,4,11) -179.9763 -DE/DX = 0.0003 ! - ! D12 D(9,3,4,12) 60.5144 -DE/DX = 0.0013 ! - ! D13 D(10,3,4,5) 59.391 -DE/DX = 0.0 ! - ! D14 D(10,3,4,11) -60.4819 -DE/DX = -0.001 ! - ! D15 D(10,3,4,12) -179.9912 -DE/DX = 0.0001 ! - ! D16 D(3,4,5,6) -179.83 -DE/DX = -0.0004 ! - ! D17 D(11,4,5,6) -60.3115 -DE/DX = 0.0005 ! - ! D18 D(12,4,5,6) 59.9595 -DE/DX = -0.0001 ! - ! D19 D(4,5,6,13) 60.1995 -DE/DX = 0.0021 ! - ! D20 D(4,5,6,14) -60.2063 -DE/DX = -0.002 ! - ! D21 D(4,5,6,15) -179.9781 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 15 0.000 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:37:50 2024, MaxMem= 6442450944 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.83D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Thu Mar 14 22:37:50 2024, MaxMem= 6442450944 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l9999.exe) - - - SCIENCE IS LONG AND LIFE IS SHORT. - - DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN - Error termination request processed by link 9999. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l9999.exe at Thu Mar 14 22:37:50 2024. - Job cpu time: 0 days 0 hours 2 minutes 57.1 seconds. - Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/opt_steps_cycles.out.gz b/tests/files/gaussian/opt_steps_cycles.out.gz new file mode 100644 index 00000000..c757212e Binary files /dev/null and b/tests/files/gaussian/opt_steps_cycles.out.gz differ diff --git a/tests/files/gaussian/opt_steps_from_structure.out b/tests/files/gaussian/opt_steps_from_structure.out deleted file mode 100644 index d73139a2..00000000 --- a/tests/files/gaussian/opt_steps_from_structure.out +++ /dev/null @@ -1,3045 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/opt/convergence/dme/Optimization/Gau-8200.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/opt/convergence/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 8201. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 14-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - -------------------------------------- - #P B3LYP/6-31+G* Opt=(MaxCycles=5) SCF - -------------------------------------- - 1/6=5,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5/1,2,3; - 4//1; - 5/5=2,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=5,18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5/2; - 7//1,2,3,16; - 1/6=5,18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu Mar 14 22:23:10 2024, MaxMem= 6442450944 cpu: 3.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu Mar 14 22:23:10 2024, MaxMem= 6442450944 cpu: 11.7 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 5 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:10 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Thu Mar 14 22:23:10 2024, MaxMem= 6442450944 cpu: 0.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:10 2024, MaxMem= 6442450944 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:11 2024, MaxMem= 6442450944 cpu: 6.2 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:11 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.765756565274 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Thu Mar 14 22:23:11 2024, MaxMem= 6442450944 cpu: 11.0 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.600916891673 - DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.600916891673 IErMin= 1 ErrMin= 2.81D-02 - ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 - IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.223 Goal= None Shift= 0.000 - GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=7.30D-03 MaxDP=1.39D-01 OVMax= 1.73D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.59D-03 CP: 9.76D-01 - E= -308.664320139365 Delta-E= -0.063403247692 Rises=F Damp=T - DIIS: error= 5.87D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.664320139365 IErMin= 2 ErrMin= 5.87D-03 - ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.43D-01 - IDIUse=3 WtCom= 9.41D-01 WtEn= 5.87D-02 - Coeff-Com: 0.822D-01 0.918D+00 - Coeff-En: 0.129D+00 0.871D+00 - Coeff: 0.849D-01 0.915D+00 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=1.96D-03 MaxDP=5.52D-02 DE=-6.34D-02 OVMax= 1.23D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.82D-03 CP: 9.71D-01 7.97D-01 - E= -308.743670670531 Delta-E= -0.079350531167 Rises=F Damp=F - DIIS: error= 4.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.743670670531 IErMin= 3 ErrMin= 4.95D-03 - ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-03 BMatP= 1.03D-02 - IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 - Coeff-Com: -0.113D-01 0.443D+00 0.568D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.107D-01 0.421D+00 0.590D+00 - Gap= 0.242 Goal= None Shift= 0.000 - RMSDP=7.84D-04 MaxDP=1.80D-02 DE=-7.94D-02 OVMax= 2.01D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.52D-04 CP: 9.72D-01 8.67D-01 7.27D-01 - E= -308.747718506781 Delta-E= -0.004047836250 Rises=F Damp=F - DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.747718506781 IErMin= 4 ErrMin= 2.19D-03 - ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 7.06D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 - Coeff-Com: -0.166D-01 0.101D+00 0.344D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.799D+00 - Coeff: -0.163D-01 0.983D-01 0.341D+00 0.577D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=2.68D-04 MaxDP=6.59D-03 DE=-4.05D-03 OVMax= 7.49D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.36D-04 CP: 9.71D-01 8.75D-01 7.67D-01 6.06D-01 - E= -308.748960335503 Delta-E= -0.001241828722 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.748960335503 IErMin= 5 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 1.66D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: -0.480D-02 0.174D-01 0.101D+00 0.218D+00 0.668D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.478D-02 0.174D-01 0.101D+00 0.218D+00 0.669D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=5.29D-05 MaxDP=1.09D-03 DE=-1.24D-03 OVMax= 1.50D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.44D-05 CP: 9.71D-01 8.72D-01 7.75D-01 6.44D-01 7.80D-01 - E= -308.748975921506 Delta-E= -0.000015586003 Rises=F Damp=F - DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.748975921506 IErMin= 6 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-06 BMatP= 2.83D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 - Coeff-Com: -0.156D-02 0.218D-02 0.352D-01 0.903D-01 0.419D+00 0.455D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.786D+00 - Coeff: -0.156D-02 0.217D-02 0.351D-01 0.901D-01 0.418D+00 0.456D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=4.78D-04 DE=-1.56D-05 OVMax= 5.21D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.15D-05 CP: 9.71D-01 8.71D-01 7.78D-01 6.36D-01 7.94D-01 - CP: 5.35D-01 - E= -308.748982684220 Delta-E= -0.000006762714 Rises=F Damp=F - DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.748982684220 IErMin= 7 ErrMin= 1.97D-05 - ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 9.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.430D-03 0.166D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff-Com: 0.605D+00 - Coeff: -0.430D-03 0.166D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff: 0.605D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.59D-06 MaxDP=8.76D-05 DE=-6.76D-06 OVMax= 9.21D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.95D-06 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.51D-01 7.37D-01 - E= -308.748982797127 Delta-E= -0.000000112907 Rises=F Damp=F - DIIS: error= 7.60D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.748982797127 IErMin= 8 ErrMin= 7.60D-06 - ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-04-0.169D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff-Com: 0.298D+00 0.619D+00 - Coeff: -0.240D-04-0.169D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff: 0.298D+00 0.619D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=3.13D-05 DE=-1.13D-07 OVMax= 3.36D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.01D-01 - CP: 5.58D-01 7.47D-01 7.31D-01 - E= -308.748982813001 Delta-E= -0.000000015874 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.748982813001 IErMin= 9 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.225D-04-0.668D-04-0.316D-03-0.444D-03-0.173D-02 0.110D-02 - Coeff-Com: 0.563D-01 0.203D+00 0.742D+00 - Coeff: 0.225D-04-0.668D-04-0.316D-03-0.444D-03-0.173D-02 0.110D-02 - Coeff: 0.563D-01 0.203D+00 0.742D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=8.49D-06 DE=-1.59D-08 OVMax= 5.53D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.64D-07 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.56D-01 7.72D-01 - E= -308.748982813443 Delta-E= -0.000000000442 Rises=F Damp=F - DIIS: error= 5.49D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.748982813443 IErMin=10 ErrMin= 5.49D-07 - ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-04-0.259D-04-0.210D-03-0.388D-03-0.186D-02-0.120D-02 - Coeff-Com: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Coeff: 0.116D-04-0.259D-04-0.210D-03-0.388D-03-0.186D-02-0.120D-02 - Coeff: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=7.14D-08 MaxDP=1.29D-06 DE=-4.42D-10 OVMax= 1.44D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.87D-08 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.57D-01 7.90D-01 7.36D-01 - E= -308.748982813491 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 9.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.748982813491 IErMin=11 ErrMin= 9.31D-08 - ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 5.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-05-0.221D-05-0.479D-04-0.946D-04-0.505D-03-0.510D-03 - Coeff-Com: 0.382D-03 0.810D-02 0.558D-01 0.196D+00 0.740D+00 - Coeff: 0.168D-05-0.221D-05-0.479D-04-0.946D-04-0.505D-03-0.510D-03 - Coeff: 0.382D-03 0.810D-02 0.558D-01 0.196D+00 0.740D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.87D-08 MaxDP=3.00D-07 DE=-4.79D-11 OVMax= 3.02D-07 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 9.71D-01 8.71D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.60D-01 7.95D-01 7.59D-01 - CP: 9.05D-01 - E= -308.748982813493 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -308.748982813493 IErMin=12 ErrMin= 1.93D-08 - ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-14 BMatP= 2.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D-06 0.636D-06-0.528D-05-0.104D-04-0.660D-04-0.831D-04 - Coeff-Com: -0.570D-03-0.915D-03 0.114D-02 0.306D-01 0.216D+00 0.754D+00 - Coeff: -0.103D-06 0.636D-06-0.528D-05-0.104D-04-0.660D-04-0.831D-04 - Coeff: -0.570D-03-0.915D-03 0.114D-02 0.306D-01 0.216D+00 0.754D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.79D-09 MaxDP=7.52D-08 DE=-2.16D-12 OVMax= 6.01D-08 - - SCF Done: E(RB3LYP) = -308.748982813 A.U. after 12 cycles - NFock= 12 Conv=0.48D-08 -V/T= 2.0079 - KE= 3.063285857620D+02 PE=-1.227869946085D+03 EE= 3.590805066886D+02 - Leave Link 502 at Thu Mar 14 22:23:15 2024, MaxMem= 6442450944 cpu: 105.4 elap: 3.8 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16122 -19.16006 -10.23805 -10.23778 -10.22606 - Alpha occ. eigenvalues -- -10.22557 -1.05118 -1.03841 -0.77650 -0.71193 - Alpha occ. eigenvalues -- -0.66222 -0.61867 -0.53183 -0.51115 -0.49515 - Alpha occ. eigenvalues -- -0.46942 -0.46203 -0.44526 -0.40143 -0.37945 - Alpha occ. eigenvalues -- -0.34040 -0.32641 -0.31116 -0.26689 -0.25175 - Alpha virt. eigenvalues -- -0.00742 0.01418 0.01658 0.03155 0.03532 - Alpha virt. eigenvalues -- 0.03822 0.05213 0.06340 0.07097 0.07869 - Alpha virt. eigenvalues -- 0.08469 0.09534 0.10010 0.11669 0.12538 - Alpha virt. eigenvalues -- 0.14584 0.14882 0.19356 0.20224 0.20871 - Alpha virt. eigenvalues -- 0.21876 0.22144 0.22836 0.23909 0.24424 - Alpha virt. eigenvalues -- 0.25797 0.26614 0.27688 0.28052 0.29162 - Alpha virt. eigenvalues -- 0.29459 0.31497 0.31944 0.32497 0.34034 - Alpha virt. eigenvalues -- 0.37736 0.38775 0.40600 0.41614 0.60779 - Alpha virt. eigenvalues -- 0.63880 0.65129 0.66506 0.66958 0.69338 - Alpha virt. eigenvalues -- 0.71909 0.76040 0.80768 0.82853 0.84046 - Alpha virt. eigenvalues -- 0.85824 0.88285 0.90372 0.95036 0.98883 - Alpha virt. eigenvalues -- 0.99463 1.03253 1.04276 1.09188 1.10844 - Alpha virt. eigenvalues -- 1.14325 1.18230 1.18757 1.23938 1.24999 - Alpha virt. eigenvalues -- 1.27223 1.27700 1.33172 1.38939 1.41615 - Alpha virt. eigenvalues -- 1.47041 1.49193 1.50763 1.52410 1.56555 - Alpha virt. eigenvalues -- 1.63046 1.70011 1.73825 1.84565 1.85083 - Alpha virt. eigenvalues -- 1.91492 1.92436 2.01657 2.04171 2.05806 - Alpha virt. eigenvalues -- 2.08720 2.11509 2.18024 2.19310 2.22091 - Alpha virt. eigenvalues -- 2.24760 2.31195 2.32406 2.38879 2.49058 - Alpha virt. eigenvalues -- 2.51441 2.61227 2.65446 2.71286 2.77534 - Alpha virt. eigenvalues -- 2.84396 3.00083 3.01126 4.16274 4.23876 - Alpha virt. eigenvalues -- 4.31343 4.32435 4.35585 4.53839 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.566676 0.005308 0.115818 -0.020795 0.003073 0.003643 - 2 C 0.005308 5.350048 -0.132037 0.010214 0.003875 0.000109 - 3 C 0.115818 -0.132037 5.690540 -0.099772 -0.020787 0.000011 - 4 C -0.020795 0.010214 -0.099772 5.619597 0.131038 -0.138682 - 5 O 0.003073 0.003875 -0.020787 0.131038 8.397056 0.122646 - 6 C 0.003643 0.000109 0.000011 -0.138682 0.122646 5.173656 - 7 H -0.135164 0.397981 0.054385 -0.015967 0.000063 -0.000464 - 8 H -0.009291 0.325424 -0.021902 0.017952 0.000097 0.000344 - 9 H -0.049386 -0.015674 0.423580 -0.056589 0.002280 -0.000742 - 10 H -0.066730 -0.010424 0.397872 -0.041381 0.002949 0.000230 - 11 H 0.002121 0.000269 -0.060944 0.419570 -0.057147 -0.007408 - 12 H 0.001850 -0.001361 -0.043130 0.403030 -0.056570 -0.006761 - 13 H 0.000005 0.000113 0.005215 -0.016364 -0.051903 0.398501 - 14 H 0.000010 0.000095 0.005278 -0.016959 -0.052085 0.399118 - 15 H 0.000005 -0.000107 -0.006565 0.016536 -0.049798 0.396195 - 16 H -0.094342 0.430704 0.018164 -0.024626 -0.000056 -0.000272 - 7 8 9 10 11 12 - 1 O -0.135164 -0.009291 -0.049386 -0.066730 0.002121 0.001850 - 2 C 0.397981 0.325424 -0.015674 -0.010424 0.000269 -0.001361 - 3 C 0.054385 -0.021902 0.423580 0.397872 -0.060944 -0.043130 - 4 C -0.015967 0.017952 -0.056589 -0.041381 0.419570 0.403030 - 5 O 0.000063 0.000097 0.002280 0.002949 -0.057147 -0.056570 - 6 C -0.000464 0.000344 -0.000742 0.000230 -0.007408 -0.006761 - 7 H 0.593021 -0.102640 -0.006986 0.023927 -0.000060 0.000032 - 8 H -0.102640 0.686570 0.008816 -0.002621 -0.000011 0.000023 - 9 H -0.006986 0.008816 0.555680 -0.052140 0.004289 -0.006907 - 10 H 0.023927 -0.002621 -0.052140 0.567510 -0.006920 0.004237 - 11 H -0.000060 -0.000011 0.004289 -0.006920 0.565992 -0.051677 - 12 H 0.000032 0.000023 -0.006907 0.004237 -0.051677 0.563441 - 13 H 0.000000 -0.000000 0.000000 -0.000019 0.009838 -0.002496 - 14 H -0.000000 0.000000 -0.000018 -0.000001 -0.002463 0.009750 - 15 H 0.000000 -0.000000 0.000005 0.000007 -0.000170 -0.000185 - 16 H 0.010183 -0.079156 -0.000320 -0.000037 0.000007 -0.000013 - 13 14 15 16 - 1 O 0.000005 0.000010 0.000005 -0.094342 - 2 C 0.000113 0.000095 -0.000107 0.430704 - 3 C 0.005215 0.005278 -0.006565 0.018164 - 4 C -0.016364 -0.016959 0.016536 -0.024626 - 5 O -0.051903 -0.052085 -0.049798 -0.000056 - 6 C 0.398501 0.399118 0.396195 -0.000272 - 7 H 0.000000 -0.000000 0.000000 0.010183 - 8 H -0.000000 0.000000 -0.000000 -0.079156 - 9 H 0.000000 -0.000018 0.000005 -0.000320 - 10 H -0.000019 -0.000001 0.000007 -0.000037 - 11 H 0.009838 -0.002463 -0.000170 0.000007 - 12 H -0.002496 0.009750 -0.000185 -0.000013 - 13 H 0.554404 -0.049557 -0.030993 0.000000 - 14 H -0.049557 0.555239 -0.031058 -0.000000 - 15 H -0.030993 -0.031058 0.505791 0.000000 - 16 H 0.000000 -0.000000 0.000000 0.498470 - Mulliken charges: - 1 - 1 O -0.322802 - 2 C -0.364539 - 3 C -0.325727 - 4 C -0.186800 - 5 O -0.374731 - 6 C -0.340123 - 7 H 0.181688 - 8 H 0.176393 - 9 H 0.194112 - 10 H 0.183541 - 11 H 0.184713 - 12 H 0.186738 - 13 H 0.183255 - 14 H 0.182651 - 15 H 0.200336 - 16 H 0.241295 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.322802 - 2 C 0.234837 - 3 C 0.051926 - 4 C 0.184651 - 5 O -0.374731 - 6 C 0.226120 - Electronic spatial extent (au): = 955.9922 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5821 Y= 0.1976 Z= -0.6454 Tot= 0.8913 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -34.7588 YY= -40.8661 ZZ= -38.8795 - XY= 5.0539 XZ= -2.9638 YZ= 0.9855 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 3.4094 YY= -2.6980 ZZ= -0.7114 - XY= 5.0539 XZ= -2.9638 YZ= 0.9855 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.1712 YYY= 0.4799 ZZZ= -1.1974 XYY= -0.2720 - XXY= 3.5775 XXZ= -11.1444 XZZ= -1.0889 YZZ= -0.8896 - YYZ= -0.1956 XYZ= 2.4473 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1051.9101 YYYY= -111.9043 ZZZZ= -69.9814 XXXY= -1.3738 - XXXZ= -40.5744 YYYX= -4.1687 YYYZ= 1.2725 ZZZX= -5.0071 - ZZZY= 0.8909 XXYY= -204.8283 XXZZ= -199.4483 YYZZ= -29.1834 - XXYZ= 7.1455 YYXZ= -0.6531 ZZXY= -1.0190 - N-N= 2.537118708210D+02 E-N=-1.227869944202D+03 KE= 3.063285857620D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu Mar 14 22:23:16 2024, MaxMem= 6442450944 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:16 2024, MaxMem= 6442450944 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:16 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 21.1 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-2.29024668D-01 7.77498172D-02-2.53931984D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.034336498 0.022941479 -0.039264121 - 2 6 0.040250142 0.013654956 -0.029187282 - 3 6 -0.003192753 0.010329330 -0.013218942 - 4 6 0.006925888 -0.000813478 0.007175980 - 5 8 0.002851329 -0.005663186 0.001730599 - 6 6 -0.010470216 -0.014848340 0.005339160 - 7 1 -0.043132000 -0.017680699 0.074491590 - 8 1 0.038027582 -0.021177779 -0.036405868 - 9 1 -0.000027050 0.001678983 0.002599594 - 10 1 0.001943156 -0.001397562 0.005362677 - 11 1 -0.000560908 -0.000803452 -0.001770447 - 12 1 -0.001525357 0.000294192 -0.002301687 - 13 1 -0.005165858 0.018538024 0.011161263 - 14 1 -0.004966918 0.006306381 -0.020475801 - 15 1 0.015971657 -0.004422489 0.001775513 - 16 1 -0.071265192 -0.006936360 0.032987771 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.074491590 RMS 0.022898437 - Leave Link 716 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.075548945 RMS 0.021787086 - Search for a local minimum. - Step number 1 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21787D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00434 0.01417 0.01419 0.01419 0.01484 - Eigenvalues --- 0.03084 0.05455 0.05455 0.05946 0.05946 - Eigenvalues --- 0.06881 0.10415 0.10419 0.10793 0.11044 - Eigenvalues --- 0.11044 0.13571 0.13571 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.21994 0.21994 - Eigenvalues --- 0.25000 0.25000 0.29882 0.33200 0.33200 - Eigenvalues --- 0.34057 0.34057 0.37220 0.37220 0.37232 - Eigenvalues --- 0.37237 0.37267 0.37286 0.42344 0.42370 - Eigenvalues --- 0.42370 0.43115 - RFO step: Lambda=-1.33216776D-01 EMin= 4.34052793D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.394 - Iteration 1 RMS(Cart)= 0.05424481 RMS(Int)= 0.00340484 - Iteration 2 RMS(Cart)= 0.00305387 RMS(Int)= 0.00156817 - Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00156816 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00156816 - ITry= 1 IFail=0 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68487 0.05487 0.00000 0.03885 0.03885 2.72373 - R2 2.68454 0.00206 0.00000 0.00146 0.00146 2.68600 - R3 2.02216 0.02726 0.00000 0.02126 0.02126 2.04343 - R4 2.02198 0.04509 0.00000 0.03516 0.03516 2.05713 - R5 2.02216 0.02233 0.00000 0.01742 0.01742 2.03958 - R6 2.88200 -0.00136 0.00000 -0.00124 -0.00124 2.88076 - R7 2.08701 -0.00276 0.00000 -0.00234 -0.00234 2.08467 - R8 2.07233 0.00584 0.00000 0.00486 0.00486 2.07719 - R9 2.68454 -0.00178 0.00000 -0.00126 -0.00126 2.68328 - R10 2.08701 -0.00143 0.00000 -0.00121 -0.00121 2.08580 - R11 2.07233 0.00272 0.00000 0.00226 0.00226 2.07459 - R12 2.67528 0.00387 0.00000 0.00270 0.00270 2.67798 - R13 2.02117 0.02199 0.00000 0.01713 0.01713 2.03829 - R14 2.02191 0.02173 0.00000 0.01694 0.01694 2.03885 - R15 2.02145 0.01613 0.00000 0.01257 0.01257 2.03403 - A1 1.96677 0.01854 0.00000 0.01907 0.01907 1.98584 - A2 1.57028 0.04833 0.00000 0.09699 0.09827 1.66855 - A3 2.09426 -0.06946 0.00000 -0.09337 -0.09169 2.00257 - A4 1.57131 0.02278 0.00000 0.06135 0.06219 1.63350 - A5 1.57103 0.01413 0.00000 0.04112 0.04912 1.62016 - A6 1.57056 0.01576 0.00000 0.04070 0.04773 1.61828 - A7 1.87178 0.00476 0.00000 0.00559 0.00559 1.87737 - A8 1.92421 -0.00076 0.00000 0.00006 0.00005 1.92426 - A9 1.93292 -0.00215 0.00000 -0.00292 -0.00292 1.93001 - A10 1.91508 -0.00020 0.00000 0.00046 0.00045 1.91554 - A11 1.92291 -0.00141 0.00000 -0.00191 -0.00191 1.92100 - A12 1.89700 -0.00022 0.00000 -0.00121 -0.00121 1.89579 - A13 1.87178 0.00187 0.00000 0.00229 0.00229 1.87407 - A14 1.91508 -0.00014 0.00000 0.00002 0.00002 1.91510 - A15 1.92291 -0.00104 0.00000 -0.00155 -0.00155 1.92136 - A16 1.92421 -0.00002 0.00000 0.00058 0.00058 1.92479 - A17 1.93292 -0.00037 0.00000 -0.00035 -0.00035 1.93258 - A18 1.89700 -0.00029 0.00000 -0.00096 -0.00096 1.89604 - A19 1.97573 -0.00190 0.00000 -0.00196 -0.00196 1.97377 - A20 1.91076 0.00557 0.00000 0.00769 0.00768 1.91844 - A21 1.91042 0.00568 0.00000 0.00785 0.00783 1.91826 - A22 1.91067 -0.00863 0.00000 -0.01202 -0.01201 1.89865 - A23 1.91083 -0.00227 0.00000 -0.00221 -0.00224 1.90859 - A24 1.91090 -0.00018 0.00000 -0.00068 -0.00067 1.91023 - A25 1.91022 -0.00016 0.00000 -0.00063 -0.00062 1.90960 - A26 3.14159 0.07111 0.00000 0.15833 0.16046 3.30205 - A27 3.14159 0.07555 0.00000 0.18585 0.18133 3.32292 - D1 0.78233 0.03834 0.00000 0.09221 0.08952 0.87185 - D2 -0.78845 -0.00590 0.00000 -0.01129 -0.01044 -0.79889 - D3 -2.35927 -0.03720 0.00000 -0.09364 -0.09181 -2.45108 - D4 3.13507 0.00168 0.00000 0.00404 0.00404 3.13911 - D5 1.05080 -0.00050 0.00000 0.00010 0.00010 1.05090 - D6 -1.04937 0.00167 0.00000 0.00348 0.00347 -1.04590 - D7 3.14159 -0.00053 0.00000 -0.00116 -0.00116 3.14043 - D8 1.05148 -0.00154 0.00000 -0.00322 -0.00322 1.04826 - D9 -1.03649 -0.00044 0.00000 -0.00108 -0.00108 -1.03757 - D10 -1.05148 0.00126 0.00000 0.00247 0.00247 -1.04900 - D11 3.14159 0.00025 0.00000 0.00041 0.00041 -3.14118 - D12 1.05363 0.00135 0.00000 0.00255 0.00255 1.05618 - D13 1.03649 -0.00002 0.00000 0.00007 0.00008 1.03657 - D14 -1.05363 -0.00102 0.00000 -0.00198 -0.00198 -1.05561 - D15 3.14159 0.00007 0.00000 0.00015 0.00015 -3.14144 - D16 -3.13783 -0.00042 0.00000 -0.00079 -0.00079 -3.13863 - D17 -1.05356 0.00052 0.00000 0.00092 0.00093 -1.05263 - D18 1.04661 -0.00010 0.00000 -0.00012 -0.00012 1.04649 - D19 1.04719 0.00207 0.00000 0.00345 0.00349 1.05068 - D20 -1.04739 -0.00203 0.00000 -0.00337 -0.00341 -1.05080 - D21 -3.14117 -0.00003 0.00000 -0.00004 -0.00004 -3.14121 - Item Value Threshold Converged? - Maximum Force 0.075549 0.000450 NO - RMS Force 0.021787 0.000300 NO - Maximum Displacement 0.219043 0.001800 NO - RMS Displacement 0.054457 0.001200 NO - Predicted change in Energy=-4.902722D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.661646 -0.730351 0.307190 - 2 6 0 -2.195766 -1.980982 0.784773 - 3 6 0 -0.241206 -0.679588 0.298981 - 4 6 0 0.167132 0.690731 -0.229582 - 5 8 0 1.586281 0.737647 -0.234623 - 6 6 0 2.099855 1.971785 -0.705154 - 7 1 0 -1.597913 -2.014098 1.685195 - 8 1 0 -1.718810 -2.867721 0.370970 - 9 1 0 0.165296 -1.468301 -0.356496 - 10 1 0 0.156567 -0.826482 1.313103 - 11 1 0 -0.239437 1.479520 0.426771 - 12 1 0 -0.230109 0.837867 -1.242388 - 13 1 0 1.755784 2.777027 -0.075380 - 14 1 0 1.770770 2.144407 -1.718049 - 15 1 0 3.175184 1.931770 -0.680291 - 16 1 0 -2.986980 -2.001231 0.050978 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.441335 0.000000 - 3 C 1.421370 2.397900 0.000000 - 4 C 2.377400 3.708134 1.524432 0.000000 - 5 O 3.605220 4.768017 2.373394 1.419933 0.000000 - 6 C 4.740809 6.024667 3.676769 2.366999 1.417128 - 7 H 1.884400 1.081334 2.354391 3.754711 4.625677 - 8 H 2.139085 1.088589 2.641292 4.071857 4.928392 - 9 H 2.079127 2.672069 1.103161 2.162760 2.626835 - 10 H 2.080144 2.673101 1.099202 2.163776 2.624126 - 11 H 2.630685 3.991298 2.162886 1.103759 2.078716 - 12 H 2.628650 3.989875 2.163010 1.097827 2.079641 - 13 H 4.911913 6.244458 4.009526 2.626827 2.052598 - 14 H 4.913991 6.246307 4.011409 2.626853 2.052696 - 15 H 5.608648 6.804641 4.410203 3.285071 2.036949 - 16 H 1.853993 1.079298 3.057371 4.156176 5.338327 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.939235 0.000000 - 8 H 6.257880 1.571774 0.000000 - 9 H 3.962104 2.752326 2.457120 0.000000 - 10 H 3.959802 2.151065 2.927679 1.788734 0.000000 - 11 H 2.644970 3.954042 4.592402 3.076843 2.502009 - 12 H 2.646341 4.309911 4.307034 2.501912 3.074103 - 13 H 1.078618 6.107518 6.643433 4.542190 4.179792 - 14 H 1.078912 6.342180 6.454657 4.181272 4.540894 - 15 H 1.076360 6.629317 6.934799 4.552445 4.549025 - 16 H 6.498652 2.144840 1.568902 3.222871 3.585370 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788266 0.000000 - 13 H 2.432403 3.010983 0.000000 - 14 H 3.013844 2.436558 1.760339 0.000000 - 15 H 3.617976 3.620580 1.759282 1.759129 0.000000 - 16 H 4.450375 4.163366 6.733612 6.553774 7.346803 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.18D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.733233 -0.527297 0.057884 - 2 6 0 3.032743 0.095855 0.037818 - 3 6 0 0.653999 0.395724 -0.001948 - 4 6 0 -0.640944 -0.408226 0.024156 - 5 8 0 -1.716049 0.517491 -0.034192 - 6 6 0 -2.988316 -0.106322 -0.013013 - 7 1 0 2.820211 0.808453 0.822877 - 8 1 0 3.152339 0.875994 -0.711920 - 9 1 0 0.707600 0.986110 -0.932290 - 10 1 0 0.687227 1.085070 0.853588 - 11 1 0 -0.694343 -0.998428 0.955336 - 12 1 0 -0.674415 -1.096954 -0.830102 - 13 1 0 -3.104268 -0.673720 0.896949 - 14 1 0 -3.088195 -0.765995 -0.860896 - 15 1 0 -3.748218 0.654513 -0.060234 - 16 1 0 3.459700 -0.658782 -0.604923 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8112127 1.2799769 1.2360849 - Leave Link 202 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 252.3605128249 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 5.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:17 2024, MaxMem= 6442450944 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.001447 -0.000471 0.000101 Ang= 0.17 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.807802494401 - Leave Link 401 at Thu Mar 14 22:23:18 2024, MaxMem= 6442450944 cpu: 12.8 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.791830457354 - DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.791830457354 IErMin= 1 ErrMin= 2.50D-03 - ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 1.83D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.661 Goal= None Shift= 0.000 - GapD= 0.661 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.40D-03 MaxDP=3.60D-02 OVMax= 1.86D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.39D-03 CP: 9.93D-01 - E= -308.794839350180 Delta-E= -0.003008892826 Rises=F Damp=F - DIIS: error= 5.48D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.794839350180 IErMin= 2 ErrMin= 5.48D-04 - ErrMax= 5.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-05 BMatP= 1.83D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 - Coeff-Com: 0.521D-01 0.948D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.519D-01 0.948D+00 - Gap= 0.261 Goal= None Shift= 0.000 - RMSDP=2.14D-04 MaxDP=4.63D-03 DE=-3.01D-03 OVMax= 3.85D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.87D-04 CP: 9.94D-01 9.28D-01 - E= -308.794859498432 Delta-E= -0.000020148252 Rises=F Damp=F - DIIS: error= 5.84D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.794859498432 IErMin= 2 ErrMin= 5.48D-04 - ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-05 BMatP= 9.19D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 - Coeff-Com: -0.188D-01 0.503D+00 0.516D+00 - Coeff-En: 0.000D+00 0.440D+00 0.560D+00 - Coeff: -0.187D-01 0.503D+00 0.516D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=9.84D-05 MaxDP=1.75D-03 DE=-2.01D-05 OVMax= 2.24D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.99D-05 CP: 9.93D-01 9.72D-01 6.51D-01 - E= -308.794941313197 Delta-E= -0.000081814766 Rises=F Damp=F - DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.794941313197 IErMin= 4 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 9.13D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: -0.135D-01 0.175D+00 0.241D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.135D-01 0.175D+00 0.240D+00 0.598D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=2.21D-05 MaxDP=4.61D-04 DE=-8.18D-05 OVMax= 4.82D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.48D-05 CP: 9.93D-01 9.80D-01 6.44D-01 7.05D-01 - E= -308.794943874537 Delta-E= -0.000002561340 Rises=F Damp=F - DIIS: error= 4.46D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.794943874537 IErMin= 5 ErrMin= 4.46D-05 - ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 3.93D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.568D-02 0.567D-01 0.919D-01 0.342D+00 0.515D+00 - Coeff: -0.568D-02 0.567D-01 0.919D-01 0.342D+00 0.515D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=5.76D-06 MaxDP=1.64D-04 DE=-2.56D-06 OVMax= 1.68D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.42D-06 CP: 9.93D-01 9.80D-01 6.46D-01 7.50D-01 7.83D-01 - E= -308.794944362258 Delta-E= -0.000000487721 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.794944362258 IErMin= 6 ErrMin= 1.06D-05 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 6.61D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-03-0.347D-02 0.188D-02 0.527D-01 0.202D+00 0.747D+00 - Coeff: -0.274D-03-0.347D-02 0.188D-02 0.527D-01 0.202D+00 0.747D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.94D-06 MaxDP=3.89D-05 DE=-4.88D-07 OVMax= 4.61D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.06D-06 CP: 9.93D-01 9.79D-01 6.50D-01 7.63D-01 8.22D-01 - CP: 7.83D-01 - E= -308.794944384279 Delta-E= -0.000000022021 Rises=F Damp=F - DIIS: error= 2.99D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.794944384279 IErMin= 7 ErrMin= 2.99D-06 - ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.73D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.982D-04-0.391D-02-0.250D-02 0.131D-01 0.803D-01 0.382D+00 - Coeff-Com: 0.531D+00 - Coeff: 0.982D-04-0.391D-02-0.250D-02 0.131D-01 0.803D-01 0.382D+00 - Coeff: 0.531D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.91D-07 MaxDP=1.07D-05 DE=-2.20D-08 OVMax= 1.17D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.74D-07 CP: 9.93D-01 9.79D-01 6.50D-01 7.65D-01 8.20D-01 - CP: 8.05D-01 7.41D-01 - E= -308.794944386491 Delta-E= -0.000000002211 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.794944386491 IErMin= 8 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.76D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.905D-04-0.145D-02-0.153D-02-0.195D-02 0.830D-02 0.757D-01 - Coeff-Com: 0.270D+00 0.651D+00 - Coeff: 0.905D-04-0.145D-02-0.153D-02-0.195D-02 0.830D-02 0.757D-01 - Coeff: 0.270D+00 0.651D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.32D-07 MaxDP=3.90D-06 DE=-2.21D-09 OVMax= 4.03D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.03D-07 CP: 9.93D-01 9.79D-01 6.50D-01 7.65D-01 8.20D-01 - CP: 8.15D-01 7.84D-01 8.88D-01 - E= -308.794944386707 Delta-E= -0.000000000216 Rises=F Damp=F - DIIS: error= 3.02D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.794944386707 IErMin= 9 ErrMin= 3.02D-07 - ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 2.98D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.392D-04-0.498D-03-0.614D-03-0.200D-02-0.108D-02 0.123D-01 - Coeff-Com: 0.106D+00 0.335D+00 0.551D+00 - Coeff: 0.392D-04-0.498D-03-0.614D-03-0.200D-02-0.108D-02 0.123D-01 - Coeff: 0.106D+00 0.335D+00 0.551D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.18D-08 MaxDP=9.29D-07 DE=-2.16D-10 OVMax= 1.04D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 3.16D-08 CP: 9.93D-01 9.79D-01 6.50D-01 7.65D-01 8.21D-01 - CP: 8.15D-01 7.98D-01 9.06D-01 8.34D-01 - E= -308.794944386730 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 6.87D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.794944386730 IErMin=10 ErrMin= 6.87D-08 - ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 2.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.447D-05-0.238D-04-0.532D-04-0.605D-03-0.131D-02-0.456D-02 - Coeff-Com: 0.114D-01 0.556D-01 0.229D+00 0.710D+00 - Coeff: 0.447D-05-0.238D-04-0.532D-04-0.605D-03-0.131D-02-0.456D-02 - Coeff: 0.114D-01 0.556D-01 0.229D+00 0.710D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.63D-08 MaxDP=2.55D-07 DE=-2.32D-11 OVMax= 3.65D-07 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.04D-08 CP: 9.93D-01 9.79D-01 6.50D-01 7.65D-01 8.21D-01 - CP: 8.15D-01 8.03D-01 9.15D-01 8.67D-01 8.27D-01 - E= -308.794944386732 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.39D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.794944386732 IErMin=11 ErrMin= 2.39D-08 - ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-14 BMatP= 1.70D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.363D-06 0.171D-04 0.137D-04-0.104D-03-0.393D-03-0.222D-02 - Coeff-Com: -0.147D-02 0.356D-02 0.533D-01 0.246D+00 0.701D+00 - Coeff: -0.363D-06 0.171D-04 0.137D-04-0.104D-03-0.393D-03-0.222D-02 - Coeff: -0.147D-02 0.356D-02 0.533D-01 0.246D+00 0.701D+00 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=3.11D-09 MaxDP=6.52D-08 DE=-2.05D-12 OVMax= 6.88D-08 - - SCF Done: E(RB3LYP) = -308.794944387 A.U. after 11 cycles - NFock= 11 Conv=0.31D-08 -V/T= 2.0086 - KE= 3.061519046941D+02 PE=-1.225212953901D+03 EE= 3.579055919950D+02 - Leave Link 502 at Thu Mar 14 22:23:21 2024, MaxMem= 6442450944 cpu: 94.9 elap: 3.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:22 2024, MaxMem= 6442450944 cpu: 5.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:22 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 23.7 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-9.12205316D-02 6.50204486D-02-1.75713536D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.018679130 0.007334874 -0.021486212 - 2 6 0.058700675 0.013282222 -0.044221626 - 3 6 -0.005679487 0.003931607 -0.006469554 - 4 6 0.004463737 -0.000570321 0.005753482 - 5 8 0.002541898 -0.003355691 0.000852448 - 6 6 -0.008126280 -0.011357254 0.004050303 - 7 1 -0.047119221 -0.010658307 0.048523686 - 8 1 0.023648096 -0.008242955 -0.022547798 - 9 1 0.000351579 0.000837044 0.001801629 - 10 1 0.001826361 -0.000830445 0.002994910 - 11 1 -0.000550515 -0.000532523 -0.001542310 - 12 1 -0.001249483 0.000344651 -0.001719879 - 13 1 -0.003527508 0.013074996 0.007588315 - 14 1 -0.003271523 0.004594772 -0.014265448 - 15 1 0.011113835 -0.003220067 0.001362893 - 16 1 -0.051801297 -0.004632603 0.039325162 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.058700675 RMS 0.019108719 - Leave Link 716 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.060154121 RMS 0.015521667 - Search for a local minimum. - Step number 2 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15522D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -4.60D-02 DEPred=-4.90D-02 R= 9.37D-01 - TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8070D-01 - Trust test= 9.37D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. - Quartic linear search produced a step of 2.00000. - Iteration 1 RMS(Cart)= 0.08769409 RMS(Int)= 0.02398641 - Iteration 2 RMS(Cart)= 0.02460681 RMS(Int)= 0.00731635 - Iteration 3 RMS(Cart)= 0.00125890 RMS(Int)= 0.00724379 - Iteration 4 RMS(Cart)= 0.00001316 RMS(Int)= 0.00724378 - Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00724378 - ITry= 1 IFail=0 DXMaxC= 4.93D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.72373 0.02202 0.07771 0.00000 0.07771 2.80144 - R2 2.68600 -0.00200 0.00292 0.00000 0.00292 2.68892 - R3 2.04343 0.01468 0.04253 0.00000 0.04253 2.08595 - R4 2.05713 0.02565 0.07032 0.00000 0.07032 2.12745 - R5 2.03958 0.01133 0.03483 0.00000 0.03483 2.07441 - R6 2.88076 -0.00127 -0.00249 0.00000 -0.00249 2.87827 - R7 2.08467 -0.00154 -0.00468 0.00000 -0.00468 2.07999 - R8 2.07719 0.00353 0.00972 0.00000 0.00972 2.08691 - R9 2.68328 -0.00128 -0.00252 0.00000 -0.00252 2.68077 - R10 2.08580 -0.00109 -0.00242 0.00000 -0.00242 2.08338 - R11 2.07459 0.00208 0.00452 0.00000 0.00452 2.07911 - R12 2.67798 0.00173 0.00541 0.00000 0.00541 2.68339 - R13 2.03829 0.01532 0.03425 0.00000 0.03425 2.07255 - R14 2.03885 0.01513 0.03388 0.00000 0.03388 2.07273 - R15 2.03403 0.01125 0.02514 0.00000 0.02514 2.05917 - A1 1.98584 0.00485 0.03814 0.00000 0.03814 2.02398 - A2 1.66855 0.03510 0.19654 0.00000 0.20129 1.86984 - A3 2.00257 -0.04061 -0.18337 0.00000 -0.16304 1.83953 - A4 1.63350 0.02288 0.12438 0.00000 0.12679 1.76029 - A5 1.62016 0.01918 0.09825 0.00000 0.13332 1.75348 - A6 1.61828 0.01947 0.09545 0.00000 0.12647 1.74476 - A7 1.87737 0.00172 0.01117 0.00000 0.01116 1.88853 - A8 1.92426 -0.00003 0.00010 0.00000 0.00004 1.92430 - A9 1.93001 -0.00048 -0.00583 0.00000 -0.00582 1.92419 - A10 1.91554 0.00028 0.00091 0.00000 0.00087 1.91641 - A11 1.92100 -0.00101 -0.00382 0.00000 -0.00381 1.91719 - A12 1.89579 -0.00047 -0.00243 0.00000 -0.00243 1.89335 - A13 1.87407 0.00103 0.00457 0.00000 0.00457 1.87864 - A14 1.91510 0.00008 0.00003 0.00000 0.00002 1.91512 - A15 1.92136 -0.00068 -0.00310 0.00000 -0.00310 1.91826 - A16 1.92479 0.00017 0.00116 0.00000 0.00115 1.92594 - A17 1.93258 -0.00018 -0.00069 0.00000 -0.00069 1.93189 - A18 1.89604 -0.00041 -0.00192 0.00000 -0.00193 1.89411 - A19 1.97377 -0.00136 -0.00391 0.00000 -0.00391 1.96986 - A20 1.91844 0.00414 0.01536 0.00000 0.01527 1.93370 - A21 1.91826 0.00422 0.01567 0.00000 0.01558 1.93383 - A22 1.89865 -0.00628 -0.02403 0.00000 -0.02396 1.87469 - A23 1.90859 -0.00180 -0.00449 0.00000 -0.00472 1.90387 - A24 1.91023 -0.00017 -0.00134 0.00000 -0.00128 1.90895 - A25 1.90960 -0.00014 -0.00124 0.00000 -0.00118 1.90842 - A26 3.30205 0.05798 0.32092 0.00000 0.32807 3.63013 - A27 3.32292 0.06015 0.36266 0.00000 0.34249 3.66541 - D1 0.87185 0.02915 0.17904 0.00000 0.16769 1.03953 - D2 -0.79889 -0.00287 -0.02088 0.00000 -0.01834 -0.81723 - D3 -2.45108 -0.03101 -0.18362 0.00000 -0.17481 -2.62588 - D4 3.13911 0.00123 0.00808 0.00000 0.00810 -3.13597 - D5 1.05090 -0.00013 0.00021 0.00000 0.00020 1.05110 - D6 -1.04590 0.00078 0.00695 0.00000 0.00693 -1.03897 - D7 3.14043 -0.00018 -0.00232 0.00000 -0.00233 3.13810 - D8 1.04826 -0.00105 -0.00644 0.00000 -0.00645 1.04180 - D9 -1.03757 -0.00016 -0.00216 0.00000 -0.00218 -1.03976 - D10 -1.04900 0.00097 0.00494 0.00000 0.00496 -1.04404 - D11 -3.14118 0.00011 0.00083 0.00000 0.00084 -3.14034 - D12 1.05618 0.00099 0.00510 0.00000 0.00511 1.06128 - D13 1.03657 -0.00005 0.00015 0.00000 0.00016 1.03673 - D14 -1.05561 -0.00092 -0.00397 0.00000 -0.00396 -1.05957 - D15 -3.14144 -0.00004 0.00031 0.00000 0.00031 -3.14113 - D16 -3.13863 -0.00037 -0.00159 0.00000 -0.00159 -3.14022 - D17 -1.05263 0.00044 0.00185 0.00000 0.00186 -1.05078 - D18 1.04649 -0.00008 -0.00025 0.00000 -0.00025 1.04624 - D19 1.05068 0.00155 0.00697 0.00000 0.00720 1.05788 - D20 -1.05080 -0.00151 -0.00681 0.00000 -0.00705 -1.05784 - D21 -3.14121 -0.00003 -0.00008 0.00000 -0.00008 -3.14129 - Item Value Threshold Converged? - Maximum Force 0.060154 0.000450 NO - RMS Force 0.015522 0.000300 NO - Maximum Displacement 0.493171 0.001800 NO - RMS Displacement 0.106629 0.001200 NO - Predicted change in Energy=-5.437126D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.626492 -0.745759 0.286745 - 2 6 0 -2.209013 -2.016864 0.779331 - 3 6 0 -0.205463 -0.672808 0.280541 - 4 6 0 0.198319 0.698320 -0.245628 - 5 8 0 1.615587 0.759703 -0.242333 - 6 6 0 2.115138 2.002181 -0.714638 - 7 1 0 -1.858887 -2.154433 1.817090 - 8 1 0 -1.631918 -2.831559 0.259084 - 9 1 0 0.213599 -1.458646 -0.366256 - 10 1 0 0.188912 -0.813285 1.302455 - 11 1 0 -0.220955 1.484406 0.403782 - 12 1 0 -0.194501 0.839531 -1.263584 - 13 1 0 1.765293 2.827840 -0.083177 - 14 1 0 1.797149 2.182050 -1.748846 - 15 1 0 3.202948 1.952560 -0.674931 - 16 1 0 -3.144714 -2.051237 0.206362 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.482457 0.000000 - 3 C 1.422914 2.463633 0.000000 - 4 C 2.387199 3.770678 1.523117 0.000000 - 5 O 3.613506 4.835359 2.375229 1.418601 0.000000 - 6 C 4.749078 6.089577 3.678469 2.365210 1.419990 - 7 H 2.092923 1.103838 2.700001 4.077389 4.980501 - 8 H 2.085990 1.125799 2.587555 4.008060 4.867739 - 9 H 2.078594 2.737339 1.100682 2.160390 2.627166 - 10 H 2.081326 2.733552 1.104343 2.163700 2.626036 - 11 H 2.638725 4.043798 2.160787 1.102477 2.077390 - 12 H 2.639558 4.048550 2.161391 1.100219 2.079842 - 13 H 4.940816 6.325361 4.033697 2.648897 2.079647 - 14 H 4.943381 6.330236 4.034734 2.649033 2.079811 - 15 H 5.615090 6.867352 4.407125 3.284085 2.032181 - 16 H 2.003928 1.097730 3.247270 4.352037 5.546457 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.283308 0.000000 - 8 H 6.193029 1.713884 0.000000 - 9 H 3.964157 3.089712 2.383668 0.000000 - 10 H 3.963061 2.501402 2.911611 1.789328 0.000000 - 11 H 2.641266 4.233369 4.543051 3.073004 2.500997 - 12 H 2.643393 4.607012 4.226298 2.500673 3.076257 - 13 H 1.096744 6.447382 6.609613 4.567478 4.202706 - 14 H 1.096839 6.699820 6.397387 4.204028 4.568248 - 15 H 1.089665 6.978519 6.865574 4.546186 4.543607 - 16 H 6.704064 2.063600 1.703007 3.457936 3.721157 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.787924 0.000000 - 13 H 2.446860 3.031092 0.000000 - 14 H 3.032039 2.450409 1.786760 0.000000 - 15 H 3.620207 3.623258 1.784136 1.783881 0.000000 - 16 H 4.592179 4.384181 6.928015 6.794524 7.556446 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.44D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.725631 -0.512659 0.038587 - 2 6 0 3.079351 0.091516 0.028970 - 3 6 0 0.635468 0.400585 -0.008461 - 4 6 0 -0.658901 -0.401794 0.017674 - 5 8 0 -1.736722 0.519573 -0.024919 - 6 6 0 -3.006620 -0.115469 -0.003639 - 7 1 0 3.149133 0.747189 0.914228 - 8 1 0 3.057889 0.859952 -0.793506 - 9 1 0 0.682343 1.002830 -0.928572 - 10 1 0 0.671020 1.083204 0.858915 - 11 1 0 -0.705180 -1.003525 0.940298 - 12 1 0 -0.695156 -1.082600 -0.845849 - 13 1 0 -3.133258 -0.702050 0.914366 - 14 1 0 -3.126219 -0.776319 -0.870836 - 15 1 0 -3.763448 0.667662 -0.039517 - 16 1 0 3.655820 -0.700670 -0.466140 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8419403 1.2517866 1.2107323 - Leave Link 202 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 249.8869465587 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 5.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:23 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999994 -0.003163 -0.001215 0.000223 Ang= -0.39 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.853543752316 - Leave Link 401 at Thu Mar 14 22:23:24 2024, MaxMem= 6442450944 cpu: 13.0 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.839331629200 - DIIS: error= 3.33D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.839331629200 IErMin= 1 ErrMin= 3.33D-03 - ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-03 BMatP= 5.38D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.664 Goal= None Shift= 0.000 - GapD= 0.664 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.91D-03 MaxDP=5.71D-02 OVMax= 2.84D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.90D-03 CP: 9.92D-01 - E= -308.847608933752 Delta-E= -0.008277304552 Rises=F Damp=F - DIIS: error= 8.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.847608933752 IErMin= 2 ErrMin= 8.96D-04 - ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 5.38D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 - Coeff-Com: 0.531D-01 0.947D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.526D-01 0.947D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.35D-04 MaxDP=4.52D-03 DE=-8.28D-03 OVMax= 5.27D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.28D-04 CP: 9.93D-01 9.70D-01 - E= -308.847739245711 Delta-E= -0.000130311959 Rises=F Damp=F - DIIS: error= 6.71D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.847739245711 IErMin= 3 ErrMin= 6.71D-04 - ErrMax= 6.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 2.21D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 - Coeff-Com: -0.128D-01 0.427D+00 0.586D+00 - Coeff-En: 0.000D+00 0.253D+00 0.747D+00 - Coeff: -0.127D-01 0.426D+00 0.587D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=9.60D-05 MaxDP=2.88D-03 DE=-1.30D-04 OVMax= 2.34D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.66D-05 CP: 9.92D-01 9.92D-01 7.17D-01 - E= -308.847852718952 Delta-E= -0.000113473241 Rises=F Damp=F - DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.847852718952 IErMin= 4 ErrMin= 2.02D-04 - ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.31D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 - Coeff-Com: -0.105D-01 0.126D+00 0.277D+00 0.607D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.105D-01 0.126D+00 0.277D+00 0.608D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.70D-05 MaxDP=5.41D-04 DE=-1.13D-04 OVMax= 6.11D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.03D-05 CP: 9.92D-01 9.98D-01 7.13D-01 7.59D-01 - E= -308.847860953176 Delta-E= -0.000008234224 Rises=F Damp=F - DIIS: error= 7.12D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.847860953176 IErMin= 5 ErrMin= 7.12D-05 - ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-07 BMatP= 1.07D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.465D-02 0.419D-01 0.111D+00 0.319D+00 0.533D+00 - Coeff: -0.465D-02 0.419D-01 0.111D+00 0.319D+00 0.533D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=7.83D-06 MaxDP=2.21D-04 DE=-8.23D-06 OVMax= 2.49D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 6.21D-06 CP: 9.92D-01 9.98D-01 7.24D-01 7.81D-01 8.12D-01 - E= -308.847861653542 Delta-E= -0.000000700366 Rises=F Damp=F - DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.847861653542 IErMin= 6 ErrMin= 1.83D-05 - ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 9.99D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-03-0.221D-02 0.502D-02 0.497D-01 0.254D+00 0.694D+00 - Coeff: -0.346D-03-0.221D-02 0.502D-02 0.497D-01 0.254D+00 0.694D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=2.43D-06 MaxDP=4.76D-05 DE=-7.00D-07 OVMax= 6.35D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.50D-06 CP: 9.92D-01 9.98D-01 7.26D-01 7.94D-01 8.35D-01 - CP: 7.52D-01 - E= -308.847861726900 Delta-E= -0.000000073358 Rises=F Damp=F - DIIS: error= 4.21D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.847861726900 IErMin= 7 ErrMin= 4.21D-06 - ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 8.84D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-03-0.289D-02-0.413D-02-0.548D-03 0.545D-01 0.229D+00 - Coeff-Com: 0.724D+00 - Coeff: 0.135D-03-0.289D-02-0.413D-02-0.548D-03 0.545D-01 0.229D+00 - Coeff: 0.724D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=5.48D-07 MaxDP=1.27D-05 DE=-7.34D-08 OVMax= 1.14D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.28D-07 CP: 9.92D-01 9.98D-01 7.26D-01 7.95D-01 8.46D-01 - CP: 7.64D-01 8.51D-01 - E= -308.847861728882 Delta-E= -0.000000001982 Rises=F Damp=F - DIIS: error= 2.21D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.847861728882 IErMin= 8 ErrMin= 2.21D-06 - ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 2.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.896D-04-0.137D-02-0.247D-02-0.353D-02 0.116D-01 0.731D-01 - Coeff-Com: 0.356D+00 0.567D+00 - Coeff: 0.896D-04-0.137D-02-0.247D-02-0.353D-02 0.116D-01 0.731D-01 - Coeff: 0.356D+00 0.567D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.78D-07 MaxDP=3.83D-06 DE=-1.98D-09 OVMax= 3.81D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.27D-07 CP: 9.92D-01 9.98D-01 7.26D-01 7.96D-01 8.45D-01 - CP: 7.73D-01 8.68D-01 7.61D-01 - E= -308.847861729249 Delta-E= -0.000000000366 Rises=F Damp=F - DIIS: error= 2.87D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.847861729249 IErMin= 9 ErrMin= 2.87D-07 - ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 3.79D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.289D-04-0.371D-03-0.762D-03-0.153D-02 0.112D-02 0.147D-01 - Coeff-Com: 0.967D-01 0.228D+00 0.662D+00 - Coeff: 0.289D-04-0.371D-03-0.762D-03-0.153D-02 0.112D-02 0.147D-01 - Coeff: 0.967D-01 0.228D+00 0.662D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.91D-08 MaxDP=1.07D-06 DE=-3.66D-10 OVMax= 1.36D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 3.45D-08 CP: 9.92D-01 9.98D-01 7.26D-01 7.96D-01 8.45D-01 - CP: 7.73D-01 8.71D-01 7.99D-01 1.00D+00 - E= -308.847861729257 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.847861729257 IErMin=10 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 1.67D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.343D-05-0.183D-04-0.849D-04-0.365D-03-0.848D-03-0.171D-02 - Coeff-Com: 0.411D-02 0.536D-01 0.415D+00 0.530D+00 - Coeff: 0.343D-05-0.183D-04-0.849D-04-0.365D-03-0.848D-03-0.171D-02 - Coeff: 0.411D-02 0.536D-01 0.415D+00 0.530D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.98D-08 MaxDP=4.58D-07 DE=-8.53D-12 OVMax= 6.30D-07 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.37D-08 CP: 9.92D-01 9.98D-01 7.26D-01 7.96D-01 8.46D-01 - CP: 7.73D-01 8.74D-01 8.01D-01 9.82D-01 6.29D-01 - E= -308.847861729262 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 2.51D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.847861729262 IErMin=11 ErrMin= 2.51D-08 - ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 6.13D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.635D-06 0.185D-04 0.194D-04-0.281D-04-0.359D-03-0.158D-02 - Coeff-Com: -0.485D-02 0.289D-02 0.912D-01 0.196D+00 0.717D+00 - Coeff: -0.635D-06 0.185D-04 0.194D-04-0.281D-04-0.359D-03-0.158D-02 - Coeff: -0.485D-02 0.289D-02 0.912D-01 0.196D+00 0.717D+00 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=4.02D-09 MaxDP=7.15D-08 DE=-5.46D-12 OVMax= 9.51D-08 - - SCF Done: E(RB3LYP) = -308.847861729 A.U. after 11 cycles - NFock= 11 Conv=0.40D-08 -V/T= 2.0098 - KE= 3.058480352575D+02 PE=-1.220215750177D+03 EE= 3.556329066319D+02 - Leave Link 502 at Thu Mar 14 22:23:27 2024, MaxMem= 6442450944 cpu: 94.1 elap: 3.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:28 2024, MaxMem= 6442450944 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:28 2024, MaxMem= 6442450944 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:28 2024, MaxMem= 6442450944 cpu: 19.0 elap: 0.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 5.84535332D-02 4.15086939D-02-6.26122995D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.009691794 -0.009358352 0.005084257 - 2 6 0.065497196 0.007628710 -0.051713100 - 3 6 -0.006690173 -0.005807587 0.005066033 - 4 6 -0.000275405 -0.000013185 0.002716466 - 5 8 0.001618497 0.000803848 -0.000763039 - 6 6 -0.003048982 -0.004795519 0.001687591 - 7 1 -0.033303208 0.002907756 0.004726342 - 8 1 -0.003663395 0.004952515 0.003460225 - 9 1 0.001132968 -0.000689738 0.000292225 - 10 1 0.001387957 0.000138238 -0.001540610 - 11 1 -0.000582612 -0.000067720 -0.001071063 - 12 1 -0.000677438 0.000481382 -0.000568926 - 13 1 -0.000505028 0.002773630 0.001136680 - 14 1 -0.000424280 0.001280809 -0.002660929 - 15 1 0.001965237 -0.000768112 0.000362051 - 16 1 -0.012739540 0.000533325 0.033785796 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.065497196 RMS 0.014365433 - Leave Link 716 at Thu Mar 14 22:23:28 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.034617273 RMS 0.007899703 - Search for a local minimum. - Step number 3 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .78997D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 - ITU= 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00434 0.01417 0.01419 0.01420 0.01484 - Eigenvalues --- 0.04297 0.05352 0.05413 0.05942 0.05959 - Eigenvalues --- 0.07655 0.10203 0.10551 0.11071 0.11149 - Eigenvalues --- 0.11545 0.13601 0.13644 0.15929 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16559 0.21997 0.22090 - Eigenvalues --- 0.24999 0.25486 0.29878 0.33197 0.33203 - Eigenvalues --- 0.34041 0.34063 0.35983 0.37220 0.37228 - Eigenvalues --- 0.37253 0.37275 0.37561 0.42257 0.42370 - Eigenvalues --- 0.42913 0.43180 - RFO step: Lambda=-3.31745183D-02 EMin= 4.34054915D-03 - Quartic linear search produced a step of 0.57724. - Iteration 1 RMS(Cart)= 0.05158053 RMS(Int)= 0.03958748 - Iteration 2 RMS(Cart)= 0.03700975 RMS(Int)= 0.00561239 - Iteration 3 RMS(Cart)= 0.00267220 RMS(Int)= 0.00496768 - Iteration 4 RMS(Cart)= 0.00001680 RMS(Int)= 0.00496767 - Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00496767 - ITry= 1 IFail=0 DXMaxC= 4.88D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80144 -0.02318 0.04486 -0.11860 -0.07374 2.72770 - R2 2.68892 -0.00645 0.00168 -0.01894 -0.01726 2.67166 - R3 2.08595 -0.00648 0.02455 -0.05265 -0.02811 2.05784 - R4 2.12745 -0.00706 0.04059 -0.07572 -0.03513 2.09232 - R5 2.07441 -0.00679 0.02011 -0.04753 -0.02743 2.04698 - R6 2.87827 -0.00108 -0.00143 -0.00213 -0.00356 2.87471 - R7 2.07999 0.00075 -0.00270 0.00632 0.00362 2.08360 - R8 2.08691 -0.00095 0.00561 -0.01098 -0.00537 2.08153 - R9 2.68077 -0.00043 -0.00145 0.00075 -0.00070 2.68006 - R10 2.08338 -0.00046 -0.00140 0.00033 -0.00107 2.08231 - R11 2.07911 0.00083 0.00261 -0.00079 0.00182 2.08093 - R12 2.68339 -0.00220 0.00312 -0.01022 -0.00709 2.67630 - R13 2.07255 0.00290 0.01977 -0.01781 0.00196 2.07451 - R14 2.07273 0.00284 0.01956 -0.01770 0.00185 2.07458 - R15 2.05917 0.00201 0.01451 -0.01353 0.00099 2.06015 - A1 2.02398 -0.01402 0.02201 -0.08922 -0.06721 1.95677 - A2 1.86984 0.00956 0.11619 -0.00397 0.10865 1.97849 - A3 1.83953 0.00650 -0.09411 0.23733 0.12133 1.96086 - A4 1.76029 0.01483 0.07319 0.08060 0.14993 1.91021 - A5 1.75348 0.00955 0.07696 0.06789 0.12562 1.87910 - A6 1.74476 0.01042 0.07301 0.07727 0.12907 1.87383 - A7 1.88853 -0.00402 0.00644 -0.02863 -0.02217 1.86635 - A8 1.92430 0.00145 0.00002 0.00830 0.00826 1.93255 - A9 1.92419 0.00246 -0.00336 0.02213 0.01872 1.94291 - A10 1.91641 0.00114 0.00050 0.00322 0.00374 1.92016 - A11 1.91719 -0.00009 -0.00220 -0.00068 -0.00280 1.91439 - A12 1.89335 -0.00092 -0.00141 -0.00418 -0.00566 1.88769 - A13 1.87864 -0.00086 0.00264 -0.00739 -0.00475 1.87389 - A14 1.91512 0.00047 0.00001 0.00350 0.00351 1.91862 - A15 1.91826 0.00015 -0.00179 0.00211 0.00032 1.91858 - A16 1.92594 0.00067 0.00066 0.00555 0.00622 1.93216 - A17 1.93189 0.00024 -0.00040 0.00103 0.00064 1.93252 - A18 1.89411 -0.00065 -0.00111 -0.00466 -0.00578 1.88833 - A19 1.96986 -0.00025 -0.00226 0.00209 -0.00017 1.96969 - A20 1.93370 0.00136 0.00881 -0.00373 0.00504 1.93874 - A21 1.93383 0.00139 0.00899 -0.00375 0.00520 1.93904 - A22 1.87469 -0.00167 -0.01383 0.00882 -0.00499 1.86970 - A23 1.90387 -0.00080 -0.00272 -0.00019 -0.00301 1.90086 - A24 1.90895 -0.00017 -0.00074 -0.00061 -0.00132 1.90762 - A25 1.90842 -0.00014 -0.00068 -0.00040 -0.00105 1.90737 - A26 3.63013 0.02440 0.18938 0.07663 0.25857 3.88870 - A27 3.66541 0.03462 0.19770 0.34148 0.54965 4.21506 - D1 1.03953 0.01596 0.09679 0.14933 0.25013 1.28967 - D2 -0.81723 -0.00090 -0.01059 -0.02019 -0.02834 -0.84557 - D3 -2.62588 -0.01866 -0.10091 -0.19216 -0.29952 -2.92540 - D4 -3.13597 0.00034 0.00468 -0.00586 -0.00112 -3.13709 - D5 1.05110 0.00056 0.00012 0.00294 0.00315 1.05425 - D6 -1.03897 -0.00079 0.00400 -0.01122 -0.00736 -1.04633 - D7 3.13810 0.00041 -0.00135 0.00787 0.00653 -3.13856 - D8 1.04180 -0.00015 -0.00373 0.00357 -0.00015 1.04165 - D9 -1.03976 0.00027 -0.00126 0.00585 0.00460 -1.03516 - D10 -1.04404 0.00041 0.00286 0.00240 0.00528 -1.03877 - D11 -3.14034 -0.00015 0.00048 -0.00190 -0.00140 3.14144 - D12 1.06128 0.00027 0.00295 0.00039 0.00335 1.06463 - D13 1.03673 -0.00008 0.00009 -0.00117 -0.00110 1.03563 - D14 -1.05957 -0.00064 -0.00229 -0.00546 -0.00777 -1.06734 - D15 -3.14113 -0.00022 0.00018 -0.00318 -0.00303 3.13903 - D16 -3.14022 -0.00022 -0.00092 -0.00165 -0.00257 3.14040 - D17 -1.05078 0.00021 0.00107 0.00130 0.00237 -1.04840 - D18 1.04624 -0.00001 -0.00014 -0.00024 -0.00038 1.04586 - D19 1.05788 0.00043 0.00416 -0.00275 0.00151 1.05940 - D20 -1.05784 -0.00042 -0.00407 0.00253 -0.00164 -1.05948 - D21 -3.14129 -0.00002 -0.00005 -0.00023 -0.00028 -3.14157 - Item Value Threshold Converged? - Maximum Force 0.034617 0.000450 NO - RMS Force 0.007900 0.000300 NO - Maximum Displacement 0.488194 0.001800 NO - RMS Displacement 0.085142 0.001200 NO - Predicted change in Energy=-2.976541D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:29 2024, MaxMem= 6442450944 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.610045 -0.734369 0.229229 - 2 6 0 -2.111868 -2.002476 0.702078 - 3 6 0 -0.197575 -0.678503 0.253351 - 4 6 0 0.200210 0.698011 -0.257649 - 5 8 0 1.616871 0.762574 -0.241102 - 6 6 0 2.116256 2.005775 -0.700219 - 7 1 0 -2.031009 -2.123530 1.781268 - 8 1 0 -1.598580 -2.861503 0.228245 - 9 1 0 0.234972 -1.460393 -0.392614 - 10 1 0 0.191541 -0.822224 1.273760 - 11 1 0 -0.232906 1.478230 0.388788 - 12 1 0 -0.184686 0.844887 -1.278867 - 13 1 0 1.762363 2.831004 -0.068649 - 14 1 0 1.811047 2.195474 -1.737557 - 15 1 0 3.203975 1.953557 -0.648766 - 16 1 0 -3.165565 -2.084514 0.464704 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.443435 0.000000 - 3 C 1.413781 2.370396 0.000000 - 4 C 2.359192 3.682310 1.521231 0.000000 - 5 O 3.588181 4.736938 2.369261 1.418229 0.000000 - 6 C 4.717795 5.992457 3.669940 2.361641 1.416236 - 7 H 2.125042 1.088964 2.790003 4.134805 5.072140 - 8 H 2.127164 1.107208 2.594019 4.017695 4.867581 - 9 H 2.077953 2.645725 1.102596 2.162899 2.621866 - 10 H 2.084341 2.650568 1.101501 2.157871 2.614949 - 11 H 2.611047 3.967866 2.161270 1.101913 2.081010 - 12 H 2.607692 3.968079 2.160688 1.101183 2.080707 - 13 H 4.916681 6.242292 4.032577 2.650604 2.080699 - 14 H 4.914886 6.242104 4.032123 2.650909 2.080933 - 15 H 5.583065 6.762630 4.394553 3.279020 2.025717 - 16 H 2.073157 1.083215 3.290973 4.426362 5.610327 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.356787 0.000000 - 8 H 6.192935 1.772986 0.000000 - 9 H 3.955777 3.209390 2.389662 0.000000 - 10 H 3.949520 2.625012 2.907970 1.784923 0.000000 - 11 H 2.642500 4.259677 4.552375 3.076524 2.501084 - 12 H 2.641369 4.645948 4.243561 2.505169 3.071924 - 13 H 1.097781 6.508400 6.617304 4.566613 4.197097 - 14 H 1.097819 6.767371 6.408037 4.202171 4.560409 - 15 H 1.090187 7.066312 6.857002 4.531628 4.525023 - 16 H 6.781235 1.738414 1.764955 3.562046 3.676699 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.784523 0.000000 - 13 H 2.453639 3.033197 0.000000 - 14 H 3.035379 2.453045 1.786483 0.000000 - 15 H 3.621410 3.620663 1.784570 1.784443 0.000000 - 16 H 4.615127 4.528474 6.980778 6.923505 7.623443 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.02D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.708140 -0.531188 -0.003643 - 2 6 0 2.997377 0.117912 0.002935 - 3 6 0 0.643741 0.399297 0.001675 - 4 6 0 -0.647656 -0.404715 0.000508 - 5 8 0 -1.722411 0.520634 0.001712 - 6 6 0 -2.990765 -0.109441 -0.000775 - 7 1 0 3.256929 0.552760 0.966980 - 8 1 0 3.069029 0.919531 -0.757448 - 9 1 0 0.686420 1.046128 -0.890236 - 10 1 0 0.679153 1.043200 0.894669 - 11 1 0 -0.688737 -1.050670 0.892285 - 12 1 0 -0.688368 -1.048108 -0.892236 - 13 1 0 -3.122126 -0.736092 0.890951 - 14 1 0 -3.120968 -0.732076 -0.895527 - 15 1 0 -3.741787 0.680794 0.000364 - 16 1 0 3.768450 -0.609351 -0.220422 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8615304 1.2763893 1.2327464 - Leave Link 202 at Thu Mar 14 22:23:29 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.4553450736 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:29 2024, MaxMem= 6442450944 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.86D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:29 2024, MaxMem= 6442450944 cpu: 6.6 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:29 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999723 -0.023520 -0.000255 0.000250 Ang= -2.70 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.877666468929 - Leave Link 401 at Thu Mar 14 22:23:30 2024, MaxMem= 6442450944 cpu: 13.5 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.860077673427 - DIIS: error= 4.75D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.860077673427 IErMin= 1 ErrMin= 4.75D-03 - ErrMax= 4.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-03 BMatP= 6.79D-03 - IDIUse=3 WtCom= 9.52D-01 WtEn= 4.75D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.668 Goal= None Shift= 0.000 - GapD= 0.668 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.67D-03 MaxDP=5.53D-02 OVMax= 2.51D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.67D-03 CP: 9.98D-01 - E= -308.868964178960 Delta-E= -0.008886505533 Rises=F Damp=F - DIIS: error= 9.89D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.868964178960 IErMin= 2 ErrMin= 9.89D-04 - ErrMax= 9.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 6.79D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 - Coeff-Com: 0.124D+00 0.876D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.123D+00 0.877D+00 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.40D-04 MaxDP=6.72D-03 DE=-8.89D-03 OVMax= 6.73D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.39D-04 CP: 9.98D-01 9.88D-01 - E= -308.869144199228 Delta-E= -0.000180020267 Rises=F Damp=F - DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.869144199228 IErMin= 2 ErrMin= 9.89D-04 - ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 4.79D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 - Coeff-Com: 0.115D-01 0.462D+00 0.526D+00 - Coeff-En: 0.000D+00 0.365D+00 0.635D+00 - Coeff: 0.114D-01 0.461D+00 0.528D+00 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.50D-04 MaxDP=4.35D-03 DE=-1.80D-04 OVMax= 4.30D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.18D-04 CP: 9.98D-01 1.00D+00 7.38D-01 - E= -308.869413428456 Delta-E= -0.000269229228 Rises=F Damp=F - DIIS: error= 3.67D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.869413428456 IErMin= 4 ErrMin= 3.67D-04 - ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 3.57D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 - Coeff-Com: -0.851D-02 0.135D+00 0.280D+00 0.593D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.848D-02 0.135D+00 0.279D+00 0.594D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.40D-05 MaxDP=1.15D-03 DE=-2.69D-04 OVMax= 1.08D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.31D-05 CP: 9.98D-01 1.01D+00 7.24D-01 6.88D-01 - E= -308.869436640500 Delta-E= -0.000023212044 Rises=F Damp=F - DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.869436640500 IErMin= 5 ErrMin= 1.28D-04 - ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 3.26D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 - Coeff-Com: -0.524D-02 0.519D-01 0.127D+00 0.322D+00 0.504D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.523D-02 0.518D-01 0.127D+00 0.321D+00 0.505D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=3.39D-04 DE=-2.32D-05 OVMax= 2.75D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.52D-06 CP: 9.98D-01 1.01D+00 7.30D-01 6.89D-01 7.17D-01 - E= -308.869438815280 Delta-E= -0.000002174780 Rises=F Damp=F - DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.869438815280 IErMin= 6 ErrMin= 2.00D-05 - ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 2.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D-02 0.862D-02 0.252D-01 0.690D-01 0.179D+00 0.719D+00 - Coeff: -0.125D-02 0.862D-02 0.252D-01 0.690D-01 0.179D+00 0.719D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.09D-06 MaxDP=9.57D-05 DE=-2.17D-06 OVMax= 4.89D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.34D-06 CP: 9.98D-01 1.01D+00 7.33D-01 6.92D-01 7.18D-01 - CP: 7.72D-01 - E= -308.869438859481 Delta-E= -0.000000044201 Rises=F Damp=F - DIIS: error= 6.24D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.869438859481 IErMin= 7 ErrMin= 6.24D-06 - ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-09 BMatP= 5.91D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.271D-03 0.727D-03 0.366D-02 0.120D-01 0.536D-01 0.361D+00 - Coeff-Com: 0.570D+00 - Coeff: -0.271D-03 0.727D-03 0.366D-02 0.120D-01 0.536D-01 0.361D+00 - Coeff: 0.570D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=8.33D-07 MaxDP=2.33D-05 DE=-4.42D-08 OVMax= 1.97D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.72D-07 CP: 9.98D-01 1.01D+00 7.33D-01 6.94D-01 7.22D-01 - CP: 8.00D-01 8.39D-01 - E= -308.869438866401 Delta-E= -0.000000006920 Rises=F Damp=F - DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.869438866401 IErMin= 8 ErrMin= 2.26D-06 - ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 9.69D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.319D-04-0.782D-03-0.158D-02-0.324D-02 0.331D-02 0.924D-01 - Coeff-Com: 0.309D+00 0.601D+00 - Coeff: 0.319D-04-0.782D-03-0.158D-02-0.324D-02 0.331D-02 0.924D-01 - Coeff: 0.309D+00 0.601D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.04D-07 MaxDP=7.51D-06 DE=-6.92D-09 OVMax= 7.04D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.90D-07 CP: 9.98D-01 1.01D+00 7.33D-01 6.94D-01 7.26D-01 - CP: 8.15D-01 8.26D-01 7.41D-01 - E= -308.869438867349 Delta-E= -0.000000000948 Rises=F Damp=F - DIIS: error= 7.57D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.869438867349 IErMin= 9 ErrMin= 7.57D-07 - ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.288D-04-0.427D-03-0.949D-03-0.214D-02-0.700D-03 0.283D-01 - Coeff-Com: 0.124D+00 0.291D+00 0.561D+00 - Coeff: 0.288D-04-0.427D-03-0.949D-03-0.214D-02-0.700D-03 0.283D-01 - Coeff: 0.124D+00 0.291D+00 0.561D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.59D-08 MaxDP=1.42D-06 DE=-9.48D-10 OVMax= 1.71D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 4.97D-08 CP: 9.98D-01 1.01D+00 7.33D-01 6.94D-01 7.26D-01 - CP: 8.15D-01 8.38D-01 7.43D-01 7.63D-01 - E= -308.869438867401 Delta-E= -0.000000000052 Rises=F Damp=F - DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.869438867401 IErMin=10 ErrMin= 1.74D-07 - ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 6.05D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.945D-05-0.106D-03-0.249D-03-0.598D-03-0.553D-03 0.313D-02 - Coeff-Com: 0.236D-01 0.661D-01 0.232D+00 0.677D+00 - Coeff: 0.945D-05-0.106D-03-0.249D-03-0.598D-03-0.553D-03 0.313D-02 - Coeff: 0.236D-01 0.661D-01 0.232D+00 0.677D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.96D-08 MaxDP=4.49D-07 DE=-5.22D-11 OVMax= 3.64D-07 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.26D-08 CP: 9.98D-01 1.01D+00 7.33D-01 6.94D-01 7.26D-01 - CP: 8.15D-01 8.41D-01 7.47D-01 7.74D-01 7.78D-01 - E= -308.869438867403 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.12D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.869438867403 IErMin=11 ErrMin= 2.12D-08 - ErrMax= 2.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-14 BMatP= 3.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-05-0.102D-04-0.239D-04-0.636D-04-0.111D-03-0.530D-03 - Coeff-Com: 0.544D-03 0.461D-02 0.378D-01 0.197D+00 0.761D+00 - Coeff: 0.131D-05-0.102D-04-0.239D-04-0.636D-04-0.111D-03-0.530D-03 - Coeff: 0.544D-03 0.461D-02 0.378D-01 0.197D+00 0.761D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.56D-09 MaxDP=1.16D-07 DE=-2.05D-12 OVMax= 6.57D-08 - - SCF Done: E(RB3LYP) = -308.869438867 A.U. after 11 cycles - NFock= 11 Conv=0.46D-08 -V/T= 2.0095 - KE= 3.059748227321D+02 PE=-1.223369565801D+03 EE= 3.570699591276D+02 - Leave Link 502 at Thu Mar 14 22:23:33 2024, MaxMem= 6442450944 cpu: 93.4 elap: 3.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:33 2024, MaxMem= 6442450944 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:33 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:34 2024, MaxMem= 6442450944 cpu: 20.4 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 4.37560144D-02 2.20042264D-02 4.33491668D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.010724244 -0.020594583 0.006914456 - 2 6 0.006624948 0.001627128 -0.008762401 - 3 6 0.001725271 0.002117241 -0.000277235 - 4 6 0.002569413 -0.000858173 0.000632560 - 5 8 0.000204167 0.001000644 -0.000419390 - 6 6 -0.000934003 -0.002706556 0.000993629 - 7 1 0.005935177 0.004408851 0.007869880 - 8 1 0.000790448 0.005993638 -0.000648448 - 9 1 0.000021439 0.000547511 0.000528062 - 10 1 -0.000175004 -0.000266857 0.000143620 - 11 1 -0.000105553 -0.000007460 -0.000206545 - 12 1 -0.000271559 0.000214626 -0.000270729 - 13 1 -0.000517501 0.002105435 0.001101421 - 14 1 -0.000437513 0.000805200 -0.002217214 - 15 1 0.001813655 -0.000131278 0.000117424 - 16 1 -0.006519142 0.005744632 -0.005499090 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.020594583 RMS 0.004589840 - Leave Link 716 at Thu Mar 14 22:23:34 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.020296768 RMS 0.003545392 - Search for a local minimum. - Step number 4 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .35454D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 4 - DE= -2.16D-02 DEPred=-2.98D-02 R= 7.25D-01 - TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 8.4853D-01 2.3585D+00 - Trust test= 7.25D-01 RLast= 7.86D-01 DXMaxT set to 8.49D-01 - ITU= 1 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00434 0.01414 0.01419 0.01420 0.01484 - Eigenvalues --- 0.04883 0.05426 0.05476 0.05953 0.05978 - Eigenvalues --- 0.09710 0.10125 0.10289 0.10560 0.10978 - Eigenvalues --- 0.11046 0.13522 0.13586 0.14017 0.16000 - Eigenvalues --- 0.16000 0.16012 0.16099 0.21976 0.22121 - Eigenvalues --- 0.25002 0.25678 0.29886 0.33197 0.33205 - Eigenvalues --- 0.34041 0.34064 0.36080 0.37220 0.37251 - Eigenvalues --- 0.37274 0.37315 0.38021 0.42124 0.42370 - Eigenvalues --- 0.42598 0.43137 - RFO step: Lambda=-2.48348527D-03 EMin= 4.34059196D-03 - Quartic linear search produced a step of -0.09152. - Iteration 1 RMS(Cart)= 0.03034621 RMS(Int)= 0.00099743 - Iteration 2 RMS(Cart)= 0.00093373 RMS(Int)= 0.00046985 - Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00046985 - ITry= 1 IFail=0 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.72770 -0.02030 0.00675 -0.04962 -0.04287 2.68483 - R2 2.67166 0.00400 0.00158 0.00663 0.00821 2.67986 - R3 2.05784 0.00775 0.00257 0.01704 0.01961 2.07746 - R4 2.09232 -0.00401 0.00322 -0.01141 -0.00820 2.08412 - R5 2.04698 0.00711 0.00251 0.01530 0.01781 2.06479 - R6 2.87471 0.00108 0.00033 0.00277 0.00309 2.87780 - R7 2.08360 -0.00069 -0.00033 -0.00164 -0.00197 2.08164 - R8 2.08153 0.00011 0.00049 0.00003 0.00052 2.08206 - R9 2.68006 0.00017 0.00006 0.00022 0.00028 2.68034 - R10 2.08231 -0.00008 0.00010 -0.00044 -0.00034 2.08198 - R11 2.08093 0.00037 -0.00017 0.00136 0.00119 2.08212 - R12 2.67630 0.00004 0.00065 -0.00053 0.00012 2.67642 - R13 2.07451 0.00238 -0.00018 0.00714 0.00696 2.08146 - R14 2.07458 0.00236 -0.00017 0.00705 0.00688 2.08146 - R15 2.06015 0.00182 -0.00009 0.00537 0.00528 2.06544 - A1 1.95677 0.00275 0.00615 0.00336 0.00951 1.96628 - A2 1.97849 -0.00403 -0.00994 -0.02512 -0.03475 1.94374 - A3 1.96086 -0.00555 -0.01110 -0.01855 -0.02769 1.93317 - A4 1.91021 -0.00444 -0.01372 -0.02415 -0.03752 1.87269 - A5 1.87910 0.00336 -0.01150 0.03808 0.02842 1.90752 - A6 1.87383 0.00409 -0.01181 0.04512 0.03536 1.90918 - A7 1.86635 0.00266 0.00203 0.01006 0.01208 1.87844 - A8 1.93255 -0.00058 -0.00076 0.00116 0.00040 1.93295 - A9 1.94291 -0.00111 -0.00171 -0.00290 -0.00462 1.93829 - A10 1.92016 -0.00082 -0.00034 -0.00269 -0.00305 1.91710 - A11 1.91439 -0.00029 0.00026 -0.00122 -0.00097 1.91342 - A12 1.88769 0.00013 0.00052 -0.00437 -0.00386 1.88383 - A13 1.87389 0.00160 0.00043 0.00726 0.00769 1.88157 - A14 1.91862 -0.00036 -0.00032 -0.00091 -0.00124 1.91739 - A15 1.91858 -0.00032 -0.00003 -0.00146 -0.00149 1.91709 - A16 1.93216 -0.00045 -0.00057 0.00030 -0.00028 1.93188 - A17 1.93252 -0.00047 -0.00006 -0.00096 -0.00102 1.93150 - A18 1.88833 -0.00000 0.00053 -0.00420 -0.00368 1.88465 - A19 1.96969 0.00081 0.00002 0.00275 0.00276 1.97246 - A20 1.93874 0.00065 -0.00046 0.00529 0.00482 1.94357 - A21 1.93904 0.00060 -0.00048 0.00506 0.00458 1.94361 - A22 1.86970 -0.00035 0.00046 -0.00431 -0.00385 1.86585 - A23 1.90086 -0.00044 0.00028 -0.00228 -0.00202 1.89884 - A24 1.90762 -0.00025 0.00012 -0.00209 -0.00197 1.90566 - A25 1.90737 -0.00023 0.00010 -0.00187 -0.00177 1.90560 - A26 3.88870 -0.00847 -0.02367 -0.04928 -0.07227 3.81643 - A27 4.21506 -0.00424 -0.05031 0.04582 -0.00553 4.20953 - D1 1.28967 -0.00345 -0.02289 -0.04816 -0.07145 1.21822 - D2 -0.84557 -0.00057 0.00259 -0.06532 -0.06298 -0.90854 - D3 -2.92540 0.00080 0.02741 -0.09398 -0.06592 -2.99132 - D4 -3.13709 -0.00014 0.00010 0.00023 0.00034 -3.13675 - D5 1.05425 -0.00045 -0.00029 -0.00332 -0.00363 1.05062 - D6 -1.04633 0.00052 0.00067 0.00336 0.00404 -1.04230 - D7 -3.13856 -0.00011 -0.00060 0.00014 -0.00045 -3.13901 - D8 1.04165 -0.00033 0.00001 -0.00409 -0.00407 1.03758 - D9 -1.03516 0.00010 -0.00042 0.00253 0.00211 -1.03305 - D10 -1.03877 0.00033 -0.00048 0.00606 0.00557 -1.03319 - D11 3.14144 0.00011 0.00013 0.00183 0.00196 -3.13979 - D12 1.06463 0.00054 -0.00031 0.00844 0.00813 1.07276 - D13 1.03563 -0.00019 0.00010 -0.00169 -0.00159 1.03404 - D14 -1.06734 -0.00041 0.00071 -0.00592 -0.00521 -1.07255 - D15 3.13903 0.00002 0.00028 0.00069 0.00097 3.14000 - D16 3.14040 0.00002 0.00024 -0.00018 0.00005 3.14045 - D17 -1.04840 0.00031 -0.00022 0.00336 0.00315 -1.04526 - D18 1.04586 -0.00030 0.00003 -0.00234 -0.00230 1.04355 - D19 1.05940 0.00015 -0.00014 0.00208 0.00195 1.06135 - D20 -1.05948 -0.00015 0.00015 -0.00213 -0.00200 -1.06148 - D21 -3.14157 -0.00000 0.00003 -0.00010 -0.00007 3.14155 - Item Value Threshold Converged? - Maximum Force 0.020297 0.000450 NO - RMS Force 0.003545 0.000300 NO - Maximum Displacement 0.139009 0.001800 NO - RMS Displacement 0.030572 0.001200 NO - Predicted change in Energy=-1.508714D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:34 2024, MaxMem= 6442450944 cpu: 5.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.617377 -0.762088 0.226775 - 2 6 0 -2.110634 -2.008437 0.697774 - 3 6 0 -0.201591 -0.687404 0.259071 - 4 6 0 0.199615 0.687250 -0.259084 - 5 8 0 1.615603 0.764826 -0.231652 - 6 6 0 2.111152 2.007585 -0.696290 - 7 1 0 -1.957448 -2.116299 1.781034 - 8 1 0 -1.619268 -2.846099 0.175084 - 9 1 0 0.245073 -1.470550 -0.373855 - 10 1 0 0.178616 -0.821959 1.284378 - 11 1 0 -0.245476 1.470715 0.374869 - 12 1 0 -0.177570 0.824870 -1.285136 - 13 1 0 1.749258 2.841561 -0.074410 - 14 1 0 1.817337 2.191050 -1.741868 - 15 1 0 3.201202 1.958869 -0.632818 - 16 1 0 -3.183491 -2.031888 0.492128 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420749 0.000000 - 3 C 1.418123 2.362633 0.000000 - 4 C 2.374469 3.676895 1.522868 0.000000 - 5 O 3.604689 4.737052 2.377389 1.418377 0.000000 - 6 C 4.735512 5.991271 3.677562 2.363982 1.416301 - 7 H 2.089320 1.099342 2.727847 4.083490 5.011835 - 8 H 2.084653 1.102870 2.583956 3.997674 4.865040 - 9 H 2.081200 2.643306 1.101554 2.161329 2.625925 - 10 H 2.085114 2.644334 1.101778 2.158802 2.623198 - 11 H 2.624777 3.960755 2.161669 1.101734 2.080808 - 12 H 2.622472 3.961856 2.161510 1.101812 2.080601 - 13 H 4.940773 6.246400 4.046062 2.660179 2.086964 - 14 H 4.939012 6.246319 4.045408 2.660279 2.086998 - 15 H 5.600108 6.762070 4.401957 3.281191 2.025042 - 16 H 2.033597 1.092640 3.279281 4.404934 5.601498 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.300561 0.000000 - 8 H 6.183331 1.796121 0.000000 - 9 H 3.960258 3.148276 2.381016 0.000000 - 10 H 3.957785 2.546518 2.925759 1.781804 0.000000 - 11 H 2.643730 4.216020 4.534546 3.074453 2.502681 - 12 H 2.642688 4.606500 4.205562 2.505596 3.072672 - 13 H 1.101462 6.462408 6.615036 4.576739 4.211246 - 14 H 1.101462 6.724069 6.392013 4.213168 4.574034 - 15 H 1.092982 7.003239 6.854003 4.535049 4.532623 - 16 H 6.764831 1.780894 1.791717 3.580514 3.659966 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782510 0.000000 - 13 H 2.461713 3.040652 0.000000 - 14 H 3.042146 2.460631 1.791149 0.000000 - 15 H 3.623991 3.623199 1.788605 1.788570 0.000000 - 16 H 4.573173 4.511685 6.957262 6.916085 7.612881 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.31D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724940 -0.522024 -0.002758 - 2 6 0 2.993771 0.117174 0.001859 - 3 6 0 0.648237 0.400893 -0.000391 - 4 6 0 -0.646436 -0.400946 0.001289 - 5 8 0 -1.726229 0.518750 0.000170 - 6 6 0 -2.993014 -0.114625 0.000081 - 7 1 0 3.191019 0.608990 0.965064 - 8 1 0 3.058841 0.862859 -0.808106 - 9 1 0 0.686452 1.047437 -0.891425 - 10 1 0 0.683799 1.048338 0.890377 - 11 1 0 -0.685781 -1.046335 0.893333 - 12 1 0 -0.686351 -1.048611 -0.889176 - 13 1 0 -3.128465 -0.740853 0.896021 - 14 1 0 -3.127802 -0.742042 -0.895128 - 15 1 0 -3.744952 0.678596 -0.000759 - 16 1 0 3.748207 -0.657166 -0.156531 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9242774 1.2744796 1.2315373 - Leave Link 202 at Thu Mar 14 22:23:35 2024, MaxMem= 6442450944 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 251.5590964737 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu Mar 14 22:23:35 2024, MaxMem= 6442450944 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 6.87D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Thu Mar 14 22:23:35 2024, MaxMem= 6442450944 cpu: 5.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu Mar 14 22:23:35 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "Optimization.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999982 0.005905 0.000199 -0.000441 Ang= 0.68 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.877318547494 - Leave Link 401 at Thu Mar 14 22:23:35 2024, MaxMem= 6442450944 cpu: 11.9 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.869897942612 - DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.869897942612 IErMin= 1 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 6.80D-04 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.662 Goal= None Shift= 0.000 - GapD= 0.662 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.86D-04 MaxDP=8.11D-03 OVMax= 9.15D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.86D-04 CP: 9.99D-01 - E= -308.871069742950 Delta-E= -0.001171800339 Rises=F Damp=F - DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.871069742950 IErMin= 2 ErrMin= 2.30D-04 - ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 6.80D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 - Coeff-Com: 0.194D-01 0.981D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.193D-01 0.981D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.43D-05 MaxDP=9.61D-04 DE=-1.17D-03 OVMax= 1.38D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.41D-05 CP: 9.99D-01 1.01D+00 - E= -308.871087439329 Delta-E= -0.000017696379 Rises=F Damp=F - DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.871087439329 IErMin= 3 ErrMin= 1.59D-04 - ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 2.21D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 - Coeff-Com: -0.216D-01 0.372D+00 0.650D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.216D-01 0.371D+00 0.650D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.58D-05 MaxDP=6.95D-04 DE=-1.77D-05 OVMax= 6.31D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.04D-05 CP: 9.99D-01 1.02D+00 7.67D-01 - E= -308.871093834047 Delta-E= -0.000006394718 Rises=F Damp=F - DIIS: error= 7.71D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.871093834047 IErMin= 4 ErrMin= 7.71D-05 - ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 8.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-01 0.130D+00 0.360D+00 0.523D+00 - Coeff: -0.131D-01 0.130D+00 0.360D+00 0.523D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.92D-06 MaxDP=2.33D-04 DE=-6.39D-06 OVMax= 2.01D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.76D-06 CP: 9.99D-01 1.03D+00 7.92D-01 7.47D-01 - E= -308.871095200582 Delta-E= -0.000001366535 Rises=F Damp=F - DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.871095200582 IErMin= 5 ErrMin= 1.96D-05 - ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.558D-02 0.478D-01 0.151D+00 0.264D+00 0.543D+00 - Coeff: -0.558D-02 0.478D-01 0.151D+00 0.264D+00 0.543D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.30D-06 MaxDP=6.62D-05 DE=-1.37D-06 OVMax= 6.22D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.97D-06 CP: 9.99D-01 1.03D+00 8.01D-01 7.50D-01 8.22D-01 - E= -308.871095256411 Delta-E= -0.000000055829 Rises=F Damp=F - DIIS: error= 4.31D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.871095256411 IErMin= 6 ErrMin= 4.31D-06 - ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 7.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.441D-03 0.610D-03 0.988D-02 0.323D-01 0.238D+00 0.719D+00 - Coeff: -0.441D-03 0.610D-03 0.988D-02 0.323D-01 0.238D+00 0.719D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.94D-07 MaxDP=1.34D-05 DE=-5.58D-08 OVMax= 1.45D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.67D-07 CP: 9.99D-01 1.03D+00 8.02D-01 7.59D-01 8.63D-01 - CP: 8.02D-01 - E= -308.871095261377 Delta-E= -0.000000004966 Rises=F Damp=F - DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.871095261377 IErMin= 7 ErrMin= 1.03D-06 - ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 5.66D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.435D-04-0.138D-02-0.170D-02 0.214D-02 0.658D-01 0.256D+00 - Coeff-Com: 0.679D+00 - Coeff: 0.435D-04-0.138D-02-0.170D-02 0.214D-02 0.658D-01 0.256D+00 - Coeff: 0.679D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.61D-07 MaxDP=2.92D-06 DE=-4.97D-09 OVMax= 3.65D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.44D-07 CP: 9.99D-01 1.03D+00 8.03D-01 7.61D-01 8.67D-01 - CP: 8.09D-01 8.87D-01 - E= -308.871095261472 Delta-E= -0.000000000095 Rises=F Damp=F - DIIS: error= 5.26D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.871095261472 IErMin= 8 ErrMin= 5.26D-07 - ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 1.41D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.515D-04-0.819D-03-0.158D-02-0.910D-03 0.208D-01 0.963D-01 - Coeff-Com: 0.421D+00 0.465D+00 - Coeff: 0.515D-04-0.819D-03-0.158D-02-0.910D-03 0.208D-01 0.963D-01 - Coeff: 0.421D+00 0.465D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.98D-08 MaxDP=1.54D-06 DE=-9.50D-11 OVMax= 1.36D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.06D-08 CP: 9.99D-01 1.03D+00 8.03D-01 7.61D-01 8.69D-01 - CP: 8.14D-01 9.22D-01 7.85D-01 - E= -308.871095261513 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 9.07D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.871095261513 IErMin= 9 ErrMin= 9.07D-08 - ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 5.68D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.216D-04-0.282D-03-0.663D-03-0.726D-03 0.409D-02 0.245D-01 - Coeff-Com: 0.149D+00 0.197D+00 0.627D+00 - Coeff: 0.216D-04-0.282D-03-0.663D-03-0.726D-03 0.409D-02 0.245D-01 - Coeff: 0.149D+00 0.197D+00 0.627D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.20D-08 MaxDP=2.79D-07 DE=-4.12D-11 OVMax= 2.26D-07 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 8.96D-09 CP: 9.99D-01 1.03D+00 8.03D-01 7.61D-01 8.69D-01 - CP: 8.16D-01 9.34D-01 7.86D-01 9.23D-01 - E= -308.871095261514 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.15D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.871095261514 IErMin=10 ErrMin= 3.15D-08 - ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.38D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.533D-05-0.536D-04-0.156D-03-0.244D-03-0.816D-04 0.228D-02 - Coeff-Com: 0.294D-01 0.406D-01 0.290D+00 0.638D+00 - Coeff: 0.533D-05-0.536D-04-0.156D-03-0.244D-03-0.816D-04 0.228D-02 - Coeff: 0.294D-01 0.406D-01 0.290D+00 0.638D+00 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.03D-09 MaxDP=7.96D-08 DE=-9.09D-13 OVMax= 7.06D-08 - - SCF Done: E(RB3LYP) = -308.871095262 A.U. after 10 cycles - NFock= 10 Conv=0.40D-08 -V/T= 2.0095 - KE= 3.059719125330D+02 PE=-1.223557456362D+03 EE= 3.571553520937D+02 - Leave Link 502 at Thu Mar 14 22:23:39 2024, MaxMem= 6442450944 cpu: 85.9 elap: 3.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu Mar 14 22:23:39 2024, MaxMem= 6442450944 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu Mar 14 22:23:39 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu Mar 14 22:23:40 2024, MaxMem= 6442450944 cpu: 18.9 elap: 0.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 8.91136623D-03 5.63915685D-03-1.69791862D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000386425 -0.003371683 0.000490770 - 2 6 0.000909010 0.002058323 -0.002371924 - 3 6 0.000494368 0.001905782 0.000432387 - 4 6 0.000184726 -0.000165698 -0.000103923 - 5 8 -0.000473173 0.000445406 -0.000178116 - 6 6 0.000092020 -0.000930217 0.000371355 - 7 1 0.001625896 -0.000449617 0.000907848 - 8 1 -0.001370677 0.000250018 0.001053742 - 9 1 -0.000220701 -0.000238910 -0.000095681 - 10 1 -0.000388531 -0.000213006 0.000248351 - 11 1 -0.000020042 0.000072671 0.000036691 - 12 1 -0.000059613 0.000040272 -0.000048128 - 13 1 -0.000106555 0.000013470 0.000017992 - 14 1 -0.000111428 -0.000009322 -0.000027819 - 15 1 -0.000010974 0.000147177 -0.000053412 - 16 1 -0.000157900 0.000445335 -0.000680134 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003371683 RMS 0.000864743 - Leave Link 716 at Thu Mar 14 22:23:40 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002732300 RMS 0.000620104 - Search for a local minimum. - Step number 5 out of a maximum of 5 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .62010D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 4 5 - DE= -1.66D-03 DEPred=-1.51D-03 R= 1.10D+00 - TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4270D+00 4.9810D-01 - Trust test= 1.10D+00 RLast= 1.66D-01 DXMaxT set to 8.49D-01 - ITU= 1 1 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00434 0.01270 0.01419 0.01420 0.01484 - Eigenvalues --- 0.04941 0.05374 0.05398 0.05962 0.06000 - Eigenvalues --- 0.09644 0.10103 0.10323 0.10566 0.11062 - Eigenvalues --- 0.11094 0.13598 0.13622 0.15819 0.15995 - Eigenvalues --- 0.16000 0.16038 0.16134 0.21970 0.22361 - Eigenvalues --- 0.25016 0.25422 0.29930 0.33197 0.33212 - Eigenvalues --- 0.34037 0.34064 0.35824 0.36346 0.37250 - Eigenvalues --- 0.37275 0.37282 0.37933 0.40066 0.42390 - Eigenvalues --- 0.42826 0.43549 - RFO step: Lambda=-2.45620566D-04 EMin= 4.34051917D-03 - Quartic linear search produced a step of 0.12943. - Iteration 1 RMS(Cart)= 0.02703520 RMS(Int)= 0.00070024 - Iteration 2 RMS(Cart)= 0.00072348 RMS(Int)= 0.00001375 - Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001374 - ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68483 -0.00273 -0.00555 -0.00403 -0.00958 2.67525 - R2 2.67986 -0.00055 0.00106 -0.00184 -0.00078 2.67909 - R3 2.07746 0.00117 0.00254 0.00216 0.00470 2.08216 - R4 2.08412 -0.00130 -0.00106 -0.00347 -0.00453 2.07959 - R5 2.06479 0.00027 0.00231 -0.00035 0.00195 2.06674 - R6 2.87780 -0.00049 0.00040 -0.00198 -0.00158 2.87622 - R7 2.08164 0.00014 -0.00025 0.00058 0.00032 2.08196 - R8 2.08206 0.00012 0.00007 0.00038 0.00045 2.08251 - R9 2.68034 -0.00062 0.00004 -0.00164 -0.00161 2.67874 - R10 2.08198 0.00008 -0.00004 0.00034 0.00029 2.08227 - R11 2.08212 0.00007 0.00015 0.00008 0.00023 2.08236 - R12 2.67642 -0.00083 0.00002 -0.00212 -0.00211 2.67431 - R13 2.08146 0.00006 0.00090 -0.00068 0.00022 2.08169 - R14 2.08146 0.00005 0.00089 -0.00067 0.00022 2.08169 - R15 2.06544 -0.00002 0.00068 -0.00068 0.00000 2.06544 - A1 1.96628 0.00152 0.00123 0.00684 0.00807 1.97436 - A2 1.94374 -0.00025 -0.00450 -0.00052 -0.00504 1.93871 - A3 1.93317 0.00152 -0.00358 0.01438 0.01074 1.94391 - A4 1.87269 -0.00072 -0.00486 -0.00385 -0.00871 1.86398 - A5 1.90752 -0.00106 0.00368 -0.01009 -0.00647 1.90105 - A6 1.90918 -0.00061 0.00458 -0.00725 -0.00273 1.90646 - A7 1.87844 0.00016 0.00156 -0.00012 0.00144 1.87988 - A8 1.93295 -0.00023 0.00005 -0.00294 -0.00289 1.93006 - A9 1.93829 -0.00039 -0.00060 -0.00417 -0.00477 1.93352 - A10 1.91710 0.00012 -0.00039 0.00210 0.00170 1.91881 - A11 1.91342 0.00035 -0.00013 0.00385 0.00373 1.91714 - A12 1.88383 -0.00001 -0.00050 0.00139 0.00088 1.88470 - A13 1.88157 -0.00057 0.00099 -0.00356 -0.00257 1.87901 - A14 1.91739 0.00015 -0.00016 0.00070 0.00054 1.91793 - A15 1.91709 0.00015 -0.00019 0.00093 0.00074 1.91783 - A16 1.93188 0.00016 -0.00004 0.00037 0.00033 1.93221 - A17 1.93150 0.00019 -0.00013 0.00105 0.00092 1.93242 - A18 1.88465 -0.00008 -0.00048 0.00054 0.00007 1.88472 - A19 1.97246 -0.00010 0.00036 -0.00063 -0.00027 1.97218 - A20 1.94357 -0.00014 0.00062 -0.00154 -0.00092 1.94265 - A21 1.94361 -0.00015 0.00059 -0.00159 -0.00100 1.94261 - A22 1.86585 0.00032 -0.00050 0.00291 0.00241 1.86826 - A23 1.89884 -0.00004 -0.00026 -0.00057 -0.00083 1.89801 - A24 1.90566 -0.00000 -0.00025 0.00043 0.00017 1.90583 - A25 1.90560 0.00001 -0.00023 0.00048 0.00025 1.90585 - A26 3.81643 -0.00097 -0.00935 -0.00438 -0.01375 3.80268 - A27 4.20953 -0.00078 -0.00072 -0.00616 -0.00685 4.20269 - D1 1.21822 -0.00127 -0.00925 -0.06339 -0.07262 1.14560 - D2 -0.90854 -0.00081 -0.00815 -0.06017 -0.06833 -0.97687 - D3 -2.99132 -0.00049 -0.00853 -0.05723 -0.06577 -3.05709 - D4 -3.13675 -0.00009 0.00004 -0.00191 -0.00186 -3.13861 - D5 1.05062 -0.00021 -0.00047 -0.00267 -0.00314 1.04749 - D6 -1.04230 0.00021 0.00052 0.00027 0.00078 -1.04151 - D7 -3.13901 -0.00003 -0.00006 0.00038 0.00032 -3.13869 - D8 1.03758 0.00004 -0.00053 0.00169 0.00116 1.03875 - D9 -1.03305 -0.00005 0.00027 0.00003 0.00030 -1.03275 - D10 -1.03319 -0.00014 0.00072 -0.00204 -0.00132 -1.03451 - D11 -3.13979 -0.00007 0.00025 -0.00072 -0.00047 -3.14026 - D12 1.07276 -0.00016 0.00105 -0.00238 -0.00133 1.07143 - D13 1.03404 0.00014 -0.00021 0.00325 0.00305 1.03709 - D14 -1.07255 0.00020 -0.00067 0.00457 0.00389 -1.06866 - D15 3.14000 0.00012 0.00013 0.00291 0.00303 -3.14016 - D16 3.14045 0.00001 0.00001 0.00057 0.00058 3.14103 - D17 -1.04526 -0.00007 0.00041 -0.00057 -0.00016 -1.04542 - D18 1.04355 0.00007 -0.00030 0.00103 0.00073 1.04429 - D19 1.06135 -0.00012 0.00025 -0.00142 -0.00116 1.06018 - D20 -1.06148 0.00012 -0.00026 0.00151 0.00124 -1.06023 - D21 3.14155 -0.00000 -0.00001 0.00003 0.00002 3.14156 - Item Value Threshold Converged? - Maximum Force 0.002732 0.000450 NO - RMS Force 0.000620 0.000300 NO - Maximum Displacement 0.107447 0.001800 NO - RMS Displacement 0.027100 0.001200 NO - Predicted change in Energy=-1.534243D-04 - Optimization stopped. - -- Number of steps exceeded, NStep= 5 - -- Flag reset to prevent archiving. - ---------------------------- - ! Non-Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4157 -DE/DX = -0.0027 ! - ! R2 R(1,3) 1.4177 -DE/DX = -0.0005 ! - ! R3 R(2,7) 1.1018 -DE/DX = 0.0012 ! - ! R4 R(2,8) 1.1005 -DE/DX = -0.0013 ! - ! R5 R(2,16) 1.0937 -DE/DX = 0.0003 ! - ! R6 R(3,4) 1.522 -DE/DX = -0.0005 ! - ! R7 R(3,9) 1.1017 -DE/DX = 0.0001 ! - ! R8 R(3,10) 1.102 -DE/DX = 0.0001 ! - ! R9 R(4,5) 1.4175 -DE/DX = -0.0006 ! - ! R10 R(4,11) 1.1019 -DE/DX = 0.0001 ! - ! R11 R(4,12) 1.1019 -DE/DX = 0.0001 ! - ! R12 R(5,6) 1.4152 -DE/DX = -0.0008 ! - ! R13 R(6,13) 1.1016 -DE/DX = 0.0001 ! - ! R14 R(6,14) 1.1016 -DE/DX = 0.0001 ! - ! R15 R(6,15) 1.093 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 113.1224 -DE/DX = 0.0015 ! - ! A2 A(1,2,7) 111.0796 -DE/DX = -0.0003 ! - ! A3 A(1,2,8) 111.3781 -DE/DX = 0.0015 ! - ! A4 A(1,2,16) 106.798 -DE/DX = -0.0007 ! - ! A5 A(7,2,8) 108.9224 -DE/DX = -0.0011 ! - ! A6 A(8,2,16) 109.232 -DE/DX = -0.0006 ! - ! A7 A(1,3,4) 107.709 -DE/DX = 0.0002 ! - ! A8 A(1,3,9) 110.5842 -DE/DX = -0.0002 ! - ! A9 A(1,3,10) 110.7825 -DE/DX = -0.0004 ! - ! A10 A(4,3,9) 109.9397 -DE/DX = 0.0001 ! - ! A11 A(4,3,10) 109.8443 -DE/DX = 0.0004 ! - ! A12 A(9,3,10) 107.9856 -DE/DX = 0.0 ! - ! A13 A(3,4,5) 107.6592 -DE/DX = -0.0006 ! - ! A14 A(3,4,11) 109.8891 -DE/DX = 0.0001 ! - ! A15 A(3,4,12) 109.8835 -DE/DX = 0.0001 ! - ! A16 A(5,4,11) 110.7077 -DE/DX = 0.0002 ! - ! A17 A(5,4,12) 110.7195 -DE/DX = 0.0002 ! - ! A18 A(11,4,12) 107.9864 -DE/DX = -0.0001 ! - ! A19 A(4,5,6) 112.9979 -DE/DX = -0.0001 ! - ! A20 A(5,6,13) 111.3055 -DE/DX = -0.0001 ! - ! A21 A(5,6,14) 111.3036 -DE/DX = -0.0001 ! - ! A22 A(5,6,15) 107.0435 -DE/DX = 0.0003 ! - ! A23 A(13,6,14) 108.7477 -DE/DX = 0.0 ! - ! A24 A(13,6,15) 109.196 -DE/DX = 0.0 ! - ! A25 A(14,6,15) 109.1972 -DE/DX = 0.0 ! - ! A26 L(7,2,16,1,-1) 217.8776 -DE/DX = -0.001 ! - ! A27 L(7,2,16,1,-2) 240.7962 -DE/DX = -0.0008 ! - ! D1 D(3,1,2,7) 65.638 -DE/DX = -0.0013 ! - ! D2 D(3,1,2,8) -55.9705 -DE/DX = -0.0008 ! - ! D3 D(3,1,2,16) -175.1581 -DE/DX = -0.0005 ! - ! D4 D(2,1,3,4) -179.829 -DE/DX = -0.0001 ! - ! D5 D(2,1,3,9) 60.0167 -DE/DX = -0.0002 ! - ! D6 D(2,1,3,10) -59.6743 -DE/DX = 0.0002 ! - ! D7 D(1,3,4,5) -179.8337 -DE/DX = 0.0 ! - ! D8 D(1,3,4,11) 59.5158 -DE/DX = 0.0 ! - ! D9 D(1,3,4,12) -59.1722 -DE/DX = 0.0 ! - ! D10 D(9,3,4,5) -59.2732 -DE/DX = -0.0001 ! - ! D11 D(9,3,4,11) -179.9236 -DE/DX = -0.0001 ! - ! D12 D(9,3,4,12) 61.3883 -DE/DX = -0.0002 ! - ! D13 D(10,3,4,5) 59.4208 -DE/DX = 0.0001 ! - ! D14 D(10,3,4,11) -61.2297 -DE/DX = 0.0002 ! - ! D15 D(10,3,4,12) -179.9177 -DE/DX = 0.0001 ! - ! D16 D(3,4,5,6) 179.9675 -DE/DX = 0.0 ! - ! D17 D(11,4,5,6) -59.8982 -DE/DX = -0.0001 ! - ! D18 D(12,4,5,6) 59.8332 -DE/DX = 0.0001 ! - ! D19 D(4,5,6,13) 60.744 -DE/DX = -0.0001 ! - ! D20 D(4,5,6,14) -60.7468 -DE/DX = 0.0001 ! - ! D21 D(4,5,6,15) 179.9984 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 16 0.649 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu Mar 14 22:23:40 2024, MaxMem= 6442450944 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.617377 -0.762088 0.226775 - 2 6 0 -2.110634 -2.008437 0.697774 - 3 6 0 -0.201591 -0.687404 0.259071 - 4 6 0 0.199615 0.687250 -0.259084 - 5 8 0 1.615603 0.764826 -0.231652 - 6 6 0 2.111152 2.007585 -0.696290 - 7 1 0 -1.957448 -2.116299 1.781034 - 8 1 0 -1.619268 -2.846099 0.175084 - 9 1 0 0.245073 -1.470550 -0.373855 - 10 1 0 0.178616 -0.821959 1.284378 - 11 1 0 -0.245476 1.470715 0.374869 - 12 1 0 -0.177570 0.824870 -1.285136 - 13 1 0 1.749258 2.841561 -0.074410 - 14 1 0 1.817337 2.191050 -1.741868 - 15 1 0 3.201202 1.958869 -0.632818 - 16 1 0 -3.183491 -2.031888 0.492128 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420749 0.000000 - 3 C 1.418123 2.362633 0.000000 - 4 C 2.374469 3.676895 1.522868 0.000000 - 5 O 3.604689 4.737052 2.377389 1.418377 0.000000 - 6 C 4.735512 5.991271 3.677562 2.363982 1.416301 - 7 H 2.089320 1.099342 2.727847 4.083490 5.011835 - 8 H 2.084653 1.102870 2.583956 3.997674 4.865040 - 9 H 2.081200 2.643306 1.101554 2.161329 2.625925 - 10 H 2.085114 2.644334 1.101778 2.158802 2.623198 - 11 H 2.624777 3.960755 2.161669 1.101734 2.080808 - 12 H 2.622472 3.961856 2.161510 1.101812 2.080601 - 13 H 4.940773 6.246400 4.046062 2.660179 2.086964 - 14 H 4.939012 6.246319 4.045408 2.660279 2.086998 - 15 H 5.600108 6.762070 4.401957 3.281191 2.025042 - 16 H 2.033597 1.092640 3.279281 4.404934 5.601498 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 6.300561 0.000000 - 8 H 6.183331 1.796121 0.000000 - 9 H 3.960258 3.148276 2.381016 0.000000 - 10 H 3.957785 2.546518 2.925759 1.781804 0.000000 - 11 H 2.643730 4.216020 4.534546 3.074453 2.502681 - 12 H 2.642688 4.606500 4.205562 2.505596 3.072672 - 13 H 1.101462 6.462408 6.615036 4.576739 4.211246 - 14 H 1.101462 6.724069 6.392013 4.213168 4.574034 - 15 H 1.092982 7.003239 6.854003 4.535049 4.532623 - 16 H 6.764831 1.780894 1.791717 3.580514 3.659966 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.782510 0.000000 - 13 H 2.461713 3.040652 0.000000 - 14 H 3.042146 2.460631 1.791149 0.000000 - 15 H 3.623991 3.623199 1.788605 1.788570 0.000000 - 16 H 4.573173 4.511685 6.957262 6.916085 7.612881 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.88D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724940 -0.522024 -0.002758 - 2 6 0 2.993771 0.117174 0.001859 - 3 6 0 0.648237 0.400893 -0.000391 - 4 6 0 -0.646436 -0.400946 0.001289 - 5 8 0 -1.726229 0.518750 0.000170 - 6 6 0 -2.993014 -0.114625 0.000081 - 7 1 0 3.191019 0.608990 0.965064 - 8 1 0 3.058841 0.862859 -0.808106 - 9 1 0 0.686452 1.047437 -0.891425 - 10 1 0 0.683799 1.048338 0.890377 - 11 1 0 -0.685781 -1.046335 0.893333 - 12 1 0 -0.686351 -1.048611 -0.889176 - 13 1 0 -3.128465 -0.740853 0.896021 - 14 1 0 -3.127802 -0.742042 -0.895128 - 15 1 0 -3.744952 0.678596 -0.000759 - 16 1 0 3.748207 -0.657166 -0.156531 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9242774 1.2744796 1.2315373 - Leave Link 202 at Thu Mar 14 22:23:40 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16205 -19.16186 -10.23586 -10.23560 -10.23405 - Alpha occ. eigenvalues -- -10.23372 -1.04472 -1.03559 -0.76949 -0.70030 - Alpha occ. eigenvalues -- -0.65182 -0.61010 -0.50502 -0.50116 -0.47951 - Alpha occ. eigenvalues -- -0.46226 -0.45844 -0.43372 -0.42126 -0.37106 - Alpha occ. eigenvalues -- -0.36659 -0.33170 -0.32423 -0.26896 -0.26249 - Alpha virt. eigenvalues -- 0.01356 0.01548 0.03252 0.03511 0.03670 - Alpha virt. eigenvalues -- 0.03995 0.05479 0.05976 0.07941 0.08100 - Alpha virt. eigenvalues -- 0.09592 0.09653 0.10423 0.12149 0.13807 - Alpha virt. eigenvalues -- 0.14621 0.18543 0.19379 0.20289 0.20887 - Alpha virt. eigenvalues -- 0.21303 0.22406 0.22574 0.22689 0.24266 - Alpha virt. eigenvalues -- 0.24653 0.25589 0.26758 0.28000 0.28324 - Alpha virt. eigenvalues -- 0.29852 0.30588 0.31087 0.32678 0.32796 - Alpha virt. eigenvalues -- 0.38488 0.39549 0.40632 0.41490 0.60403 - Alpha virt. eigenvalues -- 0.64433 0.64828 0.66311 0.67636 0.68642 - Alpha virt. eigenvalues -- 0.69102 0.75066 0.76889 0.83438 0.84786 - Alpha virt. eigenvalues -- 0.86624 0.87071 0.90827 0.94816 0.96497 - Alpha virt. eigenvalues -- 0.99170 1.01156 1.02735 1.04081 1.08751 - Alpha virt. eigenvalues -- 1.09299 1.20348 1.22836 1.23785 1.25952 - Alpha virt. eigenvalues -- 1.27631 1.27828 1.37862 1.41694 1.44855 - Alpha virt. eigenvalues -- 1.47452 1.49228 1.51102 1.51808 1.54283 - Alpha virt. eigenvalues -- 1.61278 1.68749 1.81919 1.85308 1.91093 - Alpha virt. eigenvalues -- 1.91561 2.00322 2.02731 2.06055 2.07893 - Alpha virt. eigenvalues -- 2.11342 2.12189 2.16752 2.20043 2.20209 - Alpha virt. eigenvalues -- 2.21854 2.26868 2.31349 2.33358 2.37655 - Alpha virt. eigenvalues -- 2.49810 2.52837 2.65097 2.72266 2.77336 - Alpha virt. eigenvalues -- 2.84442 3.00612 3.01392 4.17988 4.24536 - Alpha virt. eigenvalues -- 4.32249 4.34118 4.34653 4.54338 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.383421 0.118984 0.132011 -0.026156 0.004046 0.004164 - 2 C 0.118984 5.201947 -0.149664 0.009373 0.004021 0.000382 - 3 C 0.132011 -0.149664 5.432544 0.123971 -0.025268 0.008501 - 4 C -0.026156 0.009373 0.123971 5.428462 0.132600 -0.150770 - 5 O 0.004046 0.004021 -0.025268 0.132600 8.384580 0.119298 - 6 C 0.004164 0.000382 0.008501 -0.150770 0.119298 5.202340 - 7 H -0.050528 0.391235 -0.012638 0.004109 -0.000000 0.000053 - 8 H -0.048076 0.393832 -0.019168 0.005104 0.000005 0.000135 - 9 H -0.054851 -0.011473 0.408807 -0.048540 0.002638 -0.000240 - 10 H -0.056639 -0.004288 0.409390 -0.052845 0.002613 -0.000391 - 11 H 0.002675 -0.001068 -0.051512 0.411093 -0.056322 -0.007774 - 12 H 0.002617 0.000278 -0.049820 0.407944 -0.056268 -0.007780 - 13 H -0.000003 0.000095 0.004513 -0.016253 -0.049390 0.392546 - 14 H 0.000003 0.000089 0.004500 -0.016249 -0.049336 0.392526 - 15 H 0.000009 -0.000107 -0.006396 0.016341 -0.055838 0.396804 - 16 H -0.054634 0.395975 0.015907 -0.006315 0.000008 -0.000104 - 7 8 9 10 11 12 - 1 O -0.050528 -0.048076 -0.054851 -0.056639 0.002675 0.002617 - 2 C 0.391235 0.393832 -0.011473 -0.004288 -0.001068 0.000278 - 3 C -0.012638 -0.019168 0.408807 0.409390 -0.051512 -0.049820 - 4 C 0.004109 0.005104 -0.048540 -0.052845 0.411093 0.407944 - 5 O -0.000000 0.000005 0.002638 0.002613 -0.056322 -0.056268 - 6 C 0.000053 0.000135 -0.000240 -0.000391 -0.007774 -0.007780 - 7 H 0.556740 -0.047103 -0.001889 0.007771 -0.000006 -0.000002 - 8 H -0.047103 0.558456 0.010380 -0.002618 0.000000 -0.000018 - 9 H -0.001889 0.010380 0.565016 -0.052600 0.004457 -0.007268 - 10 H 0.007771 -0.002618 -0.052600 0.566387 -0.007294 0.004506 - 11 H -0.000006 0.000000 0.004457 -0.007294 0.565515 -0.052287 - 12 H -0.000002 -0.000018 -0.007268 0.004506 -0.052287 0.565677 - 13 H 0.000000 -0.000000 -0.000001 -0.000012 0.009253 -0.002260 - 14 H -0.000000 0.000000 -0.000013 -0.000001 -0.002258 0.009265 - 15 H 0.000000 0.000000 0.000006 0.000006 -0.000172 -0.000171 - 16 H -0.032080 -0.028249 -0.000066 -0.000239 0.000005 0.000007 - 13 14 15 16 - 1 O -0.000003 0.000003 0.000009 -0.054634 - 2 C 0.000095 0.000089 -0.000107 0.395975 - 3 C 0.004513 0.004500 -0.006396 0.015907 - 4 C -0.016253 -0.016249 0.016341 -0.006315 - 5 O -0.049390 -0.049336 -0.055838 0.000008 - 6 C 0.392546 0.392526 0.396804 -0.000104 - 7 H 0.000000 -0.000000 0.000000 -0.032080 - 8 H -0.000000 0.000000 0.000000 -0.028249 - 9 H -0.000001 -0.000013 0.000006 -0.000066 - 10 H -0.000012 -0.000001 0.000006 -0.000239 - 11 H 0.009253 -0.002258 -0.000172 0.000005 - 12 H -0.002260 0.009265 -0.000171 0.000007 - 13 H 0.559720 -0.048618 -0.029754 0.000000 - 14 H -0.048618 0.559672 -0.029760 0.000000 - 15 H -0.029754 -0.029760 0.511139 0.000000 - 16 H 0.000000 0.000000 0.000000 0.511564 - Mulliken charges: - 1 - 1 O -0.357043 - 2 C -0.349610 - 3 C -0.225679 - 4 C -0.221871 - 5 O -0.357388 - 6 C -0.349691 - 7 H 0.184338 - 8 H 0.177319 - 9 H 0.185638 - 10 H 0.186255 - 11 H 0.185695 - 12 H 0.185579 - 13 H 0.180165 - 14 H 0.180179 - 15 H 0.197892 - 16 H 0.198221 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.357043 - 2 C 0.210269 - 3 C 0.146213 - 4 C 0.149403 - 5 O -0.357388 - 6 C 0.208546 - Electronic spatial extent (au): = 974.0644 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0227 Y= 0.0143 Z= -0.0043 Tot= 0.0271 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -31.5483 YY= -41.0467 ZZ= -38.8243 - XY= 4.2860 XZ= -0.0289 YZ= -0.0058 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 5.5915 YY= -3.9069 ZZ= -1.6846 - XY= 4.2860 XZ= -0.0289 YZ= -0.0058 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.3998 YYY= 0.0652 ZZZ= 0.1798 XYY= -0.0692 - XXY= 0.0727 XXZ= -0.1719 XZZ= 0.0917 YZZ= -0.0328 - YYZ= -0.2029 XYZ= 0.0931 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1001.2119 YYYY= -111.2834 ZZZZ= -69.8763 XXXY= -15.2747 - XXXZ= -0.9086 YYYX= -6.7244 YYYZ= -0.1308 ZZZX= 0.6374 - ZZZY= 0.0353 XXYY= -207.5558 XXZZ= -201.4857 YYZZ= -28.9714 - XXYZ= 0.6503 YYXZ= -0.6402 ZZXY= 1.8656 - N-N= 2.515590964737D+02 E-N=-1.223557453649D+03 KE= 3.059719125330D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu Mar 14 22:23:40 2024, MaxMem= 6442450944 cpu: 5.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l9999.exe) - - - FIREWORKS ENDED - AND SPECTATORS GONE AWAY.... - AH, HOW VAST AND DARK - SHIKI - Error termination request processed by link 9999. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l9999.exe at Thu Mar 14 22:23:40 2024. - Job cpu time: 0 days 0 hours 12 minutes 40.6 seconds. - Elapsed time: 0 days 0 hours 0 minutes 29.4 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/opt_steps_from_structure.out.gz b/tests/files/gaussian/opt_steps_from_structure.out.gz new file mode 100644 index 00000000..3552e0ea Binary files /dev/null and b/tests/files/gaussian/opt_steps_from_structure.out.gz differ diff --git a/tests/files/gaussian/opt_steps_int_grid.out b/tests/files/gaussian/opt_steps_int_grid.out deleted file mode 100644 index 13cd404a..00000000 --- a/tests/files/gaussian/opt_steps_int_grid.out +++ /dev/null @@ -1,1042 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/opt/grid/dme/Optimization/Gau-28937.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/opt/grid/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 28938. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ----------------------------------------------- - #P B3LYP/6-31+G* Opt=(MaxCycles=1) Int=fine SCF - ----------------------------------------------- - 1/6=1,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5,75=-4/1,2,3; - 4//1; - 5/5=2,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=1,18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5,75=-4/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,38=5/2; - 7//1,2,3,16; - 1/6=1,18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 18 16:08:15 2024, MaxMem= 6442450944 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Mar 18 16:08:15 2024, MaxMem= 6442450944 cpu: 11.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 1 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 16:08:15 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Mon Mar 18 16:08:15 2024, MaxMem= 6442450944 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Mar 18 16:08:15 2024, MaxMem= 6442450944 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 4 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Mon Mar 18 16:08:16 2024, MaxMem= 6442450944 cpu: 5.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 16:08:16 2024, MaxMem= 6442450944 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.765413213065 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Mon Mar 18 16:08:16 2024, MaxMem= 6442450944 cpu: 8.6 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409262 LenY= 6442390865 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.600870091731 - DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.600870091731 IErMin= 1 ErrMin= 2.81D-02 - ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.43D-01 - IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.223 Goal= None Shift= 0.000 - GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=7.30D-03 MaxDP=1.39D-01 OVMax= 1.73D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.59D-03 CP: 9.76D-01 - E= -308.664291326511 Delta-E= -0.063421234779 Rises=F Damp=T - DIIS: error= 5.86D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.664291326511 IErMin= 2 ErrMin= 5.86D-03 - ErrMax= 5.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 1.43D-01 - IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 - Coeff-Com: 0.822D-01 0.918D+00 - Coeff-En: 0.130D+00 0.870D+00 - Coeff: 0.850D-01 0.915D+00 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=1.96D-03 MaxDP=5.52D-02 DE=-6.34D-02 OVMax= 1.23D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.81D-03 CP: 9.71D-01 7.96D-01 - E= -308.743676617541 Delta-E= -0.079385291031 Rises=F Damp=F - DIIS: error= 4.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.743676617541 IErMin= 3 ErrMin= 4.95D-03 - ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-03 BMatP= 1.03D-02 - IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02 - Coeff-Com: -0.112D-01 0.443D+00 0.568D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.106D-01 0.421D+00 0.589D+00 - Gap= 0.242 Goal= None Shift= 0.000 - RMSDP=7.84D-04 MaxDP=1.80D-02 DE=-7.94D-02 OVMax= 2.01D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.52D-04 CP: 9.72D-01 8.66D-01 7.27D-01 - E= -308.747726165868 Delta-E= -0.004049548327 Rises=F Damp=F - DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -308.747726165868 IErMin= 4 ErrMin= 2.19D-03 - ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 7.06D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 - Coeff-Com: -0.166D-01 0.100D+00 0.344D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.799D+00 - Coeff: -0.162D-01 0.983D-01 0.341D+00 0.577D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=2.68D-04 MaxDP=6.59D-03 DE=-4.05D-03 OVMax= 7.48D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.36D-04 CP: 9.71D-01 8.74D-01 7.67D-01 6.06D-01 - E= -308.748966386028 Delta-E= -0.001240220160 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -308.748966386028 IErMin= 5 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 1.66D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: -0.479D-02 0.174D-01 0.101D+00 0.218D+00 0.668D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.477D-02 0.173D-01 0.101D+00 0.218D+00 0.669D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=5.29D-05 MaxDP=1.09D-03 DE=-1.24D-03 OVMax= 1.50D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.44D-05 CP: 9.71D-01 8.72D-01 7.75D-01 6.44D-01 7.80D-01 - E= -308.748981969576 Delta-E= -0.000015583548 Rises=F Damp=F - DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -308.748981969576 IErMin= 6 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-06 BMatP= 2.83D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 - Coeff-Com: -0.156D-02 0.217D-02 0.352D-01 0.904D-01 0.419D+00 0.455D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.786D+00 - Coeff: -0.156D-02 0.216D-02 0.351D-01 0.902D-01 0.418D+00 0.456D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=4.78D-04 DE=-1.56D-05 OVMax= 5.21D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.15D-05 CP: 9.71D-01 8.70D-01 7.78D-01 6.37D-01 7.94D-01 - CP: 5.35D-01 - E= -308.748988732468 Delta-E= -0.000006762893 Rises=F Damp=F - DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -308.748988732468 IErMin= 7 ErrMin= 1.97D-05 - ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 9.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.429D-03 0.163D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff-Com: 0.605D+00 - Coeff: -0.429D-03 0.163D-03 0.109D-01 0.301D-01 0.152D+00 0.202D+00 - Coeff: 0.605D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.59D-06 MaxDP=8.75D-05 DE=-6.76D-06 OVMax= 9.20D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.95D-06 CP: 9.71D-01 8.70D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.51D-01 7.37D-01 - E= -308.748988845405 Delta-E= -0.000000112937 Rises=F Damp=F - DIIS: error= 7.60D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -308.748988845405 IErMin= 8 ErrMin= 7.60D-06 - ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.237D-04-0.170D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff-Com: 0.298D+00 0.619D+00 - Coeff: -0.237D-04-0.170D-03 0.142D-02 0.494D-02 0.279D-01 0.490D-01 - Coeff: 0.298D+00 0.619D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=3.13D-05 DE=-1.13D-07 OVMax= 3.36D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 9.71D-01 8.70D-01 7.78D-01 6.38D-01 8.01D-01 - CP: 5.58D-01 7.47D-01 7.32D-01 - E= -308.748988861263 Delta-E= -0.000000015857 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -308.748988861263 IErMin= 9 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.225D-04-0.667D-04-0.316D-03-0.445D-03-0.173D-02 0.109D-02 - Coeff-Com: 0.562D-01 0.203D+00 0.743D+00 - Coeff: 0.225D-04-0.667D-04-0.316D-03-0.445D-03-0.173D-02 0.109D-02 - Coeff: 0.562D-01 0.203D+00 0.743D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=8.49D-06 DE=-1.59D-08 OVMax= 5.53D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.64D-07 CP: 9.71D-01 8.70D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.56D-01 7.72D-01 - E= -308.748988861703 Delta-E= -0.000000000440 Rises=F Damp=F - DIIS: error= 5.50D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -308.748988861703 IErMin=10 ErrMin= 5.50D-07 - ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-04-0.259D-04-0.210D-03-0.389D-03-0.187D-02-0.121D-02 - Coeff-Com: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Coeff: 0.116D-04-0.259D-04-0.210D-03-0.389D-03-0.187D-02-0.121D-02 - Coeff: 0.166D-01 0.769D-01 0.357D+00 0.553D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=7.14D-08 MaxDP=1.29D-06 DE=-4.40D-10 OVMax= 1.44D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.87D-08 CP: 9.71D-01 8.70D-01 7.78D-01 6.38D-01 8.00D-01 - CP: 5.57D-01 7.65D-01 7.58D-01 7.90D-01 7.36D-01 - E= -308.748988861753 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 9.29D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -308.748988861753 IErMin=11 ErrMin= 9.29D-08 - ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 5.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-05-0.220D-05-0.479D-04-0.947D-04-0.506D-03-0.510D-03 - Coeff-Com: 0.385D-03 0.811D-02 0.558D-01 0.196D+00 0.741D+00 - Coeff: 0.168D-05-0.220D-05-0.479D-04-0.947D-04-0.506D-03-0.510D-03 - Coeff: 0.385D-03 0.811D-02 0.558D-01 0.196D+00 0.741D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=1.87D-08 MaxDP=3.00D-07 DE=-5.07D-11 OVMax= 3.02D-07 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 9.71D-01 8.70D-01 7.78D-01 6.38D-01 8.01D-01 - CP: 5.57D-01 7.65D-01 7.60D-01 7.95D-01 7.59D-01 - CP: 9.05D-01 - E= -308.748988861755 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.92D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -308.748988861755 IErMin=12 ErrMin= 1.92D-08 - ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-14 BMatP= 2.33D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-06 0.638D-06-0.526D-05-0.104D-04-0.658D-04-0.828D-04 - Coeff-Com: -0.570D-03-0.917D-03 0.113D-02 0.306D-01 0.216D+00 0.754D+00 - Coeff: -0.105D-06 0.638D-06-0.526D-05-0.104D-04-0.658D-04-0.828D-04 - Coeff: -0.570D-03-0.917D-03 0.113D-02 0.306D-01 0.216D+00 0.754D+00 - Gap= 0.244 Goal= None Shift= 0.000 - RMSDP=4.79D-09 MaxDP=7.52D-08 DE=-1.71D-12 OVMax= 6.01D-08 - - SCF Done: E(RB3LYP) = -308.748988862 A.U. after 12 cycles - NFock= 12 Conv=0.48D-08 -V/T= 2.0079 - KE= 3.063285788763D+02 PE=-1.227869954533D+03 EE= 3.590805159744D+02 - Leave Link 502 at Mon Mar 18 16:08:19 2024, MaxMem= 6442450944 cpu: 79.4 elap: 2.9 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.16122 -19.16006 -10.23805 -10.23778 -10.22606 - Alpha occ. eigenvalues -- -10.22557 -1.05118 -1.03841 -0.77650 -0.71193 - Alpha occ. eigenvalues -- -0.66222 -0.61867 -0.53183 -0.51115 -0.49515 - Alpha occ. eigenvalues -- -0.46942 -0.46203 -0.44526 -0.40143 -0.37945 - Alpha occ. eigenvalues -- -0.34040 -0.32641 -0.31116 -0.26689 -0.25175 - Alpha virt. eigenvalues -- -0.00742 0.01419 0.01657 0.03155 0.03533 - Alpha virt. eigenvalues -- 0.03823 0.05213 0.06341 0.07097 0.07869 - Alpha virt. eigenvalues -- 0.08469 0.09534 0.10009 0.11669 0.12538 - Alpha virt. eigenvalues -- 0.14583 0.14882 0.19356 0.20224 0.20871 - Alpha virt. eigenvalues -- 0.21876 0.22144 0.22836 0.23908 0.24423 - Alpha virt. eigenvalues -- 0.25796 0.26614 0.27688 0.28052 0.29161 - Alpha virt. eigenvalues -- 0.29459 0.31494 0.31945 0.32493 0.34033 - Alpha virt. eigenvalues -- 0.37741 0.38781 0.40600 0.41613 0.60778 - Alpha virt. eigenvalues -- 0.63880 0.65129 0.66505 0.66958 0.69337 - Alpha virt. eigenvalues -- 0.71909 0.76040 0.80768 0.82853 0.84046 - Alpha virt. eigenvalues -- 0.85823 0.88284 0.90372 0.95036 0.98882 - Alpha virt. eigenvalues -- 0.99463 1.03254 1.04275 1.09188 1.10843 - Alpha virt. eigenvalues -- 1.14325 1.18232 1.18756 1.23938 1.24999 - Alpha virt. eigenvalues -- 1.27222 1.27700 1.33173 1.38938 1.41615 - Alpha virt. eigenvalues -- 1.47043 1.49193 1.50764 1.52411 1.56556 - Alpha virt. eigenvalues -- 1.63046 1.70011 1.73825 1.84566 1.85083 - Alpha virt. eigenvalues -- 1.91492 1.92436 2.01657 2.04171 2.05806 - Alpha virt. eigenvalues -- 2.08720 2.11509 2.18024 2.19310 2.22091 - Alpha virt. eigenvalues -- 2.24760 2.31195 2.32406 2.38879 2.49058 - Alpha virt. eigenvalues -- 2.51441 2.61228 2.65447 2.71287 2.77534 - Alpha virt. eigenvalues -- 2.84396 3.00083 3.01126 4.16273 4.23876 - Alpha virt. eigenvalues -- 4.31344 4.32435 4.35584 4.53839 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.566656 0.005333 0.115830 -0.020792 0.003070 0.003641 - 2 C 0.005333 5.350128 -0.132107 0.010244 0.003875 0.000110 - 3 C 0.115830 -0.132107 5.690742 -0.099963 -0.020766 0.000009 - 4 C -0.020792 0.010244 -0.099963 5.619811 0.131012 -0.138697 - 5 O 0.003070 0.003875 -0.020766 0.131012 8.397001 0.122670 - 6 C 0.003641 0.000110 0.000009 -0.138697 0.122670 5.173675 - 7 H -0.135218 0.397981 0.054450 -0.016000 0.000063 -0.000465 - 8 H -0.009253 0.325402 -0.021926 0.017967 0.000097 0.000345 - 9 H -0.049396 -0.015678 0.423588 -0.056583 0.002279 -0.000744 - 10 H -0.066728 -0.010431 0.397876 -0.041379 0.002951 0.000229 - 11 H 0.002122 0.000270 -0.060978 0.419620 -0.057169 -0.007411 - 12 H 0.001853 -0.001363 -0.043128 0.403031 -0.056568 -0.006761 - 13 H 0.000006 0.000114 0.005216 -0.016365 -0.051909 0.398499 - 14 H 0.000010 0.000095 0.005272 -0.016964 -0.052081 0.399128 - 15 H 0.000005 -0.000107 -0.006565 0.016543 -0.049797 0.396187 - 16 H -0.094346 0.430701 0.018161 -0.024631 -0.000056 -0.000272 - 7 8 9 10 11 12 - 1 O -0.135218 -0.009253 -0.049396 -0.066728 0.002122 0.001853 - 2 C 0.397981 0.325402 -0.015678 -0.010431 0.000270 -0.001363 - 3 C 0.054450 -0.021926 0.423588 0.397876 -0.060978 -0.043128 - 4 C -0.016000 0.017967 -0.056583 -0.041379 0.419620 0.403031 - 5 O 0.000063 0.000097 0.002279 0.002951 -0.057169 -0.056568 - 6 C -0.000465 0.000345 -0.000744 0.000229 -0.007411 -0.006761 - 7 H 0.593038 -0.102636 -0.006986 0.023929 -0.000060 0.000032 - 8 H -0.102636 0.686540 0.008817 -0.002621 -0.000011 0.000023 - 9 H -0.006986 0.008817 0.555681 -0.052140 0.004290 -0.006908 - 10 H 0.023929 -0.002621 -0.052140 0.567516 -0.006920 0.004237 - 11 H -0.000060 -0.000011 0.004290 -0.006920 0.565992 -0.051676 - 12 H 0.000032 0.000023 -0.006908 0.004237 -0.051676 0.563449 - 13 H 0.000000 -0.000000 0.000000 -0.000019 0.009839 -0.002496 - 14 H -0.000000 0.000000 -0.000018 -0.000001 -0.002463 0.009750 - 15 H 0.000000 -0.000000 0.000005 0.000007 -0.000170 -0.000185 - 16 H 0.010187 -0.079161 -0.000320 -0.000037 0.000007 -0.000013 - 13 14 15 16 - 1 O 0.000006 0.000010 0.000005 -0.094346 - 2 C 0.000114 0.000095 -0.000107 0.430701 - 3 C 0.005216 0.005272 -0.006565 0.018161 - 4 C -0.016365 -0.016964 0.016543 -0.024631 - 5 O -0.051909 -0.052081 -0.049797 -0.000056 - 6 C 0.398499 0.399128 0.396187 -0.000272 - 7 H 0.000000 -0.000000 0.000000 0.010187 - 8 H -0.000000 0.000000 -0.000000 -0.079161 - 9 H 0.000000 -0.000018 0.000005 -0.000320 - 10 H -0.000019 -0.000001 0.000007 -0.000037 - 11 H 0.009839 -0.002463 -0.000170 0.000007 - 12 H -0.002496 0.009750 -0.000185 -0.000013 - 13 H 0.554409 -0.049557 -0.030993 0.000000 - 14 H -0.049557 0.555240 -0.031058 -0.000000 - 15 H -0.030993 -0.031058 0.505788 0.000000 - 16 H 0.000000 -0.000000 0.000000 0.498473 - Mulliken charges: - 1 - 1 O -0.322793 - 2 C -0.364568 - 3 C -0.325711 - 4 C -0.186853 - 5 O -0.374671 - 6 C -0.340144 - 7 H 0.181685 - 8 H 0.176417 - 9 H 0.194115 - 10 H 0.183532 - 11 H 0.184718 - 12 H 0.186722 - 13 H 0.183257 - 14 H 0.182648 - 15 H 0.200340 - 16 H 0.241306 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.322793 - 2 C 0.234841 - 3 C 0.051935 - 4 C 0.184587 - 5 O -0.374671 - 6 C 0.226102 - Electronic spatial extent (au): = 955.9920 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5821 Y= 0.1976 Z= -0.6454 Tot= 0.8913 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -34.7586 YY= -40.8661 ZZ= -38.8794 - XY= 5.0537 XZ= -2.9635 YZ= 0.9854 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 3.4094 YY= -2.6981 ZZ= -0.7114 - XY= 5.0537 XZ= -2.9635 YZ= 0.9854 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.1708 YYY= 0.4798 ZZZ= -1.1974 XYY= -0.2720 - XXY= 3.5775 XXZ= -11.1442 XZZ= -1.0891 YZZ= -0.8895 - YYZ= -0.1956 XYZ= 2.4474 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -1051.9090 YYYY= -111.9045 ZZZZ= -69.9811 XXXY= -1.3750 - XXXZ= -40.5734 YYYX= -4.1689 YYYZ= 1.2724 ZZZX= -5.0064 - ZZZY= 0.8906 XXYY= -204.8278 XXZZ= -199.4481 YYZZ= -29.1834 - XXYZ= 7.1451 YYXZ= -0.6531 ZZXY= -1.0192 - N-N= 2.537118708210D+02 E-N=-1.227869952647D+03 KE= 3.063285788763D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Mar 18 16:08:19 2024, MaxMem= 6442450944 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Mar 18 16:08:19 2024, MaxMem= 6442450944 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Mar 18 16:08:19 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Mar 18 16:08:20 2024, MaxMem= 6442450944 cpu: 14.4 elap: 0.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole =-2.29021523D-01 7.77557848D-02-2.53929794D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.034358761 0.022928705 -0.039282457 - 2 6 0.040251994 0.013657748 -0.029202643 - 3 6 -0.003204382 0.010308333 -0.013188730 - 4 6 0.006918301 -0.000810712 0.007144943 - 5 8 0.002843961 -0.005652281 0.001740598 - 6 6 -0.010496674 -0.014867843 0.005334065 - 7 1 -0.043148967 -0.017682510 0.074511011 - 8 1 0.038043978 -0.021174874 -0.036401398 - 9 1 -0.000024312 0.001683440 0.002594414 - 10 1 0.001943333 -0.001391665 0.005359450 - 11 1 -0.000559846 -0.000802604 -0.001769720 - 12 1 -0.001512793 0.000294591 -0.002291252 - 13 1 -0.005153178 0.018554582 0.011163735 - 14 1 -0.004958175 0.006311101 -0.020482358 - 15 1 0.015976618 -0.004422104 0.001777364 - 16 1 -0.071278618 -0.006933907 0.032992977 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.074511011 RMS 0.022903430 - Leave Link 716 at Mon Mar 18 16:08:20 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.075569324 RMS 0.021792288 - Search for a local minimum. - Step number 1 out of a maximum of 1 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21792D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00434 0.01417 0.01419 0.01419 0.01484 - Eigenvalues --- 0.03084 0.05455 0.05455 0.05946 0.05946 - Eigenvalues --- 0.06881 0.10415 0.10419 0.10793 0.11044 - Eigenvalues --- 0.11044 0.13571 0.13571 0.16000 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.21994 0.21994 - Eigenvalues --- 0.25000 0.25000 0.29882 0.33200 0.33200 - Eigenvalues --- 0.34057 0.34057 0.37220 0.37220 0.37232 - Eigenvalues --- 0.37237 0.37267 0.37286 0.42344 0.42370 - Eigenvalues --- 0.42370 0.43115 - RFO step: Lambda=-1.33256182D-01 EMin= 4.34052793D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.394 - Iteration 1 RMS(Cart)= 0.05425026 RMS(Int)= 0.00340528 - Iteration 2 RMS(Cart)= 0.00305423 RMS(Int)= 0.00156834 - Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00156832 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00156832 - ITry= 1 IFail=0 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68487 0.05487 0.00000 0.03885 0.03885 2.72373 - R2 2.68454 0.00205 0.00000 0.00145 0.00145 2.68599 - R3 2.02216 0.02727 0.00000 0.02126 0.02126 2.04343 - R4 2.02198 0.04510 0.00000 0.03516 0.03516 2.05713 - R5 2.02216 0.02233 0.00000 0.01742 0.01742 2.03958 - R6 2.88200 -0.00134 0.00000 -0.00122 -0.00122 2.88078 - R7 2.08701 -0.00276 0.00000 -0.00234 -0.00234 2.08467 - R8 2.07233 0.00583 0.00000 0.00485 0.00485 2.07719 - R9 2.68454 -0.00178 0.00000 -0.00126 -0.00126 2.68328 - R10 2.08701 -0.00143 0.00000 -0.00121 -0.00121 2.08580 - R11 2.07233 0.00270 0.00000 0.00225 0.00225 2.07458 - R12 2.67528 0.00388 0.00000 0.00271 0.00271 2.67799 - R13 2.02117 0.02200 0.00000 0.01713 0.01713 2.03830 - R14 2.02191 0.02173 0.00000 0.01694 0.01694 2.03885 - R15 2.02145 0.01614 0.00000 0.01257 0.01257 2.03403 - A1 1.96677 0.01857 0.00000 0.01910 0.01910 1.98587 - A2 1.57028 0.04834 0.00000 0.09699 0.09827 1.66856 - A3 2.09426 -0.06948 0.00000 -0.09338 -0.09170 2.00256 - A4 1.57131 0.02278 0.00000 0.06133 0.06218 1.63349 - A5 1.57103 0.01413 0.00000 0.04111 0.04912 1.62015 - A6 1.57056 0.01577 0.00000 0.04071 0.04774 1.61829 - A7 1.87178 0.00475 0.00000 0.00558 0.00557 1.87736 - A8 1.92421 -0.00076 0.00000 0.00006 0.00005 1.92425 - A9 1.93292 -0.00214 0.00000 -0.00290 -0.00290 1.93003 - A10 1.91508 -0.00020 0.00000 0.00045 0.00045 1.91553 - A11 1.92291 -0.00142 0.00000 -0.00192 -0.00191 1.92099 - A12 1.89700 -0.00022 0.00000 -0.00120 -0.00121 1.89579 - A13 1.87178 0.00187 0.00000 0.00228 0.00228 1.87407 - A14 1.91508 -0.00014 0.00000 0.00002 0.00002 1.91510 - A15 1.92291 -0.00103 0.00000 -0.00154 -0.00154 1.92137 - A16 1.92421 -0.00002 0.00000 0.00058 0.00058 1.92479 - A17 1.93292 -0.00038 0.00000 -0.00036 -0.00036 1.93257 - A18 1.89700 -0.00029 0.00000 -0.00096 -0.00096 1.89604 - A19 1.97573 -0.00187 0.00000 -0.00192 -0.00192 1.97380 - A20 1.91076 0.00559 0.00000 0.00772 0.00771 1.91847 - A21 1.91042 0.00569 0.00000 0.00787 0.00785 1.91828 - A22 1.91067 -0.00864 0.00000 -0.01204 -0.01203 1.89864 - A23 1.91083 -0.00227 0.00000 -0.00221 -0.00224 1.90859 - A24 1.91090 -0.00020 0.00000 -0.00070 -0.00069 1.91021 - A25 1.91022 -0.00017 0.00000 -0.00064 -0.00063 1.90959 - A26 3.14159 0.07112 0.00000 0.15832 0.16045 3.30204 - A27 3.14159 0.07557 0.00000 0.18585 0.18133 3.32292 - D1 0.78233 0.03836 0.00000 0.09222 0.08954 0.87186 - D2 -0.78845 -0.00589 0.00000 -0.01127 -0.01042 -0.79887 - D3 -2.35927 -0.03721 0.00000 -0.09362 -0.09179 -2.45106 - D4 3.13507 0.00169 0.00000 0.00405 0.00405 3.13912 - D5 1.05080 -0.00049 0.00000 0.00013 0.00013 1.05093 - D6 -1.04937 0.00167 0.00000 0.00349 0.00348 -1.04589 - D7 3.14159 -0.00053 0.00000 -0.00114 -0.00114 3.14045 - D8 1.05148 -0.00153 0.00000 -0.00320 -0.00320 1.04827 - D9 -1.03649 -0.00044 0.00000 -0.00107 -0.00107 -1.03757 - D10 -1.05148 0.00126 0.00000 0.00247 0.00247 -1.04900 - D11 3.14159 0.00025 0.00000 0.00041 0.00042 -3.14118 - D12 1.05363 0.00134 0.00000 0.00254 0.00254 1.05617 - D13 1.03649 -0.00002 0.00000 0.00008 0.00008 1.03657 - D14 -1.05363 -0.00102 0.00000 -0.00198 -0.00198 -1.05560 - D15 3.14159 0.00007 0.00000 0.00015 0.00015 -3.14144 - D16 -3.13783 -0.00042 0.00000 -0.00080 -0.00080 -3.13863 - D17 -1.05356 0.00052 0.00000 0.00092 0.00092 -1.05264 - D18 1.04661 -0.00010 0.00000 -0.00014 -0.00014 1.04648 - D19 1.04719 0.00209 0.00000 0.00348 0.00352 1.05071 - D20 -1.04739 -0.00203 0.00000 -0.00336 -0.00340 -1.05079 - D21 -3.14117 -0.00002 0.00000 -0.00002 -0.00002 -3.14119 - Item Value Threshold Converged? - Maximum Force 0.075569 0.000450 NO - RMS Force 0.021792 0.000300 NO - Maximum Displacement 0.219139 0.001800 NO - RMS Displacement 0.054462 0.001200 NO - Predicted change in Energy=-4.904057D-02 - Optimization stopped. - -- Number of steps exceeded, NStep= 1 - -- Flag reset to prevent archiving. - ---------------------------- - ! Non-Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4413 -DE/DX = 0.0549 ! - ! R2 R(1,3) 1.4214 -DE/DX = 0.0021 ! - ! R3 R(2,7) 1.0813 -DE/DX = 0.0273 ! - ! R4 R(2,8) 1.0886 -DE/DX = 0.0451 ! - ! R5 R(2,16) 1.0793 -DE/DX = 0.0223 ! - ! R6 R(3,4) 1.5244 -DE/DX = -0.0013 ! - ! R7 R(3,9) 1.1032 -DE/DX = -0.0028 ! - ! R8 R(3,10) 1.0992 -DE/DX = 0.0058 ! - ! R9 R(4,5) 1.4199 -DE/DX = -0.0018 ! - ! R10 R(4,11) 1.1038 -DE/DX = -0.0014 ! - ! R11 R(4,12) 1.0978 -DE/DX = 0.0027 ! - ! R12 R(5,6) 1.4171 -DE/DX = 0.0039 ! - ! R13 R(6,13) 1.0786 -DE/DX = 0.022 ! - ! R14 R(6,14) 1.0789 -DE/DX = 0.0217 ! - ! R15 R(6,15) 1.0764 -DE/DX = 0.0161 ! - ! A1 A(2,1,3) 113.782 -DE/DX = 0.0186 ! - ! A2 A(1,2,7) 95.6013 -DE/DX = 0.0483 ! - ! A3 A(1,2,8) 114.738 -DE/DX = -0.0695 ! - ! A4 A(1,2,16) 93.5919 -DE/DX = 0.0228 ! - ! A5 A(7,2,8) 92.8278 -DE/DX = 0.0141 ! - ! A6 A(8,2,16) 92.7214 -DE/DX = 0.0158 ! - ! A7 A(1,3,4) 107.5646 -DE/DX = 0.0047 ! - ! A8 A(1,3,9) 110.2516 -DE/DX = -0.0008 ! - ! A9 A(1,3,10) 110.5824 -DE/DX = -0.0021 ! - ! A10 A(4,3,9) 109.7518 -DE/DX = -0.0002 ! - ! A11 A(4,3,10) 110.0648 -DE/DX = -0.0014 ! - ! A12 A(9,3,10) 108.6209 -DE/DX = -0.0002 ! - ! A13 A(3,4,5) 107.376 -DE/DX = 0.0019 ! - ! A14 A(3,4,11) 109.7272 -DE/DX = -0.0001 ! - ! A15 A(3,4,12) 110.0864 -DE/DX = -0.001 ! - ! A16 A(5,4,11) 110.2822 -DE/DX = 0.0 ! - ! A17 A(5,4,12) 110.728 -DE/DX = -0.0004 ! - ! A18 A(11,4,12) 108.6349 -DE/DX = -0.0003 ! - ! A19 A(4,5,6) 113.0907 -DE/DX = -0.0019 ! - ! A20 A(5,6,13) 109.92 -DE/DX = 0.0056 ! - ! A21 A(5,6,14) 109.9092 -DE/DX = 0.0057 ! - ! A22 A(5,6,15) 108.7838 -DE/DX = -0.0086 ! - ! A23 A(13,6,14) 109.3539 -DE/DX = -0.0023 ! - ! A24 A(13,6,15) 109.447 -DE/DX = -0.0002 ! - ! A25 A(14,6,15) 109.4112 -DE/DX = -0.0002 ! - ! A26 L(7,2,16,1,-1) 189.1932 -DE/DX = 0.0711 ! - ! A27 L(7,2,16,1,-2) 190.3893 -DE/DX = 0.0756 ! - ! D1 D(3,1,2,7) 49.9541 -DE/DX = 0.0384 ! - ! D2 D(3,1,2,8) -45.7717 -DE/DX = -0.0059 ! - ! D3 D(3,1,2,16) -140.4352 -DE/DX = -0.0372 ! - ! D4 D(2,1,3,4) 179.8585 -DE/DX = 0.0017 ! - ! D5 D(2,1,3,9) 60.214 -DE/DX = -0.0005 ! - ! D6 D(2,1,3,10) -59.9251 -DE/DX = 0.0017 ! - ! D7 D(1,3,4,5) 179.9345 -DE/DX = -0.0005 ! - ! D8 D(1,3,4,11) 60.0617 -DE/DX = -0.0015 ! - ! D9 D(1,3,4,12) -59.4481 -DE/DX = -0.0004 ! - ! D10 D(9,3,4,5) -60.1033 -DE/DX = 0.0013 ! - ! D11 D(9,3,4,11) -179.9761 -DE/DX = 0.0003 ! - ! D12 D(9,3,4,12) 60.5141 -DE/DX = 0.0013 ! - ! D13 D(10,3,4,5) 59.3912 -DE/DX = 0.0 ! - ! D14 D(10,3,4,11) -60.4816 -DE/DX = -0.001 ! - ! D15 D(10,3,4,12) -179.9914 -DE/DX = 0.0001 ! - ! D16 D(3,4,5,6) -179.8304 -DE/DX = -0.0004 ! - ! D17 D(11,4,5,6) -60.312 -DE/DX = 0.0005 ! - ! D18 D(12,4,5,6) 59.9588 -DE/DX = -0.0001 ! - ! D19 D(4,5,6,13) 60.2015 -DE/DX = 0.0021 ! - ! D20 D(4,5,6,14) -60.206 -DE/DX = -0.002 ! - ! D21 D(4,5,6,15) -179.9771 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 15 0.000 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 16:08:20 2024, MaxMem= 6442450944 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.83D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Mon Mar 18 16:08:20 2024, MaxMem= 6442450944 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l9999.exe) - - - ON A TOMBSTONE, "HERE LIES LESTER MOORE, - FOUR SLUGS FROM A 44, NO LES, NO MORE". - Error termination request processed by link 9999. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l9999.exe at Mon Mar 18 16:08:20 2024. - Job cpu time: 0 days 0 hours 2 minutes 22.5 seconds. - Elapsed time: 0 days 0 hours 0 minutes 5.7 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/opt_steps_int_grid.out.gz b/tests/files/gaussian/opt_steps_int_grid.out.gz new file mode 100644 index 00000000..46f63b5b Binary files /dev/null and b/tests/files/gaussian/opt_steps_int_grid.out.gz differ diff --git a/tests/files/gaussian/scf_convergence_algorithm.out b/tests/files/gaussian/scf_convergence_algorithm.out deleted file mode 100644 index 06284bad..00000000 --- a/tests/files/gaussian/scf_convergence_algorithm.out +++ /dev/null @@ -1,401 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/cycles/algorithm/dme/Optimization/Gau-1287.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/cycles/algorithm/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 1288. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 22-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - --------------------------------------- - #P PBE1PBE/6-31+G* Opt SCF=(MaxCycle=1) - --------------------------------------- - 1/18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=1,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=1,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Fri Mar 22 03:52:37 2024, MaxMem= 6442450944 cpu: 3.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Fri Mar 22 03:52:38 2024, MaxMem= 6442450944 cpu: 11.0 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 73 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Fri Mar 22 03:52:38 2024, MaxMem= 6442450944 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Fri Mar 22 03:52:38 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 - ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 22 03:52:38 2024, MaxMem= 6442450944 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Fri Mar 22 03:52:38 2024, MaxMem= 6442450944 cpu: 6.1 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 22 03:52:38 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.476170721054 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Fri Mar 22 03:52:39 2024, MaxMem= 6442450944 cpu: 11.1 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - NGot= 6442450944 LenX= 6442409376 LenY= 6442391286 - Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 1 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.254664650265 - Gap= 0.249 Goal= None Shift= 0.000 - RMSDP=6.30D-03 MaxDP=1.17D-01 OVMax= 1.54D-01 - - >>>>>>>>>> Convergence criterion not met. - SCF Done: E(RPBE1PBE) = -308.254664650 A.U. after 2 cycles - NFock= 1 Conv=0.63D-02 -V/T= 2.0191 - KE= 3.024695018617D+02 PE=-1.229670417727D+03 EE= 3.652343803944D+02 - Convergence failure -- run terminated. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l502.exe at Fri Mar 22 03:52:39 2024. - Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. - Elapsed time: 0 days 0 hours 0 minutes 2.1 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/scf_convergence_algorithm.out.gz b/tests/files/gaussian/scf_convergence_algorithm.out.gz new file mode 100644 index 00000000..4a74ce5d Binary files /dev/null and b/tests/files/gaussian/scf_convergence_algorithm.out.gz differ diff --git a/tests/files/gaussian/scf_convergence_better_guess.out b/tests/files/gaussian/scf_convergence_better_guess.out deleted file mode 100644 index 7033e9c7..00000000 --- a/tests/files/gaussian/scf_convergence_better_guess.out +++ /dev/null @@ -1,503 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/cycles/guess/dme/Optimization/Gau-18983.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/cycles/guess/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 18984. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 22-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ------------------------------------------- - #P PBE1PBE/6-31+G* Opt SCF=(MaxCycle=3,xqc) - ------------------------------------------- - 1/18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=3,8=3,13=1,38=5/2,8; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=3,8=3,13=1,38=5/2,8; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Fri Mar 22 11:58:26 2024, MaxMem= 6442450944 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Fri Mar 22 11:58:26 2024, MaxMem= 6442450944 cpu: 11.8 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 73 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Fri Mar 22 11:58:26 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Fri Mar 22 11:58:26 2024, MaxMem= 6442450944 cpu: 0.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 - ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 22 11:58:26 2024, MaxMem= 6442450944 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Fri Mar 22 11:58:27 2024, MaxMem= 6442450944 cpu: 5.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 22 11:58:27 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.476170721054 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Fri Mar 22 11:58:27 2024, MaxMem= 6442450944 cpu: 13.1 elap: 0.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6442409364 LenY= 6442391274 - Requested convergence on RMS density matrix=1.00D-08 within 3 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 3 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.254664650265 - DIIS: error= 2.72D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -308.254664650265 IErMin= 1 ErrMin= 2.72D-02 - ErrMax= 2.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01 - IDIUse=3 WtCom= 7.28D-01 WtEn= 2.72D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.249 Goal= None Shift= 0.000 - GapD= 0.249 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=6.30D-03 MaxDP=1.17D-01 OVMax= 1.54D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.10D-03 CP: 9.80D-01 - E= -308.317112582392 Delta-E= -0.062447932127 Rises=F Damp=T - DIIS: error= 7.42D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -308.317112582392 IErMin= 2 ErrMin= 7.42D-03 - ErrMax= 7.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-03 BMatP= 1.30D-01 - IDIUse=3 WtCom= 9.26D-01 WtEn= 7.42D-02 - Coeff-Com: 0.250D-02 0.997D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.232D-02 0.998D+00 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.65D-03 MaxDP=4.69D-02 DE=-6.24D-02 OVMax= 1.00D-01 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.61D-03 CP: 9.73D-01 8.89D-01 - E= -308.382757201759 Delta-E= -0.065644619366 Rises=F Damp=F - DIIS: error= 4.02D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -308.382757201759 IErMin= 3 ErrMin= 4.02D-03 - ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-03 BMatP= 8.87D-03 - IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02 - Coeff-Com: -0.477D-01 0.393D+00 0.655D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.458D-01 0.377D+00 0.669D+00 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=6.62D-04 MaxDP=1.49D-02 DE=-6.56D-02 OVMax= 1.57D-02 - - >>>>>>>>>> Convergence criterion not met. - SCF Done: E(RPBE1PBE) = -308.382757202 A.U. after 4 cycles - NFock= 3 Conv=0.66D-03 -V/T= 2.0078 - KE= 3.060046036947D+02 PE=-1.228082916185D+03 EE= 3.599836844673D+02 - Leave Link 502 at Fri Mar 22 11:58:29 2024, MaxMem= 6442450944 cpu: 29.4 elap: 1.1 - (Enter /gpfs/software/gaussian/g16/l508.exe) - Integral symmetry usage will be decided dynamically. - Tight linear equation convergence will be used. - RPBE1PBE wavefunction. - Quadratic Convergence SCF Method. - Line search only if initial step raises energy. - Fock matrices will be formed incrementally for 3 cycles. - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Iteration 1 EE= -308.384714927116 Grad=5.494D-02 Max rot= 0.3741 deg. - Gradient too large for Newton-Raphson -- use scaled steepest descent instead. - Alpha Gap= 0.271 HL deriv= 1.86D-03 - ILin= 1 X=0.000D+00 Y=-3.083847149271D+02 DE= 0.00D+00 F= -5.68D-03 - RMSU= 1.79D-04 CP: 1.00D+00 - ILin= 2 X=3.000D-01 Y=-3.083857655155D+02 DE=-1.05D-03 F= -1.32D-03 OKLS=F - RMSU= 2.67D-06 CP: 9.99D-01 2.00D+00 - ILin= 3 X=6.000D-01 Y=-3.083855094117D+02 DE=-7.94D-04 F= 3.03D-03 - An expanding polynomial of degree 3 produced 0.3912 - Restarting incremental Fock formation. - Iteration 2 EE= -308.385825715883 Delta-E= -0.001110788767 Grad=4.313D-03 Max rot= 0.0209 deg. - QCNR: CnvC1=7.38D-09 CnvC2=7.38D-08 - LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-05 Max=6.56D-04 NDo= 1 - AX will form 1 AO Fock derivatives at one time. - LinEq1: Iter= 1 NonCon= 1 RMS=2.50D-05 Max=4.15D-04 NDo= 1 - LinEq1: Iter= 2 NonCon= 1 RMS=1.63D-05 Max=1.78D-04 NDo= 1 - LinEq1: Iter= 3 NonCon= 1 RMS=3.82D-06 Max=3.52D-05 NDo= 1 - LinEq1: Iter= 4 NonCon= 1 RMS=1.33D-06 Max=1.27D-05 NDo= 1 - LinEq1: Iter= 5 NonCon= 1 RMS=8.27D-07 Max=1.14D-05 NDo= 1 - LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-07 Max=2.72D-06 NDo= 1 - LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-07 Max=9.84D-07 NDo= 1 - LinEq1: Iter= 8 NonCon= 1 RMS=3.71D-08 Max=4.51D-07 NDo= 1 - LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=1.49D-07 NDo= 1 - LinEq1: Iter= 10 NonCon= 1 RMS=5.81D-09 Max=1.06D-07 NDo= 1 - LinEq1: Iter= 11 NonCon= 0 RMS=2.15D-09 Max=3.66D-08 NDo= 1 - Linear equations converged to 7.382D-09 7.382D-08 after 11 iterations. - Angle between quadratic step and gradient= 32.10 degrees. - ILin= 1 X=0.000D+00 Y=-3.083858257159D+02 DE= 0.00D+00 F= -1.93D-05 - RMSU= 2.98D-05 CP: 1.00D+00 - ILin= 2 X=1.000D+00 Y=-3.083858353525D+02 DE=-9.64D-06 F= 8.68D-10 OKLS=T - Accept linear search using points 1 and 2. - An expanding polynomial of degree 2 produced 1.0000 - Minimum is close to point 2 DX= -4.51D-05 DF= 0.00D+00 DXR= 4.51D-05 DFR= 0.00D+00 which will be used. - Iteration 3 EE= -308.385835352539 Delta-E= -0.000009636656 Grad=1.408D-06 Max rot= 0.0000 deg. - QCNR: CnvC1=1.41D-11 CnvC2=1.41D-10 - LinEq1: Iter= 0 NonCon= 1 RMS=2.84D-08 Max=5.06D-07 NDo= 1 - LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-08 Max=2.15D-07 NDo= 1 - LinEq1: Iter= 2 NonCon= 1 RMS=4.68D-09 Max=6.40D-08 NDo= 1 - LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-09 Max=5.63D-08 NDo= 1 - LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-09 Max=1.93D-08 NDo= 1 - LinEq1: Iter= 5 NonCon= 1 RMS=6.99D-10 Max=7.84D-09 NDo= 1 - LinEq1: Iter= 6 NonCon= 1 RMS=2.51D-10 Max=3.81D-09 NDo= 1 - LinEq1: Iter= 7 NonCon= 1 RMS=6.83D-11 Max=9.25D-10 NDo= 1 - LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-11 Max=2.79D-10 NDo= 1 - LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-11 Max=1.66D-10 NDo= 1 - LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-12 Max=3.39D-11 NDo= 1 - Linear equations converged to 1.408D-11 1.408D-10 after 10 iterations. - Angle between quadratic step and gradient= 37.95 degrees. - ILin= 1 X=0.000D+00 Y=-3.083858353525D+02 DE= 0.00D+00 F= -4.82D-12 - RMSU= 3.15D-08 CP: 1.00D+00 9.99D-01 - ILin= 2 X=1.000D+00 Y=-3.083858353525D+02 DE=-3.75D-12 - Convergence failure. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l508.exe at Fri Mar 22 11:58:37 2024. - Job cpu time: 0 days 0 hours 4 minutes 59.5 seconds. - Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/scf_convergence_better_guess.out.gz b/tests/files/gaussian/scf_convergence_better_guess.out.gz new file mode 100644 index 00000000..f3b33aa0 Binary files /dev/null and b/tests/files/gaussian/scf_convergence_better_guess.out.gz differ diff --git a/tests/files/gaussian/scf_convergence_cycles.out b/tests/files/gaussian/scf_convergence_cycles.out deleted file mode 100644 index 3696e82c..00000000 --- a/tests/files/gaussian/scf_convergence_cycles.out +++ /dev/null @@ -1,401 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/cycles/dme/Optimization/Gau-29198.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/cycles/dme/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 29199. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - --------------------------------------- - #P PBE1PBE/6-31+G* Opt SCF=(MaxCycle=1) - --------------------------------------- - 1/18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=1,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=1,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 18 23:51:00 2024, MaxMem= 6442450944 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 12 12 12 16 12 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 - IAtWgt= 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Mar 18 23:51:00 2024, MaxMem= 6442450944 cpu: 11.5 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! - ! R2 R(1,3) 1.4206 estimate D2E/DX2 ! - ! R3 R(2,7) 1.0701 estimate D2E/DX2 ! - ! R4 R(2,8) 1.07 estimate D2E/DX2 ! - ! R5 R(2,16) 1.0701 estimate D2E/DX2 ! - ! R6 R(3,4) 1.5251 estimate D2E/DX2 ! - ! R7 R(3,9) 1.1044 estimate D2E/DX2 ! - ! R8 R(3,10) 1.0966 estimate D2E/DX2 ! - ! R9 R(4,5) 1.4206 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! - ! R11 R(4,12) 1.0966 estimate D2E/DX2 ! - ! R12 R(5,6) 1.4157 estimate D2E/DX2 ! - ! R13 R(6,13) 1.0696 estimate D2E/DX2 ! - ! R14 R(6,14) 1.0699 estimate D2E/DX2 ! - ! R15 R(6,15) 1.0697 estimate D2E/DX2 ! - ! A1 A(2,1,3) 112.6879 estimate D2E/DX2 ! - ! A2 A(1,2,7) 89.9706 estimate D2E/DX2 ! - ! A3 A(1,2,8) 119.992 estimate D2E/DX2 ! - ! A4 A(1,2,16) 90.0294 estimate D2E/DX2 ! - ! A5 A(7,2,8) 90.0137 estimate D2E/DX2 ! - ! A6 A(8,2,16) 89.9863 estimate D2E/DX2 ! - ! A7 A(1,3,4) 107.2453 estimate D2E/DX2 ! - ! A8 A(1,3,9) 110.249 estimate D2E/DX2 ! - ! A9 A(1,3,10) 110.7484 estimate D2E/DX2 ! - ! A10 A(4,3,9) 109.7263 estimate D2E/DX2 ! - ! A11 A(4,3,10) 110.1745 estimate D2E/DX2 ! - ! A12 A(9,3,10) 108.69 estimate D2E/DX2 ! - ! A13 A(3,4,5) 107.2453 estimate D2E/DX2 ! - ! A14 A(3,4,11) 109.7263 estimate D2E/DX2 ! - ! A15 A(3,4,12) 110.1745 estimate D2E/DX2 ! - ! A16 A(5,4,11) 110.249 estimate D2E/DX2 ! - ! A17 A(5,4,12) 110.7484 estimate D2E/DX2 ! - ! A18 A(11,4,12) 108.69 estimate D2E/DX2 ! - ! A19 A(4,5,6) 113.2009 estimate D2E/DX2 ! - ! A20 A(5,6,13) 109.4784 estimate D2E/DX2 ! - ! A21 A(5,6,14) 109.4593 estimate D2E/DX2 ! - ! A22 A(5,6,15) 109.4731 estimate D2E/DX2 ! - ! A23 A(13,6,14) 109.4825 estimate D2E/DX2 ! - ! A24 A(13,6,15) 109.4867 estimate D2E/DX2 ! - ! A25 A(14,6,15) 109.4475 estimate D2E/DX2 ! - ! A26 L(7,2,16,1,-1) 180.0 estimate D2E/DX2 ! - ! A27 L(7,2,16,1,-2) 180.0 estimate D2E/DX2 ! - ! D1 D(3,1,2,7) 44.8239 estimate D2E/DX2 ! - ! D2 D(3,1,2,8) -45.1749 estimate D2E/DX2 ! - ! D3 D(3,1,2,16) -135.1761 estimate D2E/DX2 ! - ! D4 D(2,1,3,4) 179.6264 estimate D2E/DX2 ! - ! D5 D(2,1,3,9) 60.2063 estimate D2E/DX2 ! - ! D6 D(2,1,3,10) -60.1247 estimate D2E/DX2 ! - ! D7 D(1,3,4,5) 180.0 estimate D2E/DX2 ! - ! D8 D(1,3,4,11) 60.2451 estimate D2E/DX2 ! - ! D9 D(1,3,4,12) -59.3866 estimate D2E/DX2 ! - ! D10 D(9,3,4,5) -60.2451 estimate D2E/DX2 ! - ! D11 D(9,3,4,11) 180.0 estimate D2E/DX2 ! - ! D12 D(9,3,4,12) 60.3683 estimate D2E/DX2 ! - ! D13 D(10,3,4,5) 59.3866 estimate D2E/DX2 ! - ! D14 D(10,3,4,11) -60.3683 estimate D2E/DX2 ! - ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! - ! D16 D(3,4,5,6) -179.7845 estimate D2E/DX2 ! - ! D17 D(11,4,5,6) -60.3645 estimate D2E/DX2 ! - ! D18 D(12,4,5,6) 59.9666 estimate D2E/DX2 ! - ! D19 D(4,5,6,13) 59.9998 estimate D2E/DX2 ! - ! D20 D(4,5,6,14) -60.0111 estimate D2E/DX2 ! - ! D21 D(4,5,6,15) -179.9758 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 73 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Mar 18 23:51:00 2024, MaxMem= 6442450944 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.678000 -0.723000 0.319000 - 2 6 0 -2.188000 -1.963000 0.789000 - 3 6 0 -0.258000 -0.683000 0.309000 - 4 6 0 0.152000 0.687000 -0.221000 - 5 8 0 1.572000 0.727000 -0.231000 - 6 6 0 2.092000 1.957000 -0.701000 - 7 1 0 -1.482000 -1.948000 1.593000 - 8 1 0 -1.768000 -2.882000 0.437000 - 9 1 0 0.142000 -1.473000 -0.351000 - 10 1 0 0.142000 -0.833000 1.319000 - 11 1 0 -0.248000 1.477000 0.439000 - 12 1 0 -0.248000 0.837000 -1.231000 - 13 1 0 1.751000 2.752000 -0.072000 - 14 1 0 1.757000 2.126000 -1.703000 - 15 1 0 3.161000 1.922000 -0.684000 - 16 1 0 -2.894000 -1.978000 -0.015000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 C 1.420774 0.000000 - 3 C 1.420598 2.365100 0.000000 - 4 C 2.372467 3.676710 1.525090 0.000000 - 5 O 3.601042 4.734353 2.372467 1.420598 0.000000 - 6 C 4.736634 5.992070 3.675894 2.367889 1.415698 - 7 H 1.778234 1.070083 2.178774 3.592183 4.450788 - 8 H 2.164094 1.069984 2.670596 4.105743 4.962530 - 9 H 2.079375 2.639811 1.104400 2.163932 2.626652 - 10 H 2.079543 2.643237 1.096631 2.163816 2.623166 - 11 H 2.626652 3.964808 2.163932 1.104400 2.079375 - 12 H 2.623166 3.960303 2.163816 1.096631 2.079543 - 13 H 4.897606 6.203891 3.997558 2.615956 2.039104 - 14 H 4.899440 6.204274 3.999856 2.615926 2.039169 - 15 H 5.605172 6.773091 4.411534 3.285373 2.039155 - 16 H 1.779111 1.070083 2.954741 4.052503 5.225786 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 5.769310 0.000000 - 8 H 6.293692 1.513436 0.000000 - 9 H 3.961048 2.577234 2.500865 0.000000 - 10 H 3.958156 1.988888 2.936737 1.788435 0.000000 - 11 H 2.646809 3.819044 4.616415 3.078750 2.502519 - 12 H 2.647810 4.153788 4.350125 2.502519 3.073028 - 13 H 1.069555 5.942602 6.662162 4.529608 4.168451 - 14 H 1.069949 6.160537 6.487318 4.170004 4.527294 - 15 H 1.069708 6.459031 6.973528 4.555357 4.551527 - 16 H 6.388663 2.140165 1.513075 3.096000 3.508258 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 1.788435 0.000000 - 13 H 2.425437 3.001084 0.000000 - 14 H 3.004894 2.429883 1.747018 0.000000 - 15 H 3.616688 3.619077 1.746867 1.746766 0.000000 - 16 H 4.375438 4.050210 6.629644 6.428372 7.233297 - 16 - 16 H 0.000000 - Stoichiometry C4H10O2 - Framework group C1[X(C4H10O2)] - Deg. of freedom 42 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.736976 -0.534187 0.064240 - 2 6 0 3.009247 0.097831 0.042327 - 3 6 0 0.663054 0.393785 0.003740 - 4 6 0 -0.631990 -0.411383 0.025282 - 5 8 0 -1.705912 0.516589 -0.035218 - 6 6 0 -2.979189 -0.102003 -0.017636 - 7 1 0 2.663753 0.816817 0.755607 - 8 1 0 3.203813 0.884304 -0.656579 - 9 1 0 0.719727 0.983764 -0.928147 - 10 1 0 0.695168 1.081346 0.857455 - 11 1 0 -0.688663 -1.001361 0.957169 - 12 1 0 -0.664104 -1.098943 -0.828433 - 13 1 0 -3.089613 -0.665271 0.884851 - 14 1 0 -3.069446 -0.755895 -0.859699 - 15 1 0 -3.740614 0.647794 -0.065730 - 16 1 0 3.354741 -0.621156 -0.670953 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8550093 1.2941038 1.2487910 - Leave Link 202 at Mon Mar 18 23:51:00 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-31+G(d) (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 134 symmetry adapted cartesian basis functions of A symmetry. - There are 134 symmetry adapted basis functions of A symmetry. - 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions - 25 alpha electrons 25 beta electrons - nuclear repulsion energy 253.7118708210 Hartrees. - IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 - ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Mar 18 23:51:01 2024, MaxMem= 6442450944 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 134 RedAO= T EigKep= 7.16D-05 NBF= 134 - NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. - Leave Link 302 at Mon Mar 18 23:51:01 2024, MaxMem= 6442450944 cpu: 5.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 18 23:51:01 2024, MaxMem= 6442450944 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -308.476170721054 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Mon Mar 18 23:51:01 2024, MaxMem= 6442450944 cpu: 11.2 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - NGot= 6442450944 LenX= 6442409376 LenY= 6442391286 - Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 1 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -308.254664650265 - Gap= 0.249 Goal= None Shift= 0.000 - RMSDP=6.30D-03 MaxDP=1.17D-01 OVMax= 1.54D-01 - - >>>>>>>>>> Convergence criterion not met. - SCF Done: E(RPBE1PBE) = -308.254664650 A.U. after 2 cycles - NFock= 1 Conv=0.63D-02 -V/T= 2.0191 - KE= 3.024695018617D+02 PE=-1.229670417727D+03 EE= 3.652343803944D+02 - Convergence failure -- run terminated. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l502.exe at Mon Mar 18 23:51:02 2024. - Job cpu time: 0 days 0 hours 0 minutes 48.5 seconds. - Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. - File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/scf_convergence_cycles.out.gz b/tests/files/gaussian/scf_convergence_cycles.out.gz new file mode 100644 index 00000000..b69dc5d0 Binary files /dev/null and b/tests/files/gaussian/scf_convergence_cycles.out.gz differ diff --git a/tests/files/gaussian/solute_solvent_surface.out b/tests/files/gaussian/solute_solvent_surface.out deleted file mode 100644 index 0f37e6e9..00000000 --- a/tests/files/gaussian/solute_solvent_surface.out +++ /dev/null @@ -1,52231 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/mg_pnnl/room_temp/btfe/nvt/Dumps/Second_NMR/conf_1/Optimization/Gau-22534.inp" -scrdir="/gpfs/scratch/ratwi/mg_pnnl/room_temp/btfe/nvt/Dumps/Second_NMR/conf_1/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 22535. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-May-2022 - ****************************************** - %chk=checkpoint.chk - %mem=45GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------------------------- - #P wB97X/Def2TZVP opt=(calcfc,tight) scf=(tight,maxcycle=100) int=ultr - afine nosymmetry test scrf=(solvent=generic,read) - ---------------------------------------------------------------------- - 1/7=10,10=4,18=20,19=15,26=6,38=1,40=2/1,3; - 2/9=110,12=2,15=1,17=6,18=5,40=1/2; - 3/5=44,7=101,11=2,25=1,30=1,70=2203,71=2,72=-2,74=-57,75=-5,140=1/1,2,3; - 4//1; - 5/5=2,7=100,32=2,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; - 10/6=1,13=1,31=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,25=1,30=1/1,2,3,16; - 1/7=10,10=4,18=20,19=15,26=6/3(2); - 2/9=110,15=1/2; - 99//99; - 2/9=110,15=1/2; - 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=-2,74=-57,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,32=2,38=5/2; - 7/30=1/1,2,3,16; - 1/7=10,18=20,19=15,26=6/3(-5); - 2/9=110,15=1/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Wed May 18 16:42:14 2022, MaxMem= 6039797760 cpu: 553.8 elap: 20.5 - (Enter /gpfs/software/gaussian/g16/l101.exe) - -------------- - Mg1 H30 C12 O6 - -------------- - Symbolic Z-matrix: - Charge = 2 Multiplicity = 1 - Mg 38.3683 42.09017 23.45156 - O 37.11361 43.75242 23.18378 - O 39.55027 43.67345 24.14635 - C 37.76591 45.01506 23.3414 - C 38.80539 44.86305 24.4226 - C 35.99252 43.80711 22.29805 - C 40.78497 43.58335 24.86719 - H 38.21662 45.30029 22.38545 - H 37.03979 45.77832 23.63047 - H 39.47017 45.7291 24.42234 - H 38.34376 44.7741 25.41044 - H 36.32113 44.13346 21.311 - H 35.57375 42.805 22.24548 - H 35.24574 44.49739 22.6931 - H 41.26255 42.6472 24.58524 - H 41.42557 44.42481 24.5991 - H 40.59086 43.59828 25.94174 - O 39.70695 40.63561 24.1699 - O 37.53066 41.58802 25.29448 - C 39.22605 39.9318 25.32061 - C 38.44019 40.90543 26.16112 - C 40.68485 39.90016 23.42374 - C 36.50102 42.29587 25.99311 - H 38.59924 39.09589 24.99327 - H 40.06581 39.54021 25.89807 - H 37.88636 40.36901 26.93517 - H 39.09666 41.63976 26.64193 - H 41.57666 39.75397 24.03455 - H 40.28016 38.93071 23.12301 - H 40.93244 40.48963 22.54408 - H 36.93689 43.05297 26.6491 - H 35.87086 42.77222 25.24529 - H 35.91425 41.59225 26.58514 - O 37.13344 40.77818 22.38907 - O 39.20354 42.13665 21.52887 - C 37.71667 40.32579 21.16041 - C 38.41907 41.49606 20.51782 - C 36.17343 39.86258 22.9333 - C 40.02993 43.16992 20.98893 - H 38.41787 39.51398 21.37767 - H 36.9364 39.95167 20.49383 - H 39.06837 41.13942 19.71472 - H 37.71571 42.22747 20.10065 - H 35.33306 39.76129 22.24356 - H 36.6372 38.88546 23.09308 - H 35.82953 40.27107 23.88175 - H 40.74251 42.741 20.28316 - H 39.39925 43.90635 20.48324 - H 40.55869 43.63489 21.8169 - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITRead= 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 49 NQM= 49 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 24 16 16 12 12 12 12 1 1 1 - AtmWgt= 23.9850450 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 0 0 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 - AtZNuc= 12.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 17 18 19 20 - IAtWgt= 1 1 1 1 1 1 1 16 16 12 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 - NucSpn= 1 1 1 1 1 1 1 0 0 0 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 - - Atom 21 22 23 24 25 26 27 28 29 30 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 31 32 33 34 35 36 37 38 39 40 - IAtWgt= 1 1 1 16 16 12 12 12 12 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 - NucSpn= 1 1 1 0 0 0 0 0 0 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 - - Atom 41 42 43 44 45 46 47 48 49 - IAtWgt= 1 1 1 1 1 1 1 1 1 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Wed May 18 16:42:14 2022, MaxMem= 6039797760 cpu: 10.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 2.0998 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 2.0944 calculate D2E/DX2 analytically ! - ! R3 R(1,18) 2.1033 calculate D2E/DX2 analytically ! - ! R4 R(1,19) 2.0857 calculate D2E/DX2 analytically ! - ! R5 R(1,34) 2.0917 calculate D2E/DX2 analytically ! - ! R6 R(1,35) 2.0968 calculate D2E/DX2 analytically ! - ! R7 R(2,4) 1.4299 calculate D2E/DX2 analytically ! - ! R8 R(2,6) 1.4298 calculate D2E/DX2 analytically ! - ! R9 R(3,5) 1.4305 calculate D2E/DX2 analytically ! - ! R10 R(3,7) 1.4326 calculate D2E/DX2 analytically ! - ! R11 R(4,5) 1.5075 calculate D2E/DX2 analytically ! - ! R12 R(4,8) 1.0947 calculate D2E/DX2 analytically ! - ! R13 R(4,9) 1.0924 calculate D2E/DX2 analytically ! - ! R14 R(5,10) 1.0918 calculate D2E/DX2 analytically ! - ! R15 R(5,11) 1.094 calculate D2E/DX2 analytically ! - ! R16 R(6,12) 1.0903 calculate D2E/DX2 analytically ! - ! R17 R(6,13) 1.0874 calculate D2E/DX2 analytically ! - ! R18 R(6,14) 1.091 calculate D2E/DX2 analytically ! - ! R19 R(7,15) 1.0881 calculate D2E/DX2 analytically ! - ! R20 R(7,16) 1.091 calculate D2E/DX2 analytically ! - ! R21 R(7,17) 1.092 calculate D2E/DX2 analytically ! - ! R22 R(18,20) 1.432 calculate D2E/DX2 analytically ! - ! R23 R(18,22) 1.4332 calculate D2E/DX2 analytically ! - ! R24 R(19,21) 1.4298 calculate D2E/DX2 analytically ! - ! R25 R(19,23) 1.4315 calculate D2E/DX2 analytically ! - ! R26 R(20,21) 1.5073 calculate D2E/DX2 analytically ! - ! R27 R(20,24) 1.0949 calculate D2E/DX2 analytically ! - ! R28 R(20,25) 1.0918 calculate D2E/DX2 analytically ! - ! R29 R(21,26) 1.0925 calculate D2E/DX2 analytically ! - ! R30 R(21,27) 1.0961 calculate D2E/DX2 analytically ! - ! R31 R(22,28) 1.0908 calculate D2E/DX2 analytically ! - ! R32 R(22,29) 1.0927 calculate D2E/DX2 analytically ! - ! R33 R(22,30) 1.0875 calculate D2E/DX2 analytically ! - ! R34 R(23,31) 1.0925 calculate D2E/DX2 analytically ! - ! R35 R(23,32) 1.0878 calculate D2E/DX2 analytically ! - ! R36 R(23,33) 1.0908 calculate D2E/DX2 analytically ! - ! R37 R(34,36) 1.4333 calculate D2E/DX2 analytically ! - ! R38 R(34,38) 1.4339 calculate D2E/DX2 analytically ! - ! R39 R(35,37) 1.4311 calculate D2E/DX2 analytically ! - ! R40 R(35,39) 1.429 calculate D2E/DX2 analytically ! - ! R41 R(36,37) 1.5086 calculate D2E/DX2 analytically ! - ! R42 R(36,40) 1.0945 calculate D2E/DX2 analytically ! - ! R43 R(36,41) 1.0923 calculate D2E/DX2 analytically ! - ! R44 R(37,42) 1.0926 calculate D2E/DX2 analytically ! - ! R45 R(37,43) 1.0971 calculate D2E/DX2 analytically ! - ! R46 R(38,44) 1.0919 calculate D2E/DX2 analytically ! - ! R47 R(38,45) 1.0933 calculate D2E/DX2 analytically ! - ! R48 R(38,46) 1.0884 calculate D2E/DX2 analytically ! - ! R49 R(39,47) 1.0908 calculate D2E/DX2 analytically ! - ! R50 R(39,48) 1.0935 calculate D2E/DX2 analytically ! - ! R51 R(39,49) 1.0869 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 77.3548 calculate D2E/DX2 analytically ! - ! A2 A(2,1,19) 93.6293 calculate D2E/DX2 analytically ! - ! A3 A(2,1,34) 94.5311 calculate D2E/DX2 analytically ! - ! A4 A(2,1,35) 95.9429 calculate D2E/DX2 analytically ! - ! A5 A(3,1,18) 92.8841 calculate D2E/DX2 analytically ! - ! A6 A(3,1,19) 96.6342 calculate D2E/DX2 analytically ! - ! A7 A(3,1,35) 93.5909 calculate D2E/DX2 analytically ! - ! A8 A(18,1,19) 77.721 calculate D2E/DX2 analytically ! - ! A9 A(18,1,34) 96.6293 calculate D2E/DX2 analytically ! - ! A10 A(18,1,35) 94.2999 calculate D2E/DX2 analytically ! - ! A11 A(19,1,34) 93.4812 calculate D2E/DX2 analytically ! - ! A12 A(34,1,35) 77.4839 calculate D2E/DX2 analytically ! - ! A13 A(1,2,4) 114.355 calculate D2E/DX2 analytically ! - ! A14 A(1,2,6) 125.2961 calculate D2E/DX2 analytically ! - ! A15 A(4,2,6) 113.0913 calculate D2E/DX2 analytically ! - ! A16 A(1,3,5) 113.5063 calculate D2E/DX2 analytically ! - ! A17 A(1,3,7) 127.2848 calculate D2E/DX2 analytically ! - ! A18 A(5,3,7) 113.8243 calculate D2E/DX2 analytically ! - ! A19 A(2,4,5) 107.7323 calculate D2E/DX2 analytically ! - ! A20 A(2,4,8) 108.7623 calculate D2E/DX2 analytically ! - ! A21 A(2,4,9) 110.0542 calculate D2E/DX2 analytically ! - ! A22 A(5,4,8) 111.6347 calculate D2E/DX2 analytically ! - ! A23 A(5,4,9) 109.8152 calculate D2E/DX2 analytically ! - ! A24 A(8,4,9) 108.8266 calculate D2E/DX2 analytically ! - ! A25 A(3,5,4) 107.7221 calculate D2E/DX2 analytically ! - ! A26 A(3,5,10) 110.0327 calculate D2E/DX2 analytically ! - ! A27 A(3,5,11) 109.0559 calculate D2E/DX2 analytically ! - ! A28 A(4,5,10) 109.8577 calculate D2E/DX2 analytically ! - ! A29 A(4,5,11) 111.3981 calculate D2E/DX2 analytically ! - ! A30 A(10,5,11) 108.7628 calculate D2E/DX2 analytically ! - ! A31 A(2,6,12) 109.6296 calculate D2E/DX2 analytically ! - ! A32 A(2,6,13) 107.2572 calculate D2E/DX2 analytically ! - ! A33 A(2,6,14) 109.6695 calculate D2E/DX2 analytically ! - ! A34 A(12,6,13) 110.3753 calculate D2E/DX2 analytically ! - ! A35 A(12,6,14) 110.1657 calculate D2E/DX2 analytically ! - ! A36 A(13,6,14) 109.6941 calculate D2E/DX2 analytically ! - ! A37 A(3,7,15) 107.5793 calculate D2E/DX2 analytically ! - ! A38 A(3,7,16) 109.5061 calculate D2E/DX2 analytically ! - ! A39 A(3,7,17) 109.9415 calculate D2E/DX2 analytically ! - ! A40 A(15,7,16) 110.0096 calculate D2E/DX2 analytically ! - ! A41 A(15,7,17) 110.167 calculate D2E/DX2 analytically ! - ! A42 A(16,7,17) 109.6097 calculate D2E/DX2 analytically ! - ! A43 A(1,18,20) 113.6153 calculate D2E/DX2 analytically ! - ! A44 A(1,18,22) 127.688 calculate D2E/DX2 analytically ! - ! A45 A(20,18,22) 113.2842 calculate D2E/DX2 analytically ! - ! A46 A(1,19,21) 113.2691 calculate D2E/DX2 analytically ! - ! A47 A(1,19,23) 126.944 calculate D2E/DX2 analytically ! - ! A48 A(21,19,23) 113.4404 calculate D2E/DX2 analytically ! - ! A49 A(18,20,21) 107.8003 calculate D2E/DX2 analytically ! - ! A50 A(18,20,24) 109.1007 calculate D2E/DX2 analytically ! - ! A51 A(18,20,25) 110.0589 calculate D2E/DX2 analytically ! - ! A52 A(21,20,24) 111.1855 calculate D2E/DX2 analytically ! - ! A53 A(21,20,25) 109.7404 calculate D2E/DX2 analytically ! - ! A54 A(24,20,25) 108.9431 calculate D2E/DX2 analytically ! - ! A55 A(19,21,20) 107.5799 calculate D2E/DX2 analytically ! - ! A56 A(19,21,26) 109.9611 calculate D2E/DX2 analytically ! - ! A57 A(19,21,27) 109.0895 calculate D2E/DX2 analytically ! - ! A58 A(20,21,26) 110.0119 calculate D2E/DX2 analytically ! - ! A59 A(20,21,27) 111.4139 calculate D2E/DX2 analytically ! - ! A60 A(26,21,27) 108.7699 calculate D2E/DX2 analytically ! - ! A61 A(18,22,28) 109.579 calculate D2E/DX2 analytically ! - ! A62 A(18,22,29) 110.2343 calculate D2E/DX2 analytically ! - ! A63 A(18,22,30) 107.3577 calculate D2E/DX2 analytically ! - ! A64 A(28,22,29) 109.7552 calculate D2E/DX2 analytically ! - ! A65 A(28,22,30) 109.8445 calculate D2E/DX2 analytically ! - ! A66 A(29,22,30) 110.0362 calculate D2E/DX2 analytically ! - ! A67 A(19,23,31) 110.4109 calculate D2E/DX2 analytically ! - ! A68 A(19,23,32) 107.3194 calculate D2E/DX2 analytically ! - ! A69 A(19,23,33) 109.4403 calculate D2E/DX2 analytically ! - ! A70 A(31,23,32) 109.9045 calculate D2E/DX2 analytically ! - ! A71 A(31,23,33) 109.6177 calculate D2E/DX2 analytically ! - ! A72 A(32,23,33) 110.119 calculate D2E/DX2 analytically ! - ! A73 A(1,34,36) 113.1525 calculate D2E/DX2 analytically ! - ! A74 A(1,34,38) 127.0831 calculate D2E/DX2 analytically ! - ! A75 A(36,34,38) 113.3433 calculate D2E/DX2 analytically ! - ! A76 A(1,35,37) 114.8065 calculate D2E/DX2 analytically ! - ! A77 A(1,35,39) 126.3597 calculate D2E/DX2 analytically ! - ! A78 A(37,35,39) 111.9452 calculate D2E/DX2 analytically ! - ! A79 A(34,36,37) 108.0441 calculate D2E/DX2 analytically ! - ! A80 A(34,36,40) 108.9434 calculate D2E/DX2 analytically ! - ! A81 A(34,36,41) 109.9102 calculate D2E/DX2 analytically ! - ! A82 A(37,36,40) 111.201 calculate D2E/DX2 analytically ! - ! A83 A(37,36,41) 109.7766 calculate D2E/DX2 analytically ! - ! A84 A(40,36,41) 108.9503 calculate D2E/DX2 analytically ! - ! A85 A(35,37,36) 107.5499 calculate D2E/DX2 analytically ! - ! A86 A(35,37,42) 109.856 calculate D2E/DX2 analytically ! - ! A87 A(35,37,43) 108.7627 calculate D2E/DX2 analytically ! - ! A88 A(36,37,42) 109.6681 calculate D2E/DX2 analytically ! - ! A89 A(36,37,43) 112.3719 calculate D2E/DX2 analytically ! - ! A90 A(42,37,43) 108.609 calculate D2E/DX2 analytically ! - ! A91 A(34,38,44) 109.558 calculate D2E/DX2 analytically ! - ! A92 A(34,38,45) 110.0069 calculate D2E/DX2 analytically ! - ! A93 A(34,38,46) 107.6156 calculate D2E/DX2 analytically ! - ! A94 A(44,38,45) 109.6259 calculate D2E/DX2 analytically ! - ! A95 A(44,38,46) 110.0038 calculate D2E/DX2 analytically ! - ! A96 A(45,38,46) 110.0042 calculate D2E/DX2 analytically ! - ! A97 A(35,39,47) 109.7505 calculate D2E/DX2 analytically ! - ! A98 A(35,39,48) 109.156 calculate D2E/DX2 analytically ! - ! A99 A(35,39,49) 107.6269 calculate D2E/DX2 analytically ! - ! A100 A(47,39,48) 110.0212 calculate D2E/DX2 analytically ! - ! A101 A(47,39,49) 110.0786 calculate D2E/DX2 analytically ! - ! A102 A(48,39,49) 110.1669 calculate D2E/DX2 analytically ! - ! A103 L(2,1,18,3,-1) 170.2389 calculate D2E/DX2 analytically ! - ! A104 L(3,1,34,2,-1) 171.8859 calculate D2E/DX2 analytically ! - ! A105 L(19,1,35,2,-1) 189.5721 calculate D2E/DX2 analytically ! - ! A106 L(2,1,18,3,-2) 170.212 calculate D2E/DX2 analytically ! - ! A107 L(3,1,34,2,-2) 170.2191 calculate D2E/DX2 analytically ! - ! A108 L(19,1,35,2,-2) 188.3533 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,4) 11.4348 calculate D2E/DX2 analytically ! - ! D2 D(3,1,2,6) 159.4226 calculate D2E/DX2 analytically ! - ! D3 D(19,1,2,4) 107.428 calculate D2E/DX2 analytically ! - ! D4 D(19,1,2,6) -104.5842 calculate D2E/DX2 analytically ! - ! D5 D(34,1,2,4) -158.7844 calculate D2E/DX2 analytically ! - ! D6 D(34,1,2,6) -10.7965 calculate D2E/DX2 analytically ! - ! D7 D(35,1,2,4) -80.9254 calculate D2E/DX2 analytically ! - ! D8 D(35,1,2,6) 67.0624 calculate D2E/DX2 analytically ! - ! D9 D(2,1,3,5) 16.5891 calculate D2E/DX2 analytically ! - ! D10 D(2,1,3,7) 168.8143 calculate D2E/DX2 analytically ! - ! D11 D(18,1,3,5) -153.6229 calculate D2E/DX2 analytically ! - ! D12 D(18,1,3,7) -1.3977 calculate D2E/DX2 analytically ! - ! D13 D(19,1,3,5) -75.6584 calculate D2E/DX2 analytically ! - ! D14 D(19,1,3,7) 76.5668 calculate D2E/DX2 analytically ! - ! D15 D(35,1,3,5) 111.8816 calculate D2E/DX2 analytically ! - ! D16 D(35,1,3,7) -95.8932 calculate D2E/DX2 analytically ! - ! D17 D(3,1,18,20) 107.444 calculate D2E/DX2 analytically ! - ! D18 D(3,1,18,22) -100.5574 calculate D2E/DX2 analytically ! - ! D19 D(19,1,18,20) 11.2774 calculate D2E/DX2 analytically ! - ! D20 D(19,1,18,22) 163.276 calculate D2E/DX2 analytically ! - ! D21 D(34,1,18,20) -80.8582 calculate D2E/DX2 analytically ! - ! D22 D(34,1,18,22) 71.1404 calculate D2E/DX2 analytically ! - ! D23 D(35,1,18,20) -158.7329 calculate D2E/DX2 analytically ! - ! D24 D(35,1,18,22) -6.7343 calculate D2E/DX2 analytically ! - ! D25 D(2,1,19,21) -152.1125 calculate D2E/DX2 analytically ! - ! D26 D(2,1,19,23) -2.2085 calculate D2E/DX2 analytically ! - ! D27 D(3,1,19,21) -74.4374 calculate D2E/DX2 analytically ! - ! D28 D(3,1,19,23) 75.4666 calculate D2E/DX2 analytically ! - ! D29 D(18,1,19,21) 17.0827 calculate D2E/DX2 analytically ! - ! D30 D(18,1,19,23) 166.9867 calculate D2E/DX2 analytically ! - ! D31 D(34,1,19,21) 113.1171 calculate D2E/DX2 analytically ! - ! D32 D(34,1,19,23) -96.9789 calculate D2E/DX2 analytically ! - ! D33 D(2,1,34,36) 112.6256 calculate D2E/DX2 analytically ! - ! D34 D(2,1,34,38) -97.6737 calculate D2E/DX2 analytically ! - ! D35 D(18,1,34,36) -75.4219 calculate D2E/DX2 analytically ! - ! D36 D(18,1,34,38) 74.2788 calculate D2E/DX2 analytically ! - ! D37 D(19,1,34,36) -153.4502 calculate D2E/DX2 analytically ! - ! D38 D(19,1,34,38) -3.7495 calculate D2E/DX2 analytically ! - ! D39 D(35,1,34,36) 17.5312 calculate D2E/DX2 analytically ! - ! D40 D(35,1,34,38) 167.2319 calculate D2E/DX2 analytically ! - ! D41 D(2,1,35,37) -83.2106 calculate D2E/DX2 analytically ! - ! D42 D(2,1,35,39) 65.1652 calculate D2E/DX2 analytically ! - ! D43 D(3,1,35,37) -160.854 calculate D2E/DX2 analytically ! - ! D44 D(3,1,35,39) -12.4781 calculate D2E/DX2 analytically ! - ! D45 D(18,1,35,37) 105.9773 calculate D2E/DX2 analytically ! - ! D46 D(18,1,35,39) -105.6468 calculate D2E/DX2 analytically ! - ! D47 D(34,1,35,37) 10.1289 calculate D2E/DX2 analytically ! - ! D48 D(34,1,35,39) 158.5047 calculate D2E/DX2 analytically ! - ! D49 D(1,2,4,5) -35.2169 calculate D2E/DX2 analytically ! - ! D50 D(1,2,4,8) 85.9426 calculate D2E/DX2 analytically ! - ! D51 D(1,2,4,9) -154.9258 calculate D2E/DX2 analytically ! - ! D52 D(6,2,4,5) 172.8394 calculate D2E/DX2 analytically ! - ! D53 D(6,2,4,8) -66.0011 calculate D2E/DX2 analytically ! - ! D54 D(6,2,4,9) 53.1304 calculate D2E/DX2 analytically ! - ! D55 D(1,2,6,12) -88.3754 calculate D2E/DX2 analytically ! - ! D56 D(1,2,6,13) 31.4839 calculate D2E/DX2 analytically ! - ! D57 D(1,2,6,14) 150.5484 calculate D2E/DX2 analytically ! - ! D58 D(4,2,6,12) 59.9572 calculate D2E/DX2 analytically ! - ! D59 D(4,2,6,13) 179.8166 calculate D2E/DX2 analytically ! - ! D60 D(4,2,6,14) -61.119 calculate D2E/DX2 analytically ! - ! D61 D(1,3,5,4) -39.6828 calculate D2E/DX2 analytically ! - ! D62 D(1,3,5,10) -159.4246 calculate D2E/DX2 analytically ! - ! D63 D(1,3,5,11) 81.3556 calculate D2E/DX2 analytically ! - ! D64 D(7,3,5,4) 164.2271 calculate D2E/DX2 analytically ! - ! D65 D(7,3,5,10) 44.4853 calculate D2E/DX2 analytically ! - ! D66 D(7,3,5,11) -74.7345 calculate D2E/DX2 analytically ! - ! D67 D(1,3,7,15) 27.691 calculate D2E/DX2 analytically ! - ! D68 D(1,3,7,16) 147.2307 calculate D2E/DX2 analytically ! - ! D69 D(1,3,7,17) -92.2866 calculate D2E/DX2 analytically ! - ! D70 D(5,3,7,15) 179.8427 calculate D2E/DX2 analytically ! - ! D71 D(5,3,7,16) -60.6176 calculate D2E/DX2 analytically ! - ! D72 D(5,3,7,17) 59.8651 calculate D2E/DX2 analytically ! - ! D73 D(2,4,5,3) 47.6859 calculate D2E/DX2 analytically ! - ! D74 D(2,4,5,10) 167.5386 calculate D2E/DX2 analytically ! - ! D75 D(2,4,5,11) -71.8755 calculate D2E/DX2 analytically ! - ! D76 D(8,4,5,3) -71.6616 calculate D2E/DX2 analytically ! - ! D77 D(8,4,5,10) 48.1912 calculate D2E/DX2 analytically ! - ! D78 D(8,4,5,11) 168.777 calculate D2E/DX2 analytically ! - ! D79 D(9,4,5,3) 167.5463 calculate D2E/DX2 analytically ! - ! D80 D(9,4,5,10) -72.6009 calculate D2E/DX2 analytically ! - ! D81 D(9,4,5,11) 47.9849 calculate D2E/DX2 analytically ! - ! D82 D(1,18,20,21) -35.463 calculate D2E/DX2 analytically ! - ! D83 D(1,18,20,24) 85.3914 calculate D2E/DX2 analytically ! - ! D84 D(1,18,20,25) -155.1251 calculate D2E/DX2 analytically ! - ! D85 D(22,18,20,21) 168.3953 calculate D2E/DX2 analytically ! - ! D86 D(22,18,20,24) -70.7503 calculate D2E/DX2 analytically ! - ! D87 D(22,18,20,25) 48.7332 calculate D2E/DX2 analytically ! - ! D88 D(1,18,22,28) 143.5102 calculate D2E/DX2 analytically ! - ! D89 D(1,18,22,29) -95.5964 calculate D2E/DX2 analytically ! - ! D90 D(1,18,22,30) 24.2573 calculate D2E/DX2 analytically ! - ! D91 D(20,18,22,28) -64.415 calculate D2E/DX2 analytically ! - ! D92 D(20,18,22,29) 56.4785 calculate D2E/DX2 analytically ! - ! D93 D(20,18,22,30) 176.3322 calculate D2E/DX2 analytically ! - ! D94 D(1,19,21,20) -40.5026 calculate D2E/DX2 analytically ! - ! D95 D(1,19,21,26) -160.3043 calculate D2E/DX2 analytically ! - ! D96 D(1,19,21,27) 80.4898 calculate D2E/DX2 analytically ! - ! D97 D(23,19,21,20) 165.3986 calculate D2E/DX2 analytically ! - ! D98 D(23,19,21,26) 45.5969 calculate D2E/DX2 analytically ! - ! D99 D(23,19,21,27) -73.6091 calculate D2E/DX2 analytically ! - ! D100 D(1,19,23,31) -89.5314 calculate D2E/DX2 analytically ! - ! D101 D(1,19,23,32) 30.2408 calculate D2E/DX2 analytically ! - ! D102 D(1,19,23,33) 149.723 calculate D2E/DX2 analytically ! - ! D103 D(21,19,23,31) 60.3297 calculate D2E/DX2 analytically ! - ! D104 D(21,19,23,32) -179.8982 calculate D2E/DX2 analytically ! - ! D105 D(21,19,23,33) -60.416 calculate D2E/DX2 analytically ! - ! D106 D(18,20,21,19) 48.5864 calculate D2E/DX2 analytically ! - ! D107 D(18,20,21,26) 168.3559 calculate D2E/DX2 analytically ! - ! D108 D(18,20,21,27) -70.9357 calculate D2E/DX2 analytically ! - ! D109 D(24,20,21,19) -70.9539 calculate D2E/DX2 analytically ! - ! D110 D(24,20,21,26) 48.8156 calculate D2E/DX2 analytically ! - ! D111 D(24,20,21,27) 169.524 calculate D2E/DX2 analytically ! - ! D112 D(25,20,21,19) 168.4501 calculate D2E/DX2 analytically ! - ! D113 D(25,20,21,26) -71.7805 calculate D2E/DX2 analytically ! - ! D114 D(25,20,21,27) 48.928 calculate D2E/DX2 analytically ! - ! D115 D(1,34,36,37) -40.2878 calculate D2E/DX2 analytically ! - ! D116 D(1,34,36,40) 80.6387 calculate D2E/DX2 analytically ! - ! D117 D(1,34,36,41) -160.0546 calculate D2E/DX2 analytically ! - ! D118 D(38,34,36,37) 165.7118 calculate D2E/DX2 analytically ! - ! D119 D(38,34,36,40) -73.3616 calculate D2E/DX2 analytically ! - ! D120 D(38,34,36,41) 45.9451 calculate D2E/DX2 analytically ! - ! D121 D(1,34,38,44) 147.1586 calculate D2E/DX2 analytically ! - ! D122 D(1,34,38,45) -92.265 calculate D2E/DX2 analytically ! - ! D123 D(1,34,38,46) 27.5751 calculate D2E/DX2 analytically ! - ! D124 D(36,34,38,44) -63.1886 calculate D2E/DX2 analytically ! - ! D125 D(36,34,38,45) 57.3878 calculate D2E/DX2 analytically ! - ! D126 D(36,34,38,46) 177.2279 calculate D2E/DX2 analytically ! - ! D127 D(1,35,37,36) -33.7328 calculate D2E/DX2 analytically ! - ! D128 D(1,35,37,42) -153.0421 calculate D2E/DX2 analytically ! - ! D129 D(1,35,37,43) 88.2074 calculate D2E/DX2 analytically ! - ! D130 D(39,35,37,36) 173.348 calculate D2E/DX2 analytically ! - ! D131 D(39,35,37,42) 54.0387 calculate D2E/DX2 analytically ! - ! D132 D(39,35,37,43) -64.7118 calculate D2E/DX2 analytically ! - ! D133 D(1,35,39,47) 148.2427 calculate D2E/DX2 analytically ! - ! D134 D(1,35,39,48) -91.1059 calculate D2E/DX2 analytically ! - ! D135 D(1,35,39,49) 28.453 calculate D2E/DX2 analytically ! - ! D136 D(37,35,39,47) -62.6308 calculate D2E/DX2 analytically ! - ! D137 D(37,35,39,48) 58.0206 calculate D2E/DX2 analytically ! - ! D138 D(37,35,39,49) 177.5795 calculate D2E/DX2 analytically ! - ! D139 D(34,36,37,35) 47.0888 calculate D2E/DX2 analytically ! - ! D140 D(34,36,37,42) 166.5181 calculate D2E/DX2 analytically ! - ! D141 D(34,36,37,43) -72.5796 calculate D2E/DX2 analytically ! - ! D142 D(40,36,37,35) -72.4213 calculate D2E/DX2 analytically ! - ! D143 D(40,36,37,42) 47.008 calculate D2E/DX2 analytically ! - ! D144 D(40,36,37,43) 167.9104 calculate D2E/DX2 analytically ! - ! D145 D(41,36,37,35) 166.9397 calculate D2E/DX2 analytically ! - ! D146 D(41,36,37,42) -73.631 calculate D2E/DX2 analytically ! - ! D147 D(41,36,37,43) 47.2713 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 294 maximum allowed number of steps= 294. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 16:42:14 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.368301 42.090174 23.451563 - 2 8 0 37.113609 43.752418 23.183780 - 3 8 0 39.550273 43.673452 24.146353 - 4 6 0 37.765911 45.015063 23.341397 - 5 6 0 38.805391 44.863050 24.422604 - 6 6 0 35.992516 43.807108 22.298046 - 7 6 0 40.784971 43.583346 24.867190 - 8 1 0 38.216621 45.300288 22.385449 - 9 1 0 37.039792 45.778324 23.630471 - 10 1 0 39.470169 45.729101 24.422335 - 11 1 0 38.343756 44.774104 25.410442 - 12 1 0 36.321129 44.133462 21.311001 - 13 1 0 35.573752 42.804997 22.245480 - 14 1 0 35.245736 44.497386 22.693097 - 15 1 0 41.262553 42.647202 24.585240 - 16 1 0 41.425572 44.424814 24.599097 - 17 1 0 40.590859 43.598283 25.941736 - 18 8 0 39.706946 40.635608 24.169899 - 19 8 0 37.530662 41.588021 25.294479 - 20 6 0 39.226048 39.931804 25.320610 - 21 6 0 38.440188 40.905433 26.161124 - 22 6 0 40.684846 39.900160 23.423742 - 23 6 0 36.501019 42.295867 25.993108 - 24 1 0 38.599238 39.095893 24.993268 - 25 1 0 40.065808 39.540211 25.898067 - 26 1 0 37.886365 40.369015 26.935171 - 27 1 0 39.096657 41.639760 26.641926 - 28 1 0 41.576655 39.753975 24.034551 - 29 1 0 40.280161 38.930705 23.123015 - 30 1 0 40.932440 40.489634 22.544083 - 31 1 0 36.936889 43.052974 26.649103 - 32 1 0 35.870862 42.772217 25.245288 - 33 1 0 35.914248 41.592248 26.585136 - 34 8 0 37.133440 40.778178 22.389068 - 35 8 0 39.203543 42.136652 21.528868 - 36 6 0 37.716669 40.325789 21.160407 - 37 6 0 38.419072 41.496064 20.517817 - 38 6 0 36.173429 39.862584 22.933301 - 39 6 0 40.029934 43.169922 20.988926 - 40 1 0 38.417871 39.513982 21.377668 - 41 1 0 36.936398 39.951674 20.493831 - 42 1 0 39.068371 41.139418 19.714717 - 43 1 0 37.715707 42.227470 20.100652 - 44 1 0 35.333055 39.761295 22.243564 - 45 1 0 36.637196 38.885463 23.093076 - 46 1 0 35.829526 40.271069 23.881750 - 47 1 0 40.742505 42.741003 20.283157 - 48 1 0 39.399248 43.906355 20.483244 - 49 1 0 40.558690 43.634886 21.816904 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.099765 0.000000 - 3 O 2.094412 2.621090 0.000000 - 4 C 2.988308 1.429900 2.373146 0.000000 - 5 C 2.970321 2.372828 1.430492 1.507526 0.000000 - 6 C 3.150051 1.429813 4.011451 2.385931 3.679813 - 7 C 3.173934 4.042444 1.432552 3.673225 2.398757 - 8 H 3.385918 2.061521 2.743357 1.094682 2.165139 - 9 H 3.924206 2.075880 3.316494 1.092419 2.140687 - 10 H 3.924067 3.315821 2.075639 2.140741 1.091776 - 11 H 3.322844 2.741373 2.065197 2.161692 1.094003 - 12 H 3.598325 2.068942 4.321828 2.643317 4.047954 - 13 H 3.126518 2.036952 4.492243 3.300150 4.406693 - 14 H 4.015016 2.069951 4.617343 2.653218 3.974424 - 15 H 3.157879 4.516562 2.043946 4.402319 3.312715 - 16 H 4.014260 4.587839 2.070330 3.914501 2.662433 - 17 H 3.662665 4.440872 2.076504 4.092598 2.663699 - 18 O 2.103269 4.172809 3.041973 4.861446 4.329888 - 19 O 2.085698 3.051819 3.121866 3.951517 3.620900 - 20 C 2.981212 4.860610 3.934963 5.647017 5.029966 - 21 C 2.958124 4.327784 3.599100 5.029371 4.338036 - 22 C 3.187996 5.258442 4.005890 5.889753 5.400033 - 23 C 3.160459 3.223218 3.821805 4.003192 3.790388 - 24 H 3.375782 5.211964 4.751398 6.201587 5.798988 - 25 H 3.920360 5.815971 4.518624 6.465299 5.665532 - 26 H 3.915377 5.110529 4.633077 5.874988 5.230101 - 27 H 3.303300 4.511605 3.251085 4.904798 3.924261 - 28 H 4.011388 6.052284 4.413731 6.533091 5.825216 - 29 H 3.707478 5.768853 4.906486 6.586999 6.249528 - 30 H 3.155956 5.063442 3.822872 5.580513 5.213439 - 31 H 3.633206 3.539621 3.671311 3.934208 3.424175 - 32 H 3.149577 2.599044 3.944356 3.499481 3.695924 - 33 H 4.011183 4.204049 4.847654 5.066178 4.871694 - 34 O 2.091677 3.078646 4.160738 4.388410 4.859719 - 35 O 2.096794 3.117252 3.055029 3.692871 3.995683 - 36 C 2.964300 4.024861 4.846114 5.171889 5.693328 - 37 C 2.993728 3.728636 4.380286 4.558791 5.170416 - 38 C 3.169892 4.009674 5.234242 5.408381 5.843792 - 39 C 3.160927 3.696165 3.233104 3.750262 4.019494 - 40 H 3.307607 4.788265 5.123392 5.877344 6.167198 - 41 H 3.920677 4.659709 5.833086 5.868103 6.561250 - 42 H 3.918935 4.762695 5.127666 5.465330 6.008227 - 43 H 3.416626 3.491943 4.671637 4.275000 5.178123 - 44 H 4.011939 4.470284 6.058920 5.892886 6.544711 - 45 H 3.659974 4.891058 5.702653 6.237600 6.496173 - 46 H 3.152710 3.775688 5.048780 5.152383 5.498598 - 47 H 4.012383 4.754520 4.149116 4.835731 5.038900 - 48 H 3.629364 3.541290 3.673611 3.473624 4.097132 - 49 H 3.139435 3.708200 2.538646 3.468225 3.372257 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.442260 0.000000 - 8 H 2.680274 3.962745 0.000000 - 9 H 2.599584 4.513731 1.778630 0.000000 - 10 H 4.505633 2.555556 2.429849 2.556600 0.000000 - 11 H 4.018758 2.769938 3.073047 2.424268 1.776846 - 12 H 1.090299 5.733672 2.471601 2.932915 4.705626 - 13 H 1.087361 5.885235 3.637420 3.592791 5.335836 - 14 H 1.090976 6.020405 3.092807 2.395435 4.727919 - 15 H 5.860881 1.088093 4.599527 5.342960 3.568933 - 16 H 5.932495 1.091014 3.995505 4.690980 2.357119 - 17 H 5.870677 1.092040 4.602283 4.764935 2.846913 - 18 O 5.230606 3.215200 5.211964 5.818266 5.105238 - 19 O 4.033466 3.841149 4.765912 4.535252 4.655198 - 20 C 5.882993 3.996197 6.201188 6.466690 5.871554 - 21 C 5.416104 3.787280 5.798315 5.666602 5.229916 - 22 C 6.208816 3.957199 6.027567 6.919680 6.037316 - 23 C 4.024414 4.612758 4.998504 4.242621 4.803153 - 24 H 6.021193 4.993051 6.741041 6.995997 6.714457 - 25 H 6.910736 4.234010 6.995460 7.294712 6.390221 - 26 H 6.075366 4.796914 6.717626 6.395182 6.128075 - 27 H 5.762151 3.126918 5.682563 5.516092 4.667848 - 28 H 7.115191 3.998016 6.691110 7.552429 6.347424 - 29 H 6.545516 4.994402 6.736007 7.592588 6.968680 - 30 H 5.955587 3.871644 5.526593 6.656064 5.754831 - 31 H 4.515779 4.273669 4.986670 4.068201 4.305538 - 32 H 3.126025 4.994933 4.480224 3.607036 4.730267 - 33 H 4.826062 5.535319 6.057050 5.245963 5.868205 - 34 O 3.237964 5.229124 4.650029 5.152796 5.840044 - 35 O 3.700372 3.967144 3.422914 4.728671 4.620490 - 36 C 4.048025 5.810886 5.147458 6.024078 6.550627 - 37 C 3.794511 5.373199 4.242777 5.470720 5.853945 - 38 C 3.999443 6.233002 5.834672 6.019353 6.892151 - 39 C 4.291916 3.972648 3.126794 4.766809 4.318684 - 40 H 5.016012 5.860004 5.876858 6.798250 7.000359 - 41 H 4.360100 6.864898 5.815914 6.618085 7.431810 - 42 H 4.821933 5.955458 5.017083 6.400602 6.586979 - 43 H 3.208299 5.829122 3.861790 5.052232 5.832367 - 44 H 4.099568 7.156457 6.246241 6.406333 7.581389 - 45 H 5.026955 6.513188 6.644193 6.925490 7.525161 - 46 H 3.877919 6.041416 5.764563 5.644266 6.583056 - 47 H 5.268658 4.660977 4.165292 5.842937 5.261213 - 48 H 3.861241 4.609072 2.638189 4.356184 4.340953 - 49 H 4.594682 3.059102 2.929521 4.501777 3.515521 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.615935 0.000000 - 13 H 4.644060 1.787916 0.000000 - 14 H 4.130165 1.788603 1.781049 0.000000 - 15 H 3.704598 6.111242 6.153197 6.573087 0.000000 - 16 H 3.205912 6.078799 6.512075 6.467494 1.785125 - 17 H 2.591197 6.321449 6.281956 6.319207 1.787683 - 18 O 4.530384 5.645532 5.049052 6.082489 2.576612 - 19 O 3.290242 4.879584 3.821900 4.522442 3.943589 - 20 C 4.922842 6.493801 5.572336 6.602367 3.472968 - 21 C 3.942009 6.199538 5.211244 5.927382 3.671909 - 22 C 5.760470 6.436346 5.995804 7.159067 3.037937 - 23 C 3.142744 5.033015 3.894066 4.160829 4.977724 - 24 H 5.699244 6.642738 5.519181 6.761131 4.457749 - 25 H 5.531444 7.494114 6.646712 7.620926 3.578981 - 26 H 4.683889 6.946388 5.768482 6.481633 4.702229 - 27 H 3.450728 6.506986 5.753032 6.211994 3.152142 - 28 H 6.127512 7.363300 6.967378 8.023714 2.961871 - 29 H 6.567138 6.784247 6.158774 7.517859 4.112851 - 30 H 5.768360 6.005178 5.845135 6.958655 2.988377 - 31 H 2.544768 5.481054 4.616441 4.538316 4.809943 - 32 H 3.185912 4.187403 3.014664 3.143353 5.433381 - 33 H 4.172124 5.868545 4.518773 4.902520 5.806624 - 34 O 5.153736 3.616629 2.561492 4.181910 5.036467 - 35 O 4.770954 3.513264 3.759734 4.753181 3.720429 - 36 C 6.184136 4.058150 3.451949 5.084965 5.449012 - 37 C 5.889737 3.462134 3.576866 4.879533 5.094549 - 38 C 5.913508 4.571003 3.080666 4.732832 6.031764 - 39 C 4.996639 3.845436 4.644314 5.249277 3.837455 - 40 H 6.628548 5.073497 4.435413 6.052033 5.310160 - 41 H 7.029193 4.305075 3.614766 5.325280 6.536139 - 42 H 6.795388 4.365749 4.625070 5.895696 5.550661 - 43 H 5.922302 2.653789 3.085741 4.239581 5.733046 - 44 H 6.649939 4.578407 3.053205 4.758178 6.997918 - 45 H 6.554283 5.551323 4.148744 5.795673 6.145825 - 46 H 5.379180 4.665673 3.027142 4.428935 5.971490 - 47 H 6.014694 4.748049 5.529088 6.253572 4.334417 - 48 H 5.113153 3.195556 4.353491 4.741775 4.678006 - 49 H 4.372330 4.296678 5.071686 5.453357 3.022355 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.783978 0.000000 - 18 O 4.182818 3.563447 0.000000 - 19 O 4.868395 3.718185 2.628304 0.000000 - 20 C 5.054268 3.961259 1.432040 2.370247 0.000000 - 21 C 4.872216 3.453253 2.375386 1.429768 1.507313 - 22 C 4.733141 4.474957 1.433151 4.037005 2.393157 - 23 C 5.543185 4.292519 4.044567 1.431535 3.669718 - 24 H 6.044910 5.013747 2.067771 2.728238 1.094893 - 25 H 5.234083 4.092131 2.077316 3.314334 1.091787 - 26 H 5.867941 4.327745 3.321493 2.074698 2.143061 - 27 H 4.165756 2.560999 2.737095 2.066550 2.163269 - 28 H 4.707258 4.403164 2.071571 4.617489 2.685316 - 29 H 5.803104 5.461502 2.081162 4.397309 2.634915 - 30 H 4.466755 4.617837 2.041181 4.510347 3.306365 - 31 H 5.121791 3.761546 4.434335 2.081744 4.092291 - 32 H 5.831247 4.842086 4.520741 2.039528 4.396691 - 33 H 6.507109 5.129213 4.597074 2.068480 3.914603 - 34 O 6.050172 5.703349 3.132829 3.042210 3.699905 - 35 O 4.427121 4.851228 3.079219 4.156844 4.386248 - 36 C 6.510189 6.467712 3.621358 4.326474 4.443055 - 37 C 5.854354 6.209258 3.966952 4.859447 5.115168 - 38 C 7.153588 6.520722 3.822628 3.224031 3.875889 - 39 C 4.068893 5.002845 4.079909 5.223654 5.467644 - 40 H 6.598495 6.498777 3.273578 4.519976 4.046544 - 41 H 7.550819 7.505499 4.653727 5.106565 5.342348 - 42 H 6.340930 6.865840 4.528824 5.805130 5.736657 - 43 H 6.231166 6.653111 4.801857 5.236313 5.899082 - 44 H 8.025940 7.486218 4.858612 4.180250 4.965147 - 45 H 7.475363 6.779158 3.694038 3.598371 3.571959 - 46 H 7.005991 6.163131 3.905164 2.573719 3.704292 - 47 H 4.682856 5.725159 4.540026 6.062891 5.963822 - 48 H 4.616821 5.595532 4.938005 5.658115 6.263159 - 49 H 3.019283 4.125120 3.906113 5.045011 5.269223 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.679990 0.000000 - 23 C 2.392052 5.463100 0.000000 - 24 H 2.159542 2.731303 3.955001 0.000000 - 25 H 2.139082 2.575860 4.506705 1.779581 0.000000 - 26 H 1.092526 4.514582 2.553316 2.428995 2.551955 - 27 H 1.096065 3.988140 2.754774 3.071931 2.429133 - 28 H 3.960504 1.090771 6.004935 3.196439 2.408536 - 29 H 4.063885 1.092726 5.817531 2.520047 2.849273 - 30 H 4.412164 1.087466 5.898792 3.658531 3.591889 - 31 H 2.666452 5.864330 1.092485 4.600400 4.763790 - 32 H 3.305310 5.894165 1.087769 4.585074 5.335687 - 33 H 2.651768 5.967929 1.090815 3.996874 4.681706 - 34 O 3.994019 3.801835 3.961369 3.429359 4.737554 - 35 O 4.853494 3.284312 5.220960 4.649029 5.155086 - 36 C 5.085925 3.756850 5.358546 4.120970 5.346121 - 37 C 5.674170 4.015600 5.856400 5.081628 5.956861 - 38 C 4.079776 4.538152 3.923086 3.273504 4.903507 - 39 C 5.865734 4.128993 6.185390 5.888918 6.105387 - 40 H 4.981775 3.078105 5.719746 3.644209 4.811485 - 41 H 5.940476 4.757930 5.993901 4.872610 6.258456 - 42 H 6.481167 4.231503 6.880906 5.679717 6.464222 - 43 H 6.245156 5.027433 6.016742 5.875806 6.808403 - 44 H 5.129386 5.482132 4.674107 4.321063 5.983579 - 45 H 4.091941 4.185979 4.478793 2.739456 4.477952 - 46 H 3.523283 4.890959 3.001423 3.207462 4.748239 - 47 H 6.574228 4.235208 7.126843 6.329737 6.498477 - 48 H 6.493354 5.133117 6.430552 6.642355 6.987691 - 49 H 5.550695 4.067680 5.974809 5.876325 5.802171 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779211 0.000000 - 28 H 4.733932 4.062632 0.000000 - 29 H 4.725625 4.595911 1.785936 0.000000 - 30 H 5.345538 4.635214 1.782611 1.786306 0.000000 - 31 H 2.861289 2.581051 6.264719 6.372116 6.275853 - 32 H 3.562771 3.693076 6.567476 6.221188 6.174647 - 33 H 2.346928 3.183270 6.476695 6.175054 6.536675 - 34 O 4.626161 4.762704 4.847553 3.722054 3.813094 - 35 O 5.838460 5.138257 4.193716 3.738784 2.594690 - 36 C 5.777418 5.803270 4.846356 3.517041 3.504652 - 37 C 6.537312 6.163155 5.037124 4.102655 3.381667 - 38 C 4.382418 5.045544 5.515378 4.215405 4.815897 - 39 C 6.913595 5.930330 4.830825 4.752674 3.227534 - 40 H 5.647957 5.717700 4.134554 2.618124 2.938618 - 41 H 6.524375 6.731673 5.840186 4.374441 4.523415 - 42 H 7.357011 6.945313 5.183812 4.238318 3.449969 - 43 H 7.084746 6.711236 6.041577 5.155556 4.397477 - 44 H 5.375862 6.085961 6.495401 5.092855 5.654547 - 45 H 4.303841 5.121468 5.102837 3.643369 4.617779 - 46 H 3.682874 4.490660 5.772367 4.709608 5.279854 - 47 H 7.617949 6.659992 4.867350 4.774613 3.196330 - 48 H 7.511921 6.569504 5.881764 5.701008 4.274543 - 49 H 6.633543 5.422076 4.584286 4.890074 3.249783 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784919 0.000000 - 33 H 1.784266 1.785890 0.000000 - 34 O 4.833345 3.705170 4.444786 0.000000 - 35 O 5.673991 5.032145 6.056541 2.621206 0.000000 - 36 C 6.178299 5.106688 5.854940 1.433325 2.371873 - 37 C 6.497192 5.520047 6.564736 2.381132 1.431074 - 38 C 4.956677 3.728645 4.049051 1.433919 4.040471 - 39 C 6.451218 5.964283 7.123587 4.008805 1.429023 - 40 H 6.519647 5.662317 6.140443 2.066612 2.741996 - 41 H 6.892419 5.627359 6.390639 2.076983 3.314420 - 42 H 7.502708 6.593733 7.573388 3.320633 2.074582 - 43 H 6.646068 5.492493 6.759977 2.770619 2.064390 - 44 H 5.728543 4.285468 4.747570 2.072826 4.597150 - 45 H 5.486647 4.508452 4.477033 2.079484 4.427540 - 46 H 4.077192 2.848980 3.010147 2.045837 4.516685 - 47 H 7.423295 6.953893 8.021636 4.616589 2.070130 - 48 H 6.693974 6.034305 7.398203 4.307150 2.064819 - 49 H 6.066812 5.871435 6.962704 4.496720 2.040611 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508587 0.000000 - 38 C 2.395684 3.680453 0.000000 - 39 C 3.670108 2.370363 5.439826 0.000000 - 40 H 1.094494 2.160554 2.753005 4.014445 0.000000 - 41 H 1.092295 2.141037 2.557552 4.491348 1.779748 - 42 H 2.139886 1.092591 4.513344 2.582859 2.414663 - 43 H 2.177033 1.097134 3.999401 2.651960 3.080068 - 44 H 2.678339 3.938417 1.091891 5.937468 3.213570 - 45 H 2.641024 4.077043 1.093331 5.856168 2.551169 - 46 H 3.312101 4.418417 1.088432 5.866448 3.680100 - 47 H 3.969699 2.646371 6.015398 1.090797 4.124990 - 48 H 4.013736 2.602200 5.723703 1.093532 4.588686 - 49 H 4.411144 3.292439 5.891275 1.086886 4.664535 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.561848 0.000000 - 43 H 2.437449 1.778343 0.000000 - 44 H 2.380865 4.716659 4.043652 0.000000 - 45 H 2.825315 4.733311 4.613762 1.785927 0.000000 - 46 H 3.578432 5.348674 4.656381 1.786059 1.787244 - 47 H 4.723472 2.385566 3.075472 6.479507 6.293997 - 48 H 4.658889 2.890684 2.408182 6.067469 6.296786 - 49 H 5.332689 3.587144 3.606784 6.518743 6.289972 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.571743 0.000000 - 48 H 6.124383 1.789531 0.000000 - 49 H 6.159858 1.784711 1.787918 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3648337 0.3642418 0.3184311 - Leave Link 202 at Wed May 18 16:42:14 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.3399646797 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Force inversion solution in PCM. - Using the following non-standard input for PCM: - Eps=4.33 - EpsInf=1.69 - --- end of non-standard input. - Force inversion solution in PCM. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). - Cavity 2nd derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2897 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.20D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 199 - GePol: Fraction of low-weight points (<1% of avg) = 6.87% - GePol: Cavity surface area = 368.571 Ang**2 - GePol: Cavity volume = 455.210 Ang**3 - Leave Link 301 at Wed May 18 16:42:14 2022, MaxMem= 6039797760 cpu: 3.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51016 LenP2D= 108334. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 16:42:19 2022, MaxMem= 6039797760 cpu: 131.8 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 16:42:28 2022, MaxMem= 6039797760 cpu: 182.9 elap: 6.8 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87756535404 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Wed May 18 16:42:33 2022, MaxMem= 6039797760 cpu: 119.2 elap: 4.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25177827. - Iteration 1 A*A^-1 deviation from unit magnitude is 1.75D-14 for 455. - Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-14 for 623 455. - Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 455. - Iteration 1 A^-1*A deviation from orthogonality is 5.96D-14 for 2570 2184. - E= -1126.27252479242 - DIIS: error= 4.16D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.27252479242 IErMin= 1 ErrMin= 4.16D-02 - ErrMax= 4.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D+00 BMatP= 1.47D+00 - IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.601 Goal= None Shift= 0.000 - GapD= 0.601 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=1.61D-03 MaxDP=1.03D-01 OVMax= 1.02D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.59D-03 CP: 9.59D-01 - E= -1126.36056712049 Delta-E= -0.088042328071 Rises=F Damp=F - DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.36056712049 IErMin= 2 ErrMin= 2.02D-02 - ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-01 BMatP= 1.47D+00 - IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 - Coeff-Com: 0.326D+00 0.674D+00 - Coeff-En: 0.417D+00 0.583D+00 - Coeff: 0.344D+00 0.656D+00 - Gap= 0.535 Goal= None Shift= 0.000 - RMSDP=6.10D-04 MaxDP=4.07D-02 DE=-8.80D-02 OVMax= 6.81D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.53D-04 CP: 9.60D-01 7.42D-01 - E= -1126.58717260139 Delta-E= -0.226605480899 Rises=F Damp=F - DIIS: error= 9.10D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.58717260139 IErMin= 3 ErrMin= 9.10D-03 - ErrMax= 9.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-02 BMatP= 4.68D-01 - IDIUse=3 WtCom= 9.09D-01 WtEn= 9.10D-02 - Coeff-Com: 0.386D-01 0.301D+00 0.661D+00 - Coeff-En: 0.000D+00 0.124D+00 0.876D+00 - Coeff: 0.351D-01 0.284D+00 0.680D+00 - Gap= 0.502 Goal= None Shift= 0.000 - RMSDP=2.77D-04 MaxDP=1.39D-02 DE=-2.27D-01 OVMax= 2.49D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.37D-04 CP: 9.55D-01 8.85D-01 8.37D-01 - E= -1126.63865088700 Delta-E= -0.051478285611 Rises=F Damp=F - DIIS: error= 1.44D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63865088700 IErMin= 4 ErrMin= 1.44D-03 - ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 8.00D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 - Coeff-Com: 0.135D-02 0.527D-01 0.219D+00 0.727D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.133D-02 0.519D-01 0.215D+00 0.731D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.32D-05 MaxDP=3.57D-03 DE=-5.15D-02 OVMax= 2.70D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.93D-05 CP: 9.54D-01 8.95D-01 8.91D-01 9.15D-01 - E= -1126.63986607401 Delta-E= -0.001215187010 Rises=F Damp=F - DIIS: error= 1.87D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63986607401 IErMin= 5 ErrMin= 1.87D-04 - ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.14D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 - Coeff-Com: -0.133D-02-0.138D-01-0.214D-01 0.537D-02 0.103D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.133D-02-0.138D-01-0.214D-01 0.536D-02 0.103D+01 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.15D-05 MaxDP=1.07D-03 DE=-1.22D-03 OVMax= 1.11D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.16D-06 CP: 9.54D-01 9.02D-01 9.15D-01 9.83D-01 1.29D+00 - E= -1126.63989417072 Delta-E= -0.000028096716 Rises=F Damp=F - DIIS: error= 5.83D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63989417072 IErMin= 6 ErrMin= 5.83D-05 - ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 2.25D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.612D-03-0.774D-02-0.186D-01-0.359D-01 0.358D+00 0.705D+00 - Coeff: -0.612D-03-0.774D-02-0.186D-01-0.359D-01 0.358D+00 0.705D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.44D-06 MaxDP=1.84D-04 DE=-2.81D-05 OVMax= 3.32D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.86D-06 CP: 9.54D-01 9.04D-01 9.18D-01 9.94D-01 1.37D+00 - CP: 1.03D+00 - E= -1126.63989761310 Delta-E= -0.000003442378 Rises=F Damp=F - DIIS: error= 9.71D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63989761310 IErMin= 7 ErrMin= 9.71D-06 - ErrMax= 9.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 3.43D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.191D-04 0.185D-03-0.610D-03-0.540D-02-0.442D-01 0.866D-01 - Coeff-Com: 0.963D+00 - Coeff: 0.191D-04 0.185D-03-0.610D-03-0.540D-02-0.442D-01 0.866D-01 - Coeff: 0.963D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.75D-06 MaxDP=7.87D-05 DE=-3.44D-06 OVMax= 1.24D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.99D-07 CP: 9.54D-01 9.04D-01 9.20D-01 9.97D-01 1.40D+00 - CP: 1.18D+00 1.30D+00 - E= -1126.63989778027 Delta-E= -0.000000167167 Rises=F Damp=F - DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63989778027 IErMin= 8 ErrMin= 2.26D-06 - ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.296D-04 0.318D-03 0.426D-03-0.415D-03-0.254D-01 0.835D-03 - Coeff-Com: 0.288D+00 0.737D+00 - Coeff: 0.296D-04 0.318D-03 0.426D-03-0.415D-03-0.254D-01 0.835D-03 - Coeff: 0.288D+00 0.737D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.26D-07 MaxDP=1.60D-05 DE=-1.67D-07 OVMax= 2.14D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.09D-07 CP: 9.54D-01 9.04D-01 9.20D-01 9.97D-01 1.40D+00 - CP: 1.21D+00 1.38D+00 1.14D+00 - E= -1126.63989778934 Delta-E= -0.000000009073 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63989778934 IErMin= 9 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 1.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.875D-05 0.998D-04 0.253D-03 0.624D-03-0.390D-02-0.119D-01 - Coeff-Com: -0.200D-01 0.299D+00 0.735D+00 - Coeff: 0.875D-05 0.998D-04 0.253D-03 0.624D-03-0.390D-02-0.119D-01 - Coeff: -0.200D-01 0.299D+00 0.735D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.47D-07 MaxDP=8.41D-06 DE=-9.07D-09 OVMax= 1.04D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 3.98D-08 CP: 9.54D-01 9.04D-01 9.20D-01 9.97D-01 1.40D+00 - CP: 1.22D+00 1.42D+00 1.25D+00 1.01D+00 - E= -1126.63989779128 Delta-E= -0.000000001936 Rises=F Damp=F - DIIS: error= 2.64D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63989779128 IErMin=10 ErrMin= 2.64D-07 - ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.144D-05-0.851D-05 0.252D-04 0.246D-03 0.187D-02-0.345D-02 - Coeff-Com: -0.389D-01-0.661D-02 0.192D+00 0.855D+00 - Coeff: -0.144D-05-0.851D-05 0.252D-04 0.246D-03 0.187D-02-0.345D-02 - Coeff: -0.389D-01-0.661D-02 0.192D+00 0.855D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=5.39D-08 MaxDP=2.78D-06 DE=-1.94D-09 OVMax= 4.00D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.43D-08 CP: 9.54D-01 9.04D-01 9.20D-01 9.97D-01 1.40D+00 - CP: 1.22D+00 1.44D+00 1.30D+00 1.13D+00 1.20D+00 - E= -1126.63989779147 Delta-E= -0.000000000190 Rises=F Damp=F - DIIS: error= 6.40D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -1126.63989779147 IErMin=11 ErrMin= 6.40D-08 - ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-12 BMatP= 1.27D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.692D-06-0.906D-05-0.156D-04-0.599D-05 0.628D-03 0.250D-03 - Coeff-Com: -0.534D-02-0.230D-01-0.228D-01 0.139D+00 0.911D+00 - Coeff: -0.692D-06-0.906D-05-0.156D-04-0.599D-05 0.628D-03 0.250D-03 - Coeff: -0.534D-02-0.230D-01-0.228D-01 0.139D+00 0.911D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.23D-08 MaxDP=6.12D-07 DE=-1.90D-10 OVMax= 9.94D-07 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 3.20D-09 CP: 9.54D-01 9.04D-01 9.20D-01 9.97D-01 1.40D+00 - CP: 1.22D+00 1.44D+00 1.31D+00 1.16D+00 1.33D+00 - CP: 1.18D+00 - E= -1126.63989779147 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 2.08D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -1126.63989779147 IErMin=12 ErrMin= 2.08D-08 - ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 6.07D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.572D-08-0.249D-06-0.407D-05-0.206D-04-0.900D-04 0.304D-03 - Coeff-Com: 0.278D-02-0.157D-02-0.180D-01-0.517D-01 0.129D+00 0.939D+00 - Coeff: 0.572D-08-0.249D-06-0.407D-05-0.206D-04-0.900D-04 0.304D-03 - Coeff: 0.278D-02-0.157D-02-0.180D-01-0.517D-01 0.129D+00 0.939D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.45D-09 MaxDP=9.33D-08 DE=-5.68D-12 OVMax= 2.80D-07 - - Error on total polarization charges = 0.02226 - SCF Done: E(RwB97X) = -1126.63989779 A.U. after 12 cycles - NFock= 12 Conv=0.25D-08 -V/T= 2.0043 - KE= 1.121846451860D+03 PE=-6.682424356745D+03 EE= 2.393598042414D+03 - Leave Link 502 at Wed May 18 16:51:50 2022, MaxMem= 6039797760 cpu: 15497.3 elap: 557.2 - (Enter /gpfs/software/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 770 - NBasis= 770 NAE= 80 NBE= 80 NFC= 0 NFV= 0 - NROrb= 770 NOA= 80 NOB= 80 NVA= 690 NVB= 690 - - **** Warning!!: The largest alpha MO coefficient is 0.14903272D+02 - - Leave Link 801 at Wed May 18 16:51:51 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 49. - Will process 50 centers per pass. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51016 LenP2D= 108334. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - Number of processors reduced to 10 by ecpmxn. - Leave Link 1101 at Wed May 18 16:51:55 2022, MaxMem= 6039797760 cpu: 110.0 elap: 4.4 - (Enter /gpfs/software/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Wed May 18 16:51:55 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 49. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 6039792381. - G2DrvN: will do 50 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.3300, EpsInf= 1.6900) - G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. - GePol: Maximum number of non-zero 1st derivatives = 199 - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Wed May 18 17:02:36 2022, MaxMem= 6039797760 cpu: 17907.1 elap: 640.8 - (Enter /gpfs/software/gaussian/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=1111111111111111111111111111111111111111111111111 - NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.3300, EpsInf= 1.6900) - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 15037 words used for storage of precomputed grid. - Two-electron integral symmetry not used. - MDV= 6039797760 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 364. - FoF2E skips out because all densities are zero. - CalDSu exits because no D1Ps are significant. - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. - There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 144 vectors produced by pass 0 Test12= 5.52D-14 1.00D-09 XBig12= 4.16D-02 1.81D-02. - AX will form 144 AO Fock derivatives at one time. - 144 vectors produced by pass 1 Test12= 5.52D-14 1.00D-09 XBig12= 5.84D-03 7.28D-03. - 144 vectors produced by pass 2 Test12= 5.52D-14 1.00D-09 XBig12= 8.72D-05 9.76D-04. - 144 vectors produced by pass 3 Test12= 5.52D-14 1.00D-09 XBig12= 8.88D-07 9.74D-05. - 144 vectors produced by pass 4 Test12= 5.52D-14 1.00D-09 XBig12= 7.57D-09 7.04D-06. - 144 vectors produced by pass 5 Test12= 5.52D-14 1.00D-09 XBig12= 4.73D-11 6.44D-07. - 136 vectors produced by pass 6 Test12= 5.52D-14 1.00D-09 XBig12= 2.97D-13 6.32D-08. - 25 vectors produced by pass 7 Test12= 5.52D-14 1.00D-09 XBig12= 1.91D-15 3.84D-09. - InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 - Solved reduced A of dimension 1025 with 150 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Wed May 18 18:23:10 2022, MaxMem= 6039797760 cpu: 135104.1 elap: 4834.0 - (Enter /gpfs/software/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -46.90206 -19.31589 -19.31457 -19.31392 -19.31330 - Alpha occ. eigenvalues -- -19.31326 -19.31243 -10.39078 -10.38965 -10.38923 - Alpha occ. eigenvalues -- -10.38871 -10.38782 -10.38703 -10.37356 -10.37348 - Alpha occ. eigenvalues -- -10.37205 -10.37181 -10.37169 -10.37125 -3.27388 - Alpha occ. eigenvalues -- -2.01429 -2.01414 -2.01407 -1.28494 -1.27877 - Alpha occ. eigenvalues -- -1.27735 -1.26001 -1.25828 -1.25686 -0.98954 - Alpha occ. eigenvalues -- -0.98921 -0.98784 -0.90392 -0.90149 -0.90080 - Alpha occ. eigenvalues -- -0.87731 -0.87345 -0.87235 -0.81856 -0.81508 - Alpha occ. eigenvalues -- -0.81346 -0.72260 -0.72000 -0.71923 -0.70535 - Alpha occ. eigenvalues -- -0.70499 -0.70459 -0.69970 -0.68259 -0.68241 - Alpha occ. eigenvalues -- -0.66897 -0.66025 -0.65977 -0.65456 -0.65265 - Alpha occ. eigenvalues -- -0.65194 -0.64494 -0.62203 -0.62159 -0.60256 - Alpha occ. eigenvalues -- -0.59972 -0.59843 -0.56730 -0.56650 -0.56583 - Alpha occ. eigenvalues -- -0.56003 -0.55386 -0.55264 -0.54751 -0.54510 - Alpha occ. eigenvalues -- -0.54299 -0.54135 -0.53864 -0.53749 -0.48694 - Alpha occ. eigenvalues -- -0.48491 -0.47432 -0.46776 -0.46445 -0.46388 - Alpha virt. eigenvalues -- 0.02851 0.04628 0.04916 0.05665 0.06069 - Alpha virt. eigenvalues -- 0.08037 0.08286 0.09118 0.09263 0.09593 - Alpha virt. eigenvalues -- 0.09805 0.10019 0.10260 0.11903 0.12007 - Alpha virt. eigenvalues -- 0.12088 0.13056 0.13167 0.13209 0.13766 - Alpha virt. eigenvalues -- 0.14126 0.14914 0.14947 0.15063 0.15367 - Alpha virt. eigenvalues -- 0.15578 0.16320 0.16566 0.16790 0.17226 - Alpha virt. eigenvalues -- 0.17516 0.18253 0.18312 0.18361 0.18756 - Alpha virt. eigenvalues -- 0.19037 0.19329 0.19399 0.20279 0.21131 - Alpha virt. eigenvalues -- 0.21879 0.22161 0.22455 0.23941 0.24561 - Alpha virt. eigenvalues -- 0.25017 0.25255 0.26058 0.26586 0.27135 - Alpha virt. eigenvalues -- 0.27416 0.28333 0.28713 0.28881 0.29122 - Alpha virt. eigenvalues -- 0.29552 0.29861 0.31406 0.31647 0.31933 - Alpha virt. eigenvalues -- 0.32269 0.32615 0.33125 0.33672 0.33912 - Alpha virt. eigenvalues -- 0.35302 0.35345 0.36030 0.36055 0.36397 - Alpha virt. eigenvalues -- 0.36499 0.37954 0.38242 0.39172 0.39575 - Alpha virt. eigenvalues -- 0.41158 0.42139 0.42245 0.42416 0.43013 - Alpha virt. eigenvalues -- 0.43218 0.43496 0.43892 0.44056 0.44116 - Alpha virt. eigenvalues -- 0.44440 0.44865 0.45237 0.45266 0.45783 - Alpha virt. eigenvalues -- 0.46365 0.46566 0.47092 0.47293 0.47654 - Alpha virt. eigenvalues -- 0.48450 0.48688 0.49478 0.49650 0.49804 - Alpha virt. eigenvalues -- 0.49941 0.50079 0.50309 0.50907 0.51127 - Alpha virt. eigenvalues -- 0.51592 0.51658 0.52491 0.52810 0.53261 - Alpha virt. eigenvalues -- 0.53997 0.54206 0.54662 0.55057 0.55563 - Alpha virt. eigenvalues -- 0.55958 0.56631 0.56984 0.57837 0.57915 - Alpha virt. eigenvalues -- 0.58350 0.59421 0.60158 0.60305 0.60861 - Alpha virt. eigenvalues -- 0.62428 0.62748 0.63226 0.65929 0.66760 - Alpha virt. eigenvalues -- 0.67028 0.67844 0.68200 0.68999 0.69632 - Alpha virt. eigenvalues -- 0.70759 0.71398 0.71903 0.72690 0.73033 - Alpha virt. eigenvalues -- 0.74405 0.74549 0.74860 0.75683 0.75807 - Alpha virt. eigenvalues -- 0.79720 0.80175 0.80339 0.80842 0.81189 - Alpha virt. eigenvalues -- 0.82613 0.82859 0.83878 0.84242 0.84951 - Alpha virt. eigenvalues -- 0.85173 0.85806 0.86314 0.87123 0.87714 - Alpha virt. eigenvalues -- 0.88869 0.89454 0.89656 0.89785 0.90374 - Alpha virt. eigenvalues -- 0.91780 0.92499 0.93657 0.94529 0.94679 - Alpha virt. eigenvalues -- 0.95820 0.96192 0.96487 0.97176 0.97908 - Alpha virt. eigenvalues -- 0.98826 0.99432 0.99878 1.02192 1.02336 - Alpha virt. eigenvalues -- 1.02727 1.04430 1.04914 1.05591 1.05771 - Alpha virt. eigenvalues -- 1.06198 1.06838 1.08003 1.08402 1.09138 - Alpha virt. eigenvalues -- 1.10184 1.10681 1.11771 1.12344 1.13130 - Alpha virt. eigenvalues -- 1.13513 1.13697 1.14602 1.14773 1.15975 - Alpha virt. eigenvalues -- 1.17289 1.17953 1.18152 1.19092 1.19808 - Alpha virt. eigenvalues -- 1.20418 1.21892 1.22367 1.24538 1.24950 - Alpha virt. eigenvalues -- 1.25590 1.26261 1.29231 1.29358 1.29981 - Alpha virt. eigenvalues -- 1.30162 1.30729 1.31402 1.32604 1.32804 - Alpha virt. eigenvalues -- 1.33218 1.33529 1.34013 1.35943 1.36600 - Alpha virt. eigenvalues -- 1.47345 1.50460 1.50623 1.51083 1.51283 - Alpha virt. eigenvalues -- 1.51550 1.54498 1.55741 1.56067 1.56441 - Alpha virt. eigenvalues -- 1.56916 1.57403 1.58489 1.58857 1.59035 - Alpha virt. eigenvalues -- 1.59537 1.59797 1.60161 1.60228 1.60339 - Alpha virt. eigenvalues -- 1.60893 1.61185 1.61554 1.61853 1.62070 - Alpha virt. eigenvalues -- 1.62608 1.62881 1.63159 1.63591 1.64218 - Alpha virt. eigenvalues -- 1.64702 1.65170 1.66113 1.66370 1.68064 - Alpha virt. eigenvalues -- 1.68381 1.68620 1.69522 1.70081 1.70315 - Alpha virt. eigenvalues -- 1.72565 1.72733 1.73405 1.73593 1.74915 - Alpha virt. eigenvalues -- 1.76082 1.76230 1.77916 1.78428 1.80799 - Alpha virt. eigenvalues -- 1.80993 1.81400 1.81675 1.81995 1.82474 - Alpha virt. eigenvalues -- 1.82644 1.82982 1.84497 1.85213 1.85595 - Alpha virt. eigenvalues -- 1.87184 1.87602 1.87909 1.90327 1.90796 - Alpha virt. eigenvalues -- 1.92245 1.92347 1.94020 1.94577 1.96121 - Alpha virt. eigenvalues -- 1.96228 1.96567 1.97643 1.99312 2.00378 - Alpha virt. eigenvalues -- 2.03270 2.04089 2.04244 2.04963 2.05991 - Alpha virt. eigenvalues -- 2.07777 2.08144 2.08946 2.09419 2.10047 - Alpha virt. eigenvalues -- 2.10817 2.11409 2.12087 2.12545 2.13456 - Alpha virt. eigenvalues -- 2.13949 2.15811 2.15945 2.16496 2.17716 - Alpha virt. eigenvalues -- 2.18188 2.19125 2.19695 2.20592 2.22137 - Alpha virt. eigenvalues -- 2.22306 2.23807 2.24144 2.25420 2.25882 - Alpha virt. eigenvalues -- 2.26607 2.26993 2.28819 2.30649 2.32250 - Alpha virt. eigenvalues -- 2.32584 2.33289 2.34634 2.35723 2.36461 - Alpha virt. eigenvalues -- 2.37178 2.37533 2.38489 2.40393 2.41129 - Alpha virt. eigenvalues -- 2.41482 2.41942 2.42352 2.42544 2.43538 - Alpha virt. eigenvalues -- 2.43613 2.44320 2.44891 2.45288 2.46227 - Alpha virt. eigenvalues -- 2.47562 2.47732 2.47783 2.48323 2.50962 - Alpha virt. eigenvalues -- 2.51706 2.52134 2.52263 2.52661 2.52842 - Alpha virt. eigenvalues -- 2.53062 2.53355 2.54411 2.54626 2.55603 - Alpha virt. eigenvalues -- 2.56567 2.56967 2.57146 2.57504 2.57764 - Alpha virt. eigenvalues -- 2.58649 2.59041 2.59828 2.60065 2.60533 - Alpha virt. eigenvalues -- 2.61101 2.61901 2.62137 2.62458 2.62639 - Alpha virt. eigenvalues -- 2.63014 2.63568 2.63742 2.65021 2.66106 - Alpha virt. eigenvalues -- 2.66605 2.66675 2.67450 2.67959 2.68064 - Alpha virt. eigenvalues -- 2.68461 2.69808 2.70114 2.70850 2.71012 - Alpha virt. eigenvalues -- 2.71552 2.71925 2.72403 2.72869 2.73172 - Alpha virt. eigenvalues -- 2.73884 2.75256 2.75498 2.76316 2.76888 - Alpha virt. eigenvalues -- 2.77482 2.78040 2.81137 2.81713 2.81765 - Alpha virt. eigenvalues -- 2.83896 2.84142 2.85448 2.87437 2.87820 - Alpha virt. eigenvalues -- 2.87916 2.89123 2.89451 2.91686 2.92713 - Alpha virt. eigenvalues -- 2.94016 2.94802 2.95980 2.97419 2.98023 - Alpha virt. eigenvalues -- 2.99675 3.00205 3.03332 3.04357 3.06035 - Alpha virt. eigenvalues -- 3.08697 3.08882 3.11472 3.12885 3.13744 - Alpha virt. eigenvalues -- 3.14179 3.14423 3.15990 3.16862 3.17554 - Alpha virt. eigenvalues -- 3.18040 3.18493 3.18895 3.19453 3.23773 - Alpha virt. eigenvalues -- 3.23940 3.24544 3.24651 3.25083 3.25822 - Alpha virt. eigenvalues -- 3.26100 3.26226 3.27628 3.27997 3.28517 - Alpha virt. eigenvalues -- 3.28600 3.28941 3.29053 3.29658 3.30125 - Alpha virt. eigenvalues -- 3.31628 3.32171 3.32339 3.32516 3.33109 - Alpha virt. eigenvalues -- 3.33295 3.33372 3.35283 3.35490 3.36069 - Alpha virt. eigenvalues -- 3.36575 3.36983 3.38193 3.38849 3.39609 - Alpha virt. eigenvalues -- 3.39880 3.41021 3.41392 3.41433 3.42246 - Alpha virt. eigenvalues -- 3.43738 3.44274 3.44963 3.45386 3.45797 - Alpha virt. eigenvalues -- 3.45873 3.47895 3.48311 3.48536 3.49239 - Alpha virt. eigenvalues -- 3.50369 3.50718 3.51484 3.52302 3.53199 - Alpha virt. eigenvalues -- 3.53733 3.55113 3.55257 3.55940 3.56331 - Alpha virt. eigenvalues -- 3.57321 3.58146 3.58558 3.58912 3.59014 - Alpha virt. eigenvalues -- 3.60303 3.61310 3.61629 3.61861 3.63417 - Alpha virt. eigenvalues -- 3.65433 3.66065 3.67009 3.67998 3.68149 - Alpha virt. eigenvalues -- 3.70030 3.70359 3.73258 3.74474 3.74829 - Alpha virt. eigenvalues -- 3.75473 3.79080 3.79886 3.80908 3.81323 - Alpha virt. eigenvalues -- 3.82343 3.84823 3.85348 3.85763 3.86110 - Alpha virt. eigenvalues -- 3.86434 3.86661 3.92127 3.92772 3.92961 - Alpha virt. eigenvalues -- 3.98230 4.00633 4.01169 4.05784 4.06305 - Alpha virt. eigenvalues -- 4.06524 4.06852 4.07931 4.08091 4.25210 - Alpha virt. eigenvalues -- 4.28267 4.30385 4.30478 4.31795 4.31895 - Alpha virt. eigenvalues -- 4.32486 4.32773 4.33440 4.35816 4.36050 - Alpha virt. eigenvalues -- 4.37313 4.37781 4.38174 4.38793 4.39045 - Alpha virt. eigenvalues -- 4.41102 4.41476 4.41813 4.43001 4.43457 - Alpha virt. eigenvalues -- 4.44510 4.49157 4.49922 4.50516 4.52823 - Alpha virt. eigenvalues -- 4.53243 4.54304 4.54339 4.54931 4.55077 - Alpha virt. eigenvalues -- 4.56532 4.60462 4.61256 4.66739 4.67058 - Alpha virt. eigenvalues -- 4.82309 4.82550 4.82888 4.83061 4.84074 - Alpha virt. eigenvalues -- 4.84232 4.90517 4.90827 4.91430 5.32178 - Alpha virt. eigenvalues -- 5.36327 5.36372 5.37710 5.41122 5.42908 - Alpha virt. eigenvalues -- 5.43127 5.45749 5.46445 5.49126 5.49308 - Alpha virt. eigenvalues -- 5.50496 5.69607 5.70755 5.71319 5.73694 - Alpha virt. eigenvalues -- 5.73762 5.74097 5.77834 5.80847 5.81233 - Alpha virt. eigenvalues -- 5.82731 5.83404 5.83804 5.88001 5.88472 - Alpha virt. eigenvalues -- 5.89098 5.89329 5.92486 5.92565 6.12582 - Alpha virt. eigenvalues -- 6.13928 6.14289 6.14511 6.15200 6.15779 - Alpha virt. eigenvalues -- 6.16363 6.16892 6.17469 6.23563 6.23849 - 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32 H 0.000009 0.000399 -0.000340 0.000000 0.000001 0.000001 - 33 H -0.000018 0.002658 -0.000378 -0.000000 0.000001 0.000000 - 34 O -0.000037 0.000011 -0.000078 0.000005 -0.000069 0.000148 - 35 O -0.000025 -0.000004 0.000013 0.000273 -0.000083 0.004243 - 36 C -0.000050 -0.000017 0.000002 -0.000012 0.001487 -0.001456 - 37 C -0.000006 0.000000 -0.000012 0.000003 0.000013 -0.001555 - 38 C 0.000149 0.000439 -0.000136 0.000009 -0.000002 0.000164 - 39 C -0.000004 -0.000000 -0.000000 -0.000022 0.000127 -0.003442 - 40 H 0.000015 0.000001 0.000004 0.000205 0.000462 -0.000552 - 41 H -0.000000 -0.000000 -0.000000 0.000001 0.000053 0.000001 - 42 H -0.000000 0.000000 -0.000000 -0.000007 0.000064 -0.000439 - 43 H -0.000000 -0.000000 0.000000 0.000003 0.000003 0.000139 - 44 H 0.000001 -0.000004 0.000003 0.000000 0.000003 0.000000 - 45 H 0.000043 0.000037 0.000000 0.000002 0.000421 0.000002 - 46 H -0.000016 -0.000213 0.000087 0.000001 0.000006 -0.000004 - 47 H -0.000000 0.000000 0.000000 -0.000008 -0.000004 -0.000385 - 48 H -0.000000 -0.000000 0.000000 0.000003 0.000001 0.000256 - 49 H 0.000001 0.000000 0.000005 0.000007 0.000001 -0.000377 - 31 32 33 34 35 36 - 1 Mg -0.009863 0.010766 -0.004706 0.117798 0.119445 -0.015484 - 2 O -0.000385 0.002175 0.000383 -0.010632 -0.011858 -0.000425 - 3 O -0.000211 0.000123 -0.000002 -0.001726 -0.010763 -0.000751 - 4 C 0.000123 -0.001031 -0.000008 -0.001644 0.000135 0.000096 - 5 C 0.001776 -0.001419 -0.000003 -0.000749 -0.000500 -0.000007 - 6 C 0.000213 -0.003617 -0.000058 -0.009800 0.005811 -0.000135 - 7 C -0.000057 0.000113 0.000005 -0.000047 0.000144 -0.000020 - 8 H -0.000002 0.000072 0.000003 0.000068 0.000313 0.000033 - 9 H 0.000098 -0.000188 -0.000008 -0.000024 -0.000043 -0.000004 - 10 H 0.000085 -0.000017 0.000001 -0.000004 0.000009 -0.000001 - 11 H 0.000858 -0.000293 0.000185 0.000012 -0.000054 -0.000009 - 12 H -0.000001 0.000276 0.000004 -0.000337 -0.000500 0.000167 - 13 H 0.000015 -0.000825 0.000005 0.003302 -0.000153 -0.002036 - 14 H 0.000003 -0.000453 -0.000005 0.000322 0.000036 0.000011 - 15 H 0.000002 -0.000003 0.000001 0.000035 -0.000082 0.000059 - 16 H 0.000001 0.000001 0.000000 0.000002 -0.000088 -0.000001 - 17 H 0.000276 0.000003 0.000002 -0.000003 -0.000004 -0.000007 - 18 O -0.000012 0.000073 -0.000022 -0.011927 -0.010886 -0.001466 - 19 O -0.036283 -0.032809 -0.026633 -0.011998 -0.001705 -0.001633 - 20 C 0.000069 -0.000364 -0.000070 0.000434 -0.001654 -0.001222 - 21 C -0.005519 0.006629 -0.008403 -0.000901 -0.000797 0.000043 - 22 C 0.000007 -0.000001 -0.000004 0.003017 -0.010423 0.004152 - 23 C 0.421369 0.401694 0.423052 -0.000259 -0.000023 -0.000025 - 24 H 0.000001 0.000014 0.000084 0.000046 0.000071 0.000392 - 25 H 0.000018 0.000009 -0.000018 -0.000037 -0.000025 -0.000050 - 26 H -0.002253 0.000399 0.002658 0.000011 -0.000004 -0.000017 - 27 H 0.004922 -0.000340 -0.000378 -0.000078 0.000013 0.000002 - 28 H 0.000000 0.000000 -0.000000 0.000005 0.000273 -0.000012 - 29 H -0.000001 0.000001 0.000001 -0.000069 -0.000083 0.001487 - 30 H 0.000000 0.000001 0.000000 0.000148 0.004243 -0.001456 - 31 H 0.498552 -0.018203 -0.019378 -0.000003 -0.000005 -0.000005 - 32 H -0.018203 0.486965 -0.017326 -0.000043 0.000041 0.000024 - 33 H -0.019378 -0.017326 0.471549 -0.000089 0.000002 -0.000006 - 34 O -0.000003 -0.000043 -0.000089 8.113519 -0.020810 0.201487 - 35 O -0.000005 0.000041 0.000002 -0.020810 8.115157 -0.046677 - 36 C -0.000005 0.000024 -0.000006 0.201487 -0.046677 4.857585 - 37 C -0.000007 0.000055 0.000000 -0.040647 0.200901 0.320963 - 38 C -0.000204 0.000579 0.000621 0.173507 -0.001353 -0.033863 - 39 C -0.000001 -0.000002 0.000000 -0.001150 0.175090 0.005367 - 40 H 0.000000 -0.000001 0.000001 -0.046870 -0.001690 0.432664 - 41 H -0.000000 0.000003 -0.000000 -0.025700 0.002722 0.415715 - 42 H -0.000000 0.000000 0.000000 0.002660 -0.025096 -0.018542 - 43 H 0.000000 0.000001 0.000000 -0.000644 -0.048004 -0.029176 - 44 H 0.000004 0.000008 -0.000005 -0.027131 -0.000010 -0.008343 - 45 H -0.000002 0.000016 0.000002 -0.035435 -0.000004 -0.005408 - 46 H 0.000379 -0.001249 -0.000703 -0.032478 0.000092 0.007171 - 47 H 0.000000 0.000000 0.000000 -0.000025 -0.026656 -0.000071 - 48 H 0.000000 0.000002 0.000000 -0.000009 -0.041119 0.000735 - 49 H 0.000001 0.000001 0.000000 0.000061 -0.032330 -0.000669 - 37 38 39 40 41 42 - 1 Mg -0.015073 -0.016242 -0.018286 0.002475 -0.005453 -0.004407 - 2 O -0.000194 0.000064 0.006124 -0.000058 0.000014 -0.000054 - 3 O -0.001629 -0.000029 -0.012097 0.000016 -0.000004 -0.000021 - 4 C -0.000731 -0.000039 0.004446 -0.000004 -0.000009 -0.000025 - 5 C -0.000002 -0.000019 -0.000007 -0.000009 -0.000001 -0.000005 - 6 C 0.003945 0.001470 -0.003634 -0.000174 0.000471 0.000248 - 7 C -0.000014 0.000019 0.001743 0.000001 -0.000000 -0.000004 - 8 H 0.000206 0.000012 -0.001885 0.000002 0.000001 0.000014 - 9 H -0.000030 -0.000004 0.000241 -0.000000 -0.000000 -0.000000 - 10 H -0.000009 -0.000000 0.000548 -0.000000 0.000000 -0.000000 - 11 H -0.000004 0.000001 -0.000205 0.000000 -0.000000 -0.000000 - 12 H 0.002361 0.000260 -0.000378 0.000000 0.000047 0.000074 - 13 H -0.000768 -0.004587 0.000296 0.000117 -0.000309 -0.000013 - 14 H -0.000001 -0.000081 0.000040 0.000003 -0.000005 0.000001 - 15 H 0.000039 0.000002 0.000847 0.000003 0.000000 0.000003 - 16 H -0.000001 0.000000 0.000806 0.000000 0.000000 -0.000000 - 17 H -0.000008 -0.000001 -0.000244 0.000000 -0.000000 -0.000000 - 18 O -0.001077 0.003022 0.000122 0.000069 -0.000057 0.000015 - 19 O -0.000700 -0.007505 0.000029 0.000115 -0.000027 -0.000004 - 20 C 0.000244 0.003542 -0.000044 0.000162 -0.000028 -0.000005 - 21 C -0.000072 -0.000469 -0.000048 0.000061 -0.000008 -0.000004 - 22 C -0.000029 -0.001424 0.000719 -0.000433 0.000192 0.000526 - 23 C -0.000032 0.001488 0.000024 0.000014 -0.000003 -0.000000 - 24 H 0.000030 -0.000388 0.000009 0.000338 0.000010 0.000001 - 25 H -0.000006 0.000149 -0.000004 0.000015 -0.000000 -0.000000 - 26 H 0.000000 0.000439 -0.000000 0.000001 -0.000000 0.000000 - 27 H -0.000012 -0.000136 -0.000000 0.000004 -0.000000 -0.000000 - 28 H 0.000003 0.000009 -0.000022 0.000205 0.000001 -0.000007 - 29 H 0.000013 -0.000002 0.000127 0.000462 0.000053 0.000064 - 30 H -0.001555 0.000164 -0.003442 -0.000552 0.000001 -0.000439 - 31 H -0.000007 -0.000204 -0.000001 0.000000 -0.000000 -0.000000 - 32 H 0.000055 0.000579 -0.000002 -0.000001 0.000003 0.000000 - 33 H 0.000000 0.000621 0.000000 0.000001 -0.000000 0.000000 - 34 O -0.040647 0.173507 -0.001150 -0.046870 -0.025700 0.002660 - 35 O 0.200901 -0.001353 0.175090 -0.001690 0.002722 -0.025096 - 36 C 0.320963 -0.033863 0.005367 0.432664 0.415715 -0.018542 - 37 C 4.872109 0.004347 -0.041316 -0.036391 -0.016778 0.417792 - 38 C 0.004347 4.878942 0.000027 -0.001335 -0.002288 -0.000291 - 39 C -0.041316 0.000027 4.881773 -0.000026 -0.000249 -0.002337 - 40 H -0.036391 -0.001335 -0.000026 0.505700 -0.021077 -0.003486 - 41 H -0.016778 -0.002288 -0.000249 -0.021077 0.475112 -0.001297 - 42 H 0.417792 -0.000291 -0.002337 -0.003486 -0.001297 0.471396 - 43 H 0.431454 0.000221 -0.003785 0.004160 -0.003722 -0.020537 - 44 H -0.000152 0.422539 -0.000005 -0.000379 0.002477 -0.000015 - 45 H 0.000501 0.420724 0.000007 0.004732 -0.002176 0.000020 - 46 H -0.000526 0.400655 0.000001 -0.000274 0.000302 0.000009 - 47 H -0.007796 -0.000005 0.421955 0.000039 -0.000012 0.002521 - 48 H -0.006183 0.000024 0.422476 -0.000018 0.000022 -0.001739 - 49 H 0.006982 -0.000007 0.401851 0.000017 0.000008 0.000105 - 43 44 45 46 47 48 - 1 Mg -0.001568 -0.004009 -0.008933 0.010063 -0.002369 -0.011798 - 2 O 0.000152 -0.000077 -0.000002 -0.000043 0.000044 -0.000337 - 3 O 0.000058 0.000002 -0.000004 0.000035 0.000292 -0.000162 - 4 C 0.000158 -0.000002 -0.000009 0.000053 0.000004 0.001783 - 5 C 0.000026 -0.000001 -0.000006 0.000054 0.000017 0.000164 - 6 C -0.001567 0.000689 -0.000219 0.000754 0.000027 -0.000308 - 7 C 0.000008 0.000000 -0.000002 0.000002 -0.000077 0.000194 - 8 H 0.000123 0.000001 0.000000 0.000000 0.000188 0.000278 - 9 H 0.000007 -0.000000 -0.000000 0.000003 0.000001 0.000053 - 10 H 0.000001 0.000000 -0.000000 0.000000 -0.000005 0.000042 - 11 H 0.000002 0.000000 0.000000 0.000003 0.000003 0.000002 - 12 H 0.000604 -0.000005 -0.000001 0.000008 0.000001 0.001427 - 13 H 0.000033 -0.000570 0.000314 -0.000762 -0.000001 0.000021 - 14 H 0.000159 -0.000007 0.000004 0.000008 0.000001 0.000004 - 15 H 0.000000 0.000000 0.000001 0.000001 0.000011 0.000002 - 16 H 0.000001 0.000000 0.000000 0.000000 -0.000009 -0.000010 - 17 H 0.000000 0.000000 0.000000 0.000001 0.000003 0.000001 - 18 O -0.000072 0.000001 -0.000255 0.000036 -0.000096 -0.000024 - 19 O 0.000015 0.000352 -0.000382 0.002715 0.000002 -0.000004 - 20 C -0.000011 -0.000015 0.001671 -0.001131 -0.000001 -0.000014 - 21 C -0.000002 0.000008 0.000078 -0.001456 -0.000003 -0.000006 - 22 C -0.000159 0.000018 -0.000041 0.000158 0.000568 -0.000246 - 23 C 0.000002 -0.000111 0.000203 -0.004610 0.000000 -0.000004 - 24 H 0.000004 0.000128 0.000505 -0.000098 0.000000 0.000000 - 25 H -0.000000 0.000001 0.000043 -0.000016 -0.000000 -0.000000 - 26 H -0.000000 -0.000004 0.000037 -0.000213 0.000000 -0.000000 - 27 H 0.000000 0.000003 0.000000 0.000087 0.000000 0.000000 - 28 H 0.000003 0.000000 0.000002 0.000001 -0.000008 0.000003 - 29 H 0.000003 0.000003 0.000421 0.000006 -0.000004 0.000001 - 30 H 0.000139 0.000000 0.000002 -0.000004 -0.000385 0.000256 - 31 H 0.000000 0.000004 -0.000002 0.000379 0.000000 0.000000 - 32 H 0.000001 0.000008 0.000016 -0.001249 0.000000 0.000002 - 33 H 0.000000 -0.000005 0.000002 -0.000703 0.000000 0.000000 - 34 O -0.000644 -0.027131 -0.035435 -0.032478 -0.000025 -0.000009 - 35 O -0.048004 -0.000010 -0.000004 0.000092 -0.026656 -0.041119 - 36 C -0.029176 -0.008343 -0.005408 0.007171 -0.000071 0.000735 - 37 C 0.431454 -0.000152 0.000501 -0.000526 -0.007796 -0.006183 - 38 C 0.000221 0.422539 0.420724 0.400655 -0.000005 0.000024 - 39 C -0.003785 -0.000005 0.000007 0.000001 0.421955 0.422476 - 40 H 0.004160 -0.000379 0.004732 -0.000274 0.000039 -0.000018 - 41 H -0.003722 0.002477 -0.002176 0.000302 -0.000012 0.000022 - 42 H -0.020537 -0.000015 0.000020 0.000009 0.002521 -0.001739 - 43 H 0.509501 0.000060 -0.000003 0.000022 -0.000582 0.006139 - 44 H 0.000060 0.474212 -0.019980 -0.017510 -0.000000 0.000000 - 45 H -0.000003 -0.019980 0.496871 -0.017992 0.000000 -0.000001 - 46 H 0.000022 -0.017510 -0.017992 0.492201 0.000000 0.000001 - 47 H -0.000582 -0.000000 0.000000 0.000000 0.469223 -0.019298 - 48 H 0.006139 0.000000 -0.000001 0.000001 -0.019298 0.517041 - 49 H -0.000137 0.000000 0.000000 0.000001 -0.015855 -0.019490 - 49 - 1 Mg 0.010550 - 2 O -0.000139 - 3 O 0.004521 - 4 C -0.000811 - 5 C -0.002649 - 6 C 0.000285 - 7 C -0.004606 - 8 H -0.000179 - 9 H 0.000005 - 10 H -0.000448 - 11 H 0.000160 - 12 H 0.000004 - 13 H -0.000015 - 14 H -0.000001 - 15 H -0.000760 - 16 H -0.000631 - 17 H 0.000350 - 18 O -0.000042 - 19 O 0.000038 - 20 C 0.000056 - 21 C 0.000053 - 22 C 0.000733 - 23 C 0.000006 - 24 H 0.000002 - 25 H 0.000001 - 26 H 0.000000 - 27 H 0.000005 - 28 H 0.000007 - 29 H 0.000001 - 30 H -0.000377 - 31 H 0.000001 - 32 H 0.000001 - 33 H 0.000000 - 34 O 0.000061 - 35 O -0.032330 - 36 C -0.000669 - 37 C 0.006982 - 38 C -0.000007 - 39 C 0.401851 - 40 H 0.000017 - 41 H 0.000008 - 42 H 0.000105 - 43 H -0.000137 - 44 H 0.000000 - 45 H 0.000000 - 46 H 0.000001 - 47 H -0.015855 - 48 H -0.019490 - 49 H 0.485960 - Mulliken charges: - 1 - 1 Mg 0.896664 - 2 O -0.335205 - 3 O -0.333563 - 4 C -0.079766 - 5 C -0.082398 - 6 C -0.238780 - 7 C -0.245519 - 8 H 0.157162 - 9 H 0.180276 - 10 H 0.182681 - 11 H 0.157989 - 12 H 0.149765 - 13 H 0.168901 - 14 H 0.179736 - 15 H 0.165275 - 16 H 0.177311 - 17 H 0.164174 - 18 O -0.335337 - 19 O -0.331886 - 20 C -0.078008 - 21 C -0.081071 - 22 C -0.257644 - 23 C -0.253514 - 24 H 0.160077 - 25 H 0.180190 - 26 H 0.180743 - 27 H 0.155858 - 28 H 0.178970 - 29 H 0.165636 - 30 H 0.169553 - 31 H 0.163624 - 32 H 0.168140 - 33 H 0.179266 - 34 O -0.335163 - 35 O -0.331101 - 36 C -0.080632 - 37 C -0.090199 - 38 C -0.242554 - 39 C -0.235501 - 40 H 0.161399 - 41 H 0.182053 - 42 H 0.182877 - 43 H 0.156914 - 44 H 0.177827 - 45 H 0.164699 - 46 H 0.164245 - 47 H 0.178353 - 48 H 0.150101 - 49 H 0.167381 - Sum of Mulliken charges = 2.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 Mg 0.896664 - 2 O -0.335205 - 3 O -0.333563 - 4 C 0.257673 - 5 C 0.258272 - 6 C 0.259622 - 7 C 0.261240 - 18 O -0.335337 - 19 O -0.331886 - 20 C 0.262259 - 21 C 0.255531 - 22 C 0.256515 - 23 C 0.257517 - 34 O -0.335163 - 35 O -0.331101 - 36 C 0.262819 - 37 C 0.249592 - 38 C 0.264217 - 39 C 0.260334 - APT charges: - 1 - 1 Mg 0.674082 - 2 O 0.370517 - 3 O 2.952413 - 4 C -4.051637 - 5 C -11.354260 - 6 C 6.966470 - 7 C -10.009438 - 8 H 1.732711 - 9 H 2.510595 - 10 H 9.919287 - 11 H 0.916944 - 12 H 0.585873 - 13 H -8.818933 - 14 H 1.762484 - 15 H -3.534457 - 16 H 8.566891 - 17 H 3.403424 - 18 O -0.207215 - 19 O 0.175716 - 20 C 5.642616 - 21 C -8.041534 - 22 C -0.472596 - 23 C -1.576026 - 24 H -9.228222 - 25 H 4.861724 - 26 H -2.912430 - 27 H 9.997084 - 28 H 7.012580 - 29 H -8.247138 - 30 H 2.183460 - 31 H 9.283545 - 32 H -2.891871 - 33 H -5.062506 - 34 O -3.048243 - 35 O -0.607285 - 36 C 9.247707 - 37 C 2.063812 - 38 C 7.571516 - 39 C -9.697271 - 40 H -0.146596 - 41 H -8.369885 - 42 H -0.738013 - 43 H -0.750268 - 44 H -7.058868 - 45 H -2.676209 - 46 H 3.785882 - 47 H -0.076689 - 48 H 0.064126 - 49 H 9.326128 - Sum of APT charges = 2.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 Mg 0.674082 - 2 O 0.370517 - 3 O 2.952413 - 4 C 0.191670 - 5 C -0.518029 - 6 C 0.495893 - 7 C -1.573580 - 18 O -0.207215 - 19 O 0.175716 - 20 C 1.276117 - 21 C -0.956880 - 22 C 0.476307 - 23 C -0.246858 - 34 O -3.048243 - 35 O -0.607285 - 36 C 0.731226 - 37 C 0.575532 - 38 C 1.622321 - 39 C -0.383706 - Electronic spatial extent (au): = 2172922.8992 - Charge= 2.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 368.7213 Y= 404.2363 Z= 225.4908 Tot= 591.7841 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= 14070.8375 YY= 16940.4233 ZZ= 5222.7389 - XY= 15515.2728 XZ= 8656.7635 YZ= 9489.3289 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1992.8376 YY= 4862.4233 ZZ= -6855.2610 - XY= 15515.2728 XZ= 8656.7635 YZ= 9489.3289 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 533806.3408 YYY= 706992.9476 ZZZ= 119296.0187 XYY= 650183.5375 - XXY= 592060.4324 XXZ= 330424.9466 XZZ= 200547.9408 YZZ= 219784.2473 - YYZ= 397710.0770 XYZ= 364288.3398 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= 20126518.4153 YYYY= 29379568.1413 ZZZZ= 2682300.1338 XXXY= 22460136.5198 - XXXZ= 12538316.8814 YYYX= 27134061.5534 YYYZ= 16600085.7371 ZZZX= 4581825.1652 - ZZZY= 5019633.8663 XXYY= 24808979.3462 XXZZ= 7655444.2661 YYZZ= 9210342.4751 - XXYZ= 13904126.2178 YYXZ= 15267261.2426 ZZXY= 8439103.4543 - N-N= 2.040339964680D+03 E-N=-6.682424370255D+03 KE= 1.121846451860D+03 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 168.646 -0.129 168.364 -0.170 0.243 168.516 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 18 18:23:11 2022, MaxMem= 6039797760 cpu: 18.7 elap: 0.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51016 LenP2D= 108334. - LDataN: DoStor=T MaxTD1= 8 Len= 415 - D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 - GePol: Maximum number of non-zero 2nd derivatives = 199 - Leave Link 701 at Wed May 18 18:23:36 2022, MaxMem= 6039797760 cpu: 691.6 elap: 24.7 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 18:23:36 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 18:50:37 2022, MaxMem= 6039797760 cpu: 45318.4 elap: 1621.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45066121D+02 1.59038798D+02 8.87149089D+01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000551575 -0.000231888 0.000126149 - 2 8 0.000759117 -0.000939900 0.001316399 - 3 8 0.000286907 -0.000997272 -0.001522204 - 4 6 0.000269652 0.000149605 0.000273994 - 5 6 0.000424893 -0.000294026 0.000104893 - 6 6 -0.000481243 -0.000195374 0.002369692 - 7 6 -0.000721078 0.001382456 0.000472635 - 8 1 0.000840232 0.000093572 -0.000067870 - 9 1 -0.000159664 -0.000325447 -0.000103801 - 10 1 -0.000078898 0.000067708 -0.000313406 - 11 1 0.000020323 -0.000042012 0.000513344 - 12 1 -0.036212173 -0.018326147 0.066371002 - 13 1 -0.000095193 0.000247714 -0.001168012 - 14 1 0.000295953 0.000551408 -0.000563725 - 15 1 -0.000630172 0.000579997 0.000194290 - 16 1 -0.000009979 -0.000110959 -0.000206161 - 17 1 0.000479305 -0.000238202 0.000246495 - 18 8 -0.000445038 -0.000385371 -0.000067983 - 19 8 -0.000409711 0.000091289 -0.000067706 - 20 6 -0.000398570 -0.000253400 0.000032930 - 21 6 0.001400649 0.000649446 0.000453541 - 22 6 -0.000453088 0.000449254 0.000477159 - 23 6 -0.000459026 -0.000272932 -0.000055724 - 24 1 0.000072016 0.000309692 -0.000343843 - 25 1 0.000312331 0.000063759 -0.000070144 - 26 1 0.000102664 -0.000319012 -0.000462915 - 27 1 -0.000592187 -0.000467664 -0.000439084 - 28 1 0.000057415 -0.000185915 0.000187750 - 29 1 -0.000188901 -0.000013247 0.000235404 - 30 1 0.000017311 -0.000107291 0.000002577 - 31 1 0.000245905 0.000080305 -0.000175774 - 32 1 0.000105981 -0.000109785 0.000496325 - 33 1 0.000119565 0.000140258 -0.000194799 - 34 8 0.000289898 0.000182459 -0.000754124 - 35 8 -0.000720136 -0.001058623 -0.000738559 - 36 6 -0.001416919 0.000511697 0.000095265 - 37 6 -0.000660484 -0.000677439 0.001528829 - 38 6 0.000502668 -0.001167002 -0.000633513 - 39 6 0.000272939 0.001413033 0.000425414 - 40 1 -0.000463785 0.000177510 -0.000003582 - 41 1 0.000256891 -0.000023351 0.000389349 - 42 1 -0.000253050 -0.000006577 -0.000002098 - 43 1 0.076313784 0.094781621 -0.109964687 - 44 1 0.000604490 0.000363055 0.000296718 - 45 1 -0.000291174 0.000721173 0.000392592 - 46 1 0.000682799 -0.000013298 -0.000668335 - 47 1 -0.000211450 0.000296646 -0.000170429 - 48 1 -0.039967941 -0.076574394 0.041670167 - 49 1 0.000034599 0.000032872 0.000085567 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.109964687 RMS 0.016941626 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Wed May 18 18:50:37 2022, MaxMem= 6039797760 cpu: 2.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.132626276 RMS 0.022167297 - Search for a local minimum. - Step number 1 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .22167D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.01886 -0.00951 -0.00366 0.00027 0.00067 - Eigenvalues --- 0.00195 0.00222 0.00279 0.00339 0.00383 - Eigenvalues --- 0.00446 0.00602 0.00653 0.00735 0.00929 - Eigenvalues --- 0.01077 0.01171 0.01852 0.02074 0.02323 - Eigenvalues --- 0.02446 0.02825 0.03013 0.03296 0.03541 - Eigenvalues --- 0.03957 0.04142 0.04334 0.04494 0.04605 - Eigenvalues --- 0.04695 0.04795 0.05010 0.05086 0.05295 - Eigenvalues --- 0.05495 0.05547 0.05761 0.06058 0.06174 - Eigenvalues --- 0.06221 0.06270 0.06296 0.06324 0.06350 - Eigenvalues --- 0.06383 0.06463 0.06527 0.06589 0.06712 - Eigenvalues --- 0.07220 0.07271 0.07528 0.07919 0.08131 - Eigenvalues --- 0.08256 0.08333 0.08508 0.08898 0.08915 - Eigenvalues --- 0.09041 0.10205 0.10832 0.11370 0.11687 - Eigenvalues --- 0.11943 0.12270 0.12398 0.12976 0.13403 - Eigenvalues --- 0.13552 0.13591 0.13627 0.15036 0.15557 - Eigenvalues --- 0.17046 0.17658 0.17905 0.18305 0.18574 - Eigenvalues --- 0.18695 0.18769 0.19062 0.19136 0.19282 - Eigenvalues --- 0.19521 0.19859 0.20088 0.20889 0.22391 - Eigenvalues --- 0.24431 0.24989 0.27737 0.27999 0.28062 - Eigenvalues --- 0.29264 0.29921 0.30650 0.31003 0.31843 - Eigenvalues --- 0.32089 0.32680 0.33104 0.33774 0.33939 - Eigenvalues --- 0.34000 0.34019 0.34097 0.34180 0.34262 - Eigenvalues --- 0.34307 0.34337 0.34400 0.34464 0.34505 - Eigenvalues --- 0.34556 0.34666 0.34675 0.34951 0.35021 - Eigenvalues --- 0.35085 0.35416 0.35460 0.35553 0.35634 - Eigenvalues --- 0.35701 0.35767 0.35928 0.36087 0.36255 - Eigenvalues --- 0.36303 0.37121 0.37682 0.37894 0.38090 - Eigenvalues --- 4.96296 6.62391 11.11353 22.12199 39.84493 - Eigenvalues --- 148.28424 - Eigenvalue 1 is -1.89D-02 should be greater than 0.000000 Eigenvector: - D55 D58 D57 D56 D60 - 1 0.48589 0.39695 0.32443 0.32441 0.23550 - D59 R1 A34 D134 A35 - 1 0.23547 0.14574 -0.12564 -0.11492 0.10297 - Eigenvalue 2 is -9.51D-03 should be greater than 0.000000 Eigenvector: - D2 D4 D6 D8 D52 - 1 -0.31399 -0.27450 -0.25290 -0.23714 0.20266 - D53 R2 A103 D54 D57 - 1 0.19937 -0.19151 0.18394 0.17368 0.16811 - Eigenvalue 3 is -3.66D-03 should be greater than 0.000000 Eigenvector: - D134 D135 D133 D45 D41 - 1 -0.29753 -0.25926 -0.24810 -0.17432 -0.16108 - D48 D129 D43 D22 D130 - 1 0.15706 0.15001 -0.14327 -0.14165 -0.13937 - RFO step: Lambda=-1.88624570D-02 EMin=-1.88607910D-02 - I= 1 Eig= -1.89D-02 Dot1= 1.02D-04 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - I= 2 Eig= -9.51D-03 Dot1= -4.01D-05 - I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F - I= 3 Eig= -3.66D-03 Dot1= -9.40D-05 - I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F - Mixed 3 eigenvectors in step. Raw Step.Grad= 2.37D-04. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.69D-04. - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.07984089 RMS(Int)= 0.00550520 - Iteration 2 RMS(Cart)= 0.00677324 RMS(Int)= 0.00035382 - Iteration 3 RMS(Cart)= 0.00016026 RMS(Int)= 0.00032424 - Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00032424 - ITry= 1 IFail=0 DXMaxC= 5.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96798 -0.00026 0.00000 0.07079 0.07087 4.03885 - R2 3.95786 -0.00060 0.00000 0.06079 0.06098 4.01885 - R3 3.97460 0.00499 0.00000 0.01579 0.01570 3.99030 - R4 3.94140 -0.00465 0.00000 -0.02576 -0.02580 3.91560 - R5 3.95270 0.01475 0.00000 0.03314 0.03333 3.98602 - R6 3.96237 0.00865 0.00000 -0.02911 -0.02894 3.93343 - R7 2.70212 0.00645 0.00000 -0.00018 -0.00037 2.70174 - R8 2.70195 -0.01158 0.00000 -0.00146 -0.00146 2.70050 - R9 2.70324 0.00079 0.00000 -0.00480 -0.00487 2.69836 - R10 2.70713 -0.00217 0.00000 0.00070 0.00070 2.70783 - R11 2.84881 -0.00978 0.00000 -0.01085 -0.01098 2.83783 - R12 2.06865 0.00220 0.00000 -0.00029 -0.00029 2.06836 - R13 2.06437 -0.00085 0.00000 0.00091 0.00091 2.06529 - R14 2.06316 0.00071 0.00000 -0.00107 -0.00107 2.06208 - R15 2.06737 -0.00146 0.00000 0.00167 0.00167 2.06903 - R16 2.06037 -0.07579 0.00000 0.00905 0.00905 2.06941 - R17 2.05481 0.00037 0.00000 0.00221 0.00221 2.05703 - R18 2.06165 -0.00077 0.00000 -0.00328 -0.00328 2.05837 - R19 2.05620 -0.00100 0.00000 -0.00267 -0.00267 2.05353 - R20 2.06172 0.00097 0.00000 0.00050 0.00050 2.06222 - R21 2.06366 -0.00109 0.00000 0.00012 0.00012 2.06378 - R22 2.70616 0.00312 0.00000 -0.00317 -0.00307 2.70309 - R23 2.70826 -0.00363 0.00000 0.00129 0.00129 2.70956 - R24 2.70187 -0.00712 0.00000 0.00298 0.00316 2.70503 - R25 2.70521 0.00302 0.00000 -0.00048 -0.00048 2.70473 - R26 2.84841 0.00141 0.00000 -0.00015 -0.00022 2.84819 - R27 2.06905 -0.00145 0.00000 -0.00091 -0.00091 2.06814 - R28 2.06318 0.00045 0.00000 0.00042 0.00042 2.06360 - R29 2.06457 -0.00062 0.00000 -0.00059 -0.00059 2.06399 - R30 2.07126 0.00078 0.00000 -0.00048 -0.00048 2.07078 - R31 2.06126 0.00073 0.00000 0.00079 0.00079 2.06205 - R32 2.06495 -0.00003 0.00000 -0.00018 -0.00018 2.06477 - R33 2.05501 -0.00126 0.00000 0.00068 0.00068 2.05569 - R34 2.06450 0.00149 0.00000 -0.00002 -0.00002 2.06447 - R35 2.05559 0.00020 0.00000 -0.00027 -0.00027 2.05532 - R36 2.06134 -0.00160 0.00000 -0.00009 -0.00009 2.06125 - R37 2.70859 0.05498 0.00000 -0.00111 -0.00132 2.70727 - R38 2.70971 0.00245 0.00000 0.00310 0.00310 2.71281 - R39 2.70434 -0.03778 0.00000 0.01043 0.01025 2.71458 - R40 2.70046 -0.09724 0.00000 -0.00298 -0.00298 2.69748 - R41 2.85082 0.04918 0.00000 -0.00568 -0.00581 2.84501 - R42 2.06829 0.00065 0.00000 0.00124 0.00124 2.06953 - R43 2.06414 -0.00039 0.00000 -0.00031 -0.00031 2.06383 - R44 2.06470 0.00000 0.00000 -0.00040 -0.00040 2.06430 - R45 2.07328 0.05483 0.00000 -0.00543 -0.00543 2.06786 - R46 2.06337 -0.00154 0.00000 -0.00031 -0.00031 2.06307 - R47 2.06610 -0.00047 0.00000 0.00018 0.00018 2.06627 - R48 2.05684 0.00072 0.00000 0.00032 0.00032 2.05716 - R49 2.06131 0.00105 0.00000 -0.00060 -0.00060 2.06071 - R50 2.06648 -0.04853 0.00000 -0.00936 -0.00936 2.05712 - R51 2.05392 -0.00140 0.00000 0.00049 0.00049 2.05441 - A1 1.35010 0.00845 0.00000 -0.03437 -0.03423 1.31586 - A2 1.63414 -0.04331 0.00000 0.02852 0.02850 1.66264 - A3 1.64988 -0.01010 0.00000 0.07518 0.07509 1.72497 - A4 1.67452 0.05926 0.00000 0.02324 0.02384 1.69836 - A5 1.62113 -0.00152 0.00000 -0.05106 -0.05062 1.57051 - A6 1.68659 -0.00798 0.00000 -0.00716 -0.00703 1.67956 - A7 1.63347 -0.00470 0.00000 0.03273 0.03226 1.66573 - A8 1.35649 -0.00268 0.00000 0.00061 0.00074 1.35723 - A9 1.68650 0.01442 0.00000 0.00338 0.00333 1.68982 - A10 1.64584 -0.01670 0.00000 -0.03564 -0.03470 1.61114 - A11 1.63155 0.03577 0.00000 -0.01383 -0.01484 1.61671 - A12 1.35235 -0.01865 0.00000 -0.01200 -0.01238 1.33997 - A13 1.99587 -0.00656 0.00000 0.00767 0.00720 2.00307 - A14 2.18683 0.00454 0.00000 -0.00765 -0.00762 2.17921 - A15 1.97382 0.00739 0.00000 0.00767 0.00798 1.98180 - A16 1.98106 -0.00828 0.00000 0.01920 0.01899 2.00005 - A17 2.22154 0.01887 0.00000 0.00707 0.00717 2.22871 - A18 1.98661 -0.01106 0.00000 -0.01844 -0.01851 1.96810 - A19 1.88028 0.00017 0.00000 -0.01367 -0.01440 1.86588 - A20 1.89826 -0.00315 0.00000 0.01441 0.01452 1.91278 - A21 1.92081 0.00216 0.00000 -0.00733 -0.00709 1.91372 - A22 1.94839 0.00415 0.00000 0.00962 0.00997 1.95837 - A23 1.91664 -0.00296 0.00000 -0.00344 -0.00352 1.91312 - A24 1.89938 -0.00034 0.00000 0.00029 0.00023 1.89961 - A25 1.88010 0.01715 0.00000 -0.00610 -0.00636 1.87375 - A26 1.92043 -0.00382 0.00000 -0.00088 -0.00066 1.91977 - A27 1.90338 -0.00581 0.00000 0.00381 0.00374 1.90713 - A28 1.91738 0.00463 0.00000 0.00059 0.00066 1.91804 - A29 1.94426 -0.01519 0.00000 0.00151 0.00157 1.94583 - A30 1.89827 0.00295 0.00000 0.00104 0.00101 1.89928 - A31 1.91340 0.02031 0.00000 0.04342 0.04234 1.95574 - A32 1.87199 -0.00135 0.00000 -0.02307 -0.02297 1.84903 - A33 1.91409 -0.00280 0.00000 0.01390 0.01272 1.92681 - A34 1.92641 -0.00573 0.00000 -0.08409 -0.08390 1.84251 - A35 1.92275 -0.00941 0.00000 0.04908 0.04707 1.96982 - A36 1.91452 -0.00072 0.00000 -0.00079 -0.00077 1.91375 - A37 1.87761 -0.00054 0.00000 0.00631 0.00631 1.88392 - A38 1.91124 -0.00221 0.00000 -0.00226 -0.00227 1.90898 - A39 1.91884 0.00171 0.00000 -0.00135 -0.00136 1.91748 - A40 1.92003 -0.00002 0.00000 -0.00145 -0.00145 1.91858 - A41 1.92278 0.00064 0.00000 0.00186 0.00185 1.92463 - A42 1.91305 0.00038 0.00000 -0.00298 -0.00299 1.91006 - A43 1.98296 -0.00076 0.00000 -0.00350 -0.00369 1.97927 - A44 2.22858 0.00562 0.00000 0.00775 0.00797 2.23655 - A45 1.97718 -0.00299 0.00000 0.00198 0.00181 1.97899 - A46 1.97692 0.00526 0.00000 0.00711 0.00694 1.98386 - A47 2.21559 -0.01004 0.00000 -0.00855 -0.00846 2.20713 - A48 1.97991 0.00345 0.00000 -0.00068 -0.00065 1.97926 - A49 1.88147 -0.00354 0.00000 -0.00351 -0.00325 1.87822 - A50 1.90417 0.00261 0.00000 0.00225 0.00221 1.90638 - A51 1.92089 0.00091 0.00000 0.00021 0.00009 1.92098 - A52 1.94055 0.00401 0.00000 0.00422 0.00392 1.94448 - A53 1.91533 -0.00425 0.00000 -0.00217 -0.00201 1.91332 - A54 1.90142 0.00028 0.00000 -0.00099 -0.00095 1.90047 - A55 1.87762 -0.00088 0.00000 0.00412 0.00403 1.88166 - A56 1.91918 -0.00029 0.00000 -0.00047 -0.00049 1.91870 - A57 1.90397 -0.00052 0.00000 -0.00204 -0.00199 1.90198 - A58 1.92007 0.00222 0.00000 0.00213 0.00214 1.92221 - A59 1.94454 0.00010 0.00000 -0.00349 -0.00346 1.94108 - A60 1.89839 -0.00066 0.00000 -0.00025 -0.00026 1.89813 - A61 1.91251 -0.00171 0.00000 -0.00095 -0.00095 1.91157 - A62 1.92395 -0.00207 0.00000 0.00228 0.00228 1.92623 - A63 1.87375 0.00153 0.00000 0.00150 0.00150 1.87524 - A64 1.91559 0.00038 0.00000 0.00145 0.00145 1.91704 - A65 1.91715 0.00074 0.00000 -0.00209 -0.00209 1.91505 - A66 1.92049 0.00114 0.00000 -0.00222 -0.00222 1.91827 - A67 1.92703 -0.00123 0.00000 0.00086 0.00086 1.92790 - A68 1.87308 0.00018 0.00000 -0.00029 -0.00029 1.87279 - A69 1.91009 0.00331 0.00000 -0.00154 -0.00154 1.90855 - A70 1.91820 -0.00147 0.00000 -0.00176 -0.00176 1.91644 - A71 1.91319 -0.00045 0.00000 0.00229 0.00229 1.91548 - A72 1.92194 -0.00031 0.00000 0.00037 0.00037 1.92231 - A73 1.97488 -0.01684 0.00000 0.00033 0.00045 1.97534 - A74 2.21802 0.00062 0.00000 0.00244 0.00204 2.22006 - A75 1.97821 0.01414 0.00000 -0.01443 -0.01447 1.96374 - A76 2.00375 0.08182 0.00000 0.02116 0.02147 2.02522 - A77 2.20539 0.00813 0.00000 -0.00696 -0.00722 2.19817 - A78 1.95381 -0.09203 0.00000 -0.00765 -0.00777 1.94604 - A79 1.88572 0.04381 0.00000 -0.00276 -0.00293 1.88279 - A80 1.90142 -0.03043 0.00000 -0.00531 -0.00538 1.89604 - A81 1.91829 0.00143 0.00000 0.00429 0.00445 1.92274 - A82 1.94082 -0.01489 0.00000 -0.00169 -0.00150 1.93932 - A83 1.91596 -0.00514 0.00000 0.00468 0.00455 1.92051 - A84 1.90154 0.00519 0.00000 0.00079 0.00077 1.90231 - A85 1.87710 -0.07206 0.00000 -0.01406 -0.01405 1.86305 - A86 1.91735 0.02983 0.00000 -0.00634 -0.00627 1.91107 - A87 1.89827 -0.02756 0.00000 0.02814 0.02799 1.92626 - A88 1.91407 0.01673 0.00000 0.00461 0.00445 1.91852 - A89 1.96126 0.10561 0.00000 -0.01298 -0.01278 1.94848 - A90 1.89559 -0.05245 0.00000 0.00070 0.00067 1.89626 - A91 1.91215 0.00243 0.00000 0.00010 0.00009 1.91224 - A92 1.91998 0.00188 0.00000 -0.00433 -0.00434 1.91565 - A93 1.87825 -0.00227 0.00000 0.00420 0.00420 1.88244 - A94 1.91333 -0.00016 0.00000 -0.00059 -0.00059 1.91274 - A95 1.91993 -0.00046 0.00000 0.00203 0.00202 1.92195 - A96 1.91994 -0.00143 0.00000 -0.00134 -0.00133 1.91860 - A97 1.91551 0.01965 0.00000 0.00006 -0.00004 1.91547 - A98 1.90513 -0.13263 0.00000 -0.03184 -0.03194 1.87319 - A99 1.87844 0.02232 0.00000 0.00531 0.00528 1.88372 - A100 1.92023 0.04246 0.00000 0.00336 0.00318 1.92341 - A101 1.92123 0.00477 0.00000 0.01041 0.01037 1.93160 - A102 1.92277 0.04150 0.00000 0.01230 0.01228 1.93506 - A103 2.97123 0.00693 0.00000 -0.08543 -0.08485 2.88638 - A104 2.99997 -0.00165 0.00000 0.04081 0.04086 3.04083 - A105 3.30866 0.01595 0.00000 0.05176 0.05234 3.36100 - A106 2.97076 -0.04505 0.00000 0.02216 0.02288 2.99364 - 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D90 0.42337 -0.00232 0.00000 0.00423 0.00426 0.42763 - D91 -1.12425 0.00246 0.00000 0.01591 0.01588 -1.10838 - D92 0.98574 0.00052 0.00000 0.01855 0.01852 1.00425 - D93 3.07758 0.00164 0.00000 0.01808 0.01804 3.09562 - D94 -0.70690 -0.00141 0.00000 0.01039 0.01034 -0.69657 - D95 -2.79784 -0.00341 0.00000 0.00561 0.00559 -2.79224 - D96 1.40481 -0.00211 0.00000 0.00744 0.00741 1.41222 - D97 2.88675 0.00401 0.00000 0.01688 0.01689 2.90364 - D98 0.79582 0.00202 0.00000 0.01211 0.01214 0.80796 - D99 -1.28472 0.00331 0.00000 0.01394 0.01396 -1.27076 - D100 -1.56262 0.00196 0.00000 0.00786 0.00791 -1.55471 - D101 0.52780 -0.00041 0.00000 0.00605 0.00610 0.53390 - D102 2.61316 0.00117 0.00000 0.00546 0.00552 2.61868 - D103 1.05295 0.00118 0.00000 0.00560 0.00555 1.05850 - D104 -3.13982 -0.00119 0.00000 0.00379 0.00374 -3.13608 - D105 -1.05446 0.00038 0.00000 0.00321 0.00315 -1.05130 - D106 0.84799 0.00211 0.00000 -0.00532 -0.00533 0.84266 - D107 2.93836 0.00250 0.00000 -0.00219 -0.00224 2.93612 - D108 -1.23806 0.00324 0.00000 -0.00336 -0.00340 -1.24147 - D109 -1.23838 -0.00123 0.00000 -0.00835 -0.00830 -1.24668 - D110 0.85199 -0.00083 0.00000 -0.00522 -0.00521 0.84678 - D111 2.95875 -0.00010 0.00000 -0.00640 -0.00637 2.95238 - D112 2.94001 -0.00136 0.00000 -0.00841 -0.00831 2.93170 - D113 -1.25281 -0.00096 0.00000 -0.00528 -0.00522 -1.25802 - D114 0.85395 -0.00023 0.00000 -0.00645 -0.00638 0.84757 - D115 -0.70316 0.01164 0.00000 -0.00564 -0.00589 -0.70905 - D116 1.40741 0.00191 0.00000 -0.01244 -0.01255 1.39486 - D117 -2.79348 -0.00941 0.00000 -0.01215 -0.01224 -2.80572 - D118 2.89222 0.01534 0.00000 0.01533 0.01505 2.90726 - D119 -1.28040 0.00562 0.00000 0.00854 0.00839 -1.27201 - D120 0.80189 -0.00570 0.00000 0.00883 0.00870 0.81060 - D121 2.56840 0.00386 0.00000 0.01582 0.01575 2.58416 - D122 -1.61033 0.00638 0.00000 0.01244 0.01237 -1.59795 - D123 0.48128 0.00437 0.00000 0.01086 0.01078 0.49206 - D124 -1.10285 -0.00508 0.00000 -0.01035 -0.01028 -1.11313 - D125 1.00161 -0.00255 0.00000 -0.01373 -0.01366 0.98794 - D126 3.09321 -0.00457 0.00000 -0.01531 -0.01525 3.07796 - D127 -0.58875 0.01284 0.00000 -0.01274 -0.01279 -0.60154 - D128 -2.67109 0.01847 0.00000 -0.00639 -0.00648 -2.67757 - D129 1.53951 0.08115 0.00000 -0.02036 -0.02051 1.51900 - D130 3.02549 0.01536 0.00000 -0.02217 -0.02222 3.00328 - D131 0.94315 0.02099 0.00000 -0.01582 -0.01591 0.92724 - D132 -1.12943 0.08367 0.00000 -0.02979 -0.02994 -1.15937 - D133 2.58732 0.00787 0.00000 -0.01464 -0.01470 2.57262 - D134 -1.59010 -0.01052 0.00000 -0.03032 -0.03026 -1.62035 - D135 0.49660 -0.02241 0.00000 -0.03040 -0.03041 0.46619 - D136 -1.09311 0.02395 0.00000 0.00530 0.00525 -1.08787 - D137 1.01265 0.00557 0.00000 -0.01038 -0.01031 1.00234 - D138 3.09935 -0.00632 0.00000 -0.01046 -0.01046 3.08888 - D139 0.82185 -0.03337 0.00000 0.00377 0.00364 0.82550 - D140 2.90629 -0.03048 0.00000 -0.00953 -0.00961 2.89668 - D141 -1.26675 -0.01539 0.00000 -0.01405 -0.01415 -1.28090 - D142 -1.26399 -0.01483 0.00000 0.01302 0.01294 -1.25105 - D143 0.82044 -0.01193 0.00000 -0.00028 -0.00031 0.82014 - D144 2.93059 0.00316 0.00000 -0.00479 -0.00485 2.92574 - D145 2.91365 -0.00828 0.00000 0.01003 0.00992 2.92357 - D146 -1.28510 -0.00538 0.00000 -0.00327 -0.00333 -1.28843 - D147 0.82504 0.00971 0.00000 -0.00779 -0.00787 0.81717 - Item Value Threshold Converged? - Maximum Force 0.132626 0.000015 NO - RMS Force 0.022167 0.000010 NO - Maximum Displacement 0.540744 0.000060 NO - RMS Displacement 0.081946 0.000040 NO - Predicted change in Energy=-3.150001D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 18:50:37 2022, MaxMem= 6039797760 cpu: 3.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.321216 42.098765 23.431698 - 2 8 0 37.130404 43.857912 23.196569 - 3 8 0 39.538541 43.674288 24.179108 - 4 6 0 37.844621 45.088173 23.339392 - 5 6 0 38.838926 44.889860 24.447174 - 6 6 0 35.981037 43.959547 22.353487 - 7 6 0 40.759128 43.561828 24.921258 - 8 1 0 38.327443 45.344520 22.391152 - 9 1 0 37.149636 45.887403 23.608948 - 10 1 0 39.539572 45.726068 24.471393 - 11 1 0 38.344527 44.814971 25.421203 - 12 1 0 36.252123 44.020217 21.294221 - 13 1 0 35.444782 43.018786 22.464390 - 14 1 0 35.345621 44.783535 22.675569 - 15 1 0 41.233759 42.624170 24.644863 - 16 1 0 41.413743 44.398161 24.670415 - 17 1 0 40.545018 43.576351 25.992071 - 18 8 0 39.716349 40.683269 24.144951 - 19 8 0 37.504899 41.559422 25.258198 - 20 6 0 39.251143 39.949892 25.281537 - 21 6 0 38.426770 40.889091 26.124124 - 22 6 0 40.742582 40.003243 23.409902 - 23 6 0 36.461816 42.244402 25.959160 - 24 1 0 38.659193 39.094689 24.941014 - 25 1 0 40.099248 39.583448 25.863709 - 26 1 0 37.881301 40.329252 26.886997 - 27 1 0 39.058091 41.635654 26.618970 - 28 1 0 41.624536 39.883003 24.041084 - 29 1 0 40.387731 39.024508 23.078242 - 30 1 0 40.989175 40.619442 22.548012 - 31 1 0 36.881730 43.010252 26.615394 - 32 1 0 35.821668 42.709274 25.212811 - 33 1 0 35.890706 41.526322 26.549051 - 34 8 0 37.102480 40.739094 22.375680 - 35 8 0 39.158726 42.089290 21.526166 - 36 6 0 37.705326 40.263251 21.166315 - 37 6 0 38.395759 41.426443 20.505365 - 38 6 0 36.166479 39.801809 22.929061 - 39 6 0 40.000089 43.102502 20.975606 - 40 1 0 38.419428 39.472309 21.418945 - 41 1 0 36.942131 39.853867 20.500965 - 42 1 0 39.068431 41.065074 19.724200 - 43 1 0 37.677965 42.119423 20.055964 - 44 1 0 35.333836 39.664482 22.236444 - 45 1 0 36.662070 38.842505 23.101404 - 46 1 0 35.805718 40.207835 23.872486 - 47 1 0 40.722495 42.651596 20.294464 - 48 1 0 39.359422 43.798655 20.437160 - 49 1 0 40.507204 43.600045 21.798509 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.137268 0.000000 - 3 O 2.126682 2.607340 0.000000 - 4 C 3.028568 1.429702 2.360838 0.000000 - 5 C 3.014868 2.355415 1.427913 1.501717 0.000000 - 6 C 3.178284 1.429042 4.008753 2.391391 3.662860 - 7 C 3.209791 4.028630 1.432923 3.650532 2.382352 - 8 H 3.408475 2.071618 2.730058 1.094527 2.166924 - 9 H 3.969609 2.071053 3.306029 1.092902 2.133405 - 10 H 3.965184 3.304432 2.072494 2.135695 1.091207 - 11 H 3.366964 2.709069 2.066307 2.158352 1.094884 - 12 H 3.541459 2.101582 4.386659 2.803445 4.170005 - 13 H 3.171119 2.020282 4.486513 3.287434 4.353455 - 14 H 4.078466 2.076937 4.590385 2.603549 3.918300 - 15 H 3.198551 4.522963 2.047789 4.388829 3.302674 - 16 H 4.047884 4.561916 2.069241 3.871223 2.630833 - 17 H 3.699198 4.421957 2.075915 4.076084 2.650049 - 18 O 2.111577 4.202963 2.996494 4.853398 4.307739 - 19 O 2.072044 3.110244 3.126146 4.031044 3.678207 - 20 C 2.984011 4.910931 3.894749 5.670288 5.026864 - 21 C 2.953575 4.366354 3.574415 5.072073 4.357544 - 22 C 3.202296 5.286947 3.939285 5.853175 5.345921 - 23 C 3.141121 3.268384 3.831370 4.106382 3.864609 - 24 H 3.378866 5.297979 4.725091 6.257042 5.818951 - 25 H 3.924652 5.847967 4.459512 6.462006 5.634979 - 26 H 3.906890 5.160867 4.611765 5.935839 5.260126 - 27 H 3.303961 4.513008 3.215554 4.914065 3.918493 - 28 H 4.024038 6.058905 4.329465 6.471006 5.743966 - 29 H 3.721085 5.829749 4.853193 6.580550 6.218933 - 30 H 3.176052 5.079215 3.754584 5.521237 5.144595 - 31 H 3.610934 3.531109 3.665388 3.997137 3.473430 - 32 H 3.129348 2.664093 3.976800 3.641593 3.800658 - 33 H 3.994115 4.267587 4.851503 5.177497 4.941991 - 34 O 2.109312 3.225161 4.219255 4.515972 4.953301 - 35 O 2.081482 3.167390 3.113612 3.742721 4.059280 - 36 C 2.979999 4.168220 4.906402 5.293538 5.783996 - 37 C 3.003498 3.841320 4.455912 4.663017 5.265883 - 38 C 3.189285 4.177641 5.284838 5.561490 5.944317 - 39 C 3.139824 3.706536 3.286699 3.765158 4.073663 - 40 H 3.310452 4.904594 5.150490 5.962923 6.220612 - 41 H 3.940893 4.830538 5.904718 6.022384 6.673202 - 42 H 3.920764 4.859345 5.184131 5.545507 6.081788 - 43 H 3.436536 3.631193 4.783269 4.429689 5.320327 - 44 H 4.034700 4.662011 6.126339 6.077578 6.669150 - 45 H 3.669480 5.038125 5.725527 6.361087 6.566605 - 46 H 3.177678 3.941411 5.103360 5.315921 5.608206 - 47 H 3.989237 4.772896 4.187853 4.846716 5.079633 - 48 H 3.596493 3.547727 3.748297 3.518583 4.188300 - 49 H 3.114433 3.663856 2.571201 3.417337 3.385587 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.438914 0.000000 - 8 H 2.724921 3.936054 0.000000 - 9 H 2.580395 4.489866 1.779039 0.000000 - 10 H 4.502143 2.524605 2.437671 2.545906 0.000000 - 11 H 3.965945 2.765974 3.076024 2.421187 1.777742 - 12 H 1.095086 5.803328 2.695179 3.106425 4.879720 - 13 H 1.088531 5.879912 3.704611 3.527819 5.303277 - 14 H 1.089241 5.986798 3.047435 2.311751 4.658602 - 15 H 5.884278 1.086679 4.574515 5.329341 3.538662 - 16 H 5.922401 1.091281 3.951693 4.639737 2.305529 - 17 H 5.849450 1.092105 4.583740 4.748564 2.818628 - 18 O 5.281657 3.158503 5.170312 5.827378 5.056444 - 19 O 4.064493 3.835774 4.819076 4.645176 4.703179 - 20 C 5.945116 3.930636 6.189471 6.516742 5.839839 - 21 C 5.443071 3.745705 5.813415 5.739365 5.231271 - 22 C 6.280181 3.866264 5.949789 6.897262 5.943460 - 23 C 4.021660 4.612997 5.081533 4.389539 4.879347 - 24 H 6.126554 4.936137 6.758124 7.084782 6.706027 - 25 H 6.959280 4.141396 6.956141 7.316011 6.323255 - 26 H 6.110873 4.753480 6.750154 6.494150 6.140898 - 27 H 5.750051 3.079919 5.671329 5.547955 4.644932 - 28 H 7.163469 3.880385 6.589481 7.500953 6.218814 - 29 H 6.655737 4.911406 6.682771 7.606986 6.897184 - 30 H 6.022922 3.787196 5.425475 6.604473 5.646093 - 31 H 4.458280 4.267147 5.038165 4.169951 4.363085 - 32 H 3.124790 5.019000 4.602737 3.799523 4.844951 - 33 H 4.850928 5.522185 6.148532 5.408155 5.938750 - 34 O 3.410197 5.274360 4.765576 5.294172 5.933071 - 35 O 3.778893 4.031911 3.469259 4.774944 4.695270 - 36 C 4.247959 5.857126 5.263702 6.156813 6.643069 - 37 C 3.957658 5.444768 4.348814 5.575412 5.960240 - 38 C 4.201483 6.260912 5.973337 6.201879 6.989519 - 39 C 4.334266 4.044167 3.134989 4.776531 4.394963 - 40 H 5.191766 5.870653 5.952857 6.896515 7.048522 - 41 H 4.605665 6.917906 5.969854 6.790153 7.549419 - 42 H 4.982281 6.008465 5.096602 6.482893 6.669534 - 43 H 3.397680 5.936765 4.034374 5.205814 5.997456 - 44 H 4.345130 7.199398 6.422495 6.626134 7.708828 - 45 H 5.216062 6.509206 6.749379 7.079966 7.585534 - 46 H 4.051350 6.073340 5.910920 5.842351 6.689637 - 47 H 5.332143 4.715622 4.169438 5.849922 5.319627 - 48 H 3.887375 4.703446 2.696806 4.393889 4.474641 - 49 H 4.574214 3.133127 2.854080 4.447804 3.549731 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.694866 0.000000 - 13 H 4.514150 1.738954 0.000000 - 14 H 4.066071 1.820033 1.780104 0.000000 - 15 H 3.708096 6.163801 6.198584 6.573518 0.000000 - 16 H 3.187083 6.179308 6.511353 6.399221 1.783281 - 17 H 2.588867 6.379323 6.226381 6.284124 1.787731 - 18 O 4.536703 5.591310 5.150263 6.170456 2.513869 - 19 O 3.366028 4.830950 3.765527 4.661262 3.926100 - 20 C 4.950803 6.438971 5.642943 6.738566 3.389378 - 21 C 3.989160 6.153130 5.178948 6.045884 3.616338 - 22 C 5.740098 6.385641 6.168807 7.246904 2.938646 - 23 C 3.231381 4.995913 3.721216 4.298263 4.964176 - 24 H 5.749020 6.584369 5.644877 6.962397 4.378737 - 25 H 5.535675 7.440801 6.709767 7.733183 3.466799 - 26 H 4.741815 6.896129 5.720985 6.633735 4.640344 - 27 H 3.471581 6.473990 5.677111 6.264344 3.099644 - 28 H 6.081734 7.316052 7.106930 8.081127 2.833946 - 29 H 6.572184 6.726299 6.384655 7.664947 4.015922 - 30 H 5.731653 5.964639 6.041865 7.014673 2.911278 - 31 H 2.612063 5.452643 4.392690 4.585454 4.792933 - 32 H 3.292750 4.154420 2.791354 3.311612 5.442475 - 33 H 4.255407 5.827810 4.371584 5.090228 5.777493 - 34 O 5.237429 3.557869 2.820075 4.419727 5.076432 - 35 O 4.823233 3.497231 3.941778 4.808311 3.783930 - 36 C 6.263450 4.030255 3.793156 5.317803 5.488540 - 37 C 5.970780 3.456173 3.883504 5.028239 5.159868 - 38 C 6.007200 4.524931 3.329520 5.055261 6.048721 - 39 C 5.043488 3.871816 4.793152 5.232572 3.900537 - 40 H 6.675906 5.039468 4.745416 6.263906 5.316130 - 41 H 7.126570 4.296957 4.014200 5.619552 6.577578 - 42 H 6.858689 4.373720 4.945347 6.032979 5.597531 - 43 H 6.041198 2.679426 3.405360 4.404503 5.827215 - 44 H 6.762728 4.550106 3.363870 5.137867 7.026331 - 45 H 6.624385 5.499334 4.396464 6.100018 6.130546 - 46 H 5.483592 4.623958 3.164562 4.751982 5.991566 - 47 H 6.051313 4.780886 5.718188 6.255046 4.380424 - 48 H 5.186868 3.230936 4.476859 4.700112 4.753663 - 49 H 4.390573 4.305411 5.139005 5.367664 3.095471 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.782365 0.000000 - 18 O 4.117970 3.531072 0.000000 - 19 O 4.866517 3.721411 2.626304 0.000000 - 20 C 4.983713 3.915377 1.430414 2.374973 0.000000 - 21 C 4.832064 3.424293 2.371181 1.431439 1.507195 - 22 C 4.621110 4.412905 1.433836 4.039862 2.393795 - 23 C 5.551677 4.295080 4.039861 1.431282 3.674819 - 24 H 5.982273 4.974571 2.067579 2.740057 1.094410 - 25 H 5.131599 4.019760 2.076137 3.316891 1.092011 - 26 H 5.826440 4.294175 3.318365 2.075568 2.144268 - 27 H 4.120365 2.523938 2.731504 2.066377 2.160507 - 28 H 4.563676 4.314224 2.071809 4.611199 2.678841 - 29 H 5.697706 5.406885 2.083293 4.414602 2.646256 - 30 H 4.354718 4.560935 2.043128 4.513186 3.307749 - 31 H 5.123316 3.758814 4.421877 2.082121 4.093787 - 32 H 5.866671 4.865091 4.518137 2.038992 4.402296 - 33 H 6.502359 5.116197 4.596301 2.067128 3.922278 - 34 O 6.102587 5.742768 3.156858 3.023870 3.699135 - 35 O 4.505806 4.906879 3.024214 4.116305 4.323005 - 36 C 6.567234 6.506029 3.618412 4.296945 4.407130 - 37 C 5.940285 6.272589 3.942443 4.837431 5.071854 - 38 C 7.189752 6.542232 3.854470 3.210211 3.882167 - 39 C 4.162783 5.068175 3.997242 5.191114 5.388961 - 40 H 6.618308 6.501906 3.252621 4.464558 3.979881 - 41 H 7.617757 7.549167 4.654334 5.084967 5.309861 - 42 H 6.408978 6.911804 4.484263 5.771841 5.671067 - 43 H 6.359390 6.751296 4.789297 5.235150 5.872679 - 44 H 8.080668 7.520896 4.887407 4.175561 4.969843 - 45 H 7.476998 6.770712 3.715646 3.569840 3.561262 - 46 H 7.045954 6.188741 3.948837 2.575695 3.731342 - 47 H 4.762065 5.774894 4.439920 6.015350 5.859606 - 48 H 4.743426 5.684373 4.856000 5.629905 6.188108 - 49 H 3.115549 4.193799 3.826071 5.014721 5.199306 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676236 0.000000 - 23 C 2.392724 5.463192 0.000000 - 24 H 2.161862 2.740490 3.973132 0.000000 - 25 H 2.137686 2.571240 4.507849 1.778766 0.000000 - 26 H 1.092215 4.514798 2.558049 2.432306 2.553945 - 27 H 1.095809 3.974971 2.747101 3.071020 2.421979 - 28 H 3.946767 1.091189 5.992403 3.197589 2.395453 - 29 H 4.074239 1.092629 5.837826 2.542182 2.855601 - 30 H 4.407629 1.087825 5.896897 3.671531 3.585958 - 31 H 2.669798 5.850082 1.092473 4.614602 4.760298 - 32 H 3.306073 5.898176 1.087628 4.603330 5.337804 - 33 H 2.649199 5.976180 1.090769 4.020342 4.685754 - 34 O 3.978325 3.855053 3.939255 3.421748 4.741570 - 35 O 4.808061 3.226244 5.191225 4.569284 5.096872 - 36 C 5.048963 3.784998 5.333164 4.064942 5.315873 - 37 C 5.644480 3.996175 5.844063 5.018113 5.916955 - 38 C 4.061960 4.605703 3.903202 3.280487 4.911875 - 39 C 5.820803 4.010299 6.171833 5.795259 6.023879 - 40 H 4.913861 3.105293 5.668360 3.550360 4.752902 - 41 H 5.907262 4.788282 5.978064 4.820652 6.228927 - 42 H 6.434417 4.185053 6.860028 5.591515 6.399325 - 43 H 6.236745 5.011885 6.028462 5.828854 6.784076 - 44 H 5.116636 5.544934 4.667648 4.324044 5.989388 - 45 H 4.054567 4.253594 4.447445 2.726951 4.471411 - 46 H 3.521917 4.962707 2.988692 3.243943 4.773806 - 47 H 6.508588 4.089026 7.099858 6.204775 6.388933 - 48 H 6.455769 5.015524 6.426843 6.549986 6.911060 - 49 H 5.512569 3.948288 5.959358 5.795577 5.729339 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778584 0.000000 - 28 H 4.723364 4.037811 0.000000 - 29 H 4.742485 4.595952 1.787111 0.000000 - 30 H 5.345080 4.618925 1.781934 1.785131 0.000000 - 31 H 2.874138 2.574117 6.237063 6.378842 6.255450 - 32 H 3.565038 3.688412 6.560033 6.243622 6.178323 - 33 H 2.347265 3.170043 6.470488 6.207159 6.544091 - 34 O 4.596359 4.757494 4.894431 3.771773 3.892353 - 35 O 5.785159 5.113958 4.156048 3.648599 2.560305 - 36 C 5.723769 5.783158 4.875356 3.519268 3.580450 - 37 C 6.495670 6.152936 5.030758 4.044372 3.398451 - 38 C 4.345580 5.033869 5.570779 4.294813 4.906334 - 39 C 6.864745 5.906485 4.732986 4.604496 3.101023 - 40 H 5.560893 5.668176 4.161371 2.613046 3.032211 - 41 H 6.472204 6.714316 5.870111 4.382049 4.599464 - 42 H 7.297696 6.918347 5.154266 4.141746 3.444091 - 43 H 7.064635 6.723974 6.038061 5.104459 4.407308 - 44 H 5.344075 6.079649 6.548083 5.163336 5.743856 - 45 H 4.245898 5.090763 5.156715 3.730176 4.710370 - 46 H 3.661975 4.489964 5.830316 4.798534 5.365806 - 47 H 7.545010 6.618290 4.745098 4.584458 3.046186 - 48 H 7.471412 6.556230 5.783714 5.552046 4.149601 - 49 H 6.594404 5.403296 4.482630 4.752634 3.110956 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783693 0.000000 - 33 H 1.785659 1.785967 0.000000 - 34 O 4.814775 3.683938 4.416464 0.000000 - 35 O 5.650940 5.011156 6.018826 2.602470 0.000000 - 36 C 6.157660 5.089727 5.819110 1.432625 2.361416 - 37 C 6.491008 5.516489 6.543043 2.375520 1.436496 - 38 C 4.939103 3.713187 4.019244 1.435559 4.019232 - 39 C 6.445143 5.963869 7.101736 3.992748 1.427447 - 40 H 6.471834 5.623142 6.077121 2.062630 2.721515 - 41 H 6.881326 5.622301 6.362542 2.079397 3.310807 - 42 H 7.486917 6.585568 7.542498 3.316862 2.074669 - 43 H 6.667359 5.512425 6.760639 2.759995 2.086877 - 44 H 5.724103 4.285732 4.730236 2.074194 4.584100 - 45 H 5.455867 4.485111 4.436682 2.077904 4.388197 - 46 H 4.066311 2.837944 2.984901 2.050428 4.504193 - 47 H 7.405016 6.943456 7.983251 4.592781 2.068490 - 48 H 6.703067 6.042292 7.385845 4.267617 2.036699 - 49 H 6.057581 5.865592 6.941184 4.484452 2.043268 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.505513 0.000000 - 38 C 2.385005 3.671978 0.000000 - 39 C 3.655634 2.367314 5.422833 0.000000 - 40 H 1.095150 2.157273 2.732179 3.984136 0.000000 - 41 H 1.092131 2.141506 2.549508 4.486649 1.780640 - 42 H 2.140250 1.092380 4.504253 2.566149 2.414594 - 43 H 2.163101 1.094263 3.988810 2.684110 3.068338 - 44 H 2.669768 3.934020 1.091729 5.931577 3.197829 - 45 H 2.617531 4.052386 1.093425 5.814547 2.513092 - 46 H 3.306802 4.419369 1.088603 5.862060 3.659555 - 47 H 3.945584 2.638026 5.984954 1.090478 4.083680 - 48 H 3.970741 2.561384 5.690275 1.088580 4.534838 - 49 H 4.402771 3.294688 5.877639 1.087145 4.641237 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.567398 0.000000 - 43 H 2.423266 1.776264 0.000000 - 44 H 2.373682 4.713833 4.034373 0.000000 - 45 H 2.804206 4.704879 4.587476 1.785499 0.000000 - 46 H 3.575455 5.346814 4.661042 1.787327 1.786625 - 47 H 4.707556 2.361818 3.099880 6.460014 6.234993 - 48 H 4.626955 2.839974 2.406746 6.044348 6.239978 - 49 H 5.331718 3.577556 3.637760 6.514920 6.254341 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.553542 0.000000 - 48 H 6.109358 1.787198 0.000000 - 49 H 6.157308 1.791106 1.791681 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3659889 0.3575028 0.3154350 - Leave Link 202 at Wed May 18 18:50:37 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2034.3216238523 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2943 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.16D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 256 - GePol: Fraction of low-weight points (<1% of avg) = 8.70% - GePol: Cavity surface area = 370.076 Ang**2 - GePol: Cavity volume = 440.615 Ang**3 - Leave Link 301 at Wed May 18 18:50:38 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50936 LenP2D= 108076. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.22D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 18:50:39 2022, MaxMem= 6039797760 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 18:50:39 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.169952 0.176821 -0.052844 - Rot= 0.999999 -0.000662 -0.000402 0.000775 Ang= -0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87688794039 - Leave Link 401 at Wed May 18 18:50:43 2022, MaxMem= 6039797760 cpu: 113.1 elap: 4.1 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25983747. - Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 462. - Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2780 462. - Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 627. - Iteration 1 A^-1*A deviation from orthogonality is 4.62D-12 for 2227 2035. - E= -1126.61847899397 - DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.61847899397 IErMin= 1 ErrMin= 4.04D-03 - ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-02 BMatP= 1.43D-02 - IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.699 Goal= None Shift= 0.000 - GapD= 0.699 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.96D-04 MaxDP=1.41D-02 OVMax= 1.96D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.95D-04 CP: 9.99D-01 - E= -1126.63548714927 Delta-E= -0.017008155297 Rises=F Damp=F - DIIS: error= 5.88D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63548714927 IErMin= 2 ErrMin= 5.88D-04 - ErrMax= 5.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 1.43D-02 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 - Coeff-Com: -0.145D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.144D+00 0.114D+01 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=5.05D-05 MaxDP=4.52D-03 DE=-1.70D-02 OVMax= 6.86D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.10D-05 CP: 9.98D-01 1.20D+00 - E= -1126.63667373141 Delta-E= -0.001186582138 Rises=F Damp=F - DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63667373141 IErMin= 3 ErrMin= 3.40D-04 - ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 5.37D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 - Coeff-Com: -0.615D-01 0.344D+00 0.717D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.613D-01 0.343D+00 0.718D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=1.19D-03 DE=-1.19D-03 OVMax= 1.92D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.23D-05 CP: 9.98D-01 1.23D+00 1.12D+00 - E= -1126.63676590328 Delta-E= -0.000092171869 Rises=F Damp=F - DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63676590328 IErMin= 4 ErrMin= 1.85D-04 - ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 1.14D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 - Coeff-Com: 0.101D-01-0.149D+00 0.320D+00 0.819D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.101D-01-0.149D+00 0.320D+00 0.819D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.42D-06 MaxDP=5.42D-04 DE=-9.22D-05 OVMax= 1.21D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.96D-06 CP: 9.98D-01 1.25D+00 1.34D+00 1.05D+00 - E= -1126.63679596529 Delta-E= -0.000030062009 Rises=F Damp=F - DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63679596529 IErMin= 5 ErrMin= 1.11D-05 - ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 3.11D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.337D-02-0.327D-01 0.234D-01 0.116D+00 0.890D+00 - Coeff: 0.337D-02-0.327D-01 0.234D-01 0.116D+00 0.890D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.00D-06 MaxDP=1.42D-04 DE=-3.01D-05 OVMax= 2.10D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 8.35D-07 CP: 9.98D-01 1.25D+00 1.38D+00 1.12D+00 1.26D+00 - E= -1126.63679648935 Delta-E= -0.000000524065 Rises=F Damp=F - DIIS: error= 4.56D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63679648935 IErMin= 6 ErrMin= 4.56D-06 - ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 3.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.789D-05 0.489D-02-0.244D-01-0.456D-01 0.247D+00 0.818D+00 - Coeff: 0.789D-05 0.489D-02-0.244D-01-0.456D-01 0.247D+00 0.818D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=7.45D-07 MaxDP=5.19D-05 DE=-5.24D-07 OVMax= 7.95D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.63D-07 CP: 9.98D-01 1.25D+00 1.39D+00 1.15D+00 1.38D+00 - CP: 1.12D+00 - E= -1126.63679656045 Delta-E= -0.000000071095 Rises=F Damp=F - DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63679656045 IErMin= 7 ErrMin= 2.21D-06 - ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 5.58D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.265D-03 0.426D-02-0.102D-01-0.245D-01 0.969D-02 0.282D+00 - Coeff-Com: 0.739D+00 - Coeff: -0.265D-03 0.426D-02-0.102D-01-0.245D-01 0.969D-02 0.282D+00 - Coeff: 0.739D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.16D-07 MaxDP=1.45D-05 DE=-7.11D-08 OVMax= 2.32D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 9.24D-08 CP: 9.98D-01 1.25D+00 1.39D+00 1.16D+00 1.41D+00 - CP: 1.22D+00 1.13D+00 - E= -1126.63679656707 Delta-E= -0.000000006627 Rises=F Damp=F - DIIS: error= 1.01D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63679656707 IErMin= 8 ErrMin= 1.01D-06 - ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 6.73D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.931D-04 0.961D-03-0.831D-03-0.348D-02-0.264D-01 0.855D-02 - Coeff-Com: 0.286D+00 0.735D+00 - Coeff: -0.931D-04 0.961D-03-0.831D-03-0.348D-02-0.264D-01 0.855D-02 - Coeff: 0.286D+00 0.735D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=7.53D-08 MaxDP=5.33D-06 DE=-6.63D-09 OVMax= 8.57D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.98D-08 CP: 9.98D-01 1.25D+00 1.39D+00 1.16D+00 1.42D+00 - CP: 1.25D+00 1.26D+00 1.09D+00 - E= -1126.63679656813 Delta-E= -0.000000001058 Rises=F Damp=F - DIIS: error= 1.82D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63679656813 IErMin= 9 ErrMin= 1.82D-07 - ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 9.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-04-0.376D-03 0.128D-02 0.268D-02-0.839D-02-0.383D-01 - Coeff-Com: -0.323D-01 0.174D+00 0.902D+00 - Coeff: 0.157D-04-0.376D-03 0.128D-02 0.268D-02-0.839D-02-0.383D-01 - Coeff: -0.323D-01 0.174D+00 0.902D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.03D-08 MaxDP=2.20D-06 DE=-1.06D-09 OVMax= 3.81D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.04D-08 CP: 9.98D-01 1.25D+00 1.39D+00 1.16D+00 1.42D+00 - CP: 1.27D+00 1.32D+00 1.23D+00 1.23D+00 - E= -1126.63679656825 Delta-E= -0.000000000121 Rises=F Damp=F - DIIS: error= 5.14D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63679656825 IErMin=10 ErrMin= 5.14D-08 - ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 6.55D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.975D-05-0.148D-03 0.348D-03 0.823D-03-0.319D-03-0.887D-02 - Coeff-Com: -0.242D-01-0.696D-02 0.175D+00 0.864D+00 - Coeff: 0.975D-05-0.148D-03 0.348D-03 0.823D-03-0.319D-03-0.887D-02 - Coeff: -0.242D-01-0.696D-02 0.175D+00 0.864D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=6.50D-09 MaxDP=4.83D-07 DE=-1.21D-10 OVMax= 9.44D-07 - - Error on total polarization charges = 0.01900 - SCF Done: E(RwB97X) = -1126.63679657 A.U. after 10 cycles - NFock= 10 Conv=0.65D-08 -V/T= 2.0043 - KE= 1.121844085474D+03 PE=-6.670463220675D+03 EE= 2.387660714781D+03 - Leave Link 502 at Wed May 18 18:59:40 2022, MaxMem= 6039797760 cpu: 14858.0 elap: 536.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50936 LenP2D= 108076. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 201 - Leave Link 701 at Wed May 18 18:59:47 2022, MaxMem= 6039797760 cpu: 202.9 elap: 7.4 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 18:59:48 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 19:03:02 2022, MaxMem= 6039797760 cpu: 5431.7 elap: 194.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45032341D+02 1.59018399D+02 8.86786468D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000923414 0.001698842 0.000689104 - 2 8 0.000761591 -0.001380032 -0.002362959 - 3 8 0.002273776 -0.002396404 -0.000939411 - 4 6 -0.002585540 0.001037259 0.000894475 - 5 6 0.001118842 0.000714924 -0.000308052 - 6 6 -0.002715272 -0.013628683 -0.001083907 - 7 6 -0.000203356 0.001683251 0.000244704 - 8 1 0.000468207 -0.000535848 0.000363009 - 9 1 0.000029294 -0.000276087 -0.000599859 - 10 1 0.000304891 0.000238234 0.000022901 - 11 1 -0.000059237 -0.000266788 -0.000055715 - 12 1 0.106997253 -0.052508469 -0.024344102 - 13 1 -0.003181320 0.000338905 0.001814924 - 14 1 0.001432002 0.001558797 -0.002288847 - 15 1 -0.000728613 -0.000019189 -0.000111949 - 16 1 0.000013052 -0.000269233 -0.000163015 - 17 1 0.000590897 -0.000501605 0.000368242 - 18 8 -0.000107025 -0.000856464 -0.001259403 - 19 8 0.000980302 -0.000275562 -0.000026119 - 20 6 -0.000417914 -0.000065328 0.000265490 - 21 6 0.001215695 0.001077155 0.000754665 - 22 6 -0.000063476 0.000963893 0.000974007 - 23 6 -0.000691283 -0.000359399 0.000284643 - 24 1 -0.000105722 0.000021929 -0.000211440 - 25 1 0.000047101 -0.000087062 -0.000106410 - 26 1 -0.000178347 -0.000263885 -0.000532879 - 27 1 -0.000778623 -0.000426159 -0.000242218 - 28 1 -0.000074164 -0.000503787 0.000282086 - 29 1 -0.000332420 0.000113780 0.000169183 - 30 1 -0.000343310 -0.000519719 0.000179911 - 31 1 0.000298951 0.000141509 -0.000138609 - 32 1 -0.000068378 -0.000092580 0.000627997 - 33 1 0.000018264 0.000353819 -0.000142985 - 34 8 -0.001843767 0.000975108 0.000158175 - 35 8 -0.003035777 -0.001425323 -0.003472136 - 36 6 -0.000110134 -0.001091041 0.000791184 - 37 6 0.001747351 -0.003814759 0.004638348 - 38 6 0.000594327 -0.000247327 -0.000033394 - 39 6 -0.001729741 0.000571764 0.000208767 - 40 1 -0.000628297 -0.000131838 -0.000523696 - 41 1 -0.000124085 0.000205132 0.000585938 - 42 1 -0.000335886 -0.000085052 -0.000054881 - 43 1 -0.001071403 0.161857495 -0.086618870 - 44 1 0.000610223 0.000543341 0.000407912 - 45 1 -0.000552234 0.000785611 0.000279267 - 46 1 0.000610831 0.000273075 -0.001082550 - 47 1 0.000406961 0.000590972 0.000192301 - 48 1 -0.099725732 -0.093743403 0.111905288 - 49 1 0.000347832 0.000026231 -0.000399115 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.161857495 RMS 0.023343589 - Leave Link 716 at Wed May 18 19:03:02 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.255449983 RMS 0.036666670 - Search for a local minimum. - Step number 2 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .36667D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 1 - ITU= 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.01056 -0.00380 0.00027 0.00067 0.00195 - Eigenvalues --- 0.00218 0.00278 0.00338 0.00383 0.00446 - Eigenvalues --- 0.00601 0.00649 0.00734 0.00928 0.01056 - Eigenvalues --- 0.01147 0.01600 0.02068 0.02166 0.02356 - Eigenvalues --- 0.02487 0.02936 0.03059 0.03323 0.03540 - Eigenvalues --- 0.03963 0.04141 0.04333 0.04501 0.04605 - Eigenvalues --- 0.04729 0.04795 0.05081 0.05275 0.05458 - Eigenvalues --- 0.05522 0.05679 0.06055 0.06165 0.06212 - Eigenvalues --- 0.06260 0.06281 0.06300 0.06324 0.06363 - Eigenvalues --- 0.06386 0.06481 0.06532 0.06596 0.06785 - Eigenvalues --- 0.07244 0.07462 0.07649 0.08129 0.08254 - Eigenvalues --- 0.08327 0.08422 0.08507 0.08898 0.08923 - Eigenvalues --- 0.09068 0.10204 0.10897 0.11550 0.11895 - Eigenvalues --- 0.12126 0.12385 0.12591 0.13235 0.13405 - Eigenvalues --- 0.13551 0.13607 0.13702 0.15076 0.15747 - Eigenvalues --- 0.17290 0.17777 0.17960 0.18305 0.18681 - Eigenvalues --- 0.18757 0.19012 0.19135 0.19145 0.19370 - Eigenvalues --- 0.19627 0.19851 0.20171 0.20910 0.22399 - Eigenvalues --- 0.24439 0.25181 0.27737 0.28009 0.28061 - Eigenvalues --- 0.29445 0.29922 0.30682 0.30999 0.31933 - Eigenvalues --- 0.32114 0.32681 0.33496 0.33775 0.33939 - Eigenvalues --- 0.34001 0.34019 0.34098 0.34180 0.34262 - Eigenvalues --- 0.34318 0.34339 0.34401 0.34465 0.34506 - Eigenvalues --- 0.34556 0.34668 0.34675 0.34950 0.35022 - Eigenvalues --- 0.35086 0.35426 0.35515 0.35554 0.35659 - Eigenvalues --- 0.35701 0.35831 0.35984 0.36117 0.36265 - Eigenvalues --- 0.36351 0.37126 0.37687 0.37897 0.38090 - Eigenvalues --- 5.35688 7.06069 11.11062 22.13341 55.15890 - Eigenvalues --- 152.64304 - Eigenvalue 1 is -1.06D-02 should be greater than 0.000000 Eigenvector: - D55 D2 D57 D56 D4 - 1 -0.33886 0.30000 -0.29569 -0.27135 0.26679 - D6 D8 D53 D52 D54 - 1 0.23791 0.22418 -0.18736 -0.18267 -0.16381 - Eigenvalue 2 is -3.80D-03 should be greater than 0.000000 Eigenvector: - D134 D135 D133 D41 D45 - 1 -0.31397 -0.27601 -0.25825 -0.19195 -0.17046 - D48 D43 D130 D129 D131 - 1 0.16942 -0.15728 -0.15056 0.14523 -0.13985 - RFO step: Lambda=-1.05812063D-02 EMin=-1.05619331D-02 - I= 1 Eig= -1.06D-02 Dot1= -1.38D-04 - I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F - I= 2 Eig= -3.80D-03 Dot1= -1.36D-04 - I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F - Mixed 2 eigenvectors in step. Raw Step.Grad= 2.74D-04. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.25D-03. - Quartic linear search produced a step of -0.49031. - Iteration 1 RMS(Cart)= 0.07069910 RMS(Int)= 0.00354054 - Iteration 2 RMS(Cart)= 0.00730464 RMS(Int)= 0.00148578 - Iteration 3 RMS(Cart)= 0.00003214 RMS(Int)= 0.00148567 - Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00148567 - ITry= 1 IFail=0 DXMaxC= 3.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.03885 -0.13359 -0.03475 0.06842 0.03505 4.07391 - R2 4.01885 0.01461 -0.02990 -0.09415 -0.12494 3.89391 - R3 3.99030 0.00203 -0.00770 0.00716 -0.00055 3.98975 - R4 3.91560 -0.00037 0.01265 0.04041 0.05308 3.96868 - R5 3.98602 0.00531 -0.01634 -0.02934 -0.04636 3.93966 - R6 3.93343 -0.11517 0.01419 0.03661 0.05032 3.98375 - R7 2.70174 -0.02068 0.00018 0.01790 0.01837 2.72011 - R8 2.70050 -0.06841 0.00071 -0.00372 -0.00300 2.69750 - R9 2.69836 0.02480 0.00239 -0.00018 -0.00008 2.69829 - R10 2.70783 -0.00417 -0.00034 0.00284 0.00250 2.71033 - R11 2.83783 0.01370 0.00538 0.00029 0.00680 2.84463 - R12 2.06836 0.00084 0.00014 0.00015 0.00029 2.06865 - R13 2.06529 -0.00038 -0.00045 -0.00004 -0.00048 2.06480 - R14 2.06208 0.00067 0.00053 0.00131 0.00184 2.06392 - R15 2.06903 -0.00168 -0.00082 -0.00124 -0.00206 2.06697 - R16 2.06941 0.04707 -0.00444 -0.01150 -0.01593 2.05348 - R17 2.05703 0.00317 -0.00108 0.00249 0.00141 2.05843 - R18 2.05837 -0.00092 0.00161 -0.00258 -0.00097 2.05740 - R19 2.05353 -0.00117 0.00131 0.00023 0.00154 2.05507 - R20 2.06222 0.00167 -0.00025 -0.00051 -0.00076 2.06146 - R21 2.06378 -0.00166 -0.00006 -0.00076 -0.00082 2.06296 - R22 2.70309 -0.00202 0.00151 -0.00003 0.00155 2.70464 - R23 2.70956 -0.00188 -0.00063 0.00017 -0.00046 2.70909 - R24 2.70503 0.00083 -0.00155 -0.00127 -0.00269 2.70234 - R25 2.70473 0.00126 0.00024 0.00053 0.00076 2.70549 - R26 2.84819 -0.00072 0.00011 -0.00103 -0.00112 2.84706 - R27 2.06814 -0.00213 0.00045 0.00010 0.00055 2.06868 - R28 2.06360 0.00115 -0.00021 -0.00012 -0.00033 2.06328 - R29 2.06399 -0.00124 0.00029 0.00031 0.00060 2.06459 - R30 2.07078 0.00155 0.00024 0.00002 0.00026 2.07104 - R31 2.06205 0.00083 -0.00039 -0.00010 -0.00049 2.06156 - R32 2.06477 -0.00099 0.00009 0.00016 0.00025 2.06502 - R33 2.05569 -0.00034 -0.00033 -0.00106 -0.00139 2.05430 - R34 2.06447 0.00167 0.00001 0.00047 0.00048 2.06496 - R35 2.05532 -0.00099 0.00013 -0.00170 -0.00157 2.05375 - R36 2.06125 -0.00118 0.00004 -0.00007 -0.00003 2.06122 - R37 2.70727 0.02562 0.00065 -0.00181 -0.00086 2.70641 - R38 2.71281 0.00321 -0.00152 -0.00147 -0.00299 2.70983 - R39 2.71458 -0.03988 -0.00502 -0.00275 -0.00724 2.70735 - R40 2.69748 -0.17251 0.00146 -0.00034 0.00112 2.69861 - R41 2.84501 0.05757 0.00285 0.00145 0.00513 2.85013 - R42 2.06953 0.00091 -0.00061 -0.00012 -0.00072 2.06881 - R43 2.06383 -0.00035 0.00015 0.00020 0.00035 2.06418 - R44 2.06430 -0.00041 0.00020 0.00030 0.00050 2.06480 - R45 2.06786 0.13801 0.00266 0.00146 0.00412 2.07198 - R46 2.06307 -0.00256 0.00015 0.00018 0.00033 2.06340 - R47 2.06627 0.00058 -0.00009 0.00023 0.00014 2.06641 - R48 2.05716 0.00052 -0.00016 -0.00116 -0.00132 2.05584 - R49 2.06071 0.00035 0.00030 0.00056 0.00086 2.06156 - R50 2.05712 -0.05594 0.00459 0.00024 0.00483 2.06195 - R51 2.05441 -0.00226 -0.00024 0.00050 0.00026 2.05466 - A1 1.31586 -0.00216 0.01678 0.05227 0.06993 1.38579 - A2 1.66264 0.05768 -0.01398 -0.05486 -0.06964 1.59300 - A3 1.72497 -0.05002 -0.03682 -0.05332 -0.09027 1.63469 - A4 1.69836 -0.11171 -0.01169 0.06421 0.05400 1.75236 - A5 1.57051 0.00723 0.02482 0.01854 0.04367 1.61418 - A6 1.67956 0.00734 0.00345 0.00420 0.00977 1.68933 - A7 1.66573 -0.01793 -0.01582 -0.01188 -0.02931 1.63642 - A8 1.35723 -0.00127 -0.00036 -0.00488 -0.00516 1.35207 - A9 1.68982 0.04022 -0.00163 -0.00849 -0.01006 1.67976 - A10 1.61114 0.05332 0.01701 -0.01856 -0.00122 1.60992 - A11 1.61671 0.03120 0.00728 -0.00107 0.00557 1.62228 - A12 1.33997 -0.01833 0.00607 0.01281 0.01989 1.35986 - A13 2.00307 0.04250 -0.00353 -0.09766 -0.09888 1.90420 - A14 2.17921 -0.14984 0.00374 0.09910 0.08861 2.26782 - A15 1.98180 0.08361 -0.00391 -0.06856 -0.06950 1.91230 - A16 2.00005 -0.01191 -0.00931 -0.01271 -0.02416 1.97589 - A17 2.22871 0.00434 -0.00351 0.00199 -0.00051 2.22820 - A18 1.96810 0.01171 0.00908 0.00680 0.01685 1.98495 - A19 1.86588 -0.00762 0.00706 0.04176 0.04828 1.91416 - A20 1.91278 0.00363 -0.00712 -0.00708 -0.01527 1.89751 - A21 1.91372 -0.00098 0.00347 -0.00783 -0.00300 1.91072 - A22 1.95837 -0.01902 -0.00489 -0.01388 -0.01577 1.94260 - A23 1.91312 0.02617 0.00173 -0.00760 -0.00882 1.90429 - A24 1.89961 -0.00196 -0.00011 -0.00495 -0.00534 1.89427 - A25 1.87375 -0.03705 0.00312 0.00738 0.01261 1.88636 - A26 1.91977 0.01015 0.00033 -0.00673 -0.00568 1.91408 - A27 1.90713 0.01402 -0.00183 0.00496 0.00109 1.90821 - A28 1.91804 -0.00899 -0.00032 -0.00944 -0.01018 1.90786 - A29 1.94583 0.02609 -0.00077 0.00439 0.00287 1.94870 - A30 1.89928 -0.00412 -0.00049 -0.00059 -0.00078 1.89850 - A31 1.95574 -0.15517 -0.02076 -0.06160 -0.08220 1.87354 - A32 1.84903 0.01406 0.01126 -0.00261 0.00852 1.85755 - A33 1.92681 0.04499 -0.00624 0.01721 0.01109 1.93791 - A34 1.84251 0.02435 0.04114 -0.00306 0.03797 1.88048 - A35 1.96982 0.06849 -0.02308 0.04065 0.01796 1.98778 - A36 1.91375 0.00137 0.00038 0.00696 0.00718 1.92093 - A37 1.88392 -0.00099 -0.00309 -0.00213 -0.00523 1.87869 - A38 1.90898 -0.00446 0.00111 -0.00208 -0.00097 1.90800 - A39 1.91748 0.00255 0.00067 0.00028 0.00095 1.91843 - A40 1.91858 0.00054 0.00071 0.00099 0.00170 1.92028 - A41 1.92463 0.00157 -0.00091 0.00054 -0.00036 1.92426 - A42 1.91006 0.00073 0.00147 0.00232 0.00379 1.91384 - A43 1.97927 0.00269 0.00181 0.00339 0.00514 1.98441 - A44 2.23655 0.00023 -0.00391 -0.00053 -0.00429 2.23225 - A45 1.97899 -0.00120 -0.00089 -0.00478 -0.00580 1.97319 - A46 1.98386 -0.00104 -0.00341 -0.00642 -0.00993 1.97394 - A47 2.20713 0.00079 0.00415 0.01900 0.02327 2.23040 - A48 1.97926 -0.00182 0.00032 -0.00725 -0.00708 1.97218 - A49 1.87822 -0.00376 0.00159 0.00225 0.00397 1.88219 - A50 1.90638 0.00245 -0.00108 0.00029 -0.00082 1.90555 - A51 1.92098 -0.00004 -0.00004 -0.00107 -0.00116 1.91982 - A52 1.94448 0.00234 -0.00192 -0.00126 -0.00335 1.94112 - A53 1.91332 -0.00104 0.00099 -0.00017 0.00092 1.91424 - A54 1.90047 0.00003 0.00047 -0.00005 0.00044 1.90090 - A55 1.88166 0.00276 -0.00198 0.00199 0.00007 1.88173 - A56 1.91870 0.00009 0.00024 -0.00105 -0.00084 1.91786 - A57 1.90198 -0.00205 0.00097 0.00237 0.00332 1.90531 - A58 1.92221 0.00039 -0.00105 -0.00305 -0.00406 1.91815 - A59 1.94108 -0.00110 0.00170 0.00077 0.00239 1.94347 - A60 1.89813 -0.00010 0.00013 -0.00098 -0.00084 1.89730 - A61 1.91157 -0.00061 0.00046 0.00008 0.00054 1.91211 - A62 1.92623 -0.00029 -0.00112 -0.00085 -0.00197 1.92426 - A63 1.87524 0.00024 -0.00073 0.00110 0.00037 1.87561 - A64 1.91704 0.00025 -0.00071 -0.00081 -0.00152 1.91552 - A65 1.91505 -0.00005 0.00103 0.00042 0.00144 1.91650 - A66 1.91827 0.00046 0.00109 0.00011 0.00120 1.91947 - A67 1.92790 -0.00212 -0.00042 -0.00132 -0.00174 1.92615 - A68 1.87279 0.00134 0.00014 0.00226 0.00240 1.87519 - A69 1.90855 0.00158 0.00075 -0.00090 -0.00015 1.90841 - A70 1.91644 -0.00067 0.00086 0.00035 0.00121 1.91765 - A71 1.91548 -0.00034 -0.00112 -0.00143 -0.00255 1.91293 - A72 1.92231 0.00025 -0.00018 0.00112 0.00094 1.92325 - A73 1.97534 0.00033 -0.00022 -0.00045 -0.00175 1.97359 - A74 2.22006 -0.02541 -0.00100 0.00982 0.00921 2.22927 - A75 1.96374 0.03143 0.00710 0.00121 0.00860 1.97234 - A76 2.02522 0.07758 -0.01053 -0.02789 -0.03919 1.98603 - A77 2.19817 -0.06806 0.00354 -0.00288 0.00027 2.19844 - A78 1.94604 -0.03475 0.00381 0.00629 0.00956 1.95561 - A79 1.88279 -0.02374 0.00144 0.00884 0.01047 1.89326 - A80 1.89604 0.00709 0.00264 -0.00085 0.00194 1.89798 - A81 1.92274 0.00495 -0.00218 -0.00091 -0.00334 1.91940 - A82 1.93932 0.01394 0.00074 -0.00321 -0.00270 1.93662 - A83 1.92051 0.00206 -0.00223 -0.00322 -0.00535 1.91517 - A84 1.90231 -0.00422 -0.00038 -0.00057 -0.00094 1.90137 - A85 1.86305 -0.05004 0.00689 0.00754 0.01487 1.87793 - A86 1.91107 0.01971 0.00308 0.00537 0.00809 1.91916 - A87 1.92626 -0.04208 -0.01373 -0.01923 -0.03291 1.89335 - A88 1.91852 0.01305 -0.00218 -0.00399 -0.00620 1.91232 - A89 1.94848 0.08866 0.00627 0.01129 0.01739 1.96587 - A90 1.89626 -0.02937 -0.00033 -0.00095 -0.00124 1.89501 - A91 1.91224 0.00457 -0.00005 -0.00100 -0.00105 1.91120 - A92 1.91565 0.00053 0.00213 0.00023 0.00236 1.91801 - A93 1.88244 -0.00212 -0.00206 0.00022 -0.00184 1.88060 - A94 1.91274 -0.00057 0.00029 0.00077 0.00106 1.91380 - A95 1.92195 -0.00044 -0.00099 -0.00085 -0.00184 1.92011 - A96 1.91860 -0.00196 0.00065 0.00062 0.00127 1.91987 - A97 1.91547 0.04872 0.00002 0.00130 0.00116 1.91662 - A98 1.87319 -0.25545 0.01566 0.03001 0.04550 1.91870 - A99 1.88372 0.03263 -0.00259 -0.00352 -0.00615 1.87757 - A100 1.92341 0.09860 -0.00156 -0.00446 -0.00630 1.91711 - A101 1.93160 0.00894 -0.00508 -0.01022 -0.01535 1.91625 - A102 1.93506 0.05759 -0.00602 -0.01176 -0.01783 1.91722 - A103 2.88638 0.00507 0.04161 0.07081 0.11360 2.99997 - A104 3.04083 -0.05218 -0.02003 -0.00105 -0.02035 3.02048 - A105 3.36100 -0.05403 -0.02566 0.00936 -0.01564 3.34536 - A106 2.99364 0.05713 -0.01122 -0.05612 -0.06681 2.92684 - A107 2.99183 -0.02878 -0.01027 -0.00650 -0.01971 2.97212 - A108 3.29574 0.00219 -0.00410 -0.00088 -0.00422 3.29152 - D1 0.24278 -0.01359 -0.02118 0.00699 -0.01394 0.22884 - D2 2.84415 -0.03176 -0.03025 -0.16041 -0.19316 2.65099 - D3 1.90233 -0.02076 -0.01342 0.02887 0.01375 1.91608 - D4 -1.77948 -0.03893 -0.02249 -0.13853 -0.16548 -1.94495 - D5 -2.74906 0.01519 -0.01091 0.01350 0.00577 -2.74328 - D6 -0.14768 -0.00297 -0.01998 -0.15390 -0.17345 -0.32113 - D7 -1.39341 -0.02295 -0.00932 0.02975 0.01797 -1.37544 - D8 1.20797 -0.04112 -0.01839 -0.13765 -0.16126 1.04671 - D9 0.26979 0.03309 0.00968 -0.01933 -0.00924 0.26055 - D10 2.94123 0.04614 0.00252 -0.02819 -0.02520 2.91602 - D11 -2.72386 -0.02404 0.02090 0.03679 0.05757 -2.66629 - D12 -0.05242 -0.01099 0.01374 0.02792 0.04160 -0.01082 - D13 -1.36795 -0.02469 0.02327 0.03385 0.05724 -1.31071 - D14 1.30349 -0.01164 0.01611 0.02498 0.04127 1.34476 - D15 1.94803 -0.07823 0.00229 0.05370 0.05597 2.00400 - D16 -1.66371 -0.06518 -0.00487 0.04484 0.04000 -1.62371 - D17 1.88869 0.00768 -0.00659 0.00117 -0.00368 1.88501 - D18 -1.72657 0.01181 -0.01397 -0.00475 -0.01715 -1.74372 - D19 0.20653 0.00171 -0.00476 0.00080 -0.00415 0.20237 - D20 2.87446 0.00584 -0.01214 -0.00513 -0.01763 2.85683 - D21 -1.38563 -0.02165 -0.01256 0.00065 -0.01150 -1.39714 - D22 1.28229 -0.01752 -0.01993 -0.00528 -0.02498 1.25732 - D23 -2.72870 -0.00978 -0.02045 -0.01003 -0.03124 -2.75994 - D24 -0.06077 -0.00565 -0.02783 -0.01596 -0.04471 -0.10548 - D25 -2.58423 -0.01032 -0.03463 -0.06520 -0.09937 -2.68360 - D26 0.02780 -0.01543 -0.03253 -0.05682 -0.08900 -0.06119 - D27 -1.26064 -0.00685 -0.01889 -0.01712 -0.03584 -1.29649 - D28 1.35139 -0.01196 -0.01679 -0.00874 -0.02547 1.32592 - D29 0.28618 -0.00117 0.00587 0.00049 0.00640 0.29258 - D30 2.89821 -0.00628 0.00797 0.00887 0.01677 2.91499 - D31 1.96888 0.03332 0.00264 -0.00808 -0.00523 1.96365 - D32 -1.70227 0.02821 0.00474 0.00030 0.00514 -1.69713 - D33 1.97174 -0.09776 -0.00297 0.05965 0.05641 2.02815 - D34 -1.72859 -0.07365 0.01170 0.08144 0.09309 -1.63550 - D35 -1.27935 -0.03425 -0.01815 -0.00466 -0.02309 -1.30244 - D36 1.30351 -0.01015 -0.00348 0.01713 0.01359 1.31709 - D37 -2.64043 -0.03735 -0.01853 0.00056 -0.01823 -2.65866 - D38 -0.05757 -0.01324 -0.00386 0.02235 0.01845 -0.03912 - D39 0.30507 0.00935 0.00044 -0.02037 -0.01990 0.28517 - D40 2.88792 0.03345 0.01511 0.00142 0.01678 2.90471 - D41 -1.51450 0.04985 0.03050 0.08547 0.11509 -1.39941 - D42 1.08780 -0.01104 0.02429 0.03276 0.05680 1.14460 - D43 -2.83965 0.06135 0.01580 0.02971 0.04572 -2.79393 - D44 -0.23735 0.00046 0.00959 -0.02300 -0.01257 -0.24992 - D45 1.86918 0.04973 -0.00958 0.01333 0.00319 1.87237 - D46 -1.81170 -0.01116 -0.01578 -0.03939 -0.05510 -1.86680 - D47 0.18555 0.02103 -0.00430 0.01756 0.01292 0.19848 - D48 2.78785 -0.03986 -0.01050 -0.03515 -0.04537 2.74248 - D49 -0.67069 -0.00653 0.02747 -0.01102 0.01763 -0.65306 - D50 1.45576 -0.03206 0.02168 -0.00653 0.01883 1.47459 - D51 -2.74333 -0.03283 0.01930 -0.02168 0.00143 -2.74190 - D52 2.94932 0.08220 0.03300 0.08244 0.10518 3.05450 - D53 -1.20742 0.05668 0.02721 0.08693 0.10639 -1.10104 - D54 0.87667 0.05590 0.02483 0.07177 0.08899 0.96566 - D55 -1.30396 0.04813 -0.11693 0.19745 0.08245 -1.22151 - D56 0.69686 0.00761 -0.07225 0.16151 0.09137 0.78823 - D57 2.76755 0.04116 -0.06864 0.17738 0.11109 2.87865 - D58 1.30311 0.02023 -0.12584 0.02322 -0.10496 1.19815 - D59 -2.97927 -0.02029 -0.08116 -0.01273 -0.09603 -3.07530 - D60 -0.90857 0.01326 -0.07755 0.00315 -0.07631 -0.98488 - D61 -0.69857 -0.02502 0.00293 0.01430 0.01791 -0.68065 - D62 -2.78507 0.00214 0.00127 0.02509 0.02594 -2.75913 - D63 1.41422 -0.00759 0.00280 0.02684 0.02966 1.44388 - D64 2.84230 -0.03520 0.01177 0.02221 0.03451 2.87680 - D65 0.75580 -0.00804 0.01011 0.03300 0.04253 0.79833 - D66 -1.32811 -0.01777 0.01164 0.03475 0.04626 -1.28185 - D67 0.48216 -0.00255 0.00056 0.00794 0.00891 0.49107 - D68 2.56920 -0.00503 0.00023 0.00669 0.00733 2.57653 - D69 -1.61711 -0.00534 0.00314 0.00842 0.01197 -1.60515 - D70 -3.12253 0.00511 -0.01069 -0.00509 -0.01620 -3.13873 - D71 -1.03549 0.00262 -0.01102 -0.00634 -0.01777 -1.05327 - D72 1.06138 0.00231 -0.00811 -0.00462 -0.01314 1.04824 - D73 0.86363 0.00263 -0.01537 0.03537 0.01789 0.88152 - D74 2.95123 -0.01222 -0.01330 0.02631 0.01270 2.96393 - D75 -1.22460 -0.00637 -0.01464 0.02209 0.00676 -1.21783 - D76 -1.23385 0.01431 -0.00828 0.02516 0.01491 -1.21893 - D77 0.85376 -0.00054 -0.00621 0.01610 0.00972 0.86348 - D78 2.96111 0.00531 -0.00755 0.01188 0.00378 2.96489 - D79 2.93667 0.01129 -0.00610 0.04587 0.03762 2.97429 - D80 -1.25891 -0.00356 -0.00403 0.03681 0.03243 -1.22648 - D81 0.84844 0.00229 -0.00537 0.03258 0.02649 0.87493 - D82 -0.62282 -0.00086 0.00190 -0.00407 -0.00196 -0.62477 - D83 1.49057 0.00115 -0.00010 -0.00407 -0.00411 1.48646 - D84 -2.70698 0.00268 -0.00023 -0.00460 -0.00479 -2.71177 - D85 2.92033 -0.00458 0.00918 0.00014 0.00957 2.92991 - D86 -1.24946 -0.00257 0.00718 0.00014 0.00742 -1.24204 - D87 0.83617 -0.00104 0.00705 -0.00039 0.00674 0.84292 - D88 2.50682 -0.00325 -0.00103 0.00148 0.00050 2.50732 - D89 -1.66374 -0.00352 -0.00232 -0.00002 -0.00229 -1.66603 - D90 0.42763 -0.00299 -0.00209 0.00029 -0.00175 0.42588 - D91 -1.10838 0.00175 -0.00778 -0.00264 -0.01047 -1.11885 - D92 1.00425 0.00148 -0.00908 -0.00414 -0.01327 0.99099 - D93 3.09562 0.00201 -0.00885 -0.00382 -0.01272 3.08290 - D94 -0.69657 -0.00073 -0.00507 -0.00225 -0.00730 -0.70387 - D95 -2.79224 -0.00292 -0.00274 0.00085 -0.00195 -2.79419 - D96 1.41222 -0.00161 -0.00363 0.00123 -0.00244 1.40978 - D97 2.90364 0.00291 -0.00828 -0.01780 -0.02590 2.87774 - D98 0.80796 0.00071 -0.00595 -0.01470 -0.02055 0.78741 - D99 -1.27076 0.00203 -0.00684 -0.01432 -0.02104 -1.29180 - D100 -1.55471 0.00350 -0.00388 -0.00691 -0.01075 -1.56545 - D101 0.53390 0.00228 -0.00299 -0.00587 -0.00883 0.52507 - D102 2.61868 0.00424 -0.00270 -0.00372 -0.00639 2.61229 - D103 1.05850 -0.00140 -0.00272 0.00164 -0.00112 1.05738 - D104 -3.13608 -0.00262 -0.00183 0.00267 0.00080 -3.13528 - D105 -1.05130 -0.00067 -0.00155 0.00482 0.00324 -1.04807 - D106 0.84266 0.00053 0.00261 0.00677 0.00932 0.85198 - D107 2.93612 0.00255 0.00110 0.00493 0.00600 2.94212 - D108 -1.24147 0.00196 0.00167 0.00217 0.00380 -1.23767 - D109 -1.24668 -0.00147 0.00407 0.00573 0.00980 -1.23688 - D110 0.84678 0.00055 0.00256 0.00389 0.00648 0.85326 - D111 2.95238 -0.00004 0.00312 0.00113 0.00427 2.95665 - D112 2.93170 -0.00233 0.00407 0.00671 0.01080 2.94251 - D113 -1.25802 -0.00032 0.00256 0.00487 0.00748 -1.25054 - D114 0.84757 -0.00091 0.00313 0.00211 0.00528 0.85285 - D115 -0.70905 -0.01032 0.00289 0.01528 0.01844 -0.69061 - D116 1.39486 -0.00332 0.00615 0.01607 0.02246 1.41733 - D117 -2.80572 -0.00120 0.00600 0.01432 0.02051 -2.78520 - D118 2.90726 -0.01352 -0.00738 -0.00620 -0.01347 2.89380 - D119 -1.27201 -0.00653 -0.00412 -0.00541 -0.00944 -1.28145 - D120 0.81060 -0.00441 -0.00427 -0.00717 -0.01139 0.79921 - D121 2.58416 -0.00815 -0.00772 -0.01253 -0.02024 2.56391 - D122 -1.59795 -0.00567 -0.00607 -0.01207 -0.01812 -1.61608 - D123 0.49206 -0.00899 -0.00529 -0.01106 -0.01633 0.47573 - D124 -1.11313 0.00779 0.00504 0.00868 0.01370 -1.09943 - D125 0.98794 0.01028 0.00670 0.00914 0.01582 1.00377 - D126 3.07796 0.00695 0.00748 0.01015 0.01761 3.09557 - D127 -0.60154 -0.02328 0.00627 -0.01333 -0.00659 -0.60813 - D128 -2.67757 -0.02088 0.00318 -0.01578 -0.01230 -2.68987 - D129 1.51900 0.02894 0.01005 -0.00611 0.00430 1.52330 - D130 3.00328 0.04534 0.01089 0.03295 0.04382 3.04710 - D131 0.92724 0.04775 0.00780 0.03049 0.03811 0.96536 - D132 -1.15937 0.09757 0.01468 0.04017 0.05472 -1.10465 - D133 2.57262 0.05298 0.00721 0.05521 0.06269 2.63531 - D134 -1.62035 0.04791 0.01483 0.06835 0.08364 -1.53671 - D135 0.46619 -0.00649 0.01491 0.06901 0.08429 0.55048 - D136 -1.08787 0.02433 -0.00257 -0.00429 -0.00733 -1.09519 - D137 1.00234 0.01927 0.00505 0.00885 0.01363 1.01597 - D138 3.08888 -0.03513 0.00513 0.00951 0.01428 3.10316 - D139 0.82550 -0.00732 -0.00179 0.00832 0.00696 0.83246 - D140 2.89668 -0.00564 0.00471 0.01693 0.02188 2.91857 - D141 -1.28090 0.02435 0.00694 0.02044 0.02753 -1.25337 - D142 -1.25105 -0.00937 -0.00635 0.00575 -0.00035 -1.25140 - D143 0.82014 -0.00769 0.00015 0.01436 0.01458 0.83471 - D144 2.92574 0.02230 0.00238 0.01787 0.02022 2.94596 - D145 2.92357 -0.01457 -0.00486 0.01072 0.00612 2.92969 - D146 -1.28843 -0.01289 0.00163 0.01933 0.02104 -1.26739 - D147 0.81717 0.01710 0.00386 0.02284 0.02669 0.84386 - Item Value Threshold Converged? - Maximum Force 0.255450 0.000015 NO - RMS Force 0.036667 0.000010 NO - Maximum Displacement 0.329003 0.000060 NO - RMS Displacement 0.072997 0.000040 NO - Predicted change in Energy=-6.215230D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 19:03:03 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.366585 42.104747 23.439759 - 2 8 0 36.994513 43.753978 23.227607 - 3 8 0 39.532894 43.658778 24.125798 - 4 6 0 37.718556 44.990125 23.367752 - 5 6 0 38.782922 44.837378 24.421206 - 6 6 0 35.912963 43.934420 22.313653 - 7 6 0 40.777696 43.574346 24.833184 - 8 1 0 38.153342 45.254439 22.398514 - 9 1 0 37.029905 45.783711 23.667509 - 10 1 0 39.441964 45.707993 24.397708 - 11 1 0 38.350532 44.750053 25.422104 - 12 1 0 36.343746 44.081960 21.327005 - 13 1 0 35.362456 42.994615 22.298375 - 14 1 0 35.260391 44.744302 22.635470 - 15 1 0 41.264312 42.648762 24.534616 - 16 1 0 41.402790 44.427768 24.566828 - 17 1 0 40.594656 43.574945 25.909401 - 18 8 0 39.717031 40.651178 24.161533 - 19 8 0 37.528901 41.585440 25.294257 - 20 6 0 39.236626 39.937206 25.305162 - 21 6 0 38.445492 40.900175 26.151710 - 22 6 0 40.707877 39.925486 23.422090 - 23 6 0 36.495128 42.268015 26.011981 - 24 1 0 38.615152 39.100041 24.971554 - 25 1 0 40.077459 39.546125 25.881501 - 26 1 0 37.896174 40.353667 26.921908 - 27 1 0 39.098811 41.632878 26.638963 - 28 1 0 41.593703 39.781581 24.042358 - 29 1 0 40.312794 38.955081 23.111689 - 30 1 0 40.962727 40.519538 22.548067 - 31 1 0 36.926781 43.020374 26.676579 - 32 1 0 35.851996 42.747885 25.279020 - 33 1 0 35.924902 41.546059 26.597953 - 34 8 0 37.143585 40.778817 22.394538 - 35 8 0 39.254068 42.099532 21.527568 - 36 6 0 37.735602 40.309040 21.178011 - 37 6 0 38.458337 41.459324 20.522842 - 38 6 0 36.172385 39.871101 22.932234 - 39 6 0 40.077625 43.130996 20.982465 - 40 1 0 38.428494 39.495321 21.415235 - 41 1 0 36.960571 39.930682 20.507692 - 42 1 0 39.100283 41.080707 19.723827 - 43 1 0 37.772327 42.201482 20.097657 - 44 1 0 35.342762 39.766877 22.230010 - 45 1 0 36.632130 38.894263 23.105906 - 46 1 0 35.814795 40.286421 23.872009 - 47 1 0 40.785620 42.702147 20.271856 - 48 1 0 39.457600 43.877127 20.483031 - 49 1 0 40.616636 43.591014 21.807105 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.155818 0.000000 - 3 O 2.060568 2.694288 0.000000 - 4 C 2.958130 1.439423 2.374645 0.000000 - 5 C 2.933232 2.407663 1.427873 1.505315 0.000000 - 6 C 3.261300 1.427453 4.057555 2.342179 3.673388 - 7 C 3.148780 4.113711 1.434244 3.675630 2.396684 - 8 H 3.324187 2.069218 2.726317 1.094680 2.159072 - 9 H 3.920888 2.077158 3.315166 1.092645 2.129948 - 10 H 3.880398 3.343251 2.069174 2.132201 1.092180 - 11 H 3.305692 2.765280 2.066222 2.162728 1.093794 - 12 H 3.530578 2.035525 4.264152 2.622883 4.011772 - 13 H 3.334578 2.025763 4.601428 3.267542 4.427389 - 14 H 4.154825 2.082918 4.653356 2.576672 3.950410 - 15 H 3.145073 4.600104 2.045745 4.406352 3.310618 - 16 H 3.985631 4.656223 2.069387 3.915049 2.655691 - 17 H 3.636608 4.492783 2.077404 4.090802 2.662863 - 18 O 2.111285 4.232220 3.013444 4.842567 4.297006 - 19 O 2.100133 3.042888 3.111273 3.916538 3.593033 - 20 C 2.989136 4.889893 3.915198 5.620505 4.999891 - 21 C 2.968484 4.335886 3.591192 5.000655 4.313939 - 22 C 3.198615 5.337063 3.976589 5.881289 5.369391 - 23 C 3.185175 3.195342 3.836657 3.987305 3.790276 - 24 H 3.381780 5.227518 4.726482 6.170020 5.766113 - 25 H 3.928835 5.852669 4.504771 6.443640 5.639649 - 26 H 3.925931 5.101271 4.628267 5.844683 5.209942 - 27 H 3.315679 4.534808 3.257100 4.886413 3.909866 - 28 H 4.021756 6.131583 4.391646 6.526928 5.796990 - 29 H 3.716955 5.835567 4.874570 6.573994 6.217456 - 30 H 3.169851 5.164310 3.793215 5.584145 5.186900 - 31 H 3.659018 3.526778 3.702144 3.931305 3.439981 - 32 H 3.181142 2.554576 3.963415 3.487782 3.700290 - 33 H 4.030898 4.168717 4.857236 5.051038 4.872298 - 34 O 2.084779 3.093187 4.123134 4.360373 4.823559 - 35 O 2.108110 3.276113 3.042990 3.754944 4.011348 - 36 C 2.956045 4.076476 4.810452 5.167960 5.667542 - 37 C 2.988878 3.837183 4.355866 4.594273 5.168544 - 38 C 3.171950 3.979933 5.202318 5.365139 5.804812 - 39 C 3.165302 3.864499 3.233547 3.835513 4.051288 - 40 H 3.303276 4.845323 5.089325 5.874453 6.139955 - 41 H 3.911579 4.692194 5.797089 5.861096 6.535458 - 42 H 3.923661 4.884375 5.119663 5.520046 6.023177 - 43 H 3.395901 3.579361 4.631331 4.298016 5.163557 - 44 H 4.009069 4.429498 6.024792 5.849886 6.507382 - 45 H 3.664287 4.874727 5.670557 6.197452 6.455736 - 46 H 3.163033 3.718997 5.026078 5.099354 5.461008 - 47 H 4.030413 4.920905 4.163812 4.922022 5.078101 - 48 H 3.615783 3.689806 3.650082 3.547486 4.109318 - 49 H 3.152345 3.894119 2.560356 3.576591 3.427748 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.490293 0.000000 - 8 H 2.601721 3.954435 0.000000 - 9 H 2.549581 4.504002 1.775554 0.000000 - 10 H 4.465724 2.554656 2.421370 2.521300 0.000000 - 11 H 4.033544 2.760477 3.071708 2.427161 1.777149 - 12 H 1.086653 5.675463 2.407795 2.974009 4.655336 - 13 H 1.089277 6.007176 3.592475 3.526184 5.330291 - 14 H 1.088727 6.053048 2.947126 2.297097 4.638936 - 15 H 5.934857 1.087494 4.585915 5.339474 3.563508 - 16 H 5.954695 1.090879 3.992979 4.665778 2.347854 - 17 H 5.914125 1.091671 4.594239 4.755226 2.857237 - 18 O 5.353996 3.181358 5.171399 5.814431 5.069795 - 19 O 4.124678 3.837056 4.715592 4.529988 4.632391 - 20 C 5.997798 3.978247 6.155897 6.460120 5.845307 - 21 C 5.509176 3.785351 5.755992 5.658981 5.213884 - 22 C 6.347549 3.912830 5.997591 6.921453 5.999312 - 23 C 4.097982 4.629952 4.972479 4.259420 4.808655 - 24 H 6.143084 4.971433 6.686584 6.991780 6.684156 - 25 H 7.023511 4.220885 6.958324 7.286757 6.369781 - 26 H 6.163679 4.799866 6.674189 6.389595 6.117995 - 27 H 5.844231 3.138278 5.656061 5.508115 4.663425 - 28 H 7.246054 3.959336 6.670118 7.549460 6.314952 - 29 H 6.692473 4.951494 6.697295 7.597138 6.929214 - 30 H 6.100531 3.819404 5.507657 6.665715 5.714363 - 31 H 4.571480 4.305175 4.979692 4.086706 4.329283 - 32 H 3.194524 5.014411 4.458286 3.633273 4.735695 - 33 H 4.905063 5.547789 6.029371 5.269368 5.876436 - 34 O 3.388038 5.193143 4.588117 5.165496 5.795861 - 35 O 3.892008 3.927291 3.453053 4.806186 4.614541 - 36 C 4.213677 5.768609 5.110881 6.055380 6.513586 - 37 C 3.976435 5.332148 4.244298 5.534409 5.833806 - 38 C 4.118313 6.207779 5.761022 6.019545 6.848873 - 39 C 4.445443 3.938870 3.196415 4.851284 4.325374 - 40 H 5.180796 5.817179 5.848930 6.824415 6.965598 - 41 H 4.515406 6.823241 5.774106 6.651857 7.393704 - 42 H 5.000988 5.927687 5.046849 6.477449 6.585870 - 43 H 3.372082 5.774272 3.841830 5.111496 5.794285 - 44 H 4.207200 7.128243 6.167746 6.412109 7.536526 - 45 H 5.152479 6.486323 6.577714 6.923736 7.482702 - 46 H 3.968124 6.030315 5.685173 5.633695 6.544169 - 47 H 5.424963 4.643976 4.238603 5.927217 5.278558 - 48 H 3.989851 4.556113 2.695766 4.435051 4.321691 - 49 H 4.743317 3.030408 3.030604 4.597137 3.545797 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.609054 0.000000 - 13 H 4.665603 1.757500 0.000000 - 14 H 4.161050 1.823303 1.784784 0.000000 - 15 H 3.700428 6.046056 6.320782 6.636649 0.000000 - 16 H 3.186164 6.017472 6.609496 6.446658 1.784678 - 17 H 2.579617 6.271017 6.383745 6.367134 1.787816 - 18 O 4.500793 5.584252 5.284447 6.240527 2.554136 - 19 O 3.272033 4.834904 3.956586 4.711019 3.957398 - 20 C 4.895134 6.432222 5.779075 6.785711 3.472432 - 21 C 3.919554 6.149705 5.360968 6.106236 3.690297 - 22 C 5.730059 6.380541 6.265446 7.315385 2.993921 - 23 C 3.154520 5.026163 3.949907 4.365478 5.007264 - 24 H 5.674121 6.577351 5.735296 6.969174 4.449986 - 25 H 5.502199 7.433563 6.852892 7.794992 3.584560 - 26 H 4.667341 6.900228 5.896728 6.678217 4.723450 - 27 H 3.428914 6.465701 5.886883 6.359433 3.185857 - 28 H 6.091599 7.309478 7.224508 8.168156 2.927720 - 29 H 6.539893 6.724830 6.440898 7.698613 4.071043 - 30 H 5.742900 5.959600 6.127919 7.097387 2.927614 - 31 H 2.567599 5.484964 4.649349 4.698866 4.851832 - 32 H 3.204970 4.199999 3.030638 3.365120 5.464167 - 33 H 4.187109 5.864224 4.571765 5.135330 5.829460 - 34 O 5.137470 3.562320 2.844544 4.396537 5.005698 - 35 O 4.796775 3.527070 4.066935 4.916473 3.658561 - 36 C 6.173578 4.024225 3.754910 5.284165 5.403045 - 37 C 5.902821 3.463582 3.885115 5.047885 5.038114 - 38 C 5.894739 4.509707 3.288480 4.966678 6.017536 - 39 C 5.031361 3.868449 4.897248 5.342371 3.776050 - 40 H 6.608577 5.038970 4.735566 6.251212 5.264655 - 41 H 7.022092 4.276079 3.892069 5.530731 6.490475 - 42 H 6.818841 4.379064 4.925717 6.053459 5.503227 - 43 H 5.931212 2.662393 3.358525 4.383634 5.663976 - 44 H 6.638388 4.520766 3.228522 4.994592 6.977193 - 45 H 6.527477 5.491799 4.367730 6.027100 6.131442 - 46 H 5.362534 4.600321 3.164689 4.659303 5.976365 - 47 H 6.053811 4.769431 5.796812 6.347064 4.289886 - 48 H 5.136346 3.232698 4.565578 4.795993 4.603090 - 49 H 4.421179 4.327715 5.310692 5.541265 2.957472 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784065 0.000000 - 18 O 4.155560 3.517625 0.000000 - 19 O 4.859526 3.706128 2.635113 0.000000 - 20 C 5.040094 3.929694 1.431233 2.373419 0.000000 - 21 C 4.868406 3.439770 2.374787 1.430018 1.506601 - 22 C 4.697220 4.417928 1.433590 4.045534 2.389702 - 23 C 5.553210 4.304035 4.052034 1.431686 3.667162 - 24 H 6.026558 4.982244 2.067920 2.731536 1.094700 - 25 H 5.226404 4.061978 2.075894 3.316446 1.091839 - 26 H 5.868650 4.322454 3.320196 2.073982 2.141056 - 27 H 4.172945 2.557623 2.735615 2.067632 2.161787 - 28 H 4.679591 4.344371 2.071787 4.619932 2.678563 - 29 H 5.766787 5.408307 2.081791 4.408226 2.633255 - 30 H 4.420782 4.557363 2.042636 4.524253 3.304558 - 31 H 5.144557 3.788063 4.441175 2.081441 4.089266 - 32 H 5.842990 4.855330 4.536899 2.040471 4.399582 - 33 H 6.514367 5.137809 4.595345 2.067362 3.902209 - 34 O 6.014525 5.664140 3.124289 3.034383 3.682507 - 35 O 4.390306 4.813987 3.041354 4.174738 4.352720 - 36 C 6.472733 6.420777 3.597850 4.314558 4.407347 - 37 C 5.816811 6.168852 3.934144 4.862732 5.078697 - 38 C 7.126867 6.491414 3.831998 3.218423 3.876174 - 39 C 4.035509 4.973842 4.047963 5.241783 5.439971 - 40 H 6.565669 6.444619 3.246304 4.497186 3.997483 - 41 H 7.512235 7.460944 4.633330 5.096316 5.310008 - 42 H 6.321314 6.834888 4.500901 5.809792 5.698901 - 43 H 6.173338 6.605173 4.764494 5.238646 5.864232 - 44 H 7.994283 7.457995 4.862818 4.180429 4.964650 - 45 H 7.450716 6.743143 3.703742 3.582669 3.564808 - 46 H 6.989937 6.149181 3.929925 2.578449 3.726232 - 47 H 4.669631 5.707903 4.525257 6.089152 5.947979 - 48 H 4.556794 5.552450 4.899534 5.667417 6.230951 - 49 H 2.989025 4.102387 3.872372 5.071160 5.243200 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676850 0.000000 - 23 C 2.386300 5.471950 0.000000 - 24 H 2.159174 2.731610 3.951335 0.000000 - 25 H 2.137705 2.567107 4.500979 1.779139 0.000000 - 26 H 1.092532 4.509738 2.540793 2.427424 2.548054 - 27 H 1.095946 3.981526 2.752394 3.070740 2.426116 - 28 H 3.951184 1.090930 6.004768 3.193691 2.395178 - 29 H 4.063488 1.092761 5.827676 2.522320 2.841931 - 30 H 4.412210 1.087089 5.917374 3.660514 3.583715 - 31 H 2.660303 5.870836 1.092729 4.596381 4.757030 - 32 H 3.301793 5.915547 1.086797 4.586538 5.335615 - 33 H 2.640013 5.965669 1.090753 3.983167 4.664415 - 34 O 3.978194 3.806338 3.965363 3.409517 4.720811 - 35 O 4.845094 3.229435 5.267836 4.611528 5.114156 - 36 C 5.058761 3.743985 5.361309 4.077530 5.309346 - 37 C 5.656586 3.977277 5.885476 5.038040 5.915836 - 38 C 4.073208 4.562193 3.915891 3.274212 4.904425 - 39 C 5.861870 4.077289 6.234987 5.856642 6.070573 - 40 H 4.940455 3.067263 5.705770 3.583084 4.761218 - 41 H 5.916067 4.747215 5.998080 4.832563 6.224203 - 42 H 6.463669 4.194764 6.909227 5.630010 6.420806 - 43 H 6.228812 4.984924 6.051024 5.838164 6.768855 - 44 H 5.127478 5.498243 4.678349 4.320795 5.983266 - 45 H 4.072945 4.216053 4.454913 2.730451 4.472040 - 46 H 3.534727 4.926961 2.994837 3.233959 4.770367 - 47 H 6.579969 4.199985 7.179543 6.306604 6.475344 - 48 H 6.482325 5.081017 6.475707 6.608865 6.948761 - 49 H 5.552484 4.006570 6.034745 5.847094 5.766502 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778420 0.000000 - 28 H 4.721314 4.048968 0.000000 - 29 H 4.723755 4.591951 1.786050 0.000000 - 30 H 5.344319 4.631321 1.782027 1.785388 0.000000 - 31 H 2.848024 2.577650 6.261714 6.379666 6.291871 - 32 H 3.551060 3.692492 6.579931 6.243509 6.208317 - 33 H 2.326512 3.175361 6.463726 6.174205 6.544845 - 34 O 4.609145 4.750524 4.849055 3.726152 3.831010 - 35 O 5.830165 5.135000 4.143786 3.676672 2.541124 - 36 C 5.746314 5.782118 4.834009 3.494888 3.512221 - 37 C 6.518171 6.152014 5.003233 4.051219 3.355101 - 38 C 4.372849 5.040602 5.534535 4.244324 4.849271 - 39 C 6.910085 5.932825 4.783307 4.693311 3.170840 - 40 H 5.598533 5.683821 4.123381 2.592375 2.958829 - 41 H 6.495879 6.712826 5.829409 4.355457 4.530688 - 42 H 7.334223 6.937146 5.153114 4.179244 3.429276 - 43 H 7.071079 6.698624 6.001625 5.106612 4.360286 - 44 H 5.373839 6.085124 6.508386 5.112494 5.679055 - 45 H 4.276627 5.105588 5.126546 3.681171 4.659052 - 46 H 3.693040 4.500416 5.803418 4.752110 5.320561 - 47 H 7.621513 6.672984 4.837292 4.725328 3.158526 - 48 H 7.504130 6.562080 5.831402 5.645152 4.219382 - 49 H 6.636456 5.430004 4.523583 4.825571 3.178485 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783979 0.000000 - 33 H 1.784250 1.785858 0.000000 - 34 O 4.838125 3.723663 4.443259 0.000000 - 35 O 5.725079 5.105668 6.090853 2.636297 0.000000 - 36 C 6.183831 5.129738 5.846762 1.432171 2.373561 - 37 C 6.530775 5.574462 6.582765 2.386401 1.432666 - 38 C 4.950469 3.726384 4.037849 1.433979 4.054104 - 39 C 6.508686 6.038468 7.161763 4.016876 1.428041 - 40 H 6.508677 5.669775 6.110161 2.063343 2.734247 - 41 H 6.899457 5.650764 6.385400 2.076780 3.317256 - 42 H 7.538380 6.647632 7.586383 3.324530 2.077291 - 43 H 6.683393 5.552724 6.789433 2.773978 2.061698 - 44 H 5.732916 4.294437 4.752189 2.072211 4.607930 - 45 H 5.464551 4.492376 4.441462 2.078262 4.431643 - 46 H 4.071440 2.835467 3.004927 2.047207 4.540085 - 47 H 7.484142 7.029540 8.061181 4.633508 2.070172 - 48 H 6.745303 6.105495 7.436808 4.313705 2.071793 - 49 H 6.136158 5.955405 7.010452 4.507284 2.039424 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508226 0.000000 - 38 C 2.390133 3.681467 0.000000 - 39 C 3.672431 2.372307 5.447882 0.000000 - 40 H 1.094766 2.157443 2.744544 4.015602 0.000000 - 41 H 1.092317 2.140158 2.550136 4.492600 1.779880 - 42 H 2.138334 1.092643 4.508836 2.596739 2.413629 - 43 H 2.179415 1.096445 4.003163 2.638424 3.080564 - 44 H 2.669518 3.935175 1.091905 5.940757 3.203021 - 45 H 2.633633 4.072688 1.093499 5.859210 2.539008 - 46 H 3.308721 4.425035 1.087905 5.883264 3.673282 - 47 H 3.981293 2.650255 6.031117 1.090933 4.140905 - 48 H 4.022377 2.616464 5.730574 1.091136 4.596551 - 49 H 4.412196 3.294190 5.903815 1.087281 4.660067 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.552522 0.000000 - 43 H 2.446142 1.777457 0.000000 - 44 H 2.368653 4.703835 4.046852 0.000000 - 45 H 2.816514 4.723428 4.613817 1.786371 0.000000 - 46 H 3.571832 5.350956 4.663166 1.785750 1.786912 - 47 H 4.729444 2.402034 3.059567 6.486516 6.307400 - 48 H 4.670138 2.919594 2.407580 6.072724 6.300134 - 49 H 5.334165 3.597362 3.597653 6.528141 6.294652 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.595903 0.000000 - 48 H 6.135827 1.785724 0.000000 - 49 H 6.183999 1.782030 1.782806 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3619978 0.3603676 0.3194252 - Leave Link 202 at Wed May 18 19:03:03 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2036.2370266176 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2921 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.22D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 205 - GePol: Fraction of low-weight points (<1% of avg) = 7.02% - GePol: Cavity surface area = 370.143 Ang**2 - GePol: Cavity volume = 446.938 Ang**3 - Leave Link 301 at Wed May 18 19:03:03 2022, MaxMem= 6039797760 cpu: 2.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50968 LenP2D= 108154. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 19:03:04 2022, MaxMem= 6039797760 cpu: 41.0 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 19:03:04 2022, MaxMem= 6039797760 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.193634 -0.178791 -0.009402 - Rot= 0.999999 -0.000192 -0.000140 -0.001337 Ang= -0.16 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.399362 -0.382408 0.036332 - Rot= 0.999997 0.000483 0.000330 -0.002294 Ang= 0.27 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 5.10D-01 - Max alpha theta= 3.239 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 19:03:06 2022, MaxMem= 6039797760 cpu: 36.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25596723. - Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 453. - Iteration 1 A*A^-1 deviation from orthogonality is 8.67D-15 for 699 453. - Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 699. - Iteration 1 A^-1*A deviation from orthogonality is 8.52D-15 for 699 453. - E= -1126.62872923789 - DIIS: error= 2.28D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.62872923789 IErMin= 1 ErrMin= 2.28D-03 - ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-03 BMatP= 7.30D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 35.874 Goal= None Shift= 0.000 - GapD= 35.874 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.58D-04 MaxDP=6.43D-03 OVMax= 1.41D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.58D-04 CP: 1.00D+00 - E= -1126.63690876188 Delta-E= -0.008179523994 Rises=F Damp=F - DIIS: error= 5.70D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63690876188 IErMin= 2 ErrMin= 5.70D-04 - ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 7.30D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 - Coeff-Com: -0.808D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.803D-01 0.108D+01 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.59D-05 MaxDP=1.97D-03 DE=-8.18D-03 OVMax= 5.07D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.83D-05 CP: 1.00D+00 1.14D+00 - E= -1126.63741953962 Delta-E= -0.000510777738 Rises=F Damp=F - DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63741953962 IErMin= 3 ErrMin= 3.00D-04 - ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.80D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 - Coeff-Com: -0.787D-01 0.509D+00 0.570D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.785D-01 0.507D+00 0.571D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.21D-05 MaxDP=1.31D-03 DE=-5.11D-04 OVMax= 1.63D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.04D-05 CP: 1.00D+00 1.17D+00 8.56D-01 - E= -1126.63759325334 Delta-E= -0.000173713717 Rises=F Damp=F - DIIS: error= 7.47D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63759325334 IErMin= 4 ErrMin= 7.47D-05 - ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-06 BMatP= 2.51D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.173D-02-0.855D-01 0.947D-01 0.993D+00 - Coeff: -0.173D-02-0.855D-01 0.947D-01 0.993D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=5.56D-06 MaxDP=2.45D-04 DE=-1.74D-04 OVMax= 7.60D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.35D-06 CP: 1.00D+00 1.18D+00 9.80D-01 1.20D+00 - E= -1126.63760706148 Delta-E= -0.000013808142 Rises=F Damp=F - DIIS: error= 1.88D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63760706148 IErMin= 5 ErrMin= 1.88D-05 - ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 9.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.363D-02-0.456D-01-0.573D-02 0.227D+00 0.821D+00 - Coeff: 0.363D-02-0.456D-01-0.573D-02 0.227D+00 0.821D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.47D-06 MaxDP=6.94D-05 DE=-1.38D-05 OVMax= 1.56D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 8.92D-07 CP: 9.99D-01 1.18D+00 1.01D+00 1.28D+00 1.11D+00 - E= -1126.63760766899 Delta-E= -0.000000607514 Rises=F Damp=F - DIIS: error= 3.74D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63760766899 IErMin= 6 ErrMin= 3.74D-06 - ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 4.59D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.922D-03-0.530D-02-0.645D-02-0.103D-01 0.165D+00 0.856D+00 - Coeff: 0.922D-03-0.530D-02-0.645D-02-0.103D-01 0.165D+00 0.856D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=5.37D-07 MaxDP=2.79D-05 DE=-6.08D-07 OVMax= 5.72D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.50D-07 CP: 9.99D-01 1.18D+00 1.01D+00 1.30D+00 1.21D+00 - CP: 1.17D+00 - E= -1126.63760772320 Delta-E= -0.000000054209 Rises=F Damp=F - DIIS: error= 2.51D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63760772320 IErMin= 7 ErrMin= 2.51D-06 - ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 3.67D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-03 0.353D-02-0.132D-02-0.292D-01-0.514D-01 0.291D+00 - Coeff-Com: 0.787D+00 - Coeff: -0.118D-03 0.353D-02-0.132D-02-0.292D-01-0.514D-01 0.291D+00 - Coeff: 0.787D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.00D-07 MaxDP=1.06D-05 DE=-5.42D-08 OVMax= 2.44D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 8.27D-08 CP: 9.99D-01 1.18D+00 1.01D+00 1.31D+00 1.25D+00 - CP: 1.30D+00 1.00D+00 - E= -1126.63760773172 Delta-E= -0.000000008522 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63760773172 IErMin= 8 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 7.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-03 0.203D-02 0.109D-03-0.109D-01-0.410D-01 0.364D-01 - Coeff-Com: 0.341D+00 0.672D+00 - Coeff: -0.141D-03 0.203D-02 0.109D-03-0.109D-01-0.410D-01 0.364D-01 - Coeff: 0.341D+00 0.672D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=5.47D-08 MaxDP=2.55D-06 DE=-8.52D-09 OVMax= 8.31D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.02D-08 CP: 9.99D-01 1.18D+00 1.01D+00 1.31D+00 1.25D+00 - CP: 1.33D+00 1.09D+00 1.05D+00 - E= -1126.63760773288 Delta-E= -0.000000001160 Rises=F Damp=F - DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63760773288 IErMin= 9 ErrMin= 2.05D-07 - ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 1.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.618D-05-0.165D-03 0.206D-03 0.252D-02-0.147D-03-0.341D-01 - Coeff-Com: -0.537D-01 0.864D-01 0.999D+00 - Coeff: -0.618D-05-0.165D-03 0.206D-03 0.252D-02-0.147D-03-0.341D-01 - Coeff: -0.537D-01 0.864D-01 0.999D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.27D-08 MaxDP=1.48D-06 DE=-1.16D-09 OVMax= 4.55D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 8.86D-09 CP: 9.99D-01 1.18D+00 1.01D+00 1.31D+00 1.26D+00 - CP: 1.34D+00 1.12D+00 1.21D+00 1.25D+00 - E= -1126.63760773300 Delta-E= -0.000000000113 Rises=F Damp=F - DIIS: error= 4.78D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63760773300 IErMin=10 ErrMin= 4.78D-08 - ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 5.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.725D-05-0.173D-03 0.544D-04 0.136D-02 0.231D-02-0.108D-01 - Coeff-Com: -0.338D-01-0.197D-01 0.237D+00 0.823D+00 - Coeff: 0.725D-05-0.173D-03 0.544D-04 0.136D-02 0.231D-02-0.108D-01 - Coeff: -0.338D-01-0.197D-01 0.237D+00 0.823D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.92D-09 MaxDP=3.70D-07 DE=-1.13D-10 OVMax= 1.02D-06 - - Error on total polarization charges = 0.02496 - SCF Done: E(RwB97X) = -1126.63760773 A.U. after 10 cycles - NFock= 10 Conv=0.49D-08 -V/T= 2.0043 - KE= 1.121845678594D+03 PE=-6.674208243733D+03 EE= 2.389487930788D+03 - Leave Link 502 at Wed May 18 19:11:31 2022, MaxMem= 6039797760 cpu: 14006.0 elap: 505.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50968 LenP2D= 108154. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 206 - Leave Link 701 at Wed May 18 19:11:36 2022, MaxMem= 6039797760 cpu: 135.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 19:11:36 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 19:14:49 2022, MaxMem= 6039797760 cpu: 5406.1 elap: 193.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45116402D+02 1.59114679D+02 8.86707886D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.003446000 -0.002679415 0.000106183 - 2 8 0.010210437 0.009830724 0.006930504 - 3 8 0.001006339 -0.001401116 -0.001274199 - 4 6 -0.000910166 -0.000077016 0.001628332 - 5 6 -0.000122452 0.000383688 0.000092661 - 6 6 0.000899469 -0.018834727 -0.001306534 - 7 6 -0.000511723 0.001485154 0.000288002 - 8 1 0.000752540 -0.000421695 -0.000204656 - 9 1 -0.000008007 -0.000217028 -0.000328196 - 10 1 -0.000544758 0.000341496 -0.000016700 - 11 1 0.000037786 -0.000312788 0.000517641 - 12 1 0.042660855 0.010730859 0.007405512 - 13 1 -0.002025997 0.001038075 0.000714913 - 14 1 0.001891243 0.001872897 -0.001598985 - 15 1 -0.000651956 0.000577014 0.000255949 - 16 1 -0.000055505 -0.000062552 -0.000165619 - 17 1 0.000411971 -0.000285375 0.000300531 - 18 8 -0.000303361 -0.000883223 -0.000726955 - 19 8 0.000222493 -0.000084818 -0.000231045 - 20 6 -0.000451333 -0.000109491 0.000109255 - 21 6 0.001258614 0.000477640 0.000468478 - 22 6 -0.000275049 0.000389733 0.000688634 - 23 6 -0.000423521 -0.000085386 0.000156503 - 24 1 -0.000001020 0.000312282 -0.000326897 - 25 1 0.000227301 -0.000017376 -0.000039740 - 26 1 0.000062295 -0.000214649 -0.000413380 - 27 1 -0.000619950 -0.000406337 -0.000433573 - 28 1 -0.000027667 -0.000295858 0.000301192 - 29 1 -0.000269195 0.000094840 0.000125535 - 30 1 0.000009541 -0.000218943 0.000189189 - 31 1 0.000166065 0.000106130 -0.000208038 - 32 1 -0.000174805 0.000205479 0.000122099 - 33 1 0.000071386 0.000116305 -0.000110515 - 34 8 -0.000427022 0.001086907 -0.001721470 - 35 8 -0.003265822 0.000069050 -0.000252379 - 36 6 -0.000592493 -0.000130878 -0.000182085 - 37 6 -0.000476163 0.000110383 0.001786769 - 38 6 0.000490706 -0.000931754 -0.000596941 - 39 6 0.003001539 0.001323962 0.001057117 - 40 1 -0.000539533 -0.000041468 -0.000185067 - 41 1 0.000144666 0.000137247 0.000421164 - 42 1 0.000016331 0.000070032 0.000208068 - 43 1 0.006137239 0.050076401 -0.051811281 - 44 1 0.000687956 0.000342291 0.000370504 - 45 1 -0.000356679 0.000724797 0.000265806 - 46 1 0.000828211 -0.000030146 -0.000735299 - 47 1 -0.000313310 -0.000016362 -0.000144909 - 48 1 -0.054293992 -0.054078247 0.038483641 - 49 1 -0.000107501 -0.000066736 0.000020284 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.054293992 RMS 0.010191824 - Leave Link 716 at Wed May 18 19:14:50 2022, MaxMem= 6039797760 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.130063485 RMS 0.014455850 - Search for a local minimum. - Step number 3 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14456D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 - ITU= 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.68779. - Iteration 1 RMS(Cart)= 0.03731588 RMS(Int)= 0.00174387 - Iteration 2 RMS(Cart)= 0.00305265 RMS(Int)= 0.00023930 - Iteration 3 RMS(Cart)= 0.00001721 RMS(Int)= 0.00023892 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023892 - ITry= 1 IFail=0 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.07391 -0.03172 -0.07285 0.00000 -0.07301 4.00089 - R2 3.89391 0.01292 0.04399 0.00000 0.04421 3.93812 - R3 3.98975 0.00183 -0.01042 0.00000 -0.01042 3.97933 - R4 3.96868 -0.00106 -0.01876 0.00000 -0.01877 3.94991 - R5 3.93966 0.01212 0.00897 0.00000 0.00901 3.94867 - R6 3.98375 -0.02982 -0.01471 0.00000 -0.01469 3.96906 - R7 2.72011 -0.01385 -0.01238 0.00000 -0.01252 2.70760 - R8 2.69750 -0.03469 0.00307 0.00000 0.00307 2.70056 - R9 2.69829 0.00428 0.00340 0.00000 0.00372 2.70201 - R10 2.71033 -0.00293 -0.00220 0.00000 -0.00220 2.70813 - R11 2.84463 -0.00859 0.00287 0.00000 0.00262 2.84726 - R12 2.06865 0.00071 0.00000 0.00000 0.00000 2.06865 - R13 2.06480 -0.00010 -0.00029 0.00000 -0.00029 2.06451 - R14 2.06392 -0.00017 -0.00053 0.00000 -0.00053 2.06340 - R15 2.06697 0.00003 0.00027 0.00000 0.00027 2.06724 - R16 2.05348 0.01169 0.00474 0.00000 0.00474 2.05822 - R17 2.05843 0.00126 -0.00249 0.00000 -0.00249 2.05594 - R18 2.05740 -0.00075 0.00292 0.00000 0.00292 2.06032 - R19 2.05507 -0.00177 0.00078 0.00000 0.00078 2.05584 - R20 2.06146 0.00069 0.00018 0.00000 0.00018 2.06164 - R21 2.06296 -0.00020 0.00048 0.00000 0.00048 2.06344 - R22 2.70464 -0.00023 0.00105 0.00000 0.00105 2.70568 - R23 2.70909 -0.00177 -0.00057 0.00000 -0.00057 2.70852 - R24 2.70234 0.00041 -0.00032 0.00000 -0.00033 2.70201 - R25 2.70549 0.00070 -0.00020 0.00000 -0.00020 2.70530 - R26 2.84706 -0.00193 0.00093 0.00000 0.00095 2.84801 - R27 2.06868 -0.00126 0.00025 0.00000 0.00025 2.06893 - R28 2.06328 0.00070 -0.00007 0.00000 -0.00007 2.06321 - R29 2.06459 -0.00058 -0.00001 0.00000 -0.00001 2.06458 - R30 2.07104 0.00008 0.00016 0.00000 0.00016 2.07119 - R31 2.06156 0.00089 -0.00021 0.00000 -0.00021 2.06135 - R32 2.06502 -0.00095 -0.00005 0.00000 -0.00005 2.06497 - R33 2.05430 -0.00021 0.00049 0.00000 0.00049 2.05479 - R34 2.06496 0.00017 -0.00032 0.00000 -0.00032 2.06464 - R35 2.05375 0.00017 0.00126 0.00000 0.00126 2.05501 - R36 2.06122 -0.00032 0.00008 0.00000 0.00008 2.06130 - R37 2.70641 0.01346 0.00150 0.00000 0.00149 2.70790 - R38 2.70983 -0.00012 -0.00008 0.00000 -0.00008 2.70975 - R39 2.70735 -0.00999 -0.00207 0.00000 -0.00211 2.70524 - R40 2.69861 -0.08398 0.00128 0.00000 0.00128 2.69988 - R41 2.85013 0.01454 0.00047 0.00000 0.00043 2.85057 - R42 2.06881 0.00063 -0.00035 0.00000 -0.00035 2.06845 - R43 2.06418 -0.00074 -0.00003 0.00000 -0.00003 2.06415 - R44 2.06480 0.00003 -0.00007 0.00000 -0.00007 2.06473 - R45 2.07198 0.04949 0.00090 0.00000 0.00090 2.07288 - R46 2.06340 -0.00162 -0.00002 0.00000 -0.00002 2.06338 - R47 2.06641 0.00028 -0.00022 0.00000 -0.00022 2.06620 - R48 2.05584 -0.00080 0.00069 0.00000 0.00069 2.05653 - R49 2.06156 -0.00003 -0.00018 0.00000 -0.00018 2.06139 - R50 2.06195 -0.02353 0.00311 0.00000 0.00311 2.06506 - R51 2.05466 -0.00060 -0.00051 0.00000 -0.00051 2.05415 - A1 1.38579 -0.01219 -0.02455 0.00000 -0.02449 1.36130 - A2 1.59300 0.01306 0.02829 0.00000 0.02838 1.62138 - A3 1.63469 0.00458 0.01045 0.00000 0.01045 1.64515 - A4 1.75236 -0.02529 -0.05354 0.00000 -0.05363 1.69873 - A5 1.61418 -0.00266 0.00478 0.00000 0.00467 1.61885 - A6 1.68933 -0.00137 -0.00189 0.00000 -0.00224 1.68709 - A7 1.63642 0.00868 -0.00203 0.00000 -0.00149 1.63493 - A8 1.35207 0.00050 0.00304 0.00000 0.00304 1.35510 - A9 1.67976 0.00969 0.00463 0.00000 0.00463 1.68440 - A10 1.60992 0.01507 0.02471 0.00000 0.02473 1.63465 - A11 1.62228 0.01084 0.00638 0.00000 0.00632 1.62860 - A12 1.35986 -0.01916 -0.00517 0.00000 -0.00520 1.35466 - A13 1.90420 0.02051 0.06305 0.00000 0.06274 1.96694 - A14 2.26782 -0.02768 -0.05570 0.00000 -0.05357 2.21424 - A15 1.91230 -0.00294 0.04231 0.00000 0.04196 1.95426 - A16 1.97589 0.00401 0.00356 0.00000 0.00384 1.97973 - A17 2.22820 0.00325 -0.00458 0.00000 -0.00479 2.22341 - A18 1.98495 -0.00648 0.00114 0.00000 0.00103 1.98598 - A19 1.91416 -0.00477 -0.02330 0.00000 -0.02308 1.89108 - A20 1.89751 0.00024 0.00051 0.00000 0.00054 1.89805 - A21 1.91072 0.00121 0.00694 0.00000 0.00679 1.91751 - A22 1.94260 -0.00264 0.00399 0.00000 0.00357 1.94617 - A23 1.90429 0.00689 0.00849 0.00000 0.00883 1.91313 - A24 1.89427 -0.00085 0.00351 0.00000 0.00356 1.89784 - A25 1.88636 -0.01198 -0.00430 0.00000 -0.00455 1.88181 - A26 1.91408 0.00559 0.00437 0.00000 0.00439 1.91847 - A27 1.90821 0.00315 -0.00332 0.00000 -0.00318 1.90503 - A28 1.90786 -0.00391 0.00655 0.00000 0.00647 1.91433 - A29 1.94870 0.00843 -0.00305 0.00000 -0.00283 1.94587 - A30 1.89850 -0.00120 -0.00016 0.00000 -0.00019 1.89830 - A31 1.87354 -0.06473 0.02741 0.00000 0.02755 1.90110 - A32 1.85755 0.01230 0.00993 0.00000 0.01009 1.86764 - A33 1.93791 0.01130 -0.01638 0.00000 -0.01638 1.92153 - A34 1.88048 0.02231 0.03159 0.00000 0.03191 1.91240 - A35 1.98778 0.01647 -0.04472 0.00000 -0.04473 1.94305 - A36 1.92093 0.00144 -0.00441 0.00000 -0.00440 1.91653 - A37 1.87869 0.00019 -0.00074 0.00000 -0.00074 1.87795 - A38 1.90800 -0.00240 0.00223 0.00000 0.00223 1.91023 - A39 1.91843 0.00048 0.00028 0.00000 0.00028 1.91871 - A40 1.92028 0.00067 -0.00017 0.00000 -0.00017 1.92011 - A41 1.92426 0.00071 -0.00102 0.00000 -0.00102 1.92324 - A42 1.91384 0.00032 -0.00055 0.00000 -0.00055 1.91330 - A43 1.98441 -0.00028 -0.00099 0.00000 -0.00099 1.98342 - A44 2.23225 0.00338 -0.00253 0.00000 -0.00254 2.22971 - A45 1.97319 -0.00226 0.00275 0.00000 0.00276 1.97595 - A46 1.97394 -0.00109 0.00205 0.00000 0.00206 1.97599 - A47 2.23040 0.00063 -0.01018 0.00000 -0.01019 2.22020 - A48 1.97218 -0.00050 0.00532 0.00000 0.00533 1.97751 - A49 1.88219 -0.00050 -0.00050 0.00000 -0.00051 1.88169 - A50 1.90555 0.00030 -0.00095 0.00000 -0.00095 1.90460 - A51 1.91982 -0.00010 0.00074 0.00000 0.00074 1.92055 - A52 1.94112 0.00052 -0.00039 0.00000 -0.00038 1.94074 - A53 1.91424 -0.00054 0.00075 0.00000 0.00074 1.91498 - A54 1.90090 0.00032 0.00035 0.00000 0.00035 1.90126 - A55 1.88173 0.00255 -0.00283 0.00000 -0.00283 1.87890 - A56 1.91786 -0.00020 0.00091 0.00000 0.00091 1.91877 - A57 1.90531 -0.00173 -0.00092 0.00000 -0.00091 1.90439 - A58 1.91815 0.00058 0.00132 0.00000 0.00131 1.91947 - A59 1.94347 -0.00141 0.00074 0.00000 0.00075 1.94421 - A60 1.89730 0.00020 0.00075 0.00000 0.00075 1.89805 - A61 1.91211 -0.00136 0.00028 0.00000 0.00028 1.91239 - A62 1.92426 0.00040 -0.00021 0.00000 -0.00021 1.92405 - A63 1.87561 0.00013 -0.00128 0.00000 -0.00128 1.87433 - A64 1.91552 0.00032 0.00005 0.00000 0.00005 1.91557 - A65 1.91650 -0.00010 0.00045 0.00000 0.00045 1.91695 - A66 1.91947 0.00059 0.00070 0.00000 0.00070 1.92018 - A67 1.92615 -0.00009 0.00061 0.00000 0.00061 1.92676 - A68 1.87519 0.00021 -0.00145 0.00000 -0.00145 1.87374 - A69 1.90841 0.00019 0.00116 0.00000 0.00116 1.90957 - 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D89 -1.66603 -0.00150 -0.00168 0.00000 -0.00169 -1.66771 - D90 0.42588 -0.00047 -0.00173 0.00000 -0.00174 0.42415 - D91 -1.11885 0.00045 -0.00372 0.00000 -0.00371 -1.12256 - D92 0.99099 0.00023 -0.00361 0.00000 -0.00361 0.98738 - D93 3.08290 0.00125 -0.00366 0.00000 -0.00365 3.07924 - D94 -0.70387 0.00124 -0.00209 0.00000 -0.00209 -0.70596 - D95 -2.79419 -0.00087 -0.00251 0.00000 -0.00250 -2.79669 - D96 1.40978 0.00006 -0.00342 0.00000 -0.00341 1.40637 - D97 2.87774 0.00289 0.00620 0.00000 0.00618 2.88392 - D98 0.78741 0.00077 0.00578 0.00000 0.00577 0.79318 - D99 -1.29180 0.00170 0.00487 0.00000 0.00486 -1.28694 - D100 -1.56545 0.00181 0.00195 0.00000 0.00194 -1.56351 - D101 0.52507 0.00151 0.00188 0.00000 0.00187 0.52694 - D102 2.61229 0.00166 0.00060 0.00000 0.00060 2.61288 - D103 1.05738 -0.00073 -0.00305 0.00000 -0.00304 1.05434 - D104 -3.13528 -0.00103 -0.00312 0.00000 -0.00311 -3.13839 - D105 -1.04807 -0.00088 -0.00440 0.00000 -0.00439 -1.05246 - D106 0.85198 -0.00076 -0.00275 0.00000 -0.00273 0.84925 - D107 2.94212 0.00086 -0.00258 0.00000 -0.00258 2.93954 - D108 -1.23767 0.00058 -0.00027 0.00000 -0.00026 -1.23793 - D109 -1.23688 -0.00112 -0.00103 0.00000 -0.00103 -1.23791 - D110 0.85326 0.00050 -0.00087 0.00000 -0.00087 0.85239 - D111 2.95665 0.00022 0.00144 0.00000 0.00144 2.95809 - D112 2.94251 -0.00149 -0.00172 0.00000 -0.00172 2.94079 - D113 -1.25054 0.00013 -0.00156 0.00000 -0.00156 -1.25210 - D114 0.85285 -0.00016 0.00076 0.00000 0.00075 0.85361 - D115 -0.69061 -0.00929 -0.00863 0.00000 -0.00866 -0.69927 - D116 1.41733 -0.00606 -0.00682 0.00000 -0.00684 1.41049 - D117 -2.78520 -0.00655 -0.00569 0.00000 -0.00571 -2.79092 - D118 2.89380 -0.00615 -0.00109 0.00000 -0.00111 2.89269 - D119 -1.28145 -0.00293 0.00072 0.00000 0.00071 -1.28074 - D120 0.79921 -0.00342 0.00185 0.00000 0.00184 0.80104 - D121 2.56391 -0.00074 0.00309 0.00000 0.00309 2.56700 - D122 -1.61608 -0.00020 0.00396 0.00000 0.00395 -1.61213 - D123 0.47573 -0.00185 0.00382 0.00000 0.00381 0.47954 - D124 -1.09943 0.00166 -0.00235 0.00000 -0.00235 -1.10178 - D125 1.00377 0.00220 -0.00149 0.00000 -0.00148 1.00228 - D126 3.09557 0.00055 -0.00163 0.00000 -0.00162 3.09395 - D127 -0.60813 -0.00601 0.01333 0.00000 0.01331 -0.59482 - D128 -2.68987 -0.00322 0.01292 0.00000 0.01290 -2.67697 - D129 1.52330 0.01576 0.01115 0.00000 0.01112 1.53443 - D130 3.04710 0.01671 -0.01486 0.00000 -0.01487 3.03224 - D131 0.96536 0.01949 -0.01527 0.00000 -0.01527 0.95009 - D132 -1.10465 0.03848 -0.01704 0.00000 -0.01705 -1.12170 - D133 2.63531 0.01907 -0.03300 0.00000 -0.03302 2.60229 - D134 -1.53671 0.00725 -0.03672 0.00000 -0.03674 -1.57345 - D135 0.55048 -0.01154 -0.03706 0.00000 -0.03708 0.51340 - D136 -1.09519 0.01492 0.00143 0.00000 0.00145 -1.09374 - D137 1.01597 0.00310 -0.00229 0.00000 -0.00227 1.01370 - D138 3.10316 -0.01569 -0.00262 0.00000 -0.00261 3.10055 - D139 0.83246 -0.00783 -0.00729 0.00000 -0.00733 0.82513 - D140 2.91857 -0.00853 -0.00844 0.00000 -0.00846 2.91010 - D141 -1.25337 -0.00314 -0.00921 0.00000 -0.00922 -1.26259 - D142 -1.25140 -0.00383 -0.00866 0.00000 -0.00869 -1.26008 - D143 0.83471 -0.00453 -0.00981 0.00000 -0.00982 0.82489 - D144 2.94596 0.00087 -0.01057 0.00000 -0.01058 2.93538 - D145 2.92969 -0.00434 -0.01103 0.00000 -0.01105 2.91863 - D146 -1.26739 -0.00504 -0.01218 0.00000 -0.01219 -1.27958 - D147 0.84386 0.00036 -0.01294 0.00000 -0.01295 0.83091 - Item Value Threshold Converged? - Maximum Force 0.130063 0.000015 NO - RMS Force 0.014456 0.000010 NO - Maximum Displacement 0.311287 0.000060 NO - RMS Displacement 0.038129 0.000040 NO - Predicted change in Energy=-2.332893D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 19:14:50 2022, MaxMem= 6039797760 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.367724 42.094487 23.448003 - 2 8 0 37.076437 43.753484 23.197475 - 3 8 0 39.544923 43.668454 24.140635 - 4 6 0 37.751735 45.007819 23.350858 - 5 6 0 38.798688 44.854854 24.423539 - 6 6 0 35.967710 43.849290 22.300924 - 7 6 0 40.782791 43.579535 24.857219 - 8 1 0 38.198270 45.286724 22.391095 - 9 1 0 37.037226 45.780778 23.643339 - 10 1 0 39.462010 45.722151 24.416374 - 11 1 0 38.346118 44.766149 25.415513 - 12 1 0 36.335196 44.121914 21.312541 - 13 1 0 35.506050 42.865013 22.259408 - 14 1 0 35.248094 44.579576 22.671778 - 15 1 0 41.263039 42.646681 24.569667 - 16 1 0 41.418731 44.424748 24.589983 - 17 1 0 40.592139 43.589559 25.932324 - 18 8 0 39.710200 40.640124 24.166928 - 19 8 0 37.530538 41.586865 25.294726 - 20 6 0 39.229726 39.933049 25.315493 - 21 6 0 38.442472 40.903322 26.158203 - 22 6 0 40.691952 39.907773 23.422521 - 23 6 0 36.499756 42.286837 25.999676 - 24 1 0 38.604470 39.096787 24.986284 - 25 1 0 40.069960 39.541537 25.892347 - 26 1 0 37.890234 40.363697 26.931155 - 27 1 0 39.098108 41.637083 26.640916 - 28 1 0 41.582064 39.762239 24.036043 - 29 1 0 40.290160 38.938044 23.118776 - 30 1 0 40.941599 40.498753 22.544600 - 31 1 0 36.934488 43.042409 26.658318 - 32 1 0 35.865370 42.764424 25.256677 - 33 1 0 35.918249 41.577427 26.589947 - 34 8 0 37.136130 40.778206 22.391226 - 35 8 0 39.218581 42.124823 21.527968 - 36 6 0 37.721612 40.320321 21.166106 - 37 6 0 38.430198 41.484321 20.519232 - 38 6 0 36.172730 39.865157 22.933793 - 39 6 0 40.043977 43.157484 20.986153 - 40 1 0 38.420257 39.507823 21.389368 - 41 1 0 36.942701 39.944949 20.498636 - 42 1 0 39.076906 41.120711 19.717143 - 43 1 0 37.732108 42.219162 20.099816 - 44 1 0 35.335421 39.763056 22.240450 - 45 1 0 36.635231 38.888065 23.097724 - 46 1 0 35.824932 40.275798 23.879699 - 47 1 0 40.754867 42.728554 20.278632 - 48 1 0 39.416486 43.897015 20.482640 - 49 1 0 40.576236 43.620869 21.812932 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.117181 0.000000 - 3 O 2.083964 2.643899 0.000000 - 4 C 2.979325 1.432798 2.373430 0.000000 - 5 C 2.959227 2.383778 1.429842 1.506703 0.000000 - 6 C 3.186722 1.429076 4.026623 2.372193 3.678463 - 7 C 3.166040 4.064735 1.433080 3.673747 2.398163 - 8 H 3.366920 2.063876 2.737365 1.094682 2.162832 - 9 H 3.923917 2.076115 3.316287 1.092490 2.137474 - 10 H 3.910901 3.324503 2.073783 2.137904 1.091902 - 11 H 3.318032 2.749049 2.065764 2.162058 1.093938 - 12 H 3.577964 2.058678 4.301870 2.635554 4.035381 - 13 H 3.193063 2.033585 4.527364 3.290286 4.414113 - 14 H 4.063285 2.074036 4.631460 2.629213 3.968774 - 15 H 3.153711 4.542638 2.044507 4.403376 3.312161 - 16 H 4.005356 4.609251 2.070037 3.914366 2.660324 - 17 H 3.654465 4.457178 2.076785 4.091861 2.663433 - 18 O 2.105770 4.191606 3.032950 4.855750 4.319798 - 19 O 2.090202 3.049411 3.118121 3.940872 3.612052 - 20 C 2.983686 4.870152 3.928472 5.638931 5.020513 - 21 C 2.961359 4.330749 3.596100 5.020478 4.330191 - 22 C 3.191301 5.283189 3.996759 5.887315 5.390742 - 23 C 3.168175 3.214956 3.825955 3.998428 3.789987 - 24 H 3.377657 5.217236 4.743386 6.192098 5.788760 - 25 H 3.923006 5.827865 4.513934 6.458604 5.657284 - 26 H 3.918671 5.108159 4.631027 5.865627 5.223401 - 27 H 3.307169 4.519247 3.252308 4.898883 3.919242 - 28 H 4.014617 6.077327 4.406744 6.531233 5.816534 - 29 H 3.710429 5.789877 4.896565 6.583284 6.239835 - 30 H 3.160275 5.094997 3.813795 5.581842 5.205584 - 31 H 3.641269 3.535988 3.680357 3.933194 3.428474 - 32 H 3.159413 2.585583 3.949928 3.496189 3.697076 - 33 H 4.017349 4.193506 4.850184 5.061715 4.871528 - 34 O 2.089545 3.083161 4.149247 4.380581 4.849068 - 35 O 2.100337 3.166792 3.052102 3.712982 4.001714 - 36 C 2.961787 4.040955 4.835523 5.171720 5.686208 - 37 C 2.992308 3.762280 4.373512 4.570936 5.171063 - 38 C 3.170540 4.000663 5.224291 5.395755 5.831988 - 39 C 3.162356 3.748527 3.234332 3.777558 4.030811 - 40 H 3.306292 4.806322 5.113237 5.877441 6.159557 - 41 H 3.917905 4.669749 5.822389 5.867057 6.554138 - 42 H 3.920523 4.800633 5.126141 5.483573 6.014266 - 43 H 3.410266 3.518457 4.659932 4.283254 5.174848 - 44 H 4.011062 4.457639 6.048366 5.880401 6.533491 - 45 H 3.661335 4.886401 5.692634 6.225917 6.483896 - 46 H 3.155912 3.758456 5.041481 5.136561 5.486961 - 47 H 4.018135 4.806347 4.154810 4.863376 5.052529 - 48 H 3.625243 3.587026 3.667379 3.497421 4.102416 - 49 H 3.143378 3.766050 2.546384 3.502378 3.390821 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.458244 0.000000 - 8 H 2.655136 3.959295 0.000000 - 9 H 2.583910 4.510902 1.777703 0.000000 - 10 H 4.493648 2.555311 2.426600 2.545701 0.000000 - 11 H 4.024689 2.767150 3.072452 2.425545 1.776916 - 12 H 1.089161 5.713144 2.447673 2.945725 4.687376 - 13 H 1.087959 5.924793 3.623545 3.572318 5.335293 - 14 H 1.090274 6.033997 3.046700 2.363856 4.701721 - 15 H 5.885064 1.087906 4.594433 5.342110 3.567312 - 16 H 5.940082 1.090972 3.993680 4.683219 2.354178 - 17 H 5.885565 1.091925 4.599053 4.762174 2.850131 - 18 O 5.271333 3.204230 5.199078 5.817668 5.094194 - 19 O 4.064954 3.839179 4.750357 4.534241 4.647867 - 20 C 5.921598 3.989848 6.186909 6.465222 5.863111 - 21 C 5.448099 3.785733 5.784890 5.664701 5.224418 - 22 C 6.253959 3.943152 6.017923 6.920836 6.025569 - 23 C 4.050321 4.617431 4.990604 4.248390 4.804495 - 24 H 6.062174 4.985657 6.724235 6.995391 6.704895 - 25 H 6.948634 4.229071 6.983492 7.292711 6.383422 - 26 H 6.106104 4.796844 6.703972 6.393914 6.124348 - 27 H 5.790404 3.129353 5.673673 5.513883 4.665703 - 28 H 7.157905 3.985588 6.684000 7.551992 6.337178 - 29 H 6.593390 4.980794 6.723932 7.594719 6.956558 - 30 H 6.002087 3.855469 5.520334 6.659665 5.742526 - 31 H 4.535703 4.282744 4.984304 4.074227 4.312272 - 32 H 3.150220 5.000501 4.473923 3.615869 4.731815 - 33 H 4.853816 5.538462 6.048781 5.253835 5.870383 - 34 O 3.287084 5.217922 4.631941 5.157839 5.826966 - 35 O 3.760241 3.955611 3.432731 4.753853 4.619839 - 36 C 4.100927 5.798070 5.137408 6.035036 6.540106 - 37 C 3.851149 5.361227 4.244518 5.491808 5.849064 - 38 C 4.039291 6.224857 5.812979 6.020414 6.879083 - 39 C 4.338568 3.963474 3.148676 4.794044 4.322340 - 40 H 5.068950 5.846913 5.869278 6.807578 6.990413 - 41 H 4.409391 6.852282 5.804517 6.629857 7.421028 - 42 H 4.877312 5.947793 5.027692 6.425849 6.588196 - 43 H 3.258112 5.812931 3.857098 5.071935 5.822041 - 44 H 4.135306 7.147505 6.223304 6.409151 7.567971 - 45 H 5.068947 6.504458 6.624595 6.925951 7.512273 - 46 H 3.909317 6.037433 5.740911 5.641838 6.571081 - 47 H 5.316257 4.657082 4.188427 5.870109 5.268208 - 48 H 3.899037 4.593966 2.656603 4.381718 4.336756 - 49 H 4.639917 3.051566 2.960417 4.532128 3.526300 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.614458 0.000000 - 13 H 4.652021 1.778719 0.000000 - 14 H 4.142541 1.799659 1.782222 0.000000 - 15 H 3.703515 6.088416 6.207084 6.596789 0.000000 - 16 H 3.199845 6.056043 6.544017 6.463764 1.784986 - 17 H 2.587676 6.304551 6.315345 6.337990 1.787725 - 18 O 4.521478 5.626814 5.124807 6.137194 2.569003 - 19 O 3.284449 4.869611 3.865924 4.587562 3.947212 - 20 C 4.914227 6.476768 5.639312 6.665797 3.471947 - 21 C 3.934756 6.187114 5.260362 5.989495 3.676731 - 22 C 5.751414 6.418124 6.082079 7.212832 3.023856 - 23 C 3.145995 5.036250 3.912971 4.230628 4.986309 - 24 H 5.691454 6.625549 5.588881 6.832509 4.454583 - 25 H 5.522279 7.476826 6.713644 7.681425 3.579782 - 26 H 4.678310 6.936221 5.810864 6.549568 4.707915 - 27 H 3.443567 6.496125 5.797267 6.263779 3.161690 - 28 H 6.116649 7.345328 7.049935 8.073855 2.950684 - 29 H 6.559048 6.765850 6.248785 7.579520 4.099460 - 30 H 5.761018 5.988673 5.935126 7.006090 2.969481 - 31 H 2.551185 5.486512 4.628425 4.593399 4.822387 - 32 H 3.191590 4.197586 3.020406 3.218309 5.442488 - 33 H 4.176337 5.873609 4.536668 4.981371 5.813056 - 34 O 5.149181 3.603532 2.651283 4.253681 5.026747 - 35 O 4.780251 3.514070 3.855616 4.806130 3.701902 - 36 C 6.181654 4.049160 3.546757 5.150397 5.434877 - 37 C 5.895000 3.460530 3.672215 4.933543 5.077607 - 38 C 5.907814 4.557942 3.146172 4.811378 6.026957 - 39 C 5.008968 3.845999 4.722235 5.278653 3.819503 - 40 H 6.623090 5.063913 4.529933 6.117995 5.296050 - 41 H 7.027747 4.298668 3.700143 5.392032 6.522115 - 42 H 6.804020 4.366863 4.717703 5.945874 5.536673 - 43 H 5.926279 2.653776 3.168012 4.284492 5.712252 - 44 H 6.646522 4.567298 3.106704 4.836583 6.991223 - 45 H 6.546079 5.538057 4.218286 5.873574 6.140881 - 46 H 5.373858 4.652234 3.071004 4.507141 5.972449 - 47 H 6.028384 4.748042 5.611789 6.283151 4.321797 - 48 H 5.121944 3.199009 4.417403 4.757490 4.655844 - 49 H 4.389041 4.299750 5.145624 5.481408 3.003386 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784006 0.000000 - 18 O 4.173899 3.548747 0.000000 - 19 O 4.865006 3.713585 2.630432 0.000000 - 20 C 5.049106 3.950533 1.431787 2.371240 0.000000 - 21 C 4.870100 3.447892 2.375202 1.429842 1.507103 - 22 C 4.721677 4.456974 1.433288 4.039683 2.392088 - 23 C 5.545648 4.295255 4.046923 1.431582 3.668946 - 24 H 6.038567 5.003081 2.067819 2.729278 1.094833 - 25 H 5.230782 4.081758 2.076871 3.314993 1.091803 - 26 H 5.867156 4.324828 3.321091 2.074469 2.142444 - 27 H 4.166856 2.558591 2.736640 2.066887 2.162823 - 28 H 4.698139 4.384542 2.071639 4.618268 2.683218 - 29 H 5.791550 5.444616 2.081358 4.400741 2.634410 - 30 H 4.452492 4.599117 2.041636 4.514700 3.305810 - 31 H 5.128090 3.768932 4.436505 2.081650 4.091383 - 32 H 5.834465 4.845585 4.525806 2.039823 4.397617 - 33 H 6.508641 5.130925 4.596570 2.068131 3.910767 - 34 O 6.039245 5.690965 3.130179 3.039703 3.694424 - 35 O 4.416588 4.840503 3.067593 4.162614 4.375996 - 36 C 6.499073 6.453269 3.614096 4.322747 4.431907 - 37 C 5.843668 6.197385 3.956862 4.860581 5.103901 - 38 C 7.145164 6.511032 3.825558 3.222100 3.875865 - 39 C 4.059988 4.995176 4.070115 5.229533 5.459228 - 40 H 6.588697 6.481982 3.265103 4.512852 4.031192 - 41 H 7.539401 7.491766 4.647439 5.103325 5.332236 - 42 H 6.336038 6.857085 4.520244 5.806719 5.724982 - 43 H 6.214290 6.638970 4.790367 5.237129 5.888333 - 44 H 8.016130 7.476974 4.859965 4.180122 4.964917 - 45 H 7.467501 6.767283 3.697073 3.593315 3.569579 - 46 H 7.000634 6.157966 3.912869 2.574935 3.711011 - 47 H 4.680335 5.721193 4.535605 6.071322 5.959100 - 48 H 4.599756 5.583525 4.926214 5.661251 6.253349 - 49 H 3.011317 4.119542 3.895658 5.053348 5.261277 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.679026 0.000000 - 23 C 2.390270 5.465911 0.000000 - 24 H 2.159446 2.731416 3.953885 0.000000 - 25 H 2.138657 2.573139 4.504947 1.779442 0.000000 - 26 H 1.092528 4.513093 2.549422 2.428522 2.550740 - 27 H 1.096028 3.986090 2.754052 3.071578 2.428202 - 28 H 3.957610 1.090821 6.004940 3.195599 2.404378 - 29 H 4.063790 1.092737 5.820753 2.520781 2.846996 - 30 H 4.412193 1.087348 5.904639 3.659167 3.589349 - 31 H 2.664549 5.866417 1.092561 4.599182 4.761722 - 32 H 3.304225 5.900887 1.087466 4.585558 5.335696 - 33 H 2.648117 5.967292 1.090795 3.992630 4.676344 - 34 O 3.989022 3.803300 3.962556 3.423086 4.732288 - 35 O 4.851133 3.267332 5.235879 4.637465 5.142569 - 36 C 5.077456 3.752936 5.359432 4.107339 5.334660 - 37 C 5.668836 4.003763 5.865654 5.068061 5.944206 - 38 C 4.077540 4.545771 3.920602 3.273602 4.903689 - 39 C 5.864825 4.112953 6.201205 5.878987 6.094792 - 40 H 4.968873 3.074779 5.715433 3.625009 4.795777 - 41 H 5.932832 4.754721 5.995172 4.860025 6.247769 - 42 H 6.475880 4.220120 6.889976 5.664213 6.450820 - 43 H 6.240201 5.014336 6.027572 5.864113 6.796223 - 44 H 5.128621 5.487317 4.675139 4.320902 5.983417 - 45 H 4.085818 4.195508 4.471166 2.736444 4.475970 - 46 H 3.526596 4.902278 2.998995 3.215654 4.755013 - 47 H 6.576321 4.224311 7.143628 6.322652 6.491531 - 48 H 6.490217 5.117007 6.444972 6.632072 6.975826 - 49 H 5.551522 4.048610 5.993843 5.867311 5.791277 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778964 0.000000 - 28 H 4.730015 4.058379 0.000000 - 29 H 4.725079 4.594700 1.785972 0.000000 - 30 H 5.345179 4.634011 1.782429 1.786020 0.000000 - 31 H 2.857164 2.580018 6.263849 6.374535 6.280907 - 32 H 3.559135 3.692913 6.571427 6.228207 6.185202 - 33 H 2.340574 3.180827 6.472723 6.174867 6.539298 - 34 O 4.620762 4.758875 4.848087 3.723363 3.818798 - 35 O 5.836138 5.137571 4.178312 3.719477 2.578068 - 36 C 5.767678 5.796736 4.842632 3.510135 3.507193 - 37 C 6.531472 6.159907 5.026707 4.086638 3.373514 - 38 C 4.379185 5.043839 5.521453 4.224569 4.826492 - 39 C 6.912808 5.931495 4.816142 4.734170 3.209880 - 40 H 5.632482 5.707187 4.131179 2.609988 2.945109 - 41 H 6.515403 6.725824 5.836979 4.368578 4.525909 - 42 H 7.350050 6.943034 5.174375 4.219849 3.443606 - 43 H 7.080604 6.707515 6.029305 5.140378 4.386070 - 44 H 5.374993 6.085547 6.499592 5.099170 5.662419 - 45 H 4.295080 5.116353 5.110361 3.655331 4.630882 - 46 H 3.685727 4.493450 5.782106 4.723012 5.292682 - 47 H 7.619366 6.664444 4.858129 4.759237 3.184571 - 48 H 7.509803 6.567573 5.866240 5.683653 4.257444 - 49 H 6.634756 5.424914 4.565406 4.869899 3.227450 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784625 0.000000 - 33 H 1.784262 1.785880 0.000000 - 34 O 4.834806 3.710889 4.444237 0.000000 - 35 O 5.690302 5.055333 6.067575 2.625871 0.000000 - 36 C 6.180107 5.113907 5.852392 1.432958 2.372359 - 37 C 6.507931 5.537183 6.570551 2.382766 1.431551 - 38 C 4.954522 3.727735 4.045255 1.433937 4.044706 - 39 C 6.469592 5.987707 7.135876 4.011330 1.428716 - 40 H 6.516336 5.664713 6.131013 2.065569 2.739565 - 41 H 6.894637 5.634628 6.388941 2.076929 3.315269 - 42 H 7.514172 6.610763 7.577674 3.321844 2.075428 - 43 H 6.657919 5.511374 6.769322 2.771662 2.063522 - 44 H 5.729636 4.287969 4.748658 2.072634 4.600489 - 45 H 5.479594 4.503323 4.465686 2.079103 4.428819 - 46 H 4.075043 2.844461 3.008055 2.046265 4.523979 - 47 H 7.442728 6.977779 8.034343 4.621923 2.070146 - 48 H 6.710415 6.056783 7.410625 4.309258 2.067013 - 49 H 6.088900 5.897892 6.977992 4.499943 2.040241 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508455 0.000000 - 38 C 2.393936 3.680756 0.000000 - 39 C 3.670866 2.371028 5.442359 0.000000 - 40 H 1.094579 2.159578 2.750330 4.014856 0.000000 - 41 H 1.092302 2.140733 2.555233 4.491767 1.779791 - 42 H 2.139378 1.092607 4.511928 2.587287 2.414318 - 43 H 2.177770 1.096919 4.000554 2.647788 3.080236 - 44 H 2.675568 3.937383 1.091895 5.938510 3.210248 - 45 H 2.638698 4.075668 1.093384 5.857151 2.547332 - 46 H 3.311036 4.420483 1.088268 5.871717 3.677940 - 47 H 3.973391 2.647657 6.020374 1.090840 4.130042 - 48 H 4.016524 2.606760 5.725905 1.092784 4.591256 - 49 H 4.411449 3.293019 5.895131 1.087009 4.663132 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.558902 0.000000 - 43 H 2.440137 1.778066 0.000000 - 44 H 2.377046 4.712644 4.044611 0.000000 - 45 H 2.822552 4.730202 4.613762 1.786066 0.000000 - 46 H 3.576375 5.349400 4.658487 1.785962 1.787140 - 47 H 4.725407 2.390812 3.070590 6.481767 6.298257 - 48 H 4.662478 2.899857 2.408085 6.069152 6.297907 - 49 H 5.333136 3.590420 3.603972 6.521628 6.291394 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.579358 0.000000 - 48 H 6.128008 1.788347 0.000000 - 49 H 6.167326 1.783876 1.786324 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3636178 0.3632506 0.3187141 - Leave Link 202 at Wed May 18 19:14:50 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2038.9021978618 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2906 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.18D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 196 - GePol: Fraction of low-weight points (<1% of avg) = 6.74% - GePol: Cavity surface area = 368.955 Ang**2 - GePol: Cavity volume = 453.192 Ang**3 - Leave Link 301 at Wed May 18 19:14:50 2022, MaxMem= 6039797760 cpu: 2.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50990 LenP2D= 108274. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 19:14:52 2022, MaxMem= 6039797760 cpu: 40.4 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 19:14:52 2022, MaxMem= 6039797760 cpu: 5.4 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.039155 -0.038169 -0.000275 - Rot= 1.000000 -0.000112 -0.000119 -0.000326 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.154144 0.140889 0.009359 - Rot= 0.999999 0.000082 0.000022 0.001011 Ang= 0.12 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.12D-01 - Max alpha theta= 2.957 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 19:14:53 2022, MaxMem= 6039797760 cpu: 37.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25334508. - Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 700. - Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 2574 700. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 784. - Iteration 1 A^-1*A deviation from orthogonality is 1.83D-14 for 700 456. - E= -1126.64010685536 - DIIS: error= 7.76D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64010685536 IErMin= 1 ErrMin= 7.76D-05 - ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 9.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 12.441 Goal= None Shift= 0.000 - RMSDP=8.64D-06 MaxDP=3.14D-04 OVMax= 4.19D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.64D-06 CP: 1.00D+00 - E= -1126.64011455784 Delta-E= -0.000007702484 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64011455784 IErMin= 2 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 9.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.336D-01 0.966D+00 - Coeff: 0.336D-01 0.966D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=1.31D-04 DE=-7.70D-06 OVMax= 1.61D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.39D-06 CP: 1.00D+00 1.09D+00 - E= -1126.64011491733 Delta-E= -0.000000359493 Rises=F Damp=F - DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64011491733 IErMin= 2 ErrMin= 1.59D-05 - ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 6.34D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.442D-01 0.479D+00 0.565D+00 - Coeff: -0.442D-01 0.479D+00 0.565D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=5.91D-07 MaxDP=7.41D-05 DE=-3.59D-07 OVMax= 8.23D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.75D-07 CP: 1.00D+00 1.13D+00 8.48D-01 - E= -1126.64011525491 Delta-E= -0.000000337573 Rises=F Damp=F - DIIS: error= 2.26D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64011525491 IErMin= 4 ErrMin= 2.26D-06 - ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-01 0.216D-01 0.115D+00 0.876D+00 - Coeff: -0.120D-01 0.216D-01 0.115D+00 0.876D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.22D-07 MaxDP=1.10D-05 DE=-3.38D-07 OVMax= 2.58D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.42D-07 CP: 1.00D+00 1.14D+00 9.24D-01 1.20D+00 - E= -1126.64011526884 Delta-E= -0.000000013932 Rises=F Damp=F - DIIS: error= 7.81D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64011526884 IErMin= 5 ErrMin= 7.81D-07 - ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.209D-02-0.515D-01-0.355D-01 0.235D+00 0.849D+00 - Coeff: 0.209D-02-0.515D-01-0.355D-01 0.235D+00 0.849D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=9.63D-08 MaxDP=6.04D-06 DE=-1.39D-08 OVMax= 1.07D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.50D-08 CP: 1.00D+00 1.14D+00 9.58D-01 1.34D+00 1.13D+00 - E= -1126.64011527088 Delta-E= -0.000000002039 Rises=F Damp=F - DIIS: error= 2.37D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64011527088 IErMin= 6 ErrMin= 2.37D-07 - ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-11 BMatP= 1.51D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.119D-02-0.146D-01-0.153D-01 0.670D-02 0.207D+00 0.815D+00 - Coeff: 0.119D-02-0.146D-01-0.153D-01 0.670D-02 0.207D+00 0.815D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.70D-08 MaxDP=1.57D-06 DE=-2.04D-09 OVMax= 2.91D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.42D-08 CP: 1.00D+00 1.14D+00 9.67D-01 1.37D+00 1.21D+00 - CP: 1.22D+00 - E= -1126.64011527103 Delta-E= -0.000000000153 Rises=F Damp=F - DIIS: error= 9.31D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64011527103 IErMin= 7 ErrMin= 9.31D-08 - ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 9.07D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.184D-03 0.410D-03-0.139D-02-0.202D-01-0.243D-01 0.243D+00 - Coeff-Com: 0.802D+00 - Coeff: 0.184D-03 0.410D-03-0.139D-02-0.202D-01-0.243D-01 0.243D+00 - Coeff: 0.802D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=9.44D-09 MaxDP=5.45D-07 DE=-1.53D-10 OVMax= 1.25D-06 - - Error on total polarization charges = 0.02520 - SCF Done: E(RwB97X) = -1126.64011527 A.U. after 7 cycles - NFock= 7 Conv=0.94D-08 -V/T= 2.0043 - KE= 1.121843096222D+03 PE=-6.679537949178D+03 EE= 2.392152539822D+03 - Leave Link 502 at Wed May 18 19:19:54 2022, MaxMem= 6039797760 cpu: 8372.5 elap: 301.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50990 LenP2D= 108274. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 203 - Leave Link 701 at Wed May 18 19:19:59 2022, MaxMem= 6039797760 cpu: 134.5 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 19:19:59 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 19:23:13 2022, MaxMem= 6039797760 cpu: 5404.8 elap: 193.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45079761D+02 1.59067772D+02 8.86944230D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000792662 -0.000788973 0.000001259 - 2 8 0.003650754 0.002399178 0.002941133 - 3 8 0.000454509 -0.001108382 -0.001404837 - 4 6 -0.000197738 0.000066494 0.000544471 - 5 6 0.000303859 -0.000199169 0.000051782 - 6 6 0.000799670 -0.006112569 0.001133257 - 7 6 -0.000696153 0.001378653 0.000391047 - 8 1 0.000733192 -0.000064659 -0.000045930 - 9 1 -0.000145040 -0.000271435 -0.000174507 - 10 1 -0.000215839 0.000157930 -0.000233693 - 11 1 0.000030194 -0.000155146 0.000517353 - 12 1 -0.014559620 -0.007740103 0.035305557 - 13 1 -0.000540107 0.000447777 -0.000483035 - 14 1 0.000766312 0.001087410 -0.000875489 - 15 1 -0.000630136 0.000595069 0.000210891 - 16 1 -0.000021704 -0.000099547 -0.000193679 - 17 1 0.000464763 -0.000236540 0.000264249 - 18 8 -0.000381986 -0.000570080 -0.000265279 - 19 8 -0.000235845 -0.000019022 -0.000076440 - 20 6 -0.000411480 -0.000195670 0.000045470 - 21 6 0.001338936 0.000598474 0.000442966 - 22 6 -0.000418155 0.000462364 0.000542540 - 23 6 -0.000439809 -0.000232004 -0.000010453 - 24 1 0.000044645 0.000314338 -0.000336118 - 25 1 0.000290260 0.000039100 -0.000058270 - 26 1 0.000086974 -0.000296209 -0.000443323 - 27 1 -0.000603815 -0.000462310 -0.000437068 - 28 1 0.000036313 -0.000220654 0.000221342 - 29 1 -0.000214878 0.000009269 0.000200338 - 30 1 0.000036591 -0.000118397 0.000054002 - 31 1 0.000223166 0.000102181 -0.000190808 - 32 1 0.000097868 -0.000171210 0.000471347 - 33 1 0.000111106 0.000138789 -0.000169040 - 34 8 0.000010551 0.000440745 -0.001050159 - 35 8 -0.001868780 -0.000503548 -0.000518916 - 36 6 -0.001227452 0.000411649 0.000003179 - 37 6 -0.000685749 -0.000382287 0.001546176 - 38 6 0.000438140 -0.001019970 -0.000727504 - 39 6 0.001206842 0.001423086 0.000684584 - 40 1 -0.000502974 0.000111533 -0.000028660 - 41 1 0.000217096 0.000034148 0.000409101 - 42 1 -0.000159525 0.000009847 0.000073514 - 43 1 0.045876163 0.058241150 -0.067559524 - 44 1 0.000576660 0.000372206 0.000293103 - 45 1 -0.000313357 0.000710885 0.000349906 - 46 1 0.000712586 -0.000029109 -0.000666863 - 47 1 -0.000224199 0.000180784 -0.000153169 - 48 1 -0.033002097 -0.048739964 0.029275320 - 49 1 -0.000018049 0.000003899 0.000128878 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.067559524 RMS 0.010434756 - Leave Link 716 at Wed May 18 19:23:13 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.094961782 RMS 0.013317173 - Search for a local minimum. - Step number 4 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .13317D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 4 - ITU= 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.00342 0.00002 0.00030 0.00067 0.00196 - Eigenvalues --- 0.00233 0.00278 0.00338 0.00384 0.00447 - Eigenvalues --- 0.00603 0.00658 0.00740 0.00916 0.01054 - Eigenvalues --- 0.01154 0.01515 0.02060 0.02129 0.02362 - Eigenvalues --- 0.02599 0.02934 0.03201 0.03461 0.03545 - Eigenvalues --- 0.03971 0.04144 0.04345 0.04500 0.04608 - Eigenvalues --- 0.04783 0.04799 0.05130 0.05354 0.05448 - Eigenvalues --- 0.05573 0.05668 0.06060 0.06141 0.06190 - Eigenvalues --- 0.06228 0.06276 0.06321 0.06351 0.06381 - Eigenvalues --- 0.06465 0.06496 0.06572 0.06596 0.06971 - Eigenvalues --- 0.07253 0.07564 0.07877 0.08160 0.08214 - Eigenvalues --- 0.08337 0.08344 0.08558 0.08905 0.09052 - Eigenvalues --- 0.09186 0.10407 0.10899 0.11581 0.11884 - Eigenvalues --- 0.12266 0.12384 0.12554 0.13173 0.13408 - Eigenvalues --- 0.13560 0.13605 0.13641 0.15413 0.15924 - Eigenvalues --- 0.17582 0.17867 0.17991 0.18309 0.18688 - Eigenvalues --- 0.18780 0.19020 0.19136 0.19286 0.19394 - Eigenvalues --- 0.19737 0.19886 0.20309 0.21098 0.22409 - Eigenvalues --- 0.24449 0.25278 0.27748 0.28037 0.28103 - Eigenvalues --- 0.29427 0.29929 0.30779 0.31010 0.31891 - Eigenvalues --- 0.32103 0.32680 0.33444 0.33778 0.33939 - Eigenvalues --- 0.34003 0.34020 0.34098 0.34181 0.34265 - Eigenvalues --- 0.34316 0.34343 0.34401 0.34465 0.34511 - Eigenvalues --- 0.34557 0.34667 0.34693 0.34971 0.35030 - Eigenvalues --- 0.35087 0.35433 0.35504 0.35553 0.35662 - Eigenvalues --- 0.35702 0.35808 0.35999 0.36123 0.36273 - Eigenvalues --- 0.36448 0.37133 0.37688 0.37896 0.38093 - Eigenvalues --- 5.19031 6.97406 11.53698 24.30848 49.14727 - Eigenvalues --- 1675.25510 - Eigenvalue 1 is -3.42D-03 should be greater than 0.000000 Eigenvector: - D134 D135 D133 D45 D48 - 1 0.29747 0.25504 0.24718 0.17444 -0.15825 - D22 D129 D43 D130 D21 - 1 0.15702 -0.15578 0.14784 0.14028 0.13807 - RFO step: Lambda=-3.44263562D-03 EMin=-3.42326709D-03 - I= 1 Eig= -3.42D-03 Dot1= -1.33D-04 - I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.33D-04. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.06D-03. - Quartic linear search produced a step of 0.05210. - Iteration 1 RMS(Cart)= 0.07116124 RMS(Int)= 0.00235233 - Iteration 2 RMS(Cart)= 0.00346309 RMS(Int)= 0.00081004 - Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00081003 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081003 - ITry= 1 IFail=0 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.00089 -0.00536 0.00171 0.02097 0.02286 4.02375 - R2 3.93812 0.00129 -0.00103 -0.03217 -0.03302 3.90510 - R3 3.97933 0.00299 0.00025 0.01637 0.01635 3.99568 - R4 3.94991 -0.00260 0.00044 -0.02156 -0.02140 3.92851 - R5 3.94867 0.00988 -0.00021 0.00007 -0.00074 3.94793 - R6 3.96906 -0.00213 0.00035 -0.04036 -0.03970 3.92936 - R7 2.70760 0.00172 0.00029 0.00164 0.00175 2.70934 - R8 2.70056 -0.01100 -0.00007 0.00085 0.00078 2.70134 - R9 2.70201 0.00061 -0.00006 0.00050 0.00023 2.70224 - R10 2.70813 -0.00169 0.00005 0.00044 0.00049 2.70862 - R11 2.84726 -0.00631 -0.00008 0.00567 0.00545 2.85271 - R12 2.06865 0.00136 -0.00000 -0.00100 -0.00100 2.06764 - R13 2.06451 -0.00052 0.00001 0.00030 0.00031 2.06482 - R14 2.06340 0.00040 0.00001 0.00075 0.00076 2.06416 - R15 2.06724 -0.00068 -0.00001 -0.00033 -0.00034 2.06690 - R16 2.05822 -0.03850 -0.00011 0.00432 0.00421 2.06242 - R17 2.05594 0.00023 0.00006 0.00186 0.00192 2.05787 - R18 2.06032 -0.00051 -0.00007 -0.00137 -0.00144 2.05888 - R19 2.05584 -0.00100 -0.00002 0.00129 0.00127 2.05712 - R20 2.06164 0.00062 -0.00000 0.00076 0.00076 2.06240 - R21 2.06344 -0.00061 -0.00001 -0.00043 -0.00045 2.06299 - R22 2.70568 0.00137 -0.00002 -0.00103 -0.00085 2.70483 - R23 2.70852 -0.00252 0.00001 -0.00359 -0.00358 2.70495 - R24 2.70201 -0.00380 0.00001 0.00217 0.00235 2.70436 - R25 2.70530 0.00171 0.00000 0.00083 0.00084 2.70613 - R26 2.84801 0.00031 -0.00002 -0.00089 -0.00051 2.84750 - R27 2.06893 -0.00101 -0.00001 0.00086 0.00085 2.06979 - R28 2.06321 0.00040 0.00000 0.00061 0.00061 2.06382 - R29 2.06458 -0.00049 0.00000 -0.00043 -0.00043 2.06415 - R30 2.07119 0.00018 -0.00000 0.00061 0.00061 2.07180 - R31 2.06135 0.00055 0.00000 -0.00067 -0.00067 2.06068 - R32 2.06497 -0.00009 0.00000 -0.00046 -0.00046 2.06451 - R33 2.05479 -0.00076 -0.00001 -0.00371 -0.00372 2.05107 - R34 2.06464 0.00091 0.00001 0.00050 0.00051 2.06515 - R35 2.05501 -0.00011 -0.00003 0.00030 0.00027 2.05528 - R36 2.06130 -0.00103 -0.00000 -0.00022 -0.00022 2.06108 - R37 2.70790 0.03226 -0.00004 0.00461 0.00477 2.71267 - R38 2.70975 0.00100 0.00000 -0.00176 -0.00176 2.70799 - R39 2.70524 -0.02383 0.00005 0.00110 0.00197 2.70721 - R40 2.69988 -0.06647 -0.00003 -0.00268 -0.00271 2.69718 - R41 2.85057 0.02957 -0.00001 0.00576 0.00519 2.85576 - R42 2.06845 0.00029 0.00001 -0.00107 -0.00106 2.06739 - R43 2.06415 -0.00042 0.00000 0.00073 0.00073 2.06488 - R44 2.06473 -0.00007 0.00000 0.00053 0.00053 2.06526 - R45 2.07288 0.03490 -0.00002 0.00508 0.00506 2.07793 - R46 2.06338 -0.00124 0.00000 -0.00043 -0.00043 2.06295 - R47 2.06620 -0.00048 0.00001 0.00001 0.00002 2.06621 - R48 2.05653 0.00009 -0.00002 0.00080 0.00079 2.05731 - R49 2.06139 0.00057 0.00000 0.00062 0.00062 2.06201 - R50 2.06506 -0.02791 -0.00007 -0.01264 -0.01271 2.05235 - R51 2.05415 -0.00085 0.00001 -0.00286 -0.00285 2.05130 - A1 1.36130 0.00296 0.00058 0.01674 0.01686 1.37816 - A2 1.62138 -0.02082 -0.00066 0.04405 0.04333 1.66471 - A3 1.64515 -0.00505 -0.00025 0.01000 0.00908 1.65422 - A4 1.69873 0.02693 0.00126 -0.04502 -0.04341 1.65533 - A5 1.61885 -0.00098 -0.00012 0.02122 0.02019 1.63904 - A6 1.68709 -0.00402 0.00003 0.01162 0.01118 1.69827 - A7 1.63493 -0.00235 0.00008 -0.06424 -0.06397 1.57095 - A8 1.35510 -0.00153 -0.00007 0.00180 0.00223 1.35734 - A9 1.68440 0.00933 -0.00011 -0.04398 -0.04554 1.63886 - A10 1.63465 -0.00596 -0.00058 -0.01500 -0.01467 1.61998 - A11 1.62860 0.02169 -0.00015 0.05835 0.05782 1.68643 - A12 1.35466 -0.01314 0.00012 -0.00986 -0.00957 1.34508 - A13 1.96694 -0.00086 -0.00151 -0.01678 -0.01850 1.94844 - A14 2.21424 -0.00161 0.00143 0.01157 0.01245 2.22669 - A15 1.95426 0.00420 -0.00102 -0.01166 -0.01257 1.94169 - A16 1.97973 -0.00394 -0.00007 -0.01061 -0.01099 1.96874 - A17 2.22341 0.01087 0.00010 0.00399 0.00413 2.22755 - A18 1.98598 -0.00698 -0.00003 0.00998 0.01012 1.99610 - A19 1.89108 -0.00026 0.00056 0.01498 0.01539 1.90647 - A20 1.89805 -0.00160 -0.00001 -0.00274 -0.00297 1.89508 - A21 1.91751 0.00111 -0.00017 -0.00047 -0.00029 1.91722 - A22 1.94617 0.00150 -0.00012 -0.00575 -0.00565 1.94052 - A23 1.91313 -0.00052 -0.00018 -0.00589 -0.00626 1.90686 - A24 1.89784 -0.00022 -0.00008 -0.00007 -0.00021 1.89763 - A25 1.88181 0.00703 0.00009 0.00718 0.00714 1.88895 - A26 1.91847 -0.00114 -0.00010 -0.00362 -0.00338 1.91509 - A27 1.90503 -0.00253 0.00009 -0.00202 -0.00223 1.90280 - A28 1.91433 0.00183 -0.00016 -0.00740 -0.00766 1.90666 - A29 1.94587 -0.00656 0.00008 0.00585 0.00611 1.95198 - A30 1.89830 0.00135 0.00000 -0.00007 -0.00007 1.89823 - A31 1.90110 0.00184 -0.00064 -0.01641 -0.01724 1.88385 - A32 1.86764 0.00124 -0.00023 -0.00984 -0.01024 1.85740 - A33 1.92153 0.00025 0.00039 0.01175 0.01211 1.93364 - A34 1.91240 -0.00079 -0.00073 -0.02232 -0.02345 1.88894 - A35 1.94305 -0.00227 0.00106 0.03420 0.03522 1.97827 - A36 1.91653 -0.00012 0.00010 0.00054 0.00064 1.91718 - A37 1.87795 -0.00049 0.00002 -0.00134 -0.00132 1.87663 - A38 1.91023 -0.00157 -0.00005 -0.00133 -0.00138 1.90885 - A39 1.91871 0.00139 -0.00001 0.00231 0.00230 1.92101 - A40 1.92011 0.00008 0.00000 -0.00145 -0.00145 1.91866 - A41 1.92324 0.00035 0.00002 -0.00055 -0.00053 1.92272 - A42 1.91330 0.00023 0.00001 0.00228 0.00229 1.91559 - A43 1.98342 -0.00031 0.00002 -0.00478 -0.00520 1.97821 - A44 2.22971 0.00370 0.00006 0.00516 0.00539 2.23510 - A45 1.97595 -0.00227 -0.00006 -0.00439 -0.00421 1.97174 - A46 1.97599 0.00269 -0.00005 -0.00127 -0.00182 1.97418 - A47 2.22020 -0.00526 0.00024 -0.00615 -0.00569 2.21451 - A48 1.97751 0.00170 -0.00012 0.00002 0.00006 1.97757 - A49 1.88169 -0.00207 0.00001 -0.00172 -0.00159 1.88010 - A50 1.90460 0.00146 0.00002 -0.00069 -0.00066 1.90394 - A51 1.92055 0.00045 -0.00002 0.00075 0.00065 1.92121 - A52 1.94074 0.00235 0.00001 0.00295 0.00292 1.94367 - A53 1.91498 -0.00240 -0.00002 -0.00044 -0.00049 1.91450 - A54 1.90126 0.00023 -0.00001 -0.00084 -0.00083 1.90043 - A55 1.87890 -0.00012 0.00007 0.00045 0.00071 1.87961 - A56 1.91877 -0.00019 -0.00002 -0.00124 -0.00136 1.91741 - A57 1.90439 -0.00051 0.00002 0.00079 0.00079 1.90519 - A58 1.91947 0.00119 -0.00003 0.00082 0.00081 1.92028 - A59 1.94421 -0.00009 -0.00002 -0.00204 -0.00218 1.94203 - A60 1.89805 -0.00029 -0.00002 0.00118 0.00119 1.89924 - A61 1.91239 -0.00106 -0.00001 0.00292 0.00291 1.91530 - A62 1.92405 -0.00131 0.00001 0.00097 0.00098 1.92503 - A63 1.87433 0.00098 0.00003 -0.00119 -0.00115 1.87317 - A64 1.91557 0.00026 -0.00000 -0.00090 -0.00090 1.91467 - A65 1.91695 0.00042 -0.00001 -0.00481 -0.00482 1.91213 - A66 1.92018 0.00073 -0.00002 0.00298 0.00297 1.92314 - A67 1.92676 -0.00089 -0.00001 -0.00158 -0.00159 1.92517 - A68 1.87374 0.00025 0.00003 0.00056 0.00060 1.87433 - A69 1.90957 0.00190 -0.00003 0.00011 0.00008 1.90965 - A70 1.91802 -0.00085 -0.00001 0.00000 -0.00001 1.91801 - A71 1.91311 -0.00018 -0.00000 -0.00100 -0.00101 1.91210 - A72 1.92235 -0.00020 0.00002 0.00195 0.00197 1.92432 - A73 1.97453 -0.00869 -0.00002 0.00973 0.00952 1.98406 - A74 2.22150 -0.00138 0.00018 -0.02844 -0.02792 2.19357 - A75 1.97636 0.00899 -0.00010 0.01105 0.01080 1.98716 - A76 1.99829 0.05231 -0.00028 0.03892 0.03557 2.03386 - A77 2.20328 -0.00060 -0.00011 0.06572 0.06249 2.26578 - A78 1.95447 -0.05465 0.00003 -0.02348 -0.03108 1.92339 - A79 1.88808 0.02308 0.00012 -0.00346 -0.00497 1.88311 - A80 1.90032 -0.01734 -0.00006 -0.00505 -0.00368 1.89664 - A81 1.91866 0.00178 0.00002 0.00203 0.00164 1.92030 - A82 1.93953 -0.00684 -0.00007 0.00364 0.00365 1.94318 - A83 1.91570 -0.00332 -0.00001 0.00419 0.00494 1.92064 - A84 1.90149 0.00262 -0.00000 -0.00140 -0.00164 1.89985 - A85 1.87735 -0.04424 0.00001 0.00117 0.00191 1.87926 - A86 1.91794 0.01817 0.00003 0.00209 0.00096 1.91890 - A87 1.89671 -0.01658 -0.00008 0.00886 0.00941 1.90612 - A88 1.91351 0.01090 -0.00003 -0.00650 -0.00543 1.90808 - A89 1.96271 0.06375 0.00008 0.00892 0.00745 1.97016 - A90 1.89540 -0.03194 -0.00001 -0.01418 -0.01409 1.88132 - A91 1.91185 0.00149 -0.00002 0.00406 0.00404 1.91589 - A92 1.91937 0.00118 -0.00003 0.00297 0.00293 1.92229 - A93 1.87898 -0.00166 0.00004 -0.00568 -0.00564 1.87334 - A94 1.91348 -0.00000 0.00001 0.00064 0.00063 1.91411 - A95 1.91998 -0.00009 0.00000 -0.00051 -0.00050 1.91949 - A96 1.91992 -0.00092 -0.00000 -0.00153 -0.00153 1.91839 - A97 1.91586 0.01514 0.00002 -0.01067 -0.01074 1.90512 - A98 1.90937 -0.09496 0.00022 -0.00621 -0.00611 1.90327 - A99 1.87817 0.01537 -0.00001 0.01355 0.01352 1.89169 - A100 1.91927 0.03143 -0.00005 -0.01593 -0.01616 1.90310 - A101 1.91968 0.00338 -0.00008 0.00228 0.00222 1.92189 - A102 1.92104 0.02849 -0.00009 0.01751 0.01736 1.93840 - A103 2.98015 0.00199 0.00046 0.03795 0.03704 3.01720 - A104 3.00644 -0.00209 0.00034 0.02674 0.02593 3.03238 - A105 3.32011 0.00611 0.00060 -0.00098 -0.00008 3.32003 - A106 2.95712 -0.02198 -0.00071 0.04913 0.04907 3.00619 - A107 2.97155 -0.02019 0.00003 -0.06575 -0.06640 2.90515 - A108 3.28853 -0.00735 0.00006 -0.05159 -0.05135 3.23718 - D1 0.20887 0.00517 0.00048 -0.04537 -0.04509 0.16378 - D2 2.74205 0.00984 -0.00210 -0.08219 -0.08470 2.65735 - D3 1.88789 0.00547 0.00067 -0.04220 -0.04136 1.84653 - D4 -1.86211 0.01015 -0.00192 -0.07902 -0.08097 -1.94308 - D5 -2.76268 0.02536 0.00045 0.02038 0.02131 -2.74137 - D6 -0.22950 0.03003 -0.00214 -0.01644 -0.01830 -0.24780 - D7 -1.40064 0.01283 0.00061 0.00938 0.00999 -1.39065 - D8 1.13254 0.01750 -0.00198 -0.02744 -0.02962 1.10292 - D9 0.28061 -0.01018 -0.00046 0.03239 0.03230 0.31291 - D10 2.93693 -0.01279 -0.00049 0.04261 0.04238 2.97930 - D11 -2.67651 0.01180 0.00025 -0.01674 -0.01678 -2.69328 - D12 -0.02019 0.00920 0.00022 -0.00652 -0.00670 -0.02689 - D13 -1.31740 0.01006 0.00016 -0.01233 -0.01188 -1.32927 - D14 1.33892 0.00745 0.00013 -0.00211 -0.00180 1.33712 - D15 1.96873 0.01797 0.00083 0.00026 0.00107 1.96980 - D16 -1.65814 0.01537 0.00081 0.01048 0.01115 -1.64699 - D17 1.87797 -0.00128 0.00014 -0.00575 -0.00583 1.87214 - D18 -1.75184 0.00066 0.00017 -0.01712 -0.01713 -1.76896 - D19 0.19857 0.00267 0.00009 -0.01312 -0.01306 0.18552 - D20 2.85196 0.00461 0.00012 -0.02449 -0.02436 2.82760 - D21 -1.40676 -0.01749 0.00023 -0.08284 -0.08226 -1.48901 - D22 1.24662 -0.01555 0.00026 -0.09421 -0.09355 1.15307 - D23 -2.76701 -0.00402 0.00018 -0.06956 -0.06972 -2.83673 - D24 -0.11362 -0.00208 0.00020 -0.08093 -0.08102 -0.19465 - D25 -2.66393 -0.00130 -0.00047 -0.02630 -0.02604 -2.68997 - D26 -0.04571 -0.00239 -0.00037 -0.04249 -0.04204 -0.08775 - D27 -1.29831 -0.00069 0.00005 -0.00434 -0.00368 -1.30199 - D28 1.31992 -0.00178 0.00014 -0.02052 -0.01969 1.30023 - D29 0.29641 -0.00100 -0.00009 0.01520 0.01497 0.31138 - D30 2.91463 -0.00209 0.00001 -0.00099 -0.00103 2.91360 - D31 1.97095 0.00386 -0.00017 -0.04229 -0.04388 1.92707 - D32 -1.69401 0.00277 -0.00007 -0.05848 -0.05988 -1.75389 - D33 1.98518 0.01804 0.00102 -0.00937 -0.00806 1.97712 - D34 -1.68314 0.01797 0.00112 -0.02127 -0.01962 -1.70276 - D35 -1.31201 -0.00046 0.00023 0.04641 0.04485 -1.26716 - D36 1.30285 -0.00053 0.00034 0.03451 0.03329 1.33614 - D37 -2.67208 -0.00151 0.00032 0.04004 0.04145 -2.63063 - D38 -0.05722 -0.00158 0.00043 0.02814 0.02989 -0.02733 - D39 0.29950 -0.00998 -0.00034 0.03939 0.03905 0.33855 - D40 2.91437 -0.01006 -0.00023 0.02749 0.02749 2.94185 - D41 -1.43569 0.02305 0.00087 -0.08116 -0.08061 -1.51629 - D42 1.13966 0.00210 0.00012 0.07619 0.07988 1.21953 - D43 -2.80323 0.01928 0.00022 -0.08870 -0.09053 -2.89376 - D44 -0.22789 -0.00166 -0.00053 0.06865 0.06995 -0.15794 - D45 1.85679 0.02083 0.00037 -0.10467 -0.10650 1.75029 - D46 -1.85105 -0.00012 -0.00037 0.05268 0.05399 -1.79707 - D47 0.18356 0.01054 0.00035 -0.06240 -0.06266 0.12090 - D48 2.75890 -0.01041 -0.00039 0.09495 0.09782 2.85673 - D49 -0.62701 -0.00109 -0.00064 0.04816 0.04745 -0.57955 - D50 1.49123 -0.00038 -0.00046 0.04854 0.04807 1.53931 - D51 -2.71667 -0.00095 -0.00066 0.04653 0.04587 -2.67080 - D52 3.03021 -0.00325 0.00071 0.07054 0.07081 3.10102 - D53 -1.13473 -0.00254 0.00090 0.07091 0.07143 -1.06330 - D54 0.94055 -0.00312 0.00069 0.06890 0.06923 1.00978 - D55 -1.44247 -0.00215 0.00521 0.08194 0.08717 -1.35530 - D56 0.62353 -0.00141 0.00386 0.04131 0.04553 0.66906 - D57 2.70558 -0.00068 0.00406 0.04267 0.04691 2.75249 - D58 1.09432 0.00107 0.00249 0.04380 0.04595 1.14027 - D59 -3.12286 0.00181 0.00114 0.00318 0.00431 -3.11855 - D60 -1.04081 0.00253 0.00135 0.00454 0.00569 -1.03513 - D61 -0.68920 0.00982 0.00018 -0.01862 -0.01867 -0.70787 - D62 -2.77529 0.00405 0.00037 -0.01189 -0.01172 -2.78701 - D63 1.42725 0.00463 0.00038 -0.00841 -0.00826 1.41899 - D64 2.86938 0.00696 0.00016 -0.02661 -0.02656 2.84282 - D65 0.78328 0.00120 0.00036 -0.01988 -0.01960 0.76368 - D66 -1.29736 0.00177 0.00036 -0.01639 -0.01614 -1.31351 - D67 0.48572 0.00119 0.00013 -0.02211 -0.02192 0.46381 - D68 2.57180 0.00011 0.00011 -0.02538 -0.02520 2.54660 - D69 -1.60897 0.00027 0.00009 -0.02197 -0.02181 -1.63078 - D70 3.14060 -0.00070 0.00009 -0.01661 -0.01659 3.12401 - D71 -1.05651 -0.00178 0.00008 -0.01989 -0.01988 -1.07638 - D72 1.04590 -0.00162 0.00006 -0.01647 -0.01648 1.02942 - D73 0.84768 -0.00364 0.00080 -0.00954 -0.00927 0.83841 - D74 2.93640 0.00021 0.00064 -0.01388 -0.01353 2.92286 - D75 -1.24312 -0.00111 0.00059 -0.01512 -0.01482 -1.25794 - D76 -1.24064 -0.00241 0.00053 -0.01229 -0.01203 -1.25267 - D77 0.84809 0.00144 0.00036 -0.01663 -0.01630 0.83179 - D78 2.95175 0.00011 0.00031 -0.01787 -0.01759 2.93417 - D79 2.94008 -0.00276 0.00083 -0.00456 -0.00406 2.93602 - D80 -1.25438 0.00110 0.00066 -0.00890 -0.00833 -1.26271 - D81 0.84928 -0.00023 0.00061 -0.01014 -0.00962 0.83967 - D82 -0.62078 -0.00246 -0.00010 0.00984 0.00981 -0.61097 - D83 1.48914 -0.00001 -0.00006 0.01198 0.01200 1.50115 - D84 -2.70879 0.00143 -0.00007 0.01098 0.01097 -2.69782 - D85 2.93618 -0.00577 -0.00015 0.01669 0.01648 2.95266 - D86 -1.23709 -0.00331 -0.00012 0.01883 0.01868 -1.21841 - D87 0.84816 -0.00187 -0.00012 0.01783 0.01765 0.86581 - D88 2.50553 -0.00087 0.00004 0.00106 0.00116 2.50669 - D89 -1.66771 -0.00207 0.00004 0.00244 0.00254 -1.66518 - D90 0.42415 -0.00135 0.00004 0.00589 0.00599 0.43014 - D91 -1.12256 0.00150 0.00009 -0.01038 -0.01035 -1.13291 - D92 0.98738 0.00030 0.00009 -0.00900 -0.00897 0.97841 - D93 3.07924 0.00102 0.00009 -0.00555 -0.00552 3.07373 - D94 -0.70596 -0.00067 0.00005 -0.01725 -0.01706 -0.72302 - D95 -2.79669 -0.00192 0.00006 -0.01780 -0.01768 -2.81437 - D96 1.40637 -0.00115 0.00008 -0.01899 -0.01880 1.38756 - D97 2.88392 0.00251 -0.00015 -0.00151 -0.00158 2.88233 - D98 0.79318 0.00126 -0.00014 -0.00206 -0.00221 0.79098 - D99 -1.28694 0.00203 -0.00012 -0.00324 -0.00333 -1.29027 - D100 -1.56351 0.00141 -0.00005 0.01108 0.01108 -1.55243 - D101 0.52694 0.00002 -0.00004 0.01052 0.01052 0.53746 - D102 2.61288 0.00098 -0.00001 0.01325 0.01328 2.62616 - D103 1.05434 0.00057 0.00007 -0.00544 -0.00542 1.04892 - D104 -3.13839 -0.00083 0.00007 -0.00600 -0.00598 3.13881 - D105 -1.05246 0.00014 0.00010 -0.00328 -0.00322 -1.05568 - D106 0.84925 0.00113 0.00007 0.00550 0.00563 0.85488 - D107 2.93954 0.00151 0.00006 0.00475 0.00488 2.94442 - D108 -1.23793 0.00189 0.00001 0.00545 0.00549 -1.23244 - D109 -1.23791 -0.00073 0.00002 0.00568 0.00572 -1.23219 - D110 0.85239 -0.00035 0.00002 0.00493 0.00497 0.85735 - D111 2.95809 0.00002 -0.00003 0.00563 0.00558 2.96367 - D112 2.94079 -0.00094 0.00004 0.00512 0.00519 2.94598 - D113 -1.25210 -0.00057 0.00004 0.00436 0.00444 -1.24766 - D114 0.85361 -0.00019 -0.00002 0.00506 0.00505 0.85866 - D115 -0.69927 0.00488 0.00020 -0.00582 -0.00528 -0.70455 - D116 1.41049 0.00015 0.00016 -0.00644 -0.00596 1.40453 - D117 -2.79092 -0.00613 0.00013 -0.01000 -0.00922 -2.80014 - D118 2.89269 0.00732 0.00002 0.01684 0.01709 2.90977 - D119 -1.28074 0.00259 -0.00002 0.01622 0.01641 -1.26433 - D120 0.80104 -0.00369 -0.00004 0.01266 0.01315 0.81419 - D121 2.56700 0.00184 -0.00007 -0.01075 -0.01093 2.55607 - D122 -1.61213 0.00352 -0.00009 -0.00554 -0.00573 -1.61785 - D123 0.47954 0.00208 -0.00009 -0.00910 -0.00929 0.47025 - D124 -1.10178 -0.00264 0.00006 -0.02300 -0.02285 -1.12463 - D125 1.00228 -0.00096 0.00004 -0.01779 -0.01765 0.98463 - D126 3.09395 -0.00240 0.00004 -0.02135 -0.02121 3.07274 - D127 -0.59482 0.00662 -0.00032 0.07683 0.07654 -0.51828 - D128 -2.67697 0.00941 -0.00031 0.08278 0.08141 -2.59556 - D129 1.53443 0.04746 -0.00026 0.09347 0.09234 1.62676 - D130 3.03224 0.01259 0.00035 -0.08417 -0.07998 2.95226 - D131 0.95009 0.01539 0.00036 -0.07822 -0.07511 0.87498 - D132 -1.12170 0.05344 0.00040 -0.06753 -0.06418 -1.18588 - D133 2.60229 0.00787 0.00078 -0.14831 -0.14728 2.45501 - D134 -1.57345 -0.00357 0.00087 -0.17848 -0.17723 -1.75068 - D135 0.51340 -0.01398 0.00088 -0.15303 -0.15178 0.36162 - D136 -1.09374 0.01589 -0.00003 0.02181 0.02136 -1.07238 - D137 1.01370 0.00444 0.00005 -0.00836 -0.00859 1.00511 - D138 3.10055 -0.00597 0.00006 0.01710 0.01686 3.11741 - D139 0.82513 -0.01989 0.00017 -0.05954 -0.05780 0.76733 - D140 2.91010 -0.01792 0.00020 -0.06001 -0.05859 2.85151 - D141 -1.26259 -0.00859 0.00022 -0.07661 -0.07531 -1.33790 - D142 -1.26008 -0.00907 0.00020 -0.05334 -0.05232 -1.31240 - D143 0.82489 -0.00710 0.00023 -0.05381 -0.05311 0.77178 - D144 2.93538 0.00223 0.00025 -0.07041 -0.06983 2.86555 - D145 2.91863 -0.00574 0.00026 -0.05671 -0.05593 2.86270 - D146 -1.27958 -0.00376 0.00029 -0.05718 -0.05673 -1.33630 - D147 0.83091 0.00557 0.00031 -0.07378 -0.07345 0.75747 - Item Value Threshold Converged? - Maximum Force 0.094962 0.000015 NO - RMS Force 0.013317 0.000010 NO - Maximum Displacement 0.319009 0.000060 NO - RMS Displacement 0.072020 0.000040 NO - Predicted change in Energy=-6.710512D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 19:23:13 2022, MaxMem= 6039797760 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.306975 42.105616 23.494602 - 2 8 0 37.007770 43.764938 23.190399 - 3 8 0 39.504040 43.666617 24.127598 - 4 6 0 37.694457 45.012054 23.359886 - 5 6 0 38.760321 44.853171 24.417026 - 6 6 0 35.951014 43.881043 22.234770 - 7 6 0 40.769205 43.583816 24.796154 - 8 1 0 38.130394 45.303326 22.399530 - 9 1 0 36.988365 45.784741 23.673384 - 10 1 0 39.424513 45.719971 24.391723 - 11 1 0 38.330161 44.768755 25.419095 - 12 1 0 36.399106 44.090786 21.261966 - 13 1 0 35.471741 42.904442 22.185611 - 14 1 0 35.227331 44.632879 22.547921 - 15 1 0 41.228162 42.638141 24.513204 - 16 1 0 41.401782 44.414287 24.477935 - 17 1 0 40.624711 43.623312 25.877518 - 18 8 0 39.658459 40.614906 24.144264 - 19 8 0 37.535562 41.592652 25.355658 - 20 6 0 39.213853 39.916126 25.311633 - 21 6 0 38.476473 40.900347 26.182337 - 22 6 0 40.580220 39.855162 23.355569 - 23 6 0 36.544255 42.307610 26.101875 - 24 1 0 38.564835 39.087813 25.007789 - 25 1 0 40.070366 39.512751 25.856070 - 26 1 0 37.950671 40.372427 26.981059 - 27 1 0 39.163793 41.626926 26.631401 - 28 1 0 41.497989 39.688443 23.920389 - 29 1 0 40.139356 38.895046 23.077442 - 30 1 0 40.801366 40.437332 22.466627 - 31 1 0 37.018045 43.056010 26.741954 - 32 1 0 35.887414 42.795711 25.385493 - 33 1 0 35.978128 41.606973 26.716842 - 34 8 0 37.150005 40.771659 22.378114 - 35 8 0 39.169755 42.209561 21.605581 - 36 6 0 37.788178 40.324252 21.172640 - 37 6 0 38.494835 41.508345 20.554340 - 38 6 0 36.200127 39.840402 22.911031 - 39 6 0 40.055234 43.185698 21.057652 - 40 1 0 38.493598 39.527013 21.424958 - 41 1 0 37.042216 39.929155 20.478806 - 42 1 0 39.219912 41.152706 19.818007 - 43 1 0 37.807184 42.197430 20.043062 - 44 1 0 35.370427 39.718476 22.212124 - 45 1 0 36.678850 38.873137 23.086338 - 46 1 0 35.836769 40.250287 23.851880 - 47 1 0 40.807911 42.683930 20.447444 - 48 1 0 39.487553 43.867039 20.430728 - 49 1 0 40.531208 43.714682 21.877369 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.129278 0.000000 - 3 O 2.066488 2.668215 0.000000 - 4 C 2.973333 1.433724 2.382051 0.000000 - 5 C 2.933504 2.400062 1.429963 1.509587 0.000000 - 6 C 3.207782 1.429489 4.031472 2.363190 3.687747 - 7 C 3.153044 4.093855 1.433341 3.681956 2.406369 - 8 H 3.384630 2.062134 2.748079 1.094150 2.160958 - 9 H 3.912373 2.076838 3.319846 1.092655 2.135570 - 10 H 3.888094 3.332563 2.071798 2.135164 1.092307 - 11 H 3.285806 2.779110 2.064137 2.168791 1.093758 - 12 H 3.544789 2.048293 4.246455 2.632098 4.013848 - 13 H 3.223373 2.027174 4.540006 3.280459 4.426230 - 14 H 4.094811 2.082322 4.660395 2.624838 4.003012 - 15 H 3.139182 4.564120 2.044273 4.410518 3.317505 - 16 H 3.984311 4.624580 2.069582 3.918114 2.678366 - 17 H 3.654256 4.508096 2.078461 4.105296 2.668621 - 18 O 2.114423 4.225957 3.055662 4.879289 4.340961 - 19 O 2.078879 3.112191 3.111972 3.962406 3.607221 - 20 C 2.986285 4.917295 3.943645 5.664482 5.037899 - 21 C 2.950478 4.394845 3.595845 5.048159 4.338400 - 22 C 3.201799 5.298682 4.035020 5.909415 5.423912 - 23 C 3.153705 3.288669 3.808543 4.019389 3.772207 - 24 H 3.385758 5.253841 4.756290 6.210456 5.798841 - 25 H 3.925433 5.879319 4.534638 6.489854 5.683938 - 26 H 3.909766 5.173711 4.626757 5.891067 5.225596 - 27 H 3.286760 4.589120 3.247328 4.931617 3.933815 - 28 H 4.025741 6.108418 4.454733 6.566723 5.866506 - 29 H 3.720134 5.790979 4.926901 6.593564 6.260629 - 30 H 3.172048 5.097860 3.856185 5.601685 5.241140 - 31 H 3.620757 3.621633 3.658943 3.965101 3.416226 - 32 H 3.147376 2.648214 3.926928 3.504378 3.663969 - 33 H 4.006870 4.260607 4.835119 5.080307 4.854643 - 34 O 2.089154 3.104795 4.121038 4.386485 4.838286 - 35 O 2.079326 3.099197 2.931779 3.620504 3.880790 - 36 C 2.972190 4.064321 4.779892 5.173810 5.655281 - 37 C 3.006188 3.775233 4.294743 4.559350 5.116512 - 38 C 3.148104 4.016505 5.199596 5.401895 5.826703 - 39 C 3.187744 3.764461 3.155894 3.769499 3.967702 - 40 H 3.311714 4.825399 5.045947 5.870966 6.114864 - 41 H 3.928310 4.697569 5.774330 5.878937 6.535089 - 42 H 3.906257 4.805243 4.997305 5.455867 5.920781 - 43 H 3.488747 3.605812 4.660608 4.351567 5.205093 - 44 H 3.995810 4.473451 6.028566 5.894102 6.535906 - 45 H 3.642305 4.903950 5.660686 6.228369 6.470243 - 46 H 3.109954 3.763187 5.019583 5.134928 5.482070 - 47 H 3.984257 4.809725 4.026076 4.857579 4.965462 - 48 H 3.726084 3.711541 3.702336 3.620251 4.170359 - 49 H 3.186181 3.760477 2.474049 3.453721 3.298796 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.464796 0.000000 - 8 H 2.607629 3.957758 0.000000 - 9 H 2.601879 4.516574 1.777272 0.000000 - 10 H 4.483224 2.556348 2.411881 2.540674 0.000000 - 11 H 4.072873 2.782278 3.073019 2.424902 1.777051 - 12 H 1.091387 5.643161 2.400347 3.005270 4.647872 - 13 H 1.088975 5.944712 3.587316 3.579069 5.330904 - 14 H 1.089513 6.071857 2.983169 2.386356 4.711445 - 15 H 5.880846 1.088579 4.600760 5.346239 3.572895 - 16 H 5.918362 1.091374 3.976448 4.690810 2.371041 - 17 H 5.931229 1.091689 4.597876 4.770010 2.836201 - 18 O 5.297071 3.236224 5.230714 5.837665 5.116410 - 19 O 4.181801 3.838519 4.781383 4.550064 4.640266 - 20 C 5.986131 4.017063 6.219016 6.486702 5.880071 - 21 C 5.553897 3.791983 5.815121 5.689167 5.228179 - 22 C 6.236462 4.001733 6.049641 6.939910 6.066734 - 23 C 4.216886 4.602588 5.019713 4.264416 4.781707 - 24 H 6.123458 5.011794 6.754581 7.008191 6.715958 - 25 H 7.011765 4.264431 7.017259 7.321251 6.410227 - 26 H 6.231874 4.799058 6.733236 6.415597 6.121527 - 27 H 5.893501 3.126483 5.700225 5.547052 4.673024 - 28 H 7.154588 4.058574 6.721654 7.587001 6.395372 - 29 H 6.566008 5.033413 6.749930 7.599460 6.986983 - 30 H 5.953051 3.915111 5.551261 6.677576 5.788608 - 31 H 4.704672 4.258628 5.014419 4.106455 4.290846 - 32 H 3.333023 4.979992 4.498341 3.616311 4.695737 - 33 H 5.026042 5.527330 6.077373 5.266589 5.848120 - 34 O 3.335624 5.182061 4.636554 5.180236 5.806358 - 35 O 3.681035 3.824470 3.358870 4.670780 4.488926 - 36 C 4.141745 5.713242 5.139411 6.058908 6.492600 - 37 C 3.863233 5.241501 4.235497 5.503223 5.773007 - 38 C 4.104408 6.200267 5.816451 6.044639 6.867200 - 39 C 4.325937 3.826833 3.160696 4.796121 4.235136 - 40 H 5.106672 5.744650 5.869199 6.817647 6.929720 - 41 H 4.459994 6.773957 5.809908 6.670541 7.383753 - 42 H 4.895943 5.752613 5.007890 6.426468 6.466888 - 43 H 3.329190 5.769534 3.912033 5.168995 5.825367 - 44 H 4.202922 7.124947 6.232422 6.446129 7.563346 - 45 H 5.131669 6.468768 6.627670 6.943392 7.491450 - 46 H 3.976240 6.027686 5.736135 5.655813 6.563595 - 47 H 5.311973 4.441011 4.223858 5.883082 5.166107 - 48 H 3.970122 4.558486 2.789442 4.520879 4.373421 - 49 H 4.597128 2.931395 2.925808 4.479125 3.401166 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.633610 0.000000 - 13 H 4.701238 1.766504 0.000000 - 14 H 4.229617 1.822252 1.782834 0.000000 - 15 H 3.709253 6.000042 6.214900 6.622030 0.000000 - 16 H 3.232071 5.955995 6.534505 6.472757 1.784960 - 17 H 2.605216 6.275157 6.379659 6.421616 1.787755 - 18 O 4.543570 5.568911 5.158188 6.190906 2.587192 - 19 O 3.274606 4.928541 4.003666 4.738596 3.929131 - 20 C 4.933606 6.461454 5.718868 6.765961 3.479123 - 21 C 3.945698 6.221287 5.386894 6.139845 3.657557 - 22 C 5.784834 6.309152 6.063289 7.220270 3.083005 - 23 C 3.116551 5.159991 4.104098 4.446544 4.957026 - 24 H 5.700644 6.614477 5.665560 6.923701 4.465731 - 25 H 5.553813 7.452674 6.791405 7.785535 3.593305 - 26 H 4.680966 6.995825 5.962592 6.724636 4.686759 - 27 H 3.469254 6.522648 5.918475 6.419213 3.125849 - 28 H 6.171776 7.241992 7.047537 8.102609 3.020754 - 29 H 6.577004 6.654407 6.217495 7.571731 4.154236 - 30 H 5.795269 5.846266 5.879669 6.977040 3.035489 - 31 H 2.530830 5.611071 4.813968 4.825255 4.781947 - 32 H 3.140231 4.352300 3.228598 3.444228 5.413807 - 33 H 4.148865 6.008512 4.740454 5.205738 5.786379 - 34 O 5.159177 3.581373 2.720733 4.316773 4.967265 - 35 O 4.668755 3.366538 3.807178 4.722625 3.588173 - 36 C 6.170878 4.015504 3.612391 5.197461 5.324184 - 37 C 5.858604 3.400267 3.707996 4.941019 4.941672 - 38 C 5.925883 4.563416 3.231891 4.903674 5.972891 - 39 C 4.950165 3.772029 4.728615 5.255843 3.690043 - 40 H 6.592094 5.024090 4.595350 6.164366 5.166645 - 41 H 7.034699 4.283235 3.772520 5.449776 6.413822 - 42 H 6.726043 4.321375 4.766856 5.958586 5.318314 - 43 H 5.982220 2.655787 3.247257 4.342968 5.646192 - 44 H 6.674579 4.591086 3.187687 4.927940 6.937756 - 45 H 6.551861 5.534478 4.303468 5.964178 6.075149 - 46 H 5.393489 4.666188 3.155034 4.612899 5.933491 - 47 H 5.933216 4.698963 5.616454 6.273220 4.087678 - 48 H 5.199659 3.206170 4.486976 4.818559 4.605054 - 49 H 4.301105 4.194573 5.133197 5.424375 2.931264 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785584 0.000000 - 18 O 4.193544 3.603931 0.000000 - 19 O 4.866177 3.733465 2.632518 0.000000 - 20 C 5.071049 4.006742 1.431335 2.372623 0.000000 - 21 C 4.879569 3.481721 2.373248 1.431083 1.506833 - 22 C 4.766580 4.534442 1.431396 4.035985 2.386811 - 23 C 5.538126 4.293196 4.049167 1.432025 3.670209 - 24 H 6.058080 5.056705 2.067293 2.730317 1.095284 - 25 H 5.262791 4.147827 2.077184 3.316871 1.092125 - 26 H 5.874727 4.351614 3.320051 2.074413 2.142620 - 27 H 4.173175 2.586152 2.730335 2.068776 2.161280 - 28 H 4.759592 4.480643 2.071793 4.624591 2.684153 - 29 H 5.832420 5.516566 2.080214 4.387150 2.625028 - 30 H 4.496891 4.670744 2.037704 4.510736 3.299382 - 31 H 5.117406 3.751949 4.436075 2.081119 4.089775 - 32 H 5.818222 4.834149 4.529607 2.040744 4.400303 - 33 H 6.504594 5.134280 4.598607 2.068485 3.911968 - 34 O 5.979598 5.696607 3.071840 3.112627 3.687403 - 35 O 4.253607 4.729168 3.037544 4.136936 4.358511 - 36 C 6.380555 6.408244 3.523206 4.378389 4.396633 - 37 C 5.682380 6.111112 3.878120 4.896935 5.067938 - 38 C 7.101607 6.533559 3.752436 3.290891 3.853721 - 39 C 3.875688 4.873081 4.036531 5.230621 5.430873 - 40 H 6.454738 6.414561 3.151990 4.542587 3.971955 - 41 H 7.423965 7.458361 4.555279 5.176320 5.298339 - 42 H 6.092077 6.692909 4.381559 5.804840 5.631083 - 43 H 6.124026 6.634190 4.769850 5.353804 5.911084 - 44 H 7.972564 7.502690 4.787898 4.252311 4.941452 - 45 H 7.412622 6.776774 3.609852 3.644108 3.530722 - 46 H 6.978554 6.197169 3.850162 2.636132 3.694217 - 47 H 4.426249 5.513774 4.389600 5.999143 5.819115 - 48 H 4.510392 5.569565 4.939224 5.765244 6.285528 - 49 H 2.830246 4.002285 3.938162 5.057213 5.287592 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.675430 0.000000 - 23 C 2.391721 5.463123 0.000000 - 24 H 2.161631 2.716696 3.955611 0.000000 - 25 H 2.138309 2.574821 4.506120 1.779544 0.000000 - 26 H 1.092301 4.508466 2.548706 2.433356 2.549068 - 27 H 1.096350 3.984531 2.757845 3.072777 2.427498 - 28 H 3.964175 1.090467 6.013186 3.185371 2.411604 - 29 H 4.052997 1.092492 5.806681 2.498503 2.847296 - 30 H 4.407495 1.085379 5.902200 3.644281 3.588529 - 31 H 2.662154 5.865332 1.092832 4.598529 4.759846 - 32 H 3.306145 5.898293 1.087606 4.589090 5.338198 - 33 H 2.650801 5.962068 1.090677 3.994756 4.676869 - 34 O 4.030904 3.682630 4.073386 3.428159 4.712700 - 35 O 4.810549 3.255006 5.207641 4.656851 5.113760 - 36 C 5.089470 3.575014 5.456960 4.103699 5.272707 - 37 C 5.660774 3.863772 5.934538 5.069229 5.879884 - 38 C 4.123916 4.402618 4.048089 3.248789 4.874358 - 39 C 5.829041 4.080258 6.208237 5.883667 6.042813 - 40 H 4.951666 2.861631 5.779724 3.610354 4.703314 - 41 H 5.960753 4.560561 6.125677 4.851588 6.185309 - 42 H 6.412573 4.006046 6.926756 5.623766 6.314343 - 43 H 6.310395 4.914128 6.190020 5.906968 6.791212 - 44 H 5.177541 5.335550 4.817847 4.291587 5.950638 - 45 H 4.114151 4.032064 4.572437 2.700925 4.425257 - 46 H 3.580733 4.785685 3.129791 3.182737 4.741739 - 47 H 6.442498 4.063369 7.091754 6.225769 6.312970 - 48 H 6.550157 5.083677 6.576986 6.681459 6.980962 - 49 H 5.538517 4.133204 5.976797 5.922337 5.805055 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779801 0.000000 - 28 H 4.734870 4.068878 0.000000 - 29 H 4.712878 4.587539 1.784916 0.000000 - 30 H 5.339548 4.630564 1.777511 1.786057 0.000000 - 31 H 2.851066 2.580453 6.274682 6.362771 6.280877 - 32 H 3.560220 3.694998 6.578769 6.214604 6.182933 - 33 H 2.341973 3.186874 6.478408 6.157564 6.534219 - 34 O 4.689088 4.783019 4.738875 3.598188 3.667704 - 35 O 5.810076 5.059483 4.139450 3.753999 2.558193 - 36 C 5.810891 5.778179 4.660159 3.346481 3.281233 - 37 C 6.548980 6.114920 4.864285 3.987458 3.181823 - 38 C 4.462351 5.080958 5.395298 4.054493 4.661032 - 39 C 6.886975 5.855862 4.744217 4.743028 3.177331 - 40 H 5.646216 5.653835 3.908914 2.416320 2.690641 - 41 H 6.580354 6.725915 5.635278 4.173076 4.282626 - 42 H 7.316359 6.830108 4.915612 4.070174 3.166693 - 43 H 7.175446 6.750710 5.911915 5.054921 4.235179 - 44 H 5.461506 6.128770 6.361296 4.916247 5.484216 - 45 H 4.362825 5.130864 4.958272 3.460586 4.452627 - 46 H 3.778261 4.548622 5.689445 4.576974 5.157630 - 47 H 7.496331 6.485500 4.637942 4.660418 3.020653 - 48 H 7.581632 6.600854 5.803469 5.670155 4.199271 - 49 H 6.624008 5.369299 4.617272 4.982230 3.340843 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784957 0.000000 - 33 H 1.783751 1.787126 0.000000 - 34 O 4.927349 3.838652 4.571171 0.000000 - 35 O 5.632820 5.040344 6.055955 2.596876 0.000000 - 36 C 6.250829 5.241102 5.971585 1.435482 2.377095 - 37 C 6.546965 5.638794 6.657325 2.382736 1.432596 - 38 C 5.068046 3.867118 4.201696 1.433006 4.016940 - 39 C 6.446133 6.021049 7.151336 4.001445 1.427285 - 40 H 6.549925 5.758682 6.217545 2.064678 2.772341 - 41 H 7.000344 5.798817 6.546789 2.080578 3.316067 - 42 H 7.510781 6.693423 7.636062 3.314191 2.077229 - 43 H 6.799637 5.708330 6.945029 2.813748 2.073214 - 44 H 5.862861 4.450497 4.922216 2.074522 4.583480 - 45 H 5.565519 4.615091 4.598415 2.080373 4.419160 - 46 H 4.197621 2.972157 3.173103 2.041667 4.471400 - 47 H 7.356792 6.971952 7.986989 4.556813 2.061519 - 48 H 6.825527 6.217592 7.545807 4.340256 2.056334 - 49 H 6.036584 5.892051 6.970903 4.510506 2.047635 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.511203 0.000000 - 38 C 2.403751 3.688050 0.000000 - 39 C 3.652483 2.345566 5.430273 0.000000 - 40 H 1.094016 2.164174 2.750752 3.994946 0.000000 - 41 H 1.092688 2.147009 2.575404 4.474194 1.778604 - 42 H 2.138043 1.092887 4.517526 2.523398 2.398478 - 43 H 2.187488 1.099595 4.045177 2.657028 3.084141 - 44 H 2.700558 3.964064 1.091668 5.941536 3.226528 - 45 H 2.645484 4.080825 1.093394 5.840694 2.545790 - 46 H 3.315388 4.418348 1.088684 5.849769 3.670398 - 47 H 3.900356 2.596873 5.948662 1.091168 4.034563 - 48 H 3.998705 2.562071 5.759590 1.086058 4.562046 - 49 H 4.417677 3.281028 5.902268 1.085501 4.679006 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.583814 0.000000 - 43 H 2.433130 1.771412 0.000000 - 44 H 2.417364 4.754718 4.097295 0.000000 - 45 H 2.836623 4.726036 4.646030 1.786287 0.000000 - 46 H 3.596367 5.341550 4.709671 1.785805 1.786532 - 47 H 4.665858 2.294031 3.066687 6.440050 6.207660 - 48 H 4.635614 2.795472 2.400316 6.110210 6.315072 - 49 H 5.334722 3.538953 3.617602 6.535700 6.304191 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.498082 0.000000 - 48 H 6.173606 1.772955 0.000000 - 49 H 6.159423 1.784292 1.790307 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3679940 0.3635232 0.3165960 - Leave Link 202 at Wed May 18 19:23:13 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.7396286115 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 49 (100.00%) - GePol: Number of points = 2919 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.53D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 232 - GePol: Fraction of low-weight points (<1% of avg) = 7.95% - GePol: Cavity surface area = 368.306 Ang**2 - GePol: Cavity volume = 444.421 Ang**3 - Leave Link 301 at Wed May 18 19:23:13 2022, MaxMem= 6039797760 cpu: 3.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108288. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.23D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 19:23:15 2022, MaxMem= 6039797760 cpu: 37.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 19:23:15 2022, MaxMem= 6039797760 cpu: 5.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.145473 -0.046331 -0.164501 - Rot= 0.999999 -0.001132 -0.000012 -0.001070 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87496218178 - Leave Link 401 at Wed May 18 19:23:21 2022, MaxMem= 6039797760 cpu: 166.4 elap: 6.1 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25561683. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.80D-14 for 499. - Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-14 for 655 499. - Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 2919. - Iteration 1 A^-1*A deviation from orthogonality is 4.92D-14 for 2893 2788. - E= -1126.62131990039 - DIIS: error= 2.10D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.62131990039 IErMin= 1 ErrMin= 2.10D-03 - ErrMax= 2.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.40D-02 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.700 Goal= None Shift= 0.000 - GapD= 0.700 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.76D-04 MaxDP=7.01D-03 OVMax= 1.58D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.76D-04 CP: 9.99D-01 - E= -1126.63776143702 Delta-E= -0.016441536630 Rises=F Damp=F - DIIS: error= 4.40D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63776143702 IErMin= 2 ErrMin= 4.40D-04 - ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-04 BMatP= 1.40D-02 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 - Coeff-Com: -0.140D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.85D-05 MaxDP=2.44D-03 DE=-1.64D-02 OVMax= 5.59D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.32D-05 CP: 9.99D-01 1.20D+00 - E= -1126.63894355198 Delta-E= -0.001182114959 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63894355198 IErMin= 3 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 5.28D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 - Coeff-Com: -0.537D-01 0.270D+00 0.784D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.535D-01 0.269D+00 0.784D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=9.15D-04 DE=-1.18D-03 OVMax= 1.44D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.20D-05 CP: 9.99D-01 1.23D+00 1.06D+00 - E= -1126.63902149895 Delta-E= -0.000077946972 Rises=F Damp=F - DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63902149895 IErMin= 4 ErrMin= 1.65D-04 - ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 8.92D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 - Coeff-Com: 0.362D-02-0.113D+00 0.371D+00 0.739D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.362D-02-0.113D+00 0.370D+00 0.740D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=7.16D-06 MaxDP=3.93D-04 DE=-7.79D-05 OVMax= 7.11D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.44D-06 CP: 9.99D-01 1.24D+00 1.22D+00 1.02D+00 - E= -1126.63904928368 Delta-E= -0.000027784726 Rises=F Damp=F - DIIS: error= 1.81D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63904928368 IErMin= 5 ErrMin= 1.81D-05 - ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 3.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.417D-02-0.462D-01 0.538D-01 0.195D+00 0.794D+00 - Coeff: 0.417D-02-0.462D-01 0.538D-01 0.195D+00 0.794D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.05D-06 MaxDP=8.76D-05 DE=-2.78D-05 OVMax= 1.88D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.29D-06 CP: 9.99D-01 1.25D+00 1.25D+00 1.09D+00 1.14D+00 - E= -1126.63905022016 Delta-E= -0.000000936484 Rises=F Damp=F - DIIS: error= 5.40D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63905022016 IErMin= 6 ErrMin= 5.40D-06 - ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 7.82D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.376D-03 0.965D-03-0.176D-01-0.241D-01 0.974D-01 0.943D+00 - Coeff: 0.376D-03 0.965D-03-0.176D-01-0.241D-01 0.974D-01 0.943D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.67D-07 MaxDP=3.81D-05 DE=-9.36D-07 OVMax= 9.01D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.89D-07 CP: 9.99D-01 1.25D+00 1.26D+00 1.12D+00 1.27D+00 - CP: 1.24D+00 - E= -1126.63905030357 Delta-E= -0.000000083415 Rises=F Damp=F - DIIS: error= 2.79D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63905030357 IErMin= 7 ErrMin= 2.79D-06 - ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D-03 0.505D-02-0.121D-01-0.293D-01-0.484D-01 0.367D+00 - Coeff-Com: 0.718D+00 - Coeff: -0.287D-03 0.505D-02-0.121D-01-0.293D-01-0.484D-01 0.367D+00 - Coeff: 0.718D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.66D-07 MaxDP=1.15D-05 DE=-8.34D-08 OVMax= 3.19D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.09D-07 CP: 9.99D-01 1.25D+00 1.26D+00 1.13D+00 1.31D+00 - CP: 1.33D+00 1.05D+00 - E= -1126.63905031687 Delta-E= -0.000000013292 Rises=F Damp=F - DIIS: error= 9.42D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63905031687 IErMin= 8 ErrMin= 9.42D-07 - ErrMax= 9.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-03 0.145D-02-0.201D-02-0.675D-02-0.252D-01 0.271D-01 - Coeff-Com: 0.237D+00 0.768D+00 - Coeff: -0.119D-03 0.145D-02-0.201D-02-0.675D-02-0.252D-01 0.271D-01 - Coeff: 0.237D+00 0.768D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.27D-08 MaxDP=3.67D-06 DE=-1.33D-08 OVMax= 1.21D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.80D-08 CP: 9.99D-01 1.25D+00 1.27D+00 1.13D+00 1.32D+00 - CP: 1.36D+00 1.17D+00 1.16D+00 - E= -1126.63905031823 Delta-E= -0.000000001362 Rises=F Damp=F - DIIS: error= 2.70D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63905031823 IErMin= 9 ErrMin= 2.70D-07 - ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.09D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-04-0.471D-03 0.174D-02 0.340D-02-0.228D-03-0.620D-01 - Coeff-Com: -0.536D-01 0.252D+00 0.859D+00 - Coeff: 0.149D-04-0.471D-03 0.174D-02 0.340D-02-0.228D-03-0.620D-01 - Coeff: -0.536D-01 0.252D+00 0.859D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.85D-08 MaxDP=2.12D-06 DE=-1.36D-09 OVMax= 6.33D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.33D-08 CP: 9.99D-01 1.25D+00 1.27D+00 1.13D+00 1.32D+00 - CP: 1.37D+00 1.23D+00 1.34D+00 1.14D+00 - E= -1126.63905031848 Delta-E= -0.000000000251 Rises=F Damp=F - DIIS: error= 6.16D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63905031848 IErMin=10 ErrMin= 6.16D-08 - ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-12 BMatP= 1.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.113D-04-0.189D-03 0.478D-03 0.108D-02 0.133D-02-0.130D-01 - Coeff-Com: -0.239D-01-0.417D-02 0.135D+00 0.903D+00 - Coeff: 0.113D-04-0.189D-03 0.478D-03 0.108D-02 0.133D-02-0.130D-01 - Coeff: -0.239D-01-0.417D-02 0.135D+00 0.903D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.11D-09 MaxDP=4.39D-07 DE=-2.51D-10 OVMax= 1.40D-06 - - Error on total polarization charges = 0.03256 - SCF Done: E(RwB97X) = -1126.63905032 A.U. after 10 cycles - NFock= 10 Conv=0.81D-08 -V/T= 2.0043 - KE= 1.121853325469D+03 PE=-6.683176780006D+03 EE= 2.393944775607D+03 - Leave Link 502 at Wed May 18 19:30:48 2022, MaxMem= 6039797760 cpu: 12430.8 elap: 446.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108288. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 209 - Leave Link 701 at Wed May 18 19:30:53 2022, MaxMem= 6039797760 cpu: 135.0 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 19:30:53 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 19:34:08 2022, MaxMem= 6039797760 cpu: 5461.1 elap: 195.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45082834D+02 1.59070060D+02 8.87457331D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000955284 -0.001067763 -0.003140996 - 2 8 0.003423193 0.005352571 0.008517388 - 3 8 -0.000508799 -0.001053064 -0.000363731 - 4 6 0.003728380 -0.002999310 -0.002240973 - 5 6 0.000520852 0.000225022 0.000421966 - 6 6 0.003096877 -0.013393676 -0.001074814 - 7 6 -0.000758489 0.001762752 0.000562239 - 8 1 -0.081487098 0.060578975 0.100804064 - 9 1 -0.000170214 -0.000279129 -0.000434241 - 10 1 -0.000488699 0.000277885 0.000072807 - 11 1 -0.000481445 -0.000249253 0.000268988 - 12 1 0.050271131 -0.007342976 -0.007720555 - 13 1 -0.001573906 0.001095299 0.000385907 - 14 1 0.001837512 0.002006728 -0.001497766 - 15 1 -0.000701443 0.000777091 0.000343074 - 16 1 -0.000237443 -0.000068978 0.000094792 - 17 1 0.000174614 -0.000154774 0.000463408 - 18 8 -0.000678326 -0.000391546 0.000986783 - 19 8 -0.000898593 -0.000021672 -0.000780713 - 20 6 -0.000239487 -0.000164270 0.000031077 - 21 6 0.001271623 0.000315101 0.000515175 - 22 6 0.000146550 0.000380917 0.001343324 - 23 6 -0.000424716 0.000154692 0.000446449 - 24 1 0.000121854 0.000457036 -0.000278156 - 25 1 0.000148401 0.000021580 -0.000024356 - 26 1 -0.000004324 -0.000267640 -0.000440154 - 27 1 -0.000691701 -0.000339083 -0.000362727 - 28 1 0.000005204 -0.000242061 0.000568311 - 29 1 -0.000086170 0.000104711 0.000279715 - 30 1 0.000326161 0.000110580 -0.001137812 - 31 1 0.000277412 0.000125192 -0.000205055 - 32 1 0.000237929 -0.000386582 0.000617298 - 33 1 -0.000130929 0.000156204 -0.000376537 - 34 8 -0.000454470 0.000777587 -0.001650604 - 35 8 0.001494597 -0.004130895 -0.008089512 - 36 6 -0.002960422 0.001352134 0.001625166 - 37 6 -0.003535606 -0.001712636 0.001366412 - 38 6 0.000374045 -0.000497775 -0.000744359 - 39 6 0.044063570 -0.051314607 -0.037392072 - 40 1 -0.000038059 -0.000118935 -0.000466478 - 41 1 0.000104136 0.000323760 0.000516273 - 42 1 0.000573498 -0.000184379 0.000686699 - 43 1 0.008223085 0.014091367 -0.014697049 - 44 1 0.000630886 0.000327498 0.000147432 - 45 1 -0.000351542 0.000567392 0.000135621 - 46 1 0.000664118 -0.000203287 -0.001030595 - 47 1 0.000933551 0.000549145 0.000473174 - 48 1 -0.024247427 -0.005692691 -0.037529630 - 49 1 -0.000544587 0.000385764 0.000005340 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.100804064 RMS 0.014776826 - Leave Link 716 at Wed May 18 19:34:08 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.141712750 RMS 0.022880041 - Search for a local minimum. - Step number 5 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .22880D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 5 4 - ITU= 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -9.01819 0.00000 0.00011 0.00031 0.00068 - Eigenvalues --- 0.00220 0.00236 0.00332 0.00383 0.00434 - Eigenvalues --- 0.00454 0.00614 0.00650 0.00684 0.00863 - Eigenvalues --- 0.01075 0.01150 0.01713 0.02063 0.02310 - Eigenvalues --- 0.02459 0.02506 0.02853 0.03037 0.03461 - Eigenvalues --- 0.03601 0.03974 0.04166 0.04360 0.04530 - Eigenvalues --- 0.04653 0.04755 0.05049 0.05086 0.05278 - Eigenvalues --- 0.05489 0.05649 0.06004 0.06072 0.06188 - Eigenvalues --- 0.06223 0.06274 0.06314 0.06335 0.06376 - Eigenvalues --- 0.06405 0.06466 0.06527 0.06588 0.06750 - Eigenvalues --- 0.07008 0.07339 0.07612 0.07925 0.08144 - Eigenvalues --- 0.08279 0.08337 0.08466 0.08691 0.08904 - Eigenvalues --- 0.09045 0.09906 0.10848 0.11366 0.11482 - Eigenvalues --- 0.11891 0.12113 0.12391 0.12977 0.13403 - Eigenvalues --- 0.13528 0.13569 0.13596 0.14239 0.15590 - Eigenvalues --- 0.16907 0.17489 0.17762 0.18286 0.18474 - Eigenvalues --- 0.18642 0.18737 0.19058 0.19136 0.19285 - Eigenvalues --- 0.19514 0.19594 0.20072 0.20290 0.21922 - Eigenvalues --- 0.24090 0.24567 0.25029 0.27788 0.28061 - Eigenvalues --- 0.28399 0.29916 0.30276 0.30799 0.31162 - Eigenvalues --- 0.32055 0.32610 0.32879 0.33467 0.33938 - Eigenvalues --- 0.33999 0.34019 0.34096 0.34179 0.34245 - Eigenvalues --- 0.34290 0.34338 0.34400 0.34464 0.34499 - Eigenvalues --- 0.34553 0.34663 0.34682 0.34807 0.35013 - Eigenvalues --- 0.35084 0.35413 0.35465 0.35551 0.35634 - Eigenvalues --- 0.35701 0.35767 0.35935 0.36077 0.36263 - Eigenvalues --- 0.36302 0.37119 0.37663 0.37889 0.38090 - Eigenvalues --- 4.94746 6.76040 9.01519 22.99465 41.70032 - Eigenvalues --- 3233.74273 - Eigenvalue 1 is -9.02D+00 should be greater than 0.000000 Eigenvector: - R12 R6 A14 A77 R16 - 1 0.33137 -0.23785 0.22966 -0.21775 -0.18195 - D7 D52 D5 A13 D53 - 1 0.18131 -0.16645 0.16614 -0.16342 -0.15979 - RFO step: Lambda=-9.03268024D+00 EMin=-9.01819478D+00 - Skip linear search -- no minimum in search direction. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.515 - Iteration 1 RMS(Cart)= 0.09319668 RMS(Int)= 0.00253976 - Iteration 2 RMS(Cart)= 0.00409745 RMS(Int)= 0.00031902 - Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00031889 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031889 - ITry= 1 IFail=0 DXMaxC= 4.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.02375 0.00259 0.00000 0.00152 0.00178 4.02553 - R2 3.90510 0.02668 0.00000 0.02581 0.02594 3.93104 - R3 3.99568 0.00348 0.00000 0.00050 0.00045 3.99613 - R4 3.92851 -0.00346 0.00000 -0.00240 -0.00244 3.92607 - R5 3.94793 0.00734 0.00000 0.00057 0.00049 3.94841 - R6 3.92936 0.11522 0.00000 0.09250 0.09244 4.02180 - R7 2.70934 -0.00029 0.00000 0.00585 0.00566 2.71501 - R8 2.70134 -0.03339 0.00000 -0.00287 -0.00287 2.69848 - R9 2.70224 0.04223 0.00000 0.05577 0.05526 2.75750 - R10 2.70862 -0.00109 0.00000 0.00103 0.00103 2.70966 - R11 2.85271 -0.00839 0.00000 0.00556 0.00568 2.85838 - R12 2.06764 -0.10368 0.00000 -0.12764 -0.12764 1.94000 - R13 2.06482 -0.00075 0.00000 -0.00101 -0.00101 2.06381 - R14 2.06416 0.00039 0.00000 0.00105 0.00105 2.06521 - R15 2.06690 -0.00059 0.00000 -0.00198 -0.00198 2.06492 - R16 2.06242 0.02691 0.00000 0.06969 0.06969 2.13211 - R17 2.05787 -0.00033 0.00000 -0.00096 -0.00096 2.05690 - R18 2.05888 -0.00076 0.00000 0.00013 0.00013 2.05901 - R19 2.05712 -0.00102 0.00000 0.00128 0.00128 2.05839 - R20 2.06240 0.00009 0.00000 0.00039 0.00039 2.06279 - R21 2.06299 0.00001 0.00000 -0.00145 -0.00145 2.06155 - R22 2.70483 0.00421 0.00000 0.00151 0.00153 2.70636 - R23 2.70495 -0.00261 0.00000 0.00023 0.00023 2.70517 - R24 2.70436 -0.00368 0.00000 -0.00103 -0.00099 2.70336 - R25 2.70613 0.00267 0.00000 0.00214 0.00214 2.70828 - R26 2.84750 -0.00171 0.00000 0.00089 0.00098 2.84848 - R27 2.06979 -0.00074 0.00000 -0.00044 -0.00044 2.06934 - R28 2.06382 -0.00002 0.00000 -0.00019 -0.00019 2.06363 - R29 2.06415 -0.00019 0.00000 -0.00045 -0.00045 2.06370 - R30 2.07180 -0.00018 0.00000 0.00113 0.00113 2.07294 - R31 2.06068 0.00060 0.00000 -0.00066 -0.00066 2.06003 - R32 2.06451 0.00007 0.00000 0.00125 0.00125 2.06576 - R33 2.05107 0.00005 0.00000 0.00074 0.00074 2.05181 - R34 2.06515 0.00077 0.00000 0.00216 0.00216 2.06732 - R35 2.05528 0.00000 0.00000 -0.00070 -0.00070 2.05458 - R36 2.06108 -0.00107 0.00000 -0.00144 -0.00144 2.05964 - R37 2.71267 -0.01864 0.00000 -0.01604 -0.01598 2.69669 - R38 2.70799 -0.00004 0.00000 0.00357 0.00357 2.71156 - R39 2.70721 -0.00005 0.00000 0.01670 0.01677 2.72399 - R40 2.69718 0.00091 0.00000 0.01650 0.01650 2.71368 - R41 2.85576 -0.02144 0.00000 -0.01532 -0.01526 2.84050 - R42 2.06739 0.00054 0.00000 -0.00010 -0.00010 2.06730 - R43 2.06488 -0.00054 0.00000 0.00074 0.00074 2.06562 - R44 2.06526 0.00022 0.00000 -0.00049 -0.00049 2.06476 - R45 2.07793 0.00972 0.00000 -0.01199 -0.01199 2.06594 - R46 2.06295 -0.00085 0.00000 -0.00022 -0.00022 2.06274 - R47 2.06621 -0.00076 0.00000 -0.00095 -0.00095 2.06526 - R48 2.05731 -0.00044 0.00000 0.00173 0.00173 2.05905 - R49 2.06201 0.00100 0.00000 0.00127 0.00127 2.06328 - R50 2.05235 0.03011 0.00000 0.03902 0.03902 2.09137 - R51 2.05130 -0.00069 0.00000 -0.00181 -0.00181 2.04949 - A1 1.37816 -0.02024 0.00000 -0.01539 -0.01601 1.36214 - A2 1.66471 -0.04086 0.00000 -0.02826 -0.02856 1.63615 - A3 1.65422 0.01544 0.00000 0.00292 0.00273 1.65695 - A4 1.65533 0.06819 0.00000 0.05471 0.05494 1.71026 - A5 1.63904 0.00915 0.00000 0.01586 0.01589 1.65493 - A6 1.69827 -0.03260 0.00000 -0.03533 -0.03480 1.66347 - A7 1.57095 0.07137 0.00000 0.06184 0.06153 1.63248 - A8 1.35734 0.00016 0.00000 -0.00093 -0.00084 1.35650 - A9 1.63886 -0.00077 0.00000 -0.00276 -0.00311 1.63575 - A10 1.61998 -0.02241 0.00000 -0.02337 -0.02357 1.59641 - A11 1.68643 -0.01283 0.00000 -0.01063 -0.01060 1.67582 - A12 1.34508 -0.02087 0.00000 -0.00983 -0.00977 1.33532 - A13 1.94844 0.05871 0.00000 0.06320 0.06397 2.01241 - A14 2.22669 -0.05559 0.00000 -0.08849 -0.08975 2.13694 - A15 1.94169 0.00000 0.00000 0.02771 0.02923 1.97091 - A16 1.96874 -0.01223 0.00000 -0.01899 -0.01874 1.95000 - A17 2.22755 0.01133 0.00000 0.00454 0.00433 2.23188 - A18 1.99610 -0.00670 0.00000 0.00642 0.00629 2.00240 - A19 1.90647 -0.04718 0.00000 -0.05211 -0.05245 1.85402 - A20 1.89508 0.03439 0.00000 0.04305 0.04309 1.93817 - A21 1.91722 0.01442 0.00000 0.01496 0.01569 1.93291 - A22 1.94052 0.00762 0.00000 0.00216 0.00347 1.94399 - A23 1.90686 0.02671 0.00000 0.03613 0.03597 1.94283 - A24 1.89763 -0.03560 0.00000 -0.04382 -0.04410 1.85352 - A25 1.88895 0.03350 0.00000 0.03600 0.03603 1.92499 - A26 1.91509 0.01077 0.00000 0.01175 0.01186 1.92695 - A27 1.90280 -0.03040 0.00000 -0.03454 -0.03456 1.86825 - A28 1.90666 -0.01362 0.00000 -0.01768 -0.01792 1.88875 - A29 1.95198 -0.00500 0.00000 -0.00051 -0.00035 1.95163 - A30 1.89823 0.00507 0.00000 0.00529 0.00528 1.90351 - A31 1.88385 -0.06844 0.00000 -0.03791 -0.03797 1.84588 - A32 1.85740 0.00986 0.00000 -0.00070 -0.00083 1.85657 - A33 1.93364 0.01536 0.00000 0.01202 0.01204 1.94568 - A34 1.88894 0.01403 0.00000 -0.00291 -0.00319 1.88575 - A35 1.97827 0.02536 0.00000 0.02557 0.02565 2.00392 - A36 1.91718 0.00217 0.00000 0.00161 0.00156 1.91874 - A37 1.87663 -0.00034 0.00000 -0.00166 -0.00166 1.87497 - A38 1.90885 -0.00048 0.00000 0.00007 0.00007 1.90891 - A39 1.92101 0.00057 0.00000 0.00253 0.00253 1.92355 - A40 1.91866 0.00010 0.00000 -0.00111 -0.00111 1.91754 - A41 1.92272 0.00008 0.00000 0.00003 0.00003 1.92274 - A42 1.91559 0.00007 0.00000 0.00012 0.00012 1.91571 - A43 1.97821 -0.00380 0.00000 -0.00044 -0.00052 1.97769 - A44 2.23510 0.00976 0.00000 0.00196 0.00201 2.23711 - A45 1.97174 -0.00553 0.00000 -0.00152 -0.00148 1.97026 - A46 1.97418 0.00279 0.00000 0.00196 0.00189 1.97606 - A47 2.21451 -0.00685 0.00000 -0.00563 -0.00562 2.20889 - A48 1.97757 0.00266 0.00000 0.00192 0.00198 1.97955 - A49 1.88010 0.00279 0.00000 0.00003 0.00008 1.88018 - A50 1.90394 -0.00032 0.00000 0.00148 0.00148 1.90542 - A51 1.92121 -0.00031 0.00000 -0.00052 -0.00055 1.92065 - A52 1.94367 -0.00181 0.00000 -0.00104 -0.00108 1.94259 - 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D145 2.86270 0.00123 0.00000 0.00170 0.00179 2.86449 - D146 -1.33630 0.00014 0.00000 0.00179 0.00182 -1.33448 - D147 0.75747 -0.00041 0.00000 -0.00560 -0.00556 0.75191 - Item Value Threshold Converged? - Maximum Force 0.141713 0.000015 NO - RMS Force 0.022880 0.000010 NO - Maximum Displacement 0.473186 0.000060 NO - RMS Displacement 0.093461 0.000040 NO - Predicted change in Energy=-8.114853D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 19:34:09 2022, MaxMem= 6039797760 cpu: 8.1 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.331898 42.134232 23.479682 - 2 8 0 37.019513 43.795066 23.240695 - 3 8 0 39.493082 43.706830 24.190944 - 4 6 0 37.609239 45.083108 23.480139 - 5 6 0 38.679024 44.869998 24.528032 - 6 6 0 35.999042 43.827437 22.242349 - 7 6 0 40.748065 43.632803 24.880560 - 8 1 0 38.003615 45.474320 22.616811 - 9 1 0 36.855726 45.796211 23.821363 - 10 1 0 39.298705 45.769141 24.571424 - 11 1 0 38.249202 44.684792 25.515433 - 12 1 0 36.527150 44.054691 21.271557 - 13 1 0 35.598686 42.817199 22.179944 - 14 1 0 35.205369 44.525984 22.505604 - 15 1 0 41.239504 42.713073 24.565823 - 16 1 0 41.362058 44.493335 24.608448 - 17 1 0 40.585326 43.622109 25.959224 - 18 8 0 39.667392 40.624170 24.118391 - 19 8 0 37.555661 41.613839 25.335216 - 20 6 0 39.215180 39.922803 25.282274 - 21 6 0 38.489065 40.910096 26.159836 - 22 6 0 40.580458 39.857498 23.326078 - 23 6 0 36.569191 42.337736 26.081402 - 24 1 0 38.556336 39.103780 24.975257 - 25 1 0 40.067652 39.507072 25.823548 - 26 1 0 37.958171 40.383849 26.955960 - 27 1 0 39.183623 41.627961 26.613223 - 28 1 0 41.495717 39.675905 23.889713 - 29 1 0 40.125525 38.904051 23.045080 - 30 1 0 40.808825 40.439176 22.438162 - 31 1 0 37.052633 43.079577 26.723850 - 32 1 0 35.920043 42.836366 25.365821 - 33 1 0 35.993314 41.644741 26.694619 - 34 8 0 37.153220 40.812668 22.370706 - 35 8 0 39.220631 42.178845 21.546398 - 36 6 0 37.761794 40.331637 21.172937 - 37 6 0 38.504067 41.463978 20.520072 - 38 6 0 36.192543 39.903586 22.927117 - 39 6 0 40.136078 43.058212 20.874970 - 40 1 0 38.444951 39.520235 21.440680 - 41 1 0 36.996470 39.942518 20.496410 - 42 1 0 39.206530 41.051379 19.791967 - 43 1 0 37.847514 42.158542 19.989310 - 44 1 0 35.352186 39.785728 22.240534 - 45 1 0 36.654249 38.930670 23.113308 - 46 1 0 35.846426 40.334679 23.866048 - 47 1 0 40.832326 42.465809 20.277964 - 48 1 0 39.565630 43.737263 20.212948 - 49 1 0 40.675991 43.623208 21.626970 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.130220 0.000000 - 3 O 2.080217 2.651283 0.000000 - 4 C 3.036133 1.436720 2.438904 0.000000 - 5 C 2.950245 2.359383 1.459205 1.512592 0.000000 - 6 C 3.136901 1.427972 4.002484 2.387795 3.673361 - 7 C 3.169548 4.076467 1.433888 3.730522 2.436362 - 8 H 3.465328 2.043914 2.796502 1.026603 2.115218 - 9 H 3.963069 2.090115 3.384929 1.092122 2.163715 - 10 H 3.916526 3.295835 2.106104 2.125051 1.092861 - 11 H 3.264426 2.734626 2.063472 2.170399 1.092707 - 12 H 3.438181 2.046297 4.176192 2.665782 3.987470 - 13 H 3.102613 2.024887 4.472346 3.296540 4.383604 - 14 H 4.055179 2.089430 4.679301 2.653054 4.034208 - 15 H 3.157362 4.553570 2.044035 4.469296 3.348106 - 16 H 4.002668 4.606086 2.070260 3.962899 2.710538 - 17 H 3.666039 4.487241 2.080142 4.139744 2.690637 - 18 O 2.114659 4.223291 3.088436 4.952322 4.378553 - 19 O 2.077586 3.071193 3.073040 3.934465 3.537805 - 20 C 2.986628 4.897286 3.948049 5.696972 5.032999 - 21 C 2.950668 4.359360 3.564591 5.036756 4.287155 - 22 C 3.203613 5.309620 4.092400 6.013226 5.494115 - 23 C 3.149206 3.224316 3.741308 3.922415 3.643721 - 24 H 3.386851 5.232465 4.762426 6.235763 5.784836 - 25 H 3.925369 5.860817 4.542410 6.528977 5.689255 - 26 H 3.909990 5.130368 4.587316 5.855436 5.151698 - 27 H 3.286461 4.555618 3.207007 4.922697 3.887602 - 28 H 4.027561 6.117606 4.511057 6.671604 5.943047 - 29 H 3.720221 5.797206 4.977918 6.685934 6.315381 - 30 H 3.176972 5.124933 3.934589 5.734909 5.341891 - 31 H 3.613146 3.556036 3.572793 3.853000 3.266860 - 32 H 3.141266 2.577615 3.860654 3.384823 3.528388 - 33 H 4.005546 4.196018 4.771685 4.976592 4.723285 - 34 O 2.089411 3.109574 4.142992 4.435702 4.841906 - 35 O 2.128244 3.213679 3.066364 3.843265 4.052874 - 36 C 2.982522 4.101456 4.847437 5.284215 5.717927 - 37 C 3.039436 3.878100 4.414049 4.760338 5.262634 - 38 C 3.139737 3.990717 5.191866 5.398176 5.780204 - 39 C 3.300504 3.981531 3.439452 4.155963 4.330177 - 40 H 3.317121 4.852432 5.117627 5.983591 6.181140 - 41 H 3.935338 4.730090 5.835468 5.975265 6.585212 - 42 H 3.941674 4.919816 5.146312 5.692873 6.106589 - 43 H 3.523906 3.733002 4.770620 4.560236 5.351953 - 44 H 3.991196 4.455905 6.027118 5.890089 6.492326 - 45 H 3.634770 4.879753 5.659680 6.236912 6.432478 - 46 H 3.092773 3.706950 4.977455 5.079765 5.388038 - 47 H 4.075915 5.008217 4.317999 5.243326 5.336657 - 48 H 3.842311 3.956426 3.978774 4.038973 4.548528 - 49 H 3.338318 4.000435 2.824930 3.869175 3.736111 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.436107 0.000000 - 8 H 2.621213 4.005965 0.000000 - 9 H 2.665195 4.577394 1.694759 0.000000 - 10 H 4.481359 2.600029 2.363195 2.555674 0.000000 - 11 H 4.063417 2.784611 3.014246 2.459045 1.780006 - 12 H 1.128263 5.569472 2.450511 3.105216 4.637886 - 13 H 1.088467 5.871511 3.610378 3.626144 5.303139 - 14 H 1.089581 6.095873 2.956668 2.463408 4.750627 - 15 H 5.839758 1.089254 4.679114 5.410866 3.620260 - 16 H 5.899473 1.091581 4.025928 4.756471 2.426206 - 17 H 5.906887 1.090924 4.611685 4.817373 2.862014 - 18 O 5.218931 3.286430 5.342925 5.894378 5.178020 - 19 O 4.109611 3.804520 4.742753 4.502654 4.570352 - 20 C 5.901766 4.034254 6.276298 6.496014 5.889987 - 21 C 5.482499 3.762016 5.798347 5.657771 5.175798 - 22 C 6.158267 4.086249 6.220279 7.027606 6.175864 - 23 C 4.157235 4.536762 4.888673 4.141367 4.637329 - 24 H 6.026730 5.032364 6.815537 7.000869 6.718722 - 25 H 6.931387 4.286472 7.081769 7.340196 6.432153 - 26 H 6.157484 4.758833 6.689034 6.350964 6.040232 - 27 H 5.838132 3.077172 5.670820 5.530632 4.618609 - 28 H 7.082545 4.147022 6.887428 7.680646 6.512995 - 29 H 6.473945 5.110541 6.917683 7.667859 7.081159 - 30 H 5.886652 4.020977 5.766610 6.799857 5.936312 - 31 H 4.664033 4.166532 4.848395 3.980365 4.112363 - 32 H 3.277886 4.917274 4.342479 3.467208 4.543962 - 33 H 4.958518 5.463594 5.944367 5.121919 5.695985 - 34 O 3.230701 5.213006 4.744969 5.198904 5.832057 - 35 O 3.685219 3.945084 3.672474 4.884013 4.695435 - 36 C 4.058516 5.793270 5.347002 6.139763 6.593804 - 37 C 3.850626 5.362199 4.552978 5.690676 5.964841 - 38 C 3.987851 6.202884 5.865948 5.996875 6.837888 - 39 C 4.424533 4.092607 3.663193 5.190239 4.659839 - 40 H 5.017681 5.835265 6.085161 6.897909 7.041255 - 41 H 4.374443 6.849338 6.009265 6.733560 7.473657 - 42 H 4.898862 5.910488 5.384158 6.654002 6.716323 - 43 H 3.358310 5.874604 4.233499 5.375957 6.011502 - 44 H 4.093145 7.133389 6.287427 6.394181 7.537194 - 45 H 5.016592 6.480167 6.699750 6.904896 7.475556 - 46 H 3.854743 5.994408 5.712264 5.554189 6.476817 - 47 H 5.391982 4.748986 4.745835 6.281767 5.630079 - 48 H 4.104528 4.816188 3.351987 4.960192 4.816232 - 49 H 4.721679 3.254403 3.398234 4.912405 3.895094 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.623092 0.000000 - 13 H 4.651734 1.794045 0.000000 - 14 H 4.283598 1.868714 1.783451 0.000000 - 15 H 3.705582 5.904101 6.125528 6.628871 0.000000 - 16 H 3.247945 5.890976 6.474838 6.505985 1.784985 - 17 H 2.604557 6.215315 6.308519 6.456656 1.787698 - 18 O 4.522348 5.452894 5.012117 6.142872 2.652404 - 19 O 3.153448 4.850662 3.903021 4.691606 3.920585 - 20 C 4.864567 6.354829 5.575034 6.706545 3.520909 - 21 C 3.836811 6.134563 5.275498 6.100058 3.654658 - 22 C 5.790578 6.186016 5.906904 7.166555 3.182077 - 23 C 2.941331 5.107280 4.048844 4.408488 4.924397 - 24 H 5.615497 6.507419 5.509169 6.835821 4.515974 - 25 H 5.496406 7.344155 6.648643 7.735633 3.637794 - 26 H 4.545099 6.916310 5.856509 6.673895 4.680297 - 27 H 3.379719 6.440440 5.824090 6.410739 3.097735 - 28 H 6.186418 7.121458 6.896811 8.062722 3.122043 - 29 H 6.560503 6.528612 6.045946 7.490333 4.249971 - 30 H 5.834940 5.724130 5.732994 6.935796 3.143729 - 31 H 2.338539 5.563675 4.778063 4.826808 4.724542 - 32 H 2.977255 4.314613 3.202101 3.398001 5.380693 - 33 H 3.965025 5.958392 4.681098 5.144926 5.761564 - 34 O 5.107233 3.480058 2.543838 4.195358 5.012763 - 35 O 4.793400 3.293809 3.731939 4.748838 3.671264 - 36 C 6.168046 3.923672 3.445449 5.089583 5.410857 - 37 C 5.949137 3.344357 3.609380 4.919311 5.040928 - 38 C 5.812844 4.481574 3.065954 4.745392 6.004197 - 39 C 5.266874 3.764919 4.727470 5.396777 3.867695 - 40 H 6.581381 4.926241 4.417884 6.056935 5.269750 - 41 H 7.017769 4.210828 3.612738 5.315360 6.499187 - 42 H 6.846622 4.288140 4.673018 5.953653 5.448295 - 43 H 6.089444 2.642518 3.207793 4.349419 5.723423 - 44 H 6.566468 4.532494 3.042080 4.749930 6.974012 - 45 H 6.436148 5.446447 4.134065 5.811720 6.118900 - 46 H 5.236152 4.586202 3.011183 4.452954 5.935633 - 47 H 6.247199 4.695350 5.579605 6.392913 4.314240 - 48 H 5.545011 3.233230 4.522415 4.989010 4.774761 - 49 H 4.704935 4.186333 5.170538 5.613796 3.127739 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785202 0.000000 - 18 O 4.252351 3.635782 0.000000 - 19 O 4.827873 3.688008 2.630497 0.000000 - 20 C 5.094398 4.002553 1.432144 2.369896 0.000000 - 21 C 4.847732 3.433595 2.374386 1.430558 1.507350 - 22 C 4.873023 4.594103 1.431516 4.033705 2.386411 - 23 C 5.457818 4.218279 4.048280 1.433158 3.670390 - 24 H 6.087194 5.049781 2.068877 2.726044 1.095049 - 25 H 5.292898 4.149689 2.077421 3.314670 1.092026 - 26 H 5.829677 4.287394 3.321293 2.074054 2.143328 - 27 H 4.120081 2.523710 2.732364 2.069725 2.163327 - 28 H 4.872584 4.547990 2.072262 4.622673 2.683474 - 29 H 5.934073 5.564506 2.078627 4.380853 2.621378 - 30 H 4.631675 4.751726 2.039672 4.511744 3.300806 - 31 H 5.004476 3.654984 4.433328 2.080800 4.089005 - 32 H 5.738875 4.768058 4.526865 2.042242 4.399290 - 33 H 6.425731 5.053450 4.601887 2.071197 3.916657 - 34 O 6.022384 5.705240 3.067734 3.097120 3.677059 - 35 O 4.395307 4.839260 3.038381 4.176902 4.364233 - 36 C 6.487247 6.458179 3.520309 4.360172 4.377913 - 37 C 5.836089 6.210760 3.873822 4.909944 5.055637 - 38 C 7.114531 6.505200 3.743387 3.252998 3.831901 - 39 C 4.183475 5.135119 4.082156 5.351501 5.486636 - 40 H 6.578449 6.467134 3.143751 4.510147 3.938675 - 41 H 7.528423 7.500774 4.551617 5.149762 5.275183 - 42 H 6.300148 6.822375 4.371824 5.811140 5.605108 - 43 H 6.256174 6.728857 4.766084 5.381505 5.906311 - 44 H 7.992944 7.478785 4.780202 4.215964 4.918709 - 45 H 7.439231 6.749979 3.599606 3.598446 3.499587 - 46 H 6.947502 6.135614 3.840217 2.591561 3.677478 - 47 H 4.810881 5.802996 4.415607 6.085901 5.841675 - 48 H 4.808245 5.837185 4.995416 5.898012 6.353817 - 49 H 3.180727 4.333203 4.027242 5.246439 5.402612 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.675878 0.000000 - 23 C 2.393788 5.462020 0.000000 - 24 H 2.161141 2.717527 3.953577 0.000000 - 25 H 2.138575 2.573544 4.507591 1.779415 0.000000 - 26 H 1.092061 4.508823 2.551822 2.433015 2.549707 - 27 H 1.096951 3.986353 2.760773 3.073745 2.429663 - 28 H 3.964422 1.090119 6.013277 3.185230 2.409894 - 29 H 4.050176 1.093154 5.801461 2.495562 2.843743 - 30 H 4.410659 1.085769 5.903577 3.646072 3.588731 - 31 H 2.662347 5.862781 1.093976 4.596265 4.760637 - 32 H 3.307695 5.895225 1.087235 4.586368 5.338199 - 33 H 2.656024 5.965166 1.089914 3.997720 4.682801 - 34 O 4.018890 3.683890 4.054156 3.416536 4.703255 - 35 O 4.840323 3.225685 5.255630 4.653427 5.113691 - 36 C 5.072741 3.578504 5.435049 4.073888 5.255956 - 37 C 5.666917 3.842635 5.952780 5.042017 5.865248 - 38 C 4.091155 4.406256 4.002057 3.228325 4.854174 - 39 C 5.937749 4.055856 6.352063 5.911469 6.091281 - 40 H 4.919766 2.868600 5.743961 3.560770 4.673636 - 41 H 5.936197 4.567189 6.091943 4.816299 6.164428 - 42 H 6.409718 3.975295 6.940264 5.575158 6.285411 - 43 H 6.328160 4.888538 6.227344 5.890133 6.782156 - 44 H 5.144428 5.340261 4.769288 4.267358 5.928850 - 45 H 4.070137 4.039728 4.519394 2.667351 4.396472 - 46 H 3.546281 4.788563 3.072852 3.176330 4.726044 - 47 H 6.519781 4.019667 7.202126 6.208698 6.331853 - 48 H 6.672132 5.076813 6.736177 6.720672 7.044528 - 49 H 5.717561 4.132392 6.193562 6.010757 5.909647 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779611 0.000000 - 28 H 4.734689 4.071093 0.000000 - 29 H 4.709799 4.586776 1.785102 0.000000 - 30 H 5.342264 4.635259 1.778033 1.786576 0.000000 - 31 H 2.853212 2.580803 6.273619 6.356967 6.280750 - 32 H 3.563334 3.696919 6.576894 6.207658 6.182062 - 33 H 2.349215 3.191391 6.482302 6.156759 6.539110 - 34 O 4.675081 4.773488 4.738870 3.596136 3.675254 - 35 O 5.837738 5.096819 4.114832 3.713375 2.518740 - 36 C 5.786592 5.770508 4.664015 3.336187 3.301024 - 37 C 6.548689 6.133121 4.847850 3.944365 3.168785 - 38 C 4.424892 5.050485 5.394634 4.059720 4.672899 - 39 C 6.990989 5.990019 4.730464 4.686847 3.123381 - 40 H 5.603669 5.634124 3.915249 2.403771 2.725312 - 41 H 6.545642 6.711166 5.641703 4.167147 4.307101 - 42 H 7.302520 6.845620 4.891199 4.004786 3.153489 - 43 H 7.189993 6.778121 5.889483 5.011863 4.209805 - 44 H 5.420715 6.098700 6.361983 4.920307 5.499179 - 45 H 4.310211 5.091417 4.959636 3.472049 4.471232 - 46 H 3.742920 4.511811 5.687621 4.585998 5.164803 - 47 H 7.562470 6.599676 4.611766 4.565372 2.962137 - 48 H 7.700489 6.749711 5.808482 5.629777 4.168272 - 49 H 6.802803 5.574127 4.623111 4.958275 3.288425 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784981 0.000000 - 33 H 1.783751 1.786349 0.000000 - 34 O 4.909058 3.819265 4.553454 0.000000 - 35 O 5.684852 5.090600 6.099592 2.611534 0.000000 - 36 C 6.234317 5.219768 5.944807 1.427026 2.383245 - 37 C 6.572951 5.660557 6.667952 2.381982 1.441473 - 38 C 5.024127 3.823968 4.155163 1.434895 4.031439 - 39 C 6.611920 6.163757 7.282081 4.022081 1.436016 - 40 H 6.520686 5.725261 6.174781 2.050341 2.771473 - 41 H 6.973184 5.765779 6.505511 2.072370 3.324233 - 42 H 7.536834 6.712304 7.636979 3.304990 2.085523 - 43 H 6.843550 5.751649 6.975903 2.822139 2.076147 - 44 H 5.817309 4.404120 4.868865 2.077325 4.601490 - 45 H 5.514359 4.568078 4.541895 2.083830 4.426304 - 46 H 4.142033 2.917735 3.120682 2.042604 4.490767 - 47 H 7.497482 7.081957 8.078592 4.544036 2.070950 - 48 H 7.009961 6.376050 7.691044 4.362212 2.079851 - 49 H 6.277137 6.100588 7.177943 4.567515 2.052011 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.503129 0.000000 - 38 C 2.392263 3.683996 0.000000 - 39 C 3.627702 2.308895 5.451095 0.000000 - 40 H 1.093966 2.151545 2.725764 3.961971 0.000000 - 41 H 1.093080 2.142020 2.560498 4.439368 1.779905 - 42 H 2.124234 1.092625 4.497856 2.462587 2.375428 - 43 H 2.178510 1.093247 4.056411 2.613680 3.069864 - 44 H 2.691466 3.963694 1.091553 5.954791 3.205534 - 45 H 2.637120 4.069932 1.092888 5.845502 2.520295 - 46 H 3.304767 4.419720 1.089601 5.896210 3.646651 - 47 H 3.844975 2.546188 5.925418 1.091842 3.965838 - 48 H 3.971611 2.527661 5.782863 1.106705 4.532832 - 49 H 4.419630 3.256494 5.968859 1.084542 4.674038 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.571026 0.000000 - 43 H 2.427383 1.763995 0.000000 - 44 H 2.402128 4.738494 4.113991 0.000000 - 45 H 2.826500 4.694981 4.647839 1.785561 0.000000 - 46 H 3.582017 5.329362 4.728629 1.785473 1.786180 - 47 H 4.596576 2.209077 3.014438 6.408311 6.163823 - 48 H 4.591408 2.742290 2.343991 6.121997 6.323889 - 49 H 5.325835 3.484374 3.581544 6.591329 6.356377 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.501943 0.000000 - 48 H 6.225367 1.795923 0.000000 - 49 H 6.257204 1.784329 1.801490 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3689946 0.3576913 0.3124655 - Leave Link 202 at Wed May 18 19:34:09 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2033.7166815648 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2942 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.42D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 229 - GePol: Fraction of low-weight points (<1% of avg) = 7.78% - GePol: Cavity surface area = 371.837 Ang**2 - GePol: Cavity volume = 439.280 Ang**3 - Leave Link 301 at Wed May 18 19:34:09 2022, MaxMem= 6039797760 cpu: 2.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50918 LenP2D= 108027. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.29D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 19:34:10 2022, MaxMem= 6039797760 cpu: 40.1 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 19:34:10 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.005068 0.083807 -0.120816 - Rot= 1.000000 -0.000820 -0.000071 -0.000024 Ang= -0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87253658196 - Leave Link 401 at Wed May 18 19:34:15 2022, MaxMem= 6039797760 cpu: 134.6 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25966092. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 628. - Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2795 256. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 628. - Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2226 810. - E= -1126.61100301100 - DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.61100301100 IErMin= 1 ErrMin= 3.62D-03 - ErrMax= 3.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 1.68D-02 - IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.701 Goal= None Shift= 0.000 - GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.16D-04 MaxDP=1.46D-02 OVMax= 1.94D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.16D-04 CP: 9.98D-01 - E= -1126.62996096081 Delta-E= -0.018957949812 Rises=F Damp=F - DIIS: error= 7.12D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.62996096081 IErMin= 2 ErrMin= 7.12D-04 - ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-04 BMatP= 1.68D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 - Coeff-Com: -0.103D+00 0.110D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.103D+00 0.110D+01 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=5.08D-05 MaxDP=2.31D-03 DE=-1.90D-02 OVMax= 5.87D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.75D-05 CP: 9.98D-01 1.16D+00 - E= -1126.63124100273 Delta-E= -0.001280041914 Rises=F Damp=F - DIIS: error= 3.86D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63124100273 IErMin= 3 ErrMin= 3.86D-04 - ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.16D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 - Coeff-Com: -0.696D-01 0.437D+00 0.633D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.694D-01 0.435D+00 0.634D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.60D-05 MaxDP=1.54D-03 DE=-1.28D-03 OVMax= 1.97D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.48D-05 CP: 9.98D-01 1.19D+00 9.51D-01 - E= -1126.63146399414 Delta-E= -0.000222991413 Rises=F Damp=F - DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63146399414 IErMin= 4 ErrMin= 1.59D-04 - ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 2.96D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 - Coeff-Com: -0.183D-02-0.869D-01 0.206D+00 0.883D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.183D-02-0.868D-01 0.206D+00 0.883D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=8.44D-06 MaxDP=4.74D-04 DE=-2.23D-04 OVMax= 9.24D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.92D-06 CP: 9.98D-01 1.20D+00 1.12D+00 1.09D+00 - E= -1126.63150036578 Delta-E= -0.000036371644 Rises=F Damp=F - DIIS: error= 2.63D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63150036578 IErMin= 5 ErrMin= 2.63D-05 - ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 3.43D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D-02-0.550D-01 0.272D-01 0.278D+00 0.747D+00 - Coeff: 0.365D-02-0.550D-01 0.272D-01 0.278D+00 0.747D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=2.19D-06 MaxDP=1.36D-04 DE=-3.64D-05 OVMax= 2.26D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.56D-06 CP: 9.98D-01 1.20D+00 1.15D+00 1.15D+00 1.10D+00 - E= -1126.63150242775 Delta-E= -0.000002061967 Rises=F Damp=F - DIIS: error= 8.92D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63150242775 IErMin= 6 ErrMin= 8.92D-06 - ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.108D-02-0.643D-02-0.980D-02-0.572D-02 0.165D+00 0.856D+00 - Coeff: 0.108D-02-0.643D-02-0.980D-02-0.572D-02 0.165D+00 0.856D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=9.41D-07 MaxDP=5.79D-05 DE=-2.06D-06 OVMax= 7.96D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.67D-07 CP: 9.98D-01 1.20D+00 1.15D+00 1.17D+00 1.22D+00 - CP: 1.23D+00 - E= -1126.63150259223 Delta-E= -0.000000164485 Rises=F Damp=F - DIIS: error= 2.84D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63150259223 IErMin= 7 ErrMin= 2.84D-06 - ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D-04 0.314D-02-0.495D-02-0.258D-01-0.279D-01 0.220D+00 - Coeff-Com: 0.836D+00 - Coeff: -0.386D-04 0.314D-02-0.495D-02-0.258D-01-0.279D-01 0.220D+00 - Coeff: 0.836D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=3.44D-07 MaxDP=2.19D-05 DE=-1.64D-07 OVMax= 2.92D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.39D-07 CP: 9.98D-01 1.20D+00 1.16D+00 1.18D+00 1.26D+00 - CP: 1.37D+00 1.13D+00 - E= -1126.63150260844 Delta-E= -0.000000016203 Rises=F Damp=F - DIIS: error= 1.52D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63150260844 IErMin= 8 ErrMin= 1.52D-06 - ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 1.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D-03 0.211D-02-0.117D-02-0.110D-01-0.310D-01 0.464D-02 - Coeff-Com: 0.391D+00 0.646D+00 - Coeff: -0.132D-03 0.211D-02-0.117D-02-0.110D-01-0.310D-01 0.464D-02 - Coeff: 0.391D+00 0.646D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=9.94D-08 MaxDP=6.86D-06 DE=-1.62D-08 OVMax= 8.97D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 4.94D-08 CP: 9.98D-01 1.20D+00 1.16D+00 1.18D+00 1.27D+00 - CP: 1.40D+00 1.22D+00 1.00D+00 - E= -1126.63150261155 Delta-E= -0.000000003117 Rises=F Damp=F - DIIS: error= 2.30D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63150261155 IErMin= 9 ErrMin= 2.30D-07 - ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 3.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.926D-05-0.133D-03 0.492D-03 0.192D-02-0.768D-03-0.272D-01 - Coeff-Com: -0.459D-01 0.730D-01 0.999D+00 - Coeff: -0.926D-05-0.133D-03 0.492D-03 0.192D-02-0.768D-03-0.272D-01 - Coeff: -0.459D-01 0.730D-01 0.999D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=3.99D-08 MaxDP=2.77D-06 DE=-3.12D-09 OVMax= 4.67D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.39D-08 CP: 9.98D-01 1.20D+00 1.16D+00 1.18D+00 1.28D+00 - CP: 1.42D+00 1.25D+00 1.12D+00 1.22D+00 - E= -1126.63150261172 Delta-E= -0.000000000168 Rises=F Damp=F - DIIS: error= 6.86D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63150261172 IErMin=10 ErrMin= 6.86D-08 - ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 1.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.522D-05-0.133D-03 0.152D-03 0.903D-03 0.125D-02-0.489D-02 - Coeff-Com: -0.258D-01-0.202D-01 0.138D+00 0.910D+00 - Coeff: 0.522D-05-0.133D-03 0.152D-03 0.903D-03 0.125D-02-0.489D-02 - Coeff: -0.258D-01-0.202D-01 0.138D+00 0.910D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=7.51D-09 MaxDP=4.51D-07 DE=-1.68D-10 OVMax= 1.23D-06 - - Error on total polarization charges = 0.03735 - SCF Done: E(RwB97X) = -1126.63150261 A.U. after 10 cycles - NFock= 10 Conv=0.75D-08 -V/T= 2.0043 - KE= 1.121797014765D+03 PE=-6.669154865922D+03 EE= 2.387009666980D+03 - Leave Link 502 at Wed May 18 19:41:22 2022, MaxMem= 6039797760 cpu: 11879.7 elap: 426.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50918 LenP2D= 108027. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 222 - Leave Link 701 at Wed May 18 19:41:27 2022, MaxMem= 6039797760 cpu: 136.0 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 19:41:27 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 19:44:40 2022, MaxMem= 6039797760 cpu: 5402.9 elap: 193.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45017553D+02 1.59120304D+02 8.86751648D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.002981125 0.002323269 -0.004571973 - 2 8 0.000476401 0.004245296 0.005119124 - 3 8 -0.010662029 0.010495113 -0.005014135 - 4 6 -0.013782650 -0.027410083 0.043034011 - 5 6 0.007606157 -0.001971844 0.004530005 - 6 6 0.017734535 -0.006773037 -0.020528983 - 7 6 -0.001861586 0.003687880 -0.001582128 - 8 1 0.021996148 0.013523024 -0.047543899 - 9 1 -0.000832683 -0.002528237 0.005735808 - 10 1 0.002460027 -0.002584465 0.001048279 - 11 1 -0.000725874 0.001762587 -0.000309239 - 12 1 -0.018070627 0.002090113 0.014031379 - 13 1 -0.002285708 0.001146404 -0.000132988 - 14 1 0.002842816 0.002969802 -0.002416223 - 15 1 -0.001398245 0.000796617 0.000043838 - 16 1 -0.000101041 -0.000637980 0.000425098 - 17 1 0.000233500 -0.000317892 0.000888158 - 18 8 -0.000590368 -0.000025986 0.001415487 - 19 8 -0.002205084 0.000100827 0.000420901 - 20 6 0.000136784 0.000454374 0.000344016 - 21 6 0.001388403 0.000260646 0.000249867 - 22 6 0.000017684 -0.000060453 0.000934873 - 23 6 0.001177713 0.000383726 0.000741636 - 24 1 0.000206357 0.000489949 -0.000252575 - 25 1 0.000186266 -0.000020503 -0.000055251 - 26 1 0.000006423 -0.000423823 -0.000326079 - 27 1 -0.001221921 -0.000521873 -0.000443697 - 28 1 0.000118481 -0.000252526 0.000768372 - 29 1 0.000254311 0.000188822 0.000254952 - 30 1 -0.000144299 0.000205389 -0.000446582 - 31 1 -0.000528280 -0.000854825 -0.000000483 - 32 1 -0.000155234 -0.000228754 0.000861533 - 33 1 -0.000206548 -0.000459412 -0.000147112 - 34 8 -0.003460058 0.001670818 0.002380871 - 35 8 -0.001165686 -0.002161937 -0.017117736 - 36 6 -0.001851838 -0.004299458 0.000624446 - 37 6 -0.002203679 -0.002285450 0.005815129 - 38 6 -0.000120266 0.000996512 0.000545305 - 39 6 -0.003347817 0.008056543 0.001622170 - 40 1 -0.000155088 -0.000884419 -0.001399806 - 41 1 0.000574347 0.000354399 0.000407013 - 42 1 0.001078862 0.000170045 0.001072396 - 43 1 -0.001989986 0.000162257 0.002739392 - 44 1 0.000935448 0.000427722 -0.000274221 - 45 1 0.000164449 0.000432671 -0.000209450 - 46 1 0.000604841 -0.000767565 -0.001635342 - 47 1 0.000051664 0.000709344 0.000776938 - 48 1 0.005494313 -0.004259941 0.006038900 - 49 1 0.000339541 0.001626311 0.001538003 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.047543899 RMS 0.007445483 - Leave Link 716 at Wed May 18 19:44:40 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.053567339 RMS 0.004221269 - Search for a local minimum. - Step number 6 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .42213D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Iteration 1 RMS(Cart)= 0.09208566 RMS(Int)= 0.00249765 - Iteration 2 RMS(Cart)= 0.00432011 RMS(Int)= 0.00000926 - Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - Update second derivatives using D2CorX and points 2 3 1 5 4 - DE= 1.06D-03 DEPred=-8.11D-01 R=-1.31D-03 - Trust test=-1.31D-03 RLast= 6.00D-01 DXMaxT set to 1.50D-01 - ITU= -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Steepest descent step scaled to max of 0.05000. - Iteration 1 RMS(Cart)= 0.00914836 RMS(Int)= 0.00004222 - Iteration 2 RMS(Cart)= 0.00005848 RMS(Int)= 0.00000528 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 - ITry= 1 IFail=0 DXMaxC= 5.77D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.02375 0.00259 0.00000 -0.00507 -0.00329 4.02046 - 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D100 -1.55243 0.00192 0.00000 -0.00049 0.00161 -1.55081 - D101 0.53746 0.00033 0.00000 0.00019 0.00002 0.53748 - D102 2.62616 0.00083 0.00000 -0.00013 0.00247 2.62863 - D103 1.04892 0.00018 0.00000 -0.00055 -0.00126 1.04766 - D104 3.13881 -0.00140 0.00000 0.00014 -0.00286 3.13596 - D105 -1.05568 -0.00090 0.00000 -0.00018 -0.00041 -1.05608 - D106 0.85488 -0.00030 0.00000 -0.00042 0.00132 0.85620 - D107 2.94442 -0.00044 0.00000 -0.00024 0.00043 2.94486 - D108 -1.23244 0.00053 0.00000 -0.00022 0.00094 -1.23150 - D109 -1.23219 -0.00060 0.00000 -0.00007 0.00045 -1.23174 - D110 0.85735 -0.00075 0.00000 0.00012 -0.00044 0.85692 - D111 2.96367 0.00022 0.00000 0.00013 0.00007 2.96375 - D112 2.94598 0.00030 0.00000 -0.00019 0.00085 2.94683 - D113 -1.24766 0.00016 0.00000 -0.00000 -0.00004 -1.24770 - D114 0.85866 0.00113 0.00000 0.00001 0.00047 0.85913 - D115 -0.70455 0.00741 0.00000 -0.00011 0.00603 -0.69852 - D116 1.40453 0.00010 0.00000 0.00031 0.00013 1.40466 - D117 -2.80014 -0.00450 0.00000 0.00104 -0.00395 -2.80409 - D118 2.90977 0.01464 0.00000 -0.00081 0.01414 2.92392 - D119 -1.26433 0.00733 0.00000 -0.00039 0.00824 -1.25609 - D120 0.81419 0.00272 0.00000 0.00033 0.00416 0.81835 - D121 2.55607 -0.00111 0.00000 0.00014 -0.00171 2.55436 - D122 -1.61785 0.00014 0.00000 -0.00026 0.00060 -1.61726 - D123 0.47025 -0.00043 0.00000 -0.00003 0.00014 0.47040 - D124 -1.12463 0.00033 0.00000 0.00036 -0.00126 -1.12589 - D125 0.98463 0.00158 0.00000 -0.00003 0.00105 0.98568 - D126 3.07274 0.00101 0.00000 0.00020 0.00060 3.07334 - D127 -0.51828 0.00678 0.00000 -0.00078 0.00694 -0.51135 - D128 -2.59556 0.01804 0.00000 -0.00221 0.01183 -2.58373 - D129 1.62676 0.02762 0.00000 -0.00252 0.01475 1.64152 - D130 2.95226 -0.03883 0.00000 0.00341 -0.02005 2.93221 - D131 0.87498 -0.02757 0.00000 0.00198 -0.01515 0.85983 - D132 -1.18588 -0.01798 0.00000 0.00167 -0.01223 -1.19811 - D133 2.45501 -0.00419 0.00000 -0.00038 0.00137 2.45638 - D134 -1.75068 -0.02264 0.00000 0.00088 0.01470 -1.73597 - D135 0.36162 -0.00913 0.00000 -0.00019 0.00196 0.36358 - D136 -1.07238 -0.00043 0.00000 -0.00073 0.00445 -1.06793 - D137 1.00511 -0.01887 0.00000 0.00054 0.01779 1.02290 - D138 3.11741 -0.00537 0.00000 -0.00053 0.00504 3.12245 - D139 0.76733 -0.00926 0.00000 0.00125 -0.00554 0.76179 - D140 2.85151 -0.01034 0.00000 0.00105 -0.00570 2.84581 - D141 -1.33790 -0.01090 0.00000 0.00154 -0.01259 -1.35050 - D142 -1.31240 -0.00136 0.00000 -0.00010 0.00035 -1.31206 - D143 0.77178 -0.00245 0.00000 -0.00029 0.00019 0.77196 - D144 2.86555 -0.00300 0.00000 0.00020 -0.00671 2.85884 - D145 2.86270 0.00123 0.00000 -0.00014 0.00165 2.86435 - D146 -1.33630 0.00014 0.00000 -0.00033 0.00149 -1.33481 - D147 0.75747 -0.00041 0.00000 0.00016 -0.00540 0.75207 - Item Value Threshold Converged? - Maximum Force 0.053567 0.000015 NO - RMS Force 0.004221 0.000010 NO - Maximum Displacement 0.057664 0.000060 NO - RMS Displacement 0.009148 0.000040 NO - Predicted change in Energy=-6.521534D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 19:44:40 2022, MaxMem= 6039797760 cpu: 3.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.330498 42.132421 23.477601 - 2 8 0 37.022275 43.792729 23.236069 - 3 8 0 39.491710 43.707161 24.185281 - 4 6 0 37.619560 45.074739 23.474951 - 5 6 0 38.688372 44.867924 24.522940 - 6 6 0 35.998858 43.830361 22.236530 - 7 6 0 40.745846 43.635981 24.873561 - 8 1 0 38.024759 45.468499 22.586297 - 9 1 0 36.869078 45.791119 23.817151 - 10 1 0 39.312597 45.763640 24.563154 - 11 1 0 38.259033 44.689373 25.511626 - 12 1 0 36.509572 44.056711 21.267722 - 13 1 0 35.590236 42.823579 22.173422 - 14 1 0 35.211795 44.534115 22.504175 - 15 1 0 41.236050 42.715833 24.560437 - 16 1 0 41.359579 44.495518 24.599031 - 17 1 0 40.584363 43.627839 25.952865 - 18 8 0 39.667560 40.624080 24.118869 - 19 8 0 37.553798 41.611407 25.334642 - 20 6 0 39.216283 39.923354 25.282710 - 21 6 0 38.488300 40.908988 26.159135 - 22 6 0 40.582085 39.856346 23.329915 - 23 6 0 36.567202 42.331386 26.084388 - 24 1 0 38.559165 39.103243 24.975672 - 25 1 0 40.069347 39.509424 25.824570 - 26 1 0 37.958260 40.381478 26.954964 - 27 1 0 39.180694 41.628018 26.612438 - 28 1 0 41.496614 39.677051 23.895998 - 29 1 0 40.128556 38.901884 23.050813 - 30 1 0 40.811260 40.436061 22.440646 - 31 1 0 37.049748 43.072134 26.728066 - 32 1 0 35.915207 42.830553 25.372214 - 33 1 0 35.994185 41.634882 26.696605 - 34 8 0 37.150868 40.809619 22.371201 - 35 8 0 39.217094 42.179249 21.544699 - 36 6 0 37.758214 40.326924 21.173285 - 37 6 0 38.498631 41.462477 20.522040 - 38 6 0 36.191153 39.901033 22.927046 - 39 6 0 40.133164 43.071256 20.890222 - 40 1 0 38.442042 39.515142 21.438625 - 41 1 0 36.992643 39.938060 20.497525 - 42 1 0 39.201053 41.052830 19.792287 - 43 1 0 37.837888 42.155743 19.994830 - 44 1 0 35.351707 39.783744 22.239726 - 45 1 0 36.653329 38.928430 23.112785 - 46 1 0 35.844951 40.331280 23.865226 - 47 1 0 40.836621 42.490313 20.291128 - 48 1 0 39.567688 43.754282 20.235518 - 49 1 0 40.665107 43.629691 21.654202 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.127535 0.000000 - 3 O 2.080633 2.646967 0.000000 - 4 C 3.026992 1.434352 2.424826 0.000000 - 5 C 2.950218 2.363887 1.451459 1.511097 0.000000 - 6 C 3.140032 1.431041 4.001603 2.389318 3.679361 - 7 C 3.169117 4.070740 1.432359 3.714807 2.423595 - 8 H 3.466600 2.058005 2.794818 1.053062 2.133462 - 9 H 3.954379 2.086789 3.369954 1.092485 2.158763 - 10 H 3.915188 3.300185 2.098564 2.127239 1.092512 - 11 H 3.268084 2.740748 2.059957 2.169212 1.092571 - 12 H 3.449960 2.051083 4.186583 2.672137 4.000210 - 13 H 3.112493 2.029582 4.477699 3.298462 4.392952 - 14 H 4.054874 2.088818 4.672006 2.651794 4.034034 - 15 H 3.155176 4.546378 2.041127 4.452159 3.335201 - 16 H 4.002145 4.600411 2.069210 3.948012 2.698115 - 17 H 3.666486 4.482927 2.079552 4.125970 2.679044 - 18 O 2.115195 4.221043 3.088806 4.941387 4.374047 - 19 O 2.079260 3.073221 3.077129 3.931596 3.542742 - 20 C 2.987141 4.896373 3.949355 5.688083 5.030378 - 21 C 2.951663 4.359989 3.568292 5.031206 4.288395 - 22 C 3.204992 5.308122 4.092597 6.002435 5.488659 - 23 C 3.153434 3.233502 3.748615 3.929709 3.656707 - 24 H 3.387097 5.232545 4.763447 6.228466 5.783875 - 25 H 3.925809 5.859325 4.543340 6.518812 5.684615 - 26 H 3.911064 5.132532 4.591599 5.852513 5.155192 - 27 H 3.287014 4.554625 3.211022 4.915369 3.886563 - 28 H 4.028422 6.115065 4.510556 6.659119 5.935018 - 29 H 3.721764 5.796867 4.978281 6.676758 6.311491 - 30 H 3.179165 5.124093 3.935106 5.724865 5.337041 - 31 H 3.617859 3.565677 3.582205 3.862366 3.282153 - 32 H 3.148108 2.591235 3.868931 3.397176 3.544375 - 33 H 4.008478 4.205779 4.778470 4.985330 4.736668 - 34 O 2.089367 3.108613 4.143209 4.430484 4.843938 - 35 O 2.127052 3.206443 3.063103 3.829079 4.047028 - 36 C 2.982817 4.099816 4.848003 5.278129 5.718921 - 37 C 3.035199 3.869839 4.409552 4.747725 5.257402 - 38 C 3.139905 3.991436 5.192634 5.395163 5.783856 - 39 C 3.290219 3.962468 3.416614 4.124679 4.302567 - 40 H 3.319640 4.852246 5.120444 5.977644 6.182714 - 41 H 3.935216 4.728527 5.835323 5.970223 6.586578 - 42 H 3.937629 4.910576 5.140851 5.677930 6.098923 - 43 H 3.517513 3.721636 4.764651 4.547466 5.346310 - 44 H 3.990214 4.455946 6.026442 5.887577 6.495789 - 45 H 3.634769 4.879828 5.660647 6.232326 6.434867 - 46 H 3.093914 3.709927 4.979745 5.079563 5.394327 - 47 H 4.069686 4.991813 4.295804 5.212050 5.308130 - 48 H 3.830427 3.934960 3.950775 4.004090 4.516125 - 49 H 3.319186 3.974809 2.790917 3.831272 3.697345 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.433747 0.000000 - 8 H 2.628709 3.999251 0.000000 - 9 H 2.664624 4.559599 1.718919 0.000000 - 10 H 4.486827 2.584083 2.377730 2.555007 0.000000 - 11 H 4.070940 2.775067 3.036359 2.452970 1.778664 - 12 H 1.118326 5.578987 2.455112 3.104352 4.650852 - 13 H 1.088376 5.876313 3.618421 3.625406 5.311379 - 14 H 1.089208 6.086571 2.965229 2.459787 4.750547 - 15 H 5.837028 1.088587 4.667632 5.392615 3.603999 - 16 H 5.895861 1.091255 4.014825 4.738620 2.408227 - 17 H 5.905846 1.091348 4.612308 4.800457 2.847864 - 18 O 5.223295 3.286915 5.340034 5.883946 5.170925 - 19 O 4.115810 3.807974 4.759450 4.499068 4.574889 - 20 C 5.907261 4.036157 6.280048 6.487518 5.885233 - 21 C 5.488039 3.766392 5.811126 5.651723 5.176318 - 22 C 6.163948 4.085989 6.212016 7.017503 6.166733 - 23 C 4.168448 4.541931 4.919614 4.147439 4.650991 - 24 H 6.033550 5.033659 6.819912 6.994730 6.715558 - 25 H 6.936383 4.288420 7.083596 7.330153 6.424878 - 26 H 6.164225 4.763892 6.705778 6.347945 6.043397 - 27 H 5.841487 3.083069 5.682895 5.521649 4.617395 - 28 H 7.087252 4.146373 6.878224 7.668254 6.500891 - 29 H 6.481307 5.110297 6.911018 7.659832 7.073659 - 30 H 5.892550 4.020304 5.754236 6.790597 5.927405 - 31 H 4.674738 4.173518 4.883387 3.987348 4.129351 - 32 H 3.292284 4.922646 4.378391 3.477505 4.560684 - 33 H 4.971159 5.468653 5.976160 5.131374 5.710527 - 34 O 3.235760 5.212868 4.745010 5.194758 5.832671 - 35 O 3.682640 3.942140 3.650445 4.870607 4.687008 - 36 C 4.062006 5.793776 5.338861 6.134983 6.592814 - 37 C 3.846454 5.358155 4.531437 5.678938 5.957612 - 38 C 3.994172 6.203547 5.871533 5.995413 6.840353 - 39 C 4.413759 4.069556 3.615081 5.159343 4.627385 - 40 H 5.022640 5.838460 6.077313 6.893438 7.040190 - 41 H 4.377413 6.849148 6.001165 6.730043 7.473212 - 42 H 4.893164 5.905793 5.356145 6.639956 6.705620 - 43 H 3.348372 5.869356 4.210104 5.363272 6.005103 - 44 H 4.098038 7.132569 6.291403 6.393687 7.539636 - 45 H 5.022457 6.481517 6.703022 6.902113 7.476320 - 46 H 3.862629 5.996379 5.725229 5.555266 6.482454 - 47 H 5.383703 4.724351 4.695099 6.250564 5.593525 - 48 H 4.092234 4.786804 3.293225 4.925372 4.778182 - 49 H 4.706724 3.220377 3.349843 4.874418 3.852923 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.633746 0.000000 - 13 H 4.663397 1.784961 0.000000 - 14 H 4.284218 1.854982 1.782849 0.000000 - 15 H 3.696249 5.914349 6.130633 6.620122 0.000000 - 16 H 3.237869 5.900232 6.477984 6.495011 1.784384 - 17 H 2.593975 6.224019 6.314453 6.448200 1.787543 - 18 O 4.522204 5.466706 5.024652 6.144058 2.651523 - 19 O 3.162682 4.858987 3.913853 4.694544 3.921496 - 20 C 4.866587 6.366400 5.588130 6.709344 3.521232 - 21 C 3.842284 6.144058 5.286808 6.102111 3.656591 - 22 C 5.789178 6.203311 5.921191 7.169615 3.180962 - 23 C 2.958117 5.116673 4.061080 4.416681 4.926294 - 24 H 5.619802 6.518173 5.523409 6.841605 4.515411 - 25 H 5.496093 7.356269 6.661602 7.737465 3.638720 - 26 H 4.553202 6.924649 5.868095 6.678098 4.682615 - 27 H 3.381293 6.449762 5.833148 6.409008 3.101378 - 28 H 6.181873 7.138616 6.910369 8.063944 3.121468 - 29 H 6.560926 6.545892 6.061836 7.496358 4.248731 - 30 H 5.833990 5.743638 5.747238 6.939171 3.141865 - 31 H 2.357448 5.574633 4.789231 4.832878 4.727652 - 32 H 2.994691 4.324765 3.215265 3.409188 5.383635 - 33 H 3.982917 5.966880 4.694184 5.156952 5.762709 - 34 O 5.113002 3.488916 2.555528 4.201138 5.011499 - 35 O 4.791149 3.306395 3.736917 4.744302 3.668621 - 36 C 6.172762 3.934378 3.454517 5.094701 5.410640 - 37 C 5.946952 3.352976 3.610875 4.916006 5.037163 - 38 C 5.821030 4.486024 3.077390 4.754305 6.003504 - 39 C 5.242904 3.774128 4.727170 5.381884 3.848787 - 40 H 6.587526 4.938572 4.429275 6.063001 5.272249 - 41 H 7.022815 4.217801 3.619613 5.321822 6.498444 - 42 H 6.842710 4.294680 4.673688 5.948770 5.444450 - 43 H 6.085366 2.645441 3.200657 4.341640 5.718913 - 44 H 6.574425 4.532515 3.049900 4.759783 6.971968 - 45 H 6.443694 5.451989 4.145450 5.819977 6.118942 - 46 H 5.247037 4.589944 3.023018 4.462865 5.935770 - 47 H 6.223618 4.704326 5.583784 6.380703 4.293880 - 48 H 5.515822 3.241755 4.521261 4.972801 4.750446 - 49 H 4.668172 4.195257 5.164660 5.592767 3.099566 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785130 0.000000 - 18 O 4.252236 3.636845 0.000000 - 19 O 4.831479 3.692225 2.630762 0.000000 - 20 C 5.095666 4.005491 1.431501 2.369826 0.000000 - 21 C 4.851944 3.439213 2.373713 1.430551 1.506504 - 22 C 4.872071 4.593913 1.431160 4.033571 2.383970 - 23 C 5.464123 4.223231 4.048504 1.433130 3.668642 - 24 H 6.087759 5.052554 2.067752 2.725896 1.094833 - 25 H 5.294126 4.152475 2.076851 3.314567 1.092094 - 26 H 5.834785 4.294122 3.320241 2.074068 2.142180 - 27 H 4.126004 2.530734 2.731816 2.068775 2.162249 - 28 H 4.871412 4.546607 2.071708 4.621388 2.680213 - 29 H 5.933055 5.564559 2.078273 4.380270 2.618589 - 30 H 4.630169 4.751275 2.039566 4.513060 3.299113 - 31 H 5.013328 3.661045 4.433263 2.080726 4.086287 - 32 H 5.745530 4.772195 4.529851 2.042721 4.399650 - 33 H 6.431991 5.059127 4.600014 2.070721 3.912843 - 34 O 6.021821 5.706099 3.069610 3.096320 3.678082 - 35 O 4.391388 4.837330 3.041023 4.177638 4.365981 - 36 C 6.487121 6.459686 3.522835 4.359882 4.379065 - 37 C 5.831485 6.207490 3.873820 4.906733 5.054494 - 38 C 7.114595 6.507301 3.745483 3.252491 3.834197 - 39 C 4.157870 5.113093 4.077943 5.342018 5.481232 - 40 H 6.580603 6.471644 3.148864 4.512455 3.942471 - 41 H 7.527476 7.501710 4.554111 5.149046 5.276626 - 42 H 6.294134 6.818866 4.372730 5.808886 5.605416 - 43 H 6.251042 6.723717 4.764597 5.374997 5.902983 - 44 H 7.991349 7.479649 4.781624 4.215217 4.920791 - 45 H 7.439770 6.753038 3.601808 3.598035 3.502454 - 46 H 6.949134 6.139020 3.842188 2.591923 3.679884 - 47 H 4.780414 5.780386 4.416008 6.081648 5.842146 - 48 H 4.774993 5.808414 4.988843 5.886318 6.346152 - 49 H 3.147057 4.299421 4.012901 5.224878 5.385359 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.673755 0.000000 - 23 C 2.391531 5.461889 0.000000 - 24 H 2.160167 2.714385 3.951972 0.000000 - 25 H 2.137855 2.570323 4.505108 1.779399 0.000000 - 26 H 1.092041 4.505686 2.548546 2.431578 2.548521 - 27 H 1.096311 3.984681 2.757518 3.072424 2.428761 - 28 H 3.960986 1.090395 6.011127 3.181754 2.405115 - 29 H 4.047292 1.092970 5.800630 2.491709 2.840131 - 30 H 4.409871 1.085997 5.906026 3.643445 3.586089 - 31 H 2.659383 5.862263 1.093562 4.593617 4.756804 - 32 H 3.306428 5.898868 1.086948 4.587004 5.337734 - 33 H 2.652622 5.962099 1.090080 3.993737 4.678137 - 34 O 4.018338 3.687968 4.055145 3.417351 4.704656 - 35 O 4.841252 3.232039 5.258693 4.654703 5.115819 - 36 C 5.072526 3.584235 5.436480 4.073950 5.257766 - 37 C 5.664212 3.847674 5.951903 5.040287 5.865015 - 38 C 4.091364 4.409601 4.002105 3.231226 4.856892 - 39 C 5.928105 4.060699 6.343726 5.908765 6.085928 - 40 H 4.922211 2.876313 5.747119 3.562876 4.678106 - 41 H 5.935782 4.573095 6.092787 4.817127 6.166624 - 42 H 6.408234 3.981662 6.939915 5.574979 6.286850 - 43 H 6.322664 4.892916 6.223200 5.886152 6.779991 - 44 H 5.144526 5.343279 4.769626 4.270395 5.931483 - 45 H 4.070623 4.042684 4.518623 2.670790 4.400059 - 46 H 3.547260 4.790883 3.073556 3.179328 4.728637 - 47 H 6.515267 4.029491 7.198268 6.213212 6.331935 - 48 H 6.659581 5.079193 6.725834 6.717020 7.036192 - 49 H 5.695185 4.129533 6.172922 5.996323 5.892665 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779193 0.000000 - 28 H 4.730057 4.068022 0.000000 - 29 H 4.705505 4.584258 1.785163 0.000000 - 30 H 5.340567 4.635014 1.778722 1.786641 0.000000 - 31 H 2.848948 2.576776 6.270711 6.355488 6.283297 - 32 H 3.560496 3.694273 6.578442 6.210930 6.188621 - 33 H 2.344219 3.187627 6.477131 6.152569 6.538698 - 34 O 4.673978 4.772637 4.742702 3.601104 3.680060 - 35 O 5.838460 5.097760 4.121385 3.720251 2.526419 - 36 C 5.785397 5.770675 4.670239 3.342809 3.307447 - 37 C 6.545462 6.130707 4.853786 3.950694 3.175348 - 38 C 4.424661 5.049945 5.397866 4.064081 4.676348 - 39 C 6.981849 5.977784 4.734376 4.695938 3.131754 - 40 H 5.604872 5.637215 3.923685 2.412377 2.732276 - 41 H 6.544277 6.710863 5.648318 4.174552 4.313416 - 42 H 7.300630 6.844393 4.899266 4.013081 3.160218 - 43 H 7.183730 6.773061 5.894853 5.017348 4.216665 - 44 H 5.420782 6.097794 6.365100 4.924817 5.502055 - 45 H 4.310051 5.091455 4.962989 3.475880 4.473602 - 46 H 3.743672 4.511749 5.689487 4.588650 5.167653 - 47 H 7.559026 6.591253 4.620078 4.581926 2.973386 - 48 H 7.688760 6.733193 5.808932 5.637928 4.173687 - 49 H 6.780559 5.549260 4.619569 4.958888 3.292283 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784342 0.000000 - 33 H 1.783506 1.786023 0.000000 - 34 O 4.910343 3.823233 4.552812 0.000000 - 35 O 5.688754 5.096717 6.101279 2.613098 0.000000 - 36 C 6.236481 5.224543 5.943873 1.427189 2.386920 - 37 C 6.573052 5.663030 6.665375 2.379514 1.440758 - 38 C 5.024024 3.825844 4.153867 1.433717 4.032055 - 39 C 6.602111 6.159331 7.273816 4.025219 1.436385 - 40 H 6.524481 5.731490 6.175084 2.052438 2.776585 - 41 H 6.974619 5.769747 6.504208 2.072513 3.326812 - 42 H 7.537289 6.715108 7.634946 3.303515 2.083273 - 43 H 6.840862 5.750507 6.970246 2.816236 2.074814 - 44 H 5.817391 4.406025 4.868599 2.075255 4.600296 - 45 H 5.513409 4.569071 4.539066 2.082393 4.427144 - 46 H 4.142422 2.919300 3.120634 2.041161 4.491234 - 47 H 7.490867 7.081915 8.075338 4.553704 2.071490 - 48 H 6.997037 6.370208 7.681629 4.367288 2.077884 - 49 H 6.255060 6.084717 7.156996 4.562540 2.052441 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.503934 0.000000 - 38 C 2.390135 3.680573 0.000000 - 39 C 3.640311 2.322805 5.453294 0.000000 - 40 H 1.094082 2.153008 2.725952 3.975749 0.000000 - 41 H 1.092687 2.142999 2.558580 4.453537 1.779125 - 42 H 2.125060 1.092587 4.495871 2.479583 2.377186 - 43 H 2.177081 1.093228 4.048870 2.628342 3.069579 - 44 H 2.687679 3.958752 1.091253 5.957451 3.203761 - 45 H 2.634049 4.066754 1.092731 5.849106 2.519233 - 46 H 3.302597 4.415713 1.088647 5.894649 3.646829 - 47 H 3.864588 2.564364 5.935723 1.091449 3.987781 - 48 H 3.987529 2.545064 5.787300 1.102237 4.548061 - 49 H 4.426011 3.266837 5.961484 1.085578 4.681666 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.572382 0.000000 - 43 H 2.425955 1.765123 0.000000 - 44 H 2.398281 4.734766 4.104514 0.000000 - 45 H 2.823839 4.693578 4.641160 1.785501 0.000000 - 46 H 3.579557 5.326621 4.720215 1.784751 1.785394 - 47 H 4.618740 2.233893 3.031852 6.419255 6.176462 - 48 H 4.611188 2.762013 2.367586 6.128337 6.329376 - 49 H 5.334138 3.500056 3.594329 6.585314 6.350092 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.507870 0.000000 - 48 H 6.224990 1.791899 0.000000 - 49 H 6.245161 1.784817 1.797920 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3686727 0.3582335 0.3127496 - Leave Link 202 at Wed May 18 19:44:40 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2034.1008502640 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2939 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.35D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 220 - GePol: Fraction of low-weight points (<1% of avg) = 7.49% - GePol: Cavity surface area = 371.547 Ang**2 - GePol: Cavity volume = 438.758 Ang**3 - Leave Link 301 at Wed May 18 19:44:40 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50912 LenP2D= 108031. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.28D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 19:44:42 2022, MaxMem= 6039797760 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 19:44:42 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.006365 -0.006380 0.017642 - Rot= 1.000000 0.000085 -0.000036 0.000017 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87579412583 - Leave Link 401 at Wed May 18 19:44:46 2022, MaxMem= 6039797760 cpu: 114.3 elap: 4.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25913163. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1014. - Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2152 780. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1014. - Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2537 1335. - E= -1126.63536843792 - DIIS: error= 3.59D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63536843792 IErMin= 1 ErrMin= 3.59D-04 - ErrMax= 3.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 3.38D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.701 Goal= None Shift= 0.000 - RMSDP=2.75D-05 MaxDP=2.12D-03 OVMax= 2.42D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.75D-05 CP: 1.00D+00 - E= -1126.63570668205 Delta-E= -0.000338244133 Rises=F Damp=F - DIIS: error= 7.44D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63570668205 IErMin= 2 ErrMin= 7.44D-05 - ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 3.38D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-01 0.102D+01 - Coeff: -0.211D-01 0.102D+01 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=6.68D-06 MaxDP=6.83D-04 DE=-3.38D-04 OVMax= 8.15D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.90D-06 CP: 1.00D+00 1.11D+00 - E= -1126.63572761040 Delta-E= -0.000020928348 Rises=F Damp=F - DIIS: error= 4.80D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63572761040 IErMin= 3 ErrMin= 4.80D-05 - ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-06 BMatP= 1.70D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.501D-01 0.388D+00 0.662D+00 - Coeff: -0.501D-01 0.388D+00 0.662D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=2.61D-06 MaxDP=2.60D-04 DE=-2.09D-05 OVMax= 3.54D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.39D-06 CP: 1.00D+00 1.15D+00 9.44D-01 - E= -1126.63573374731 Delta-E= -0.000006136909 Rises=F Damp=F - DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63573374731 IErMin= 4 ErrMin= 1.70D-05 - ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-07 BMatP= 7.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-01-0.156D-01 0.193D+00 0.835D+00 - Coeff: -0.118D-01-0.156D-01 0.193D+00 0.835D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.17D-06 MaxDP=1.10D-04 DE=-6.14D-06 OVMax= 1.54D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.98D-07 CP: 1.00D+00 1.16D+00 1.07D+00 1.11D+00 - E= -1126.63573440660 Delta-E= -0.000000659291 Rises=F Damp=F - DIIS: error= 6.55D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63573440660 IErMin= 5 ErrMin= 6.55D-06 - ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.870D-03-0.548D-01 0.266D-02 0.346D+00 0.706D+00 - Coeff: 0.870D-03-0.548D-01 0.266D-02 0.346D+00 0.706D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=4.95D-07 MaxDP=4.57D-05 DE=-6.59D-07 OVMax= 4.46D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.13D-07 CP: 1.00D+00 1.17D+00 1.11D+00 1.22D+00 1.04D+00 - E= -1126.63573451909 Delta-E= -0.000000112487 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63573451909 IErMin= 6 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 1.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.143D-02-0.941D-02-0.160D-01-0.169D-01 0.112D+00 0.929D+00 - Coeff: 0.143D-02-0.941D-02-0.160D-01-0.169D-01 0.112D+00 0.929D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=2.17D-07 MaxDP=2.40D-05 DE=-1.12D-07 OVMax= 1.69D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.03D-07 CP: 1.00D+00 1.17D+00 1.13D+00 1.25D+00 1.18D+00 - CP: 1.30D+00 - E= -1126.63573452523 Delta-E= -0.000000006143 Rises=F Damp=F - DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63573452523 IErMin= 7 ErrMin= 2.82D-07 - ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 3.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.693D-04 0.217D-02-0.116D-02-0.197D-01-0.330D-01 0.623D-01 - Coeff-Com: 0.989D+00 - Coeff: 0.693D-04 0.217D-02-0.116D-02-0.197D-01-0.330D-01 0.623D-01 - Coeff: 0.989D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=7.03D-08 MaxDP=8.69D-06 DE=-6.14D-09 OVMax= 4.80D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.90D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.26D+00 1.22D+00 - CP: 1.45D+00 1.27D+00 - E= -1126.63573452547 Delta-E= -0.000000000240 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63573452547 IErMin= 8 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 1.60D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.651D-04 0.151D-02 0.600D-03-0.671D-02-0.210D-01-0.384D-01 - Coeff-Com: 0.417D+00 0.647D+00 - Coeff: -0.651D-04 0.151D-02 0.600D-03-0.671D-02-0.210D-01-0.384D-01 - Coeff: 0.417D+00 0.647D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.42D-08 MaxDP=1.67D-06 DE=-2.40D-10 OVMax= 1.02D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.35D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.26D+00 1.22D+00 - CP: 1.48D+00 1.34D+00 9.88D-01 - E= -1126.63573452555 Delta-E= -0.000000000080 Rises=F Damp=F - DIIS: error= 5.63D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63573452555 IErMin= 9 ErrMin= 5.63D-08 - ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 4.89D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.332D-04 0.174D-03 0.376D-03 0.880D-03-0.177D-02-0.234D-01 - Coeff-Com: -0.117D-01 0.211D+00 0.824D+00 - Coeff: -0.332D-04 0.174D-03 0.376D-03 0.880D-03-0.177D-02-0.234D-01 - Coeff: -0.117D-01 0.211D+00 0.824D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=5.87D-09 MaxDP=6.62D-07 DE=-7.98D-11 OVMax= 4.23D-07 - - Error on total polarization charges = 0.03732 - SCF Done: E(RwB97X) = -1126.63573453 A.U. after 9 cycles - NFock= 9 Conv=0.59D-08 -V/T= 2.0043 - KE= 1.121794592497D+03 PE=-6.669910926423D+03 EE= 2.387379749136D+03 - Leave Link 502 at Wed May 18 19:50:57 2022, MaxMem= 6039797760 cpu: 10337.3 elap: 371.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50912 LenP2D= 108031. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 219 - Leave Link 701 at Wed May 18 19:51:02 2022, MaxMem= 6039797760 cpu: 135.6 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 19:51:02 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 19:54:16 2022, MaxMem= 6039797760 cpu: 5422.0 elap: 193.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45019821D+02 1.59109276D+02 8.86742559D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.002766376 0.001953146 -0.004520557 - 2 8 0.000013282 0.002753021 0.003499487 - 3 8 -0.008295326 0.008232023 -0.004612460 - 4 6 -0.007002275 -0.016146984 0.023879292 - 5 6 0.005653805 -0.001481501 0.003720928 - 6 6 0.014848064 -0.007098714 -0.015266191 - 7 6 -0.001098477 0.002685330 -0.001044946 - 8 1 0.013103425 0.005728335 -0.027566663 - 9 1 -0.000573960 -0.002165861 0.004556610 - 10 1 0.002006501 -0.001972959 0.000739455 - 11 1 -0.000829767 0.001814751 -0.000079807 - 12 1 -0.013978086 0.002969091 0.010508243 - 13 1 -0.001974249 0.000928617 0.000501840 - 14 1 0.002413862 0.002797883 -0.002085843 - 15 1 -0.000877499 0.000464818 0.000097589 - 16 1 -0.000021064 -0.000403027 0.000298733 - 17 1 0.000220926 -0.000306134 0.000651833 - 18 8 -0.000576971 0.000124746 0.001290487 - 19 8 -0.002112557 0.000160477 0.000467453 - 20 6 0.000163276 0.000195723 0.000433978 - 21 6 0.001136535 0.000214470 0.000280617 - 22 6 0.000326285 0.000160227 0.000691260 - 23 6 0.000919135 0.000145854 0.000691471 - 24 1 0.000085061 0.000326676 -0.000230327 - 25 1 0.000142804 -0.000034649 -0.000056852 - 26 1 -0.000032240 -0.000385568 -0.000289550 - 27 1 -0.000939064 -0.000330239 -0.000225080 - 28 1 0.000018619 -0.000233118 0.000589772 - 29 1 0.000243677 0.000106735 0.000206073 - 30 1 -0.000127375 0.000067046 -0.000392524 - 31 1 -0.000425635 -0.000784348 0.000143336 - 32 1 -0.000193938 -0.000116321 0.000602420 - 33 1 -0.000171426 -0.000343651 -0.000205936 - 34 8 -0.002989455 0.001494628 0.002099525 - 35 8 -0.001489015 -0.002125252 -0.014296886 - 36 6 -0.000894516 -0.003072561 0.001126172 - 37 6 -0.000977347 -0.001401769 0.004180682 - 38 6 -0.000223230 0.000659690 0.000405654 - 39 6 -0.002733383 0.005617890 0.002537484 - 40 1 -0.000247557 -0.000753211 -0.001146501 - 41 1 0.000418850 0.000453109 0.000178851 - 42 1 0.001007283 0.000215546 0.000800591 - 43 1 -0.001924875 0.000151545 0.002543236 - 44 1 0.000672374 0.000292872 -0.000293236 - 45 1 0.000129132 0.000285048 -0.000151497 - 46 1 0.000338368 -0.000566307 -0.001092794 - 47 1 0.000163313 0.000432560 0.000606867 - 48 1 0.003985250 -0.002757255 0.004219016 - 49 1 -0.000066919 0.001047573 0.001008694 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.027566663 RMS 0.004789726 - Leave Link 716 at Wed May 18 19:54:17 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.030427649 RMS 0.002872415 - Search for a local minimum. - Step number 7 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .28724D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 7 4 - ITU= 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Steepest descent step scaled to max of 0.05000. - Iteration 1 RMS(Cart)= 0.01272435 RMS(Int)= 0.00007802 - Iteration 2 RMS(Cart)= 0.00011415 RMS(Int)= 0.00001070 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001070 - ITry= 1 IFail=0 DXMaxC= 7.38D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.02046 -0.00474 0.00000 -0.00778 -0.00778 4.01268 - R2 3.93183 0.00092 0.00000 0.00150 0.00151 3.93334 - R3 3.99714 0.00099 0.00000 0.00163 0.00163 3.99877 - R4 3.92923 0.00320 0.00000 0.00525 0.00525 3.93448 - R5 3.94833 -0.00021 0.00000 -0.00035 -0.00035 3.94798 - R6 4.01955 -0.00229 0.00000 -0.00377 -0.00377 4.01577 - R7 2.71053 -0.00363 0.00000 -0.00596 -0.00597 2.70457 - R8 2.70428 0.00354 0.00000 0.00582 0.00582 2.71010 - R9 2.74286 -0.01151 0.00000 -0.01891 -0.01892 2.72395 - R10 2.70677 -0.00174 0.00000 -0.00287 -0.00287 2.70390 - R11 2.85556 -0.00241 0.00000 -0.00396 -0.00396 2.85159 - R12 1.99000 0.03043 0.00000 0.05000 0.05000 2.04000 - R13 2.06450 0.00042 0.00000 0.00069 0.00069 2.06519 - R14 2.06455 -0.00046 0.00000 -0.00076 -0.00076 2.06379 - R15 2.06466 -0.00002 0.00000 -0.00004 -0.00004 2.06462 - R16 2.11333 -0.01489 0.00000 -0.02448 -0.02448 2.08885 - R17 2.05673 -0.00011 0.00000 -0.00019 -0.00019 2.05655 - R18 2.05830 -0.00046 0.00000 -0.00075 -0.00075 2.05756 - R19 2.05713 -0.00085 0.00000 -0.00140 -0.00140 2.05573 - R20 2.06217 -0.00040 0.00000 -0.00066 -0.00066 2.06152 - R21 2.06235 0.00063 0.00000 0.00103 0.00103 2.06338 - R22 2.70514 -0.00080 0.00000 -0.00131 -0.00131 2.70383 - R23 2.70450 -0.00036 0.00000 -0.00059 -0.00059 2.70391 - R24 2.70335 0.00015 0.00000 0.00025 0.00025 2.70360 - R25 2.70822 -0.00003 0.00000 -0.00005 -0.00005 2.70818 - R26 2.84688 -0.00132 0.00000 -0.00218 -0.00218 2.84470 - R27 2.06893 -0.00025 0.00000 -0.00041 -0.00041 2.06852 - R28 2.06376 0.00011 0.00000 0.00018 0.00018 2.06394 - R29 2.06366 -0.00001 0.00000 -0.00002 -0.00002 2.06364 - R30 2.07173 -0.00090 0.00000 -0.00148 -0.00148 2.07025 - R31 2.06055 0.00038 0.00000 0.00063 0.00063 2.06117 - R32 2.06541 -0.00028 0.00000 -0.00047 -0.00047 2.06495 - R33 2.05224 0.00035 0.00000 0.00057 0.00057 2.05281 - R34 2.06653 -0.00066 0.00000 -0.00109 -0.00109 2.06545 - R35 2.05403 -0.00033 0.00000 -0.00055 -0.00055 2.05349 - R36 2.05995 0.00021 0.00000 0.00035 0.00035 2.06030 - R37 2.69700 0.00040 0.00000 0.00065 0.00066 2.69766 - R38 2.70933 -0.00150 0.00000 -0.00247 -0.00247 2.70686 - R39 2.72264 -0.00210 0.00000 -0.00346 -0.00346 2.71918 - R40 2.71437 -0.00022 0.00000 -0.00036 -0.00036 2.71401 - R41 2.84202 0.00132 0.00000 0.00216 0.00216 2.84419 - R42 2.06752 0.00015 0.00000 0.00024 0.00024 2.06776 - R43 2.06488 -0.00058 0.00000 -0.00096 -0.00096 2.06392 - R44 2.06469 0.00004 0.00000 0.00007 0.00007 2.06476 - R45 2.06590 0.00003 0.00000 0.00004 0.00004 2.06595 - R46 2.06217 -0.00038 0.00000 -0.00062 -0.00062 2.06155 - R47 2.06496 -0.00019 0.00000 -0.00031 -0.00031 2.06465 - R48 2.05724 -0.00130 0.00000 -0.00214 -0.00214 2.05511 - R49 2.06254 -0.00048 0.00000 -0.00079 -0.00079 2.06175 - R50 2.08293 -0.00625 0.00000 -0.01026 -0.01026 2.07266 - R51 2.05144 0.00123 0.00000 0.00202 0.00202 2.05347 - A1 1.36040 -0.00151 0.00000 -0.00248 -0.00247 1.35792 - A2 1.63809 0.00175 0.00000 0.00288 0.00288 1.64098 - A3 1.65770 0.00057 0.00000 0.00094 0.00095 1.65864 - A4 1.70718 -0.00285 0.00000 -0.00468 -0.00469 1.70249 - A5 1.65470 -0.00028 0.00000 -0.00046 -0.00046 1.65423 - A6 1.66529 0.00185 0.00000 0.00304 0.00305 1.66834 - A7 1.63062 -0.00167 0.00000 -0.00275 -0.00275 1.62787 - A8 1.35581 -0.00058 0.00000 -0.00096 -0.00096 1.35486 - A9 1.63680 0.00107 0.00000 0.00177 0.00176 1.63856 - A10 1.59852 0.00197 0.00000 0.00324 0.00324 1.60176 - A11 1.67438 -0.00139 0.00000 -0.00229 -0.00229 1.67210 - A12 1.33673 0.00114 0.00000 0.00188 0.00187 1.33860 - A13 2.00705 -0.00421 0.00000 -0.00692 -0.00692 2.00013 - A14 2.14072 0.00320 0.00000 0.00527 0.00526 2.14598 - A15 1.97210 0.00065 0.00000 0.00107 0.00108 1.97318 - A16 1.95574 0.00480 0.00000 0.00788 0.00789 1.96363 - A17 2.23254 0.00036 0.00000 0.00059 0.00059 2.23313 - A18 1.99606 -0.00510 0.00000 -0.00839 -0.00839 1.98767 - A19 1.86263 0.00722 0.00000 0.01186 0.01187 1.87450 - A20 1.93253 -0.00491 0.00000 -0.00806 -0.00807 1.92445 - A21 1.93072 -0.00172 0.00000 -0.00282 -0.00280 1.92792 - A22 1.94364 -0.00033 0.00000 -0.00055 -0.00052 1.94313 - A23 1.93735 -0.00468 0.00000 -0.00770 -0.00770 1.92965 - A24 1.85820 0.00412 0.00000 0.00676 0.00675 1.86495 - A25 1.91728 -0.00672 0.00000 -0.01104 -0.01103 1.90624 - A26 1.92623 -0.00057 0.00000 -0.00093 -0.00091 1.92532 - A27 1.87268 0.00411 0.00000 0.00676 0.00675 1.87942 - A28 1.89384 0.00432 0.00000 0.00710 0.00708 1.90092 - A29 1.95197 0.00013 0.00000 0.00021 0.00022 1.95218 - A30 1.90202 -0.00132 0.00000 -0.00217 -0.00217 1.89985 - A31 1.85856 0.01099 0.00000 0.01805 0.01803 1.87660 - A32 1.85946 0.00217 0.00000 0.00356 0.00352 1.86299 - A33 1.94135 -0.00397 0.00000 -0.00652 -0.00651 1.93484 - A34 1.88436 -0.00048 0.00000 -0.00078 -0.00087 1.88349 - A35 1.99555 -0.00765 0.00000 -0.01257 -0.01255 1.98300 - A36 1.91838 -0.00011 0.00000 -0.00018 -0.00018 1.91820 - A37 1.87346 -0.00100 0.00000 -0.00164 -0.00164 1.87182 - A38 1.90965 0.00055 0.00000 0.00091 0.00091 1.91056 - A39 1.92414 0.00049 0.00000 0.00081 0.00081 1.92494 - A40 1.91788 0.00022 0.00000 0.00036 0.00036 1.91825 - A41 1.92281 -0.00007 0.00000 -0.00011 -0.00011 1.92270 - A42 1.91547 -0.00020 0.00000 -0.00033 -0.00033 1.91514 - A43 1.97825 0.00049 0.00000 0.00081 0.00081 1.97906 - A44 2.23870 0.00140 0.00000 0.00230 0.00230 2.24100 - A45 1.96823 -0.00180 0.00000 -0.00295 -0.00295 1.96528 - A46 1.97552 -0.00050 0.00000 -0.00083 -0.00083 1.97469 - A47 2.21244 0.00337 0.00000 0.00554 0.00554 2.21798 - A48 1.97672 -0.00268 0.00000 -0.00440 -0.00439 1.97232 - A49 1.88080 0.00060 0.00000 0.00099 0.00099 1.88179 - A50 1.90486 -0.00054 0.00000 -0.00089 -0.00089 1.90396 - A51 1.92056 -0.00006 0.00000 -0.00011 -0.00011 1.92046 - A52 1.94250 -0.00013 0.00000 -0.00021 -0.00021 1.94228 - A53 1.91430 -0.00002 0.00000 -0.00003 -0.00003 1.91427 - A54 1.90081 0.00015 0.00000 0.00025 0.00025 1.90106 - A55 1.87718 0.00065 0.00000 0.00107 0.00107 1.87826 - A56 1.91786 0.00005 0.00000 0.00008 0.00008 1.91794 - A57 1.90587 -0.00059 0.00000 -0.00097 -0.00097 1.90490 - A58 1.92034 -0.00050 0.00000 -0.00083 -0.00083 1.91951 - A59 1.94385 0.00023 0.00000 0.00038 0.00038 1.94423 - A60 1.89867 0.00016 0.00000 0.00026 0.00026 1.89893 - A61 1.91554 -0.00057 0.00000 -0.00094 -0.00094 1.91460 - A62 1.92205 0.00016 0.00000 0.00026 0.00026 1.92231 - A63 1.87538 0.00015 0.00000 0.00024 0.00024 1.87562 - A64 1.91453 -0.00008 0.00000 -0.00013 -0.00013 1.91440 - A65 1.91335 0.00037 0.00000 0.00062 0.00062 1.91396 - A66 1.92264 -0.00003 0.00000 -0.00005 -0.00005 1.92259 - A67 1.92246 0.00038 0.00000 0.00063 0.00063 1.92309 - A68 1.87641 0.00085 0.00000 0.00140 0.00140 1.87782 - A69 1.91208 -0.00076 0.00000 -0.00124 -0.00124 1.91084 - A70 1.91694 -0.00004 0.00000 -0.00006 -0.00006 1.91687 - A71 1.91154 -0.00010 0.00000 -0.00016 -0.00016 1.91137 - A72 1.92420 -0.00033 0.00000 -0.00054 -0.00054 1.92366 - A73 2.00241 -0.00018 0.00000 -0.00030 -0.00030 2.00210 - A74 2.18200 0.00157 0.00000 0.00258 0.00258 2.18458 - A75 1.97789 -0.00125 0.00000 -0.00206 -0.00206 1.97583 - A76 2.01110 -0.00196 0.00000 -0.00322 -0.00321 2.00789 - A77 2.33721 -0.01260 0.00000 -0.02071 -0.02070 2.31651 - A78 1.87923 0.01410 0.00000 0.02318 0.02318 1.90240 - A79 1.89400 -0.00299 0.00000 -0.00491 -0.00491 1.88909 - A80 1.88953 0.00217 0.00000 0.00356 0.00356 1.89309 - A81 1.91909 0.00028 0.00000 0.00046 0.00046 1.91955 - A82 1.93643 0.00090 0.00000 0.00148 0.00148 1.93791 - A83 1.92393 0.00036 0.00000 0.00060 0.00060 1.92453 - A84 1.90059 -0.00069 0.00000 -0.00113 -0.00113 1.89946 - A85 1.88996 0.00318 0.00000 0.00522 0.00522 1.89519 - A86 1.91774 -0.00189 0.00000 -0.00311 -0.00311 1.91462 - A87 1.90521 -0.00068 0.00000 -0.00112 -0.00112 1.90409 - A88 1.89932 0.00047 0.00000 0.00077 0.00077 1.90009 - A89 1.97152 -0.00279 0.00000 -0.00458 -0.00458 1.96694 - A90 1.87992 0.00164 0.00000 0.00269 0.00269 1.88261 - A91 1.91649 -0.00100 0.00000 -0.00164 -0.00164 1.91486 - A92 1.92499 -0.00035 0.00000 -0.00058 -0.00058 1.92441 - A93 1.87185 0.00046 0.00000 0.00075 0.00075 1.87260 - A94 1.91426 0.00039 0.00000 0.00064 0.00063 1.91490 - A95 1.91839 0.00038 0.00000 0.00062 0.00062 1.91901 - A96 1.91749 0.00013 0.00000 0.00021 0.00021 1.91769 - A97 1.90774 0.00057 0.00000 0.00094 0.00094 1.90868 - A98 1.90527 0.00157 0.00000 0.00258 0.00258 1.90786 - A99 1.88736 -0.00101 0.00000 -0.00165 -0.00165 1.88571 - A100 1.91182 -0.00007 0.00000 -0.00012 -0.00012 1.91170 - A101 1.92226 0.00001 0.00000 0.00002 0.00002 1.92229 - A102 1.92904 -0.00106 0.00000 -0.00174 -0.00174 1.92731 - A103 3.01510 -0.00179 0.00000 -0.00294 -0.00294 3.01216 - A104 3.01809 -0.00093 0.00000 -0.00154 -0.00153 3.01657 - A105 3.34527 -0.00110 0.00000 -0.00180 -0.00180 3.34347 - A106 2.98186 0.00080 0.00000 0.00131 0.00130 2.98317 - A107 2.94907 -0.00026 0.00000 -0.00043 -0.00044 2.94863 - A108 3.25640 0.00013 0.00000 0.00022 0.00023 3.25663 - D1 0.14328 -0.00048 0.00000 -0.00080 -0.00080 0.14249 - D2 2.65938 -0.00108 0.00000 -0.00177 -0.00178 2.65760 - D3 1.79648 0.00097 0.00000 0.00160 0.00159 1.79807 - D4 -1.97061 0.00038 0.00000 0.00062 0.00061 -1.97000 - D5 -2.80579 -0.00022 0.00000 -0.00036 -0.00036 -2.80615 - D6 -0.28969 -0.00082 0.00000 -0.00134 -0.00134 -0.29103 - D7 -1.45992 0.00084 0.00000 0.00138 0.00137 -1.45855 - D8 1.05617 0.00024 0.00000 0.00040 0.00039 1.05656 - D9 0.32273 0.00205 0.00000 0.00336 0.00336 0.32609 - D10 2.96897 0.00096 0.00000 0.00157 0.00157 2.97054 - D11 -2.65913 0.00125 0.00000 0.00206 0.00205 -2.65708 - D12 -0.01290 0.00016 0.00000 0.00026 0.00027 -0.01263 - D13 -1.29692 0.00076 0.00000 0.00126 0.00125 -1.29566 - 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D68 2.55627 -0.00073 0.00000 -0.00119 -0.00120 2.55508 - D69 -1.61879 -0.00031 0.00000 -0.00051 -0.00051 -1.61931 - D70 3.11258 0.00052 0.00000 0.00085 0.00085 3.11343 - D71 -1.09012 0.00051 0.00000 0.00084 0.00084 -1.08929 - D72 1.01800 0.00092 0.00000 0.00152 0.00152 1.01952 - D73 0.81053 0.00056 0.00000 0.00091 0.00093 0.81146 - D74 2.91771 -0.00152 0.00000 -0.00250 -0.00251 2.91520 - D75 -1.26690 -0.00024 0.00000 -0.00039 -0.00039 -1.26729 - D76 -1.30043 0.00216 0.00000 0.00354 0.00355 -1.29689 - D77 0.80674 0.00008 0.00000 0.00013 0.00011 0.80686 - D78 2.90532 0.00136 0.00000 0.00224 0.00223 2.90755 - D79 2.91563 0.00027 0.00000 0.00044 0.00044 2.91607 - D80 -1.26037 -0.00181 0.00000 -0.00298 -0.00299 -1.26337 - D81 0.83821 -0.00053 0.00000 -0.00087 -0.00088 0.83733 - D82 -0.61031 0.00046 0.00000 0.00075 0.00075 -0.60955 - D83 1.50135 0.00034 0.00000 0.00057 0.00057 1.50191 - D84 -2.69697 0.00015 0.00000 0.00025 0.00025 -2.69671 - D85 2.95209 -0.00012 0.00000 -0.00020 -0.00020 2.95189 - D86 -1.21944 -0.00024 0.00000 -0.00039 -0.00039 -1.21982 - D87 0.86544 -0.00043 0.00000 -0.00070 -0.00070 0.86473 - D88 2.50800 0.00006 0.00000 0.00009 0.00009 2.50809 - D89 -1.66578 -0.00031 0.00000 -0.00050 -0.00050 -1.66628 - D90 0.42856 -0.00016 0.00000 -0.00026 -0.00026 0.42829 - D91 -1.13163 0.00028 0.00000 0.00046 0.00045 -1.13118 - D92 0.97778 -0.00009 0.00000 -0.00014 -0.00014 0.97764 - D93 3.07211 0.00006 0.00000 0.00010 0.00010 3.07221 - D94 -0.72683 0.00065 0.00000 0.00108 0.00108 -0.72576 - D95 -2.81707 0.00085 0.00000 0.00139 0.00139 -2.81568 - D96 1.38488 0.00098 0.00000 0.00161 0.00161 1.38650 - D97 2.88199 -0.00072 0.00000 -0.00118 -0.00118 2.88081 - D98 0.79175 -0.00052 0.00000 -0.00086 -0.00086 0.79089 - D99 -1.28948 -0.00039 0.00000 -0.00064 -0.00064 -1.29012 - D100 -1.55081 -0.00057 0.00000 -0.00094 -0.00094 -1.55175 - D101 0.53748 0.00012 0.00000 0.00019 0.00019 0.53767 - D102 2.62863 -0.00021 0.00000 -0.00034 -0.00034 2.62829 - D103 1.04766 -0.00058 0.00000 -0.00096 -0.00096 1.04670 - D104 3.13596 0.00010 0.00000 0.00017 0.00017 3.13612 - D105 -1.05608 -0.00022 0.00000 -0.00036 -0.00036 -1.05645 - D106 0.85620 -0.00043 0.00000 -0.00071 -0.00071 0.85548 - D107 2.94486 -0.00027 0.00000 -0.00045 -0.00045 2.94440 - D108 -1.23150 -0.00026 0.00000 -0.00043 -0.00043 -1.23193 - D109 -1.23174 -0.00007 0.00000 -0.00012 -0.00012 -1.23186 - D110 0.85692 0.00009 0.00000 0.00015 0.00015 0.85706 - D111 2.96375 0.00010 0.00000 0.00017 0.00017 2.96391 - D112 2.94683 -0.00016 0.00000 -0.00027 -0.00027 2.94656 - D113 -1.24770 -0.00000 0.00000 -0.00000 -0.00001 -1.24771 - D114 0.85913 0.00001 0.00000 0.00001 0.00001 0.85915 - D115 -0.69852 -0.00023 0.00000 -0.00037 -0.00037 -0.69889 - D116 1.40466 0.00039 0.00000 0.00064 0.00064 1.40529 - D117 -2.80409 0.00101 0.00000 0.00166 0.00166 -2.80242 - D118 2.92392 -0.00095 0.00000 -0.00156 -0.00155 2.92236 - D119 -1.25609 -0.00033 0.00000 -0.00055 -0.00055 -1.25664 - D120 0.81835 0.00029 0.00000 0.00048 0.00048 0.81883 - D121 2.55436 0.00020 0.00000 0.00033 0.00033 2.55469 - D122 -1.61726 -0.00019 0.00000 -0.00031 -0.00031 -1.61756 - D123 0.47040 0.00004 0.00000 0.00006 0.00006 0.47046 - D124 -1.12589 0.00032 0.00000 0.00052 0.00052 -1.12537 - D125 0.98568 -0.00007 0.00000 -0.00012 -0.00012 0.98556 - D126 3.07334 0.00015 0.00000 0.00025 0.00025 3.07359 - D127 -0.51135 -0.00061 0.00000 -0.00100 -0.00099 -0.51234 - D128 -2.58373 -0.00197 0.00000 -0.00324 -0.00323 -2.58696 - D129 1.64152 -0.00245 0.00000 -0.00402 -0.00402 1.63750 - D130 2.93221 0.00309 0.00000 0.00509 0.00508 2.93730 - D131 0.85983 0.00173 0.00000 0.00285 0.00285 0.86268 - D132 -1.19811 0.00126 0.00000 0.00206 0.00206 -1.19605 - D133 2.45638 -0.00044 0.00000 -0.00073 -0.00069 2.45569 - D134 -1.73597 0.00076 0.00000 0.00126 0.00129 -1.73468 - D135 0.36358 -0.00019 0.00000 -0.00032 -0.00029 0.36330 - D136 -1.06793 -0.00072 0.00000 -0.00117 -0.00121 -1.06914 - D137 1.02290 0.00049 0.00000 0.00081 0.00078 1.02368 - D138 3.12245 -0.00047 0.00000 -0.00077 -0.00080 3.12165 - D139 0.76179 0.00113 0.00000 0.00186 0.00186 0.76365 - D140 2.84581 0.00096 0.00000 0.00158 0.00159 2.84740 - D141 -1.35050 0.00158 0.00000 0.00259 0.00260 -1.34790 - D142 -1.31206 -0.00020 0.00000 -0.00032 -0.00032 -1.31238 - D143 0.77196 -0.00037 0.00000 -0.00060 -0.00060 0.77137 - D144 2.85884 0.00025 0.00000 0.00041 0.00041 2.85926 - D145 2.86435 -0.00017 0.00000 -0.00027 -0.00028 2.86408 - D146 -1.33481 -0.00034 0.00000 -0.00056 -0.00055 -1.33536 - D147 0.75207 0.00028 0.00000 0.00046 0.00046 0.75253 - Item Value Threshold Converged? - Maximum Force 0.030428 0.000015 NO - RMS Force 0.002872 0.000010 NO - Maximum Displacement 0.073847 0.000060 NO - RMS Displacement 0.012722 0.000040 NO - Predicted change in Energy=-7.237642D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 19:54:17 2022, MaxMem= 6039797760 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.328596 42.129952 23.474378 - 2 8 0 37.026708 43.789383 23.228869 - 3 8 0 39.490309 43.707919 24.176377 - 4 6 0 37.634097 45.063360 23.466311 - 5 6 0 38.701528 44.866048 24.514518 - 6 6 0 36.000222 43.834319 22.228362 - 7 6 0 40.743953 43.640272 24.862753 - 8 1 0 38.050472 45.455493 22.550762 - 9 1 0 36.887913 45.784363 23.809365 - 10 1 0 39.332058 45.757053 24.549787 - 11 1 0 38.272529 44.697685 25.505113 - 12 1 0 36.487035 44.060432 21.262061 - 13 1 0 35.579985 42.832444 22.165177 - 14 1 0 35.222833 44.545791 22.502195 - 15 1 0 41.232459 42.719249 24.552132 - 16 1 0 41.357531 44.498286 24.584517 - 17 1 0 40.584496 43.635928 25.942931 - 18 8 0 39.667987 40.624183 24.119668 - 19 8 0 37.550736 41.607964 25.333773 - 20 6 0 39.217868 39.924315 25.283619 - 21 6 0 38.486830 40.907458 26.158319 - 22 6 0 40.584903 39.854821 23.335657 - 23 6 0 36.563819 42.321845 26.088863 - 24 1 0 38.563301 39.102521 24.976404 - 25 1 0 40.071713 39.513057 25.826476 - 26 1 0 37.957921 40.377971 26.953574 - 27 1 0 39.175930 41.628352 26.611786 - 28 1 0 41.498224 39.678958 23.905395 - 29 1 0 40.133574 38.898796 23.059320 - 30 1 0 40.815422 40.431462 22.444371 - 31 1 0 37.044864 43.060822 26.734721 - 32 1 0 35.907587 42.821916 25.381675 - 33 1 0 35.995085 41.619954 26.699248 - 34 8 0 37.147390 40.805594 22.371875 - 35 8 0 39.211516 42.179679 21.542063 - 36 6 0 37.753567 40.320901 21.173755 - 37 6 0 38.491303 41.460917 20.524622 - 38 6 0 36.188547 39.897492 22.926644 - 39 6 0 40.127672 43.089006 20.912430 - 40 1 0 38.438207 39.508566 21.435816 - 41 1 0 36.987799 39.932595 20.498717 - 42 1 0 39.193968 41.055810 19.792519 - 43 1 0 37.824364 42.152177 20.002558 - 44 1 0 35.350527 39.781159 22.237945 - 45 1 0 36.651248 38.925195 23.111699 - 46 1 0 35.841793 40.326340 23.863948 - 47 1 0 40.841436 42.524422 20.310649 - 48 1 0 39.568986 43.778435 20.267806 - 49 1 0 40.647783 43.637241 21.693280 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.123417 0.000000 - 3 O 2.081432 2.640784 0.000000 - 4 C 3.014512 1.431195 2.405606 0.000000 - 5 C 2.950795 2.370047 1.441450 1.508999 0.000000 - 6 C 3.143048 1.434122 3.998931 2.390106 3.686194 - 7 C 3.169006 4.063216 1.430842 3.694108 2.407342 - 8 H 3.462607 2.069745 2.787431 1.079521 2.151198 - 9 H 3.942399 2.082351 3.349446 1.092851 2.151684 - 10 H 3.913988 3.306235 2.088882 2.130305 1.092109 - 11 H 3.274184 2.749249 2.056251 2.167494 1.092551 - 12 H 3.465898 2.057437 4.199662 2.679615 4.016400 - 13 H 3.124479 2.034744 4.483528 3.299897 4.404427 - 14 H 4.053046 2.086665 4.660072 2.647941 4.031541 - 15 H 3.152974 4.537021 2.038074 4.429681 3.319002 - 16 H 4.001982 4.593076 2.068278 3.928569 2.682257 - 17 H 3.667534 4.477448 2.079216 4.108049 2.664419 - 18 O 2.116059 4.217626 3.089371 4.926447 4.368451 - 19 O 2.082039 3.076332 3.084043 3.928629 3.551142 - 20 C 2.988141 4.895092 3.951691 5.676330 5.027807 - 21 C 2.953484 4.361092 3.574583 5.024498 4.291691 - 22 C 3.207239 5.305934 4.092837 5.987755 5.481716 - 23 C 3.160188 3.247692 3.760737 3.941976 3.677136 - 24 H 3.387699 5.232750 4.765404 6.218955 5.783657 - 25 H 3.926698 5.857182 4.545077 6.505246 5.679186 - 26 H 3.913009 5.135983 4.598868 5.849679 5.161859 - 27 H 3.288298 4.553388 3.217864 4.906174 3.886678 - 28 H 4.029849 6.111280 4.509732 6.641992 5.924394 - 29 H 3.724324 5.796483 4.978883 6.664449 6.306858 - 30 H 3.182779 5.123029 3.935853 5.711363 5.331004 - 31 H 3.625510 3.580800 3.597785 3.878126 3.306460 - 32 H 3.158779 2.612087 3.882479 3.416655 3.568830 - 33 H 4.013123 4.220687 4.789683 4.999529 4.757626 - 34 O 2.089183 3.106767 4.143548 4.423037 4.847015 - 35 O 2.125056 3.195285 3.058243 3.808753 4.038830 - 36 C 2.982648 4.096606 4.848082 5.268871 5.719937 - 37 C 3.029049 3.857426 4.402538 4.729263 5.249607 - 38 C 3.140652 3.992577 5.194499 5.391387 5.789902 - 39 C 3.274147 3.933497 3.382697 4.079008 4.262253 - 40 H 3.322561 4.851058 5.123686 5.968689 6.184687 - 41 H 3.934548 4.725469 5.834450 5.962304 6.588056 - 42 H 3.931760 4.896727 5.132223 5.656006 6.087502 - 43 H 3.508316 3.704832 4.755678 4.528662 5.337817 - 44 H 3.989297 4.456162 6.026173 5.884321 6.501391 - 45 H 3.635313 4.880064 5.662884 6.226461 6.439354 - 46 H 3.096606 3.714837 4.984411 5.080337 5.404652 - 47 H 4.059452 4.966717 4.262635 5.166375 5.266396 - 48 H 3.812895 3.902716 3.909999 3.952880 4.468774 - 49 H 3.289812 3.936161 2.740531 3.776210 3.641051 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.429609 0.000000 - 8 H 2.633566 3.986875 0.000000 - 9 H 2.662751 4.536056 1.744644 0.000000 - 10 H 4.493000 2.563622 2.393638 2.553980 0.000000 - 11 H 4.079936 2.763817 3.058067 2.444094 1.776938 - 12 H 1.105373 5.591321 2.459936 3.101839 4.667100 - 13 H 1.088277 5.881842 3.623862 3.623239 5.321443 - 14 H 1.088811 6.072476 2.970767 2.452600 4.748212 - 15 H 5.832632 1.087845 4.649468 5.368586 3.583265 - 16 H 5.890083 1.090908 3.998630 4.715118 2.385004 - 17 H 5.903639 1.091893 4.608568 4.778347 2.829951 - 18 O 5.228242 3.287350 5.330983 5.869631 5.161802 - 19 O 4.123630 3.814285 4.774763 4.495049 4.582868 - 20 C 5.914048 4.039108 6.278953 6.476286 5.879828 - 21 C 5.494934 3.773773 5.821468 5.644318 5.178837 - 22 C 6.171046 4.084967 6.197333 7.003686 6.154679 - 23 C 4.184338 4.551386 4.954598 4.158146 4.672531 - 24 H 6.042435 5.035805 6.819603 6.986839 6.712360 - 25 H 6.942389 4.291220 7.080132 7.316735 6.415957 - 26 H 6.173051 4.772432 6.721201 6.345081 6.049873 - 27 H 5.845154 3.092836 5.692590 5.510083 4.617617 - 28 H 7.092777 4.144571 6.862243 7.651155 6.484655 - 29 H 6.491108 5.109455 6.898422 7.649048 7.063966 - 30 H 5.900190 4.018723 5.735604 6.778060 5.915662 - 31 H 4.690079 4.186082 4.924551 4.000002 4.156302 - 32 H 3.313144 4.932487 4.420605 3.494180 4.586291 - 33 H 4.989215 5.477786 6.012147 5.146928 5.733337 - 34 O 3.241877 5.212978 4.740161 5.188628 5.833783 - 35 O 3.677125 3.938105 3.618902 4.851138 4.675311 - 36 C 4.065774 5.793904 5.324315 6.127415 6.590976 - 37 C 3.839433 5.351952 4.500690 5.661500 5.946898 - 38 C 4.002708 6.205533 5.873621 5.993627 6.844757 - 39 C 4.395795 4.035932 3.549529 5.114023 4.580595 - 40 H 5.028323 5.842205 6.062952 6.886420 7.038421 - 41 H 4.380688 6.848384 5.986866 6.724103 7.472016 - 42 H 4.884000 5.898234 5.317208 6.619076 6.689720 - 43 H 3.333362 5.861734 4.178082 5.344297 5.995462 - 44 H 4.104912 7.132420 6.291711 6.393073 7.543773 - 45 H 5.030270 6.484472 6.702035 6.898619 7.478578 - 46 H 3.873778 6.000910 5.736805 5.557640 6.491915 - 47 H 5.369432 4.687886 4.625880 6.204722 5.540615 - 48 H 4.072220 4.744805 3.214078 4.873864 4.722968 - 49 H 4.682411 3.170933 3.284409 4.819188 3.792673 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.647319 0.000000 - 13 H 4.678044 1.773785 0.000000 - 14 H 4.282667 1.836222 1.782329 0.000000 - 15 H 3.685590 5.928102 6.136842 6.607125 0.000000 - 16 H 3.225600 5.912035 6.481379 6.478645 1.783722 - 17 H 2.581512 6.235378 6.321562 6.435367 1.787311 - 18 O 4.523293 5.485634 5.040656 6.144479 2.650264 - 19 O 3.177533 4.870820 3.927239 4.697637 3.924411 - 20 C 4.871117 6.382620 5.605005 6.712277 3.522116 - 21 C 3.852067 6.157415 5.300990 6.103964 3.660724 - 22 C 5.788519 6.227318 5.940157 7.172981 3.178692 - 23 C 2.984136 5.130945 4.077248 4.428133 4.931092 - 24 H 5.627605 6.533613 5.542156 6.849060 4.514989 - 25 H 5.497336 7.373087 6.678252 7.738920 3.640186 - 26 H 4.566941 6.936666 5.882836 6.683278 4.687334 - 27 H 3.385508 6.462563 5.844056 6.405245 3.108302 - 28 H 6.176717 7.162160 6.928087 8.064463 3.119658 - 29 H 6.562965 6.570378 6.083441 7.504287 4.246398 - 30 H 5.833962 5.770807 5.766495 6.943205 3.138557 - 31 H 2.387135 5.591100 4.804035 4.841405 4.734588 - 32 H 3.021043 4.340610 3.233155 3.425206 5.390079 - 33 H 4.010627 5.980046 4.711713 5.174181 5.766164 - 34 O 5.121669 3.501675 2.570526 4.208323 5.010328 - 35 O 4.788300 3.322413 3.741977 4.736024 3.665496 - 36 C 6.179500 3.949176 3.466298 5.100888 5.410008 - 37 C 5.943889 3.364280 3.612240 4.910207 5.031716 - 38 C 5.833810 4.493328 3.092591 4.766492 6.003796 - 39 C 5.207893 3.784197 4.724051 5.357893 3.821611 - 40 H 6.596483 4.955476 4.444048 6.070373 5.275202 - 41 H 7.029980 4.227587 3.628795 5.330160 6.497134 - 42 H 6.837107 4.302882 4.674057 5.940726 5.438417 - 43 H 6.079357 2.648818 3.190130 4.329612 5.712732 - 44 H 6.586707 4.533892 3.060765 4.773662 6.970292 - 45 H 6.455899 5.460658 4.160541 5.831206 6.120228 - 46 H 5.264081 4.596694 3.038901 4.476745 5.937919 - 47 H 6.189088 4.714373 5.587220 6.360621 4.263922 - 48 H 5.473135 3.250613 4.517417 4.946754 4.716404 - 49 H 4.614807 4.204387 5.152957 5.559666 3.059017 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785086 0.000000 - 18 O 4.251977 3.637978 0.000000 - 19 O 4.838081 3.699650 2.631469 0.000000 - 20 C 5.097853 4.009793 1.430805 2.369919 0.000000 - 21 C 4.859199 3.448354 2.373073 1.430684 1.505353 - 22 C 4.870151 4.592892 1.430848 4.033875 2.380792 - 23 C 5.475365 4.232488 4.049153 1.433106 3.666134 - 24 H 6.088971 5.056796 2.066345 2.725848 1.094616 - 25 H 5.296064 4.156270 2.076244 3.314622 1.092190 - 26 H 5.843524 4.305181 3.319031 2.074232 2.140565 - 27 H 4.135906 2.542005 2.731506 2.067605 2.160909 - 28 H 4.868975 4.543574 2.071022 4.619956 2.675767 - 29 H 5.931154 5.564079 2.077997 4.379930 2.614903 - 30 H 4.627435 4.749932 2.039699 4.515637 3.297076 - 31 H 5.028794 3.672420 4.433563 2.080710 4.082317 - 32 H 5.757393 4.780283 4.534678 2.043505 4.400416 - 33 H 6.443035 5.069404 4.597391 2.069956 3.907112 - 34 O 6.021382 5.707621 3.072637 3.095048 3.679916 - 35 O 4.386096 4.834602 3.044993 4.178769 4.368747 - 36 C 6.486323 6.461316 3.526385 4.359291 4.380917 - 37 C 5.824398 6.202435 3.874153 4.902470 5.053424 - 38 C 7.115774 6.511395 3.749385 3.252006 3.838337 - 39 C 4.121025 5.080724 4.071000 5.327510 5.472687 - 40 H 6.582862 6.477327 3.155951 4.515434 3.947950 - 41 H 7.525546 7.502691 4.557740 5.147963 5.279068 - 42 H 6.284495 6.813086 4.374381 5.806081 5.606516 - 43 H 6.243544 6.716240 4.762805 5.365901 5.898714 - 44 H 7.990105 7.482019 4.784563 4.214533 4.924729 - 45 H 7.441615 6.758501 3.606006 3.597769 3.507566 - 46 H 6.953252 6.145630 3.846279 2.592958 3.684422 - 47 H 4.735867 5.746657 4.415486 6.074568 5.841828 - 48 H 4.727692 5.767028 4.979553 5.869267 6.335290 - 49 H 3.099095 4.250122 3.990724 5.192577 5.359198 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.671155 0.000000 - 23 C 2.388155 5.462185 0.000000 - 24 H 2.158835 2.710144 3.949625 0.000000 - 25 H 2.136897 2.565998 4.501495 1.779456 0.000000 - 26 H 1.092031 4.501560 2.543599 2.429497 2.546869 - 27 H 1.095527 3.982918 2.752727 3.070767 2.427676 - 28 H 3.956435 1.090726 6.008389 3.176966 2.398544 - 29 H 4.043549 1.092723 5.799875 2.486458 2.835189 - 30 H 4.409345 1.086299 5.910330 3.639962 3.582626 - 31 H 2.654897 5.862077 1.092988 4.589713 4.751143 - 32 H 3.304666 5.904840 1.086659 4.588132 5.337260 - 33 H 2.647460 5.957841 1.090266 3.987655 4.671150 - 34 O 4.017665 3.694501 4.056547 3.418893 4.707077 - 35 O 4.842885 3.241626 5.263449 4.656585 5.119278 - 36 C 5.072238 3.592703 5.438525 4.074341 5.260629 - 37 C 5.660819 3.855467 5.951232 5.038410 5.865279 - 38 C 4.092170 4.415547 4.002243 3.236194 4.861665 - 39 C 5.913617 4.067068 6.331275 5.903829 6.077696 - 40 H 4.925576 2.887490 5.751410 3.565990 4.684683 - 41 H 5.935364 4.581860 6.094096 4.818808 6.170214 - 42 H 6.406673 3.991353 6.940063 5.575458 6.289606 - 43 H 6.315186 4.899793 6.217787 5.880950 6.777429 - 44 H 5.145316 5.348747 4.770402 4.275702 5.936247 - 45 H 4.071931 4.048211 4.517564 2.676662 4.406266 - 46 H 3.549373 4.795677 3.074672 3.184635 4.733409 - 47 H 6.507994 4.042679 7.192134 6.218406 6.331283 - 48 H 6.641665 5.083163 6.710990 6.711667 7.024600 - 49 H 5.661979 4.124083 6.142489 5.973914 5.867202 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778712 0.000000 - 28 H 4.723744 4.064202 0.000000 - 29 H 4.699642 4.581220 1.785152 0.000000 - 30 H 5.338641 4.635497 1.779627 1.786658 0.000000 - 31 H 2.842404 2.570705 6.266937 6.353830 6.287904 - 32 H 3.556347 3.690507 6.581247 6.216363 6.199103 - 33 H 2.336650 3.182058 6.469747 6.146615 6.538512 - 34 O 4.672449 4.771661 4.748763 3.609121 3.687776 - 35 O 5.839700 5.099737 4.131341 3.730477 2.538294 - 36 C 5.783711 5.771024 4.679359 3.352935 3.316873 - 37 C 6.541306 6.127831 4.862774 3.960582 3.185395 - 38 C 4.424670 5.049812 5.403552 4.071638 4.682487 - 39 C 6.967995 5.960032 4.739692 4.708188 3.143625 - 40 H 5.606442 5.641666 3.935932 2.425254 2.742276 - 41 H 6.542528 6.710672 5.658067 4.185849 4.322631 - 42 H 7.298491 6.843283 4.911319 4.025861 3.170369 - 43 H 7.175114 6.766315 5.903066 5.026006 4.227261 - 44 H 5.421425 6.097239 6.370637 4.932623 5.507322 - 45 H 4.310215 5.092317 4.969034 3.482820 4.478227 - 46 H 3.745190 4.512462 5.693508 4.593984 5.173320 - 47 H 7.553169 6.578843 4.631440 4.604501 2.988967 - 48 H 7.671908 6.709950 5.810312 5.649973 4.182495 - 49 H 6.747510 5.513047 4.613535 4.958159 3.296856 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783595 0.000000 - 33 H 1.783085 1.785600 0.000000 - 34 O 4.912330 3.829042 4.551610 0.000000 - 35 O 5.695128 5.105980 6.103710 2.614826 0.000000 - 36 C 6.239692 5.231568 5.942295 1.427539 2.390883 - 37 C 6.573979 5.667351 6.662012 2.376530 1.438927 - 38 C 5.024080 3.828625 4.151728 1.432410 4.032838 - 39 C 6.588139 6.152610 7.261106 4.028155 1.436194 - 40 H 6.529802 5.740394 6.174992 2.055406 2.782830 - 41 H 6.976876 5.775665 6.502249 2.072756 3.329096 - 42 H 7.538758 6.719977 7.632432 3.302146 2.079494 - 43 H 6.837783 5.749564 6.962412 2.808068 2.072444 - 44 H 5.817900 4.409031 4.868249 2.072709 4.598303 - 45 H 5.512226 4.570586 4.534621 2.080720 4.428363 - 46 H 4.143199 2.921595 3.120234 2.039743 4.492332 - 47 H 7.481335 7.081432 8.069658 4.566070 2.071682 - 48 H 6.979050 6.361795 7.667807 4.373674 2.075461 - 49 H 6.223295 6.061227 7.125781 4.553182 2.051881 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.505080 0.000000 - 38 C 2.387715 3.676505 0.000000 - 39 C 3.656100 2.340677 5.455229 0.000000 - 40 H 1.094210 2.155172 2.726683 3.993466 0.000000 - 41 H 1.092181 2.144054 2.556338 4.471341 1.778099 - 42 H 2.126654 1.092623 4.494106 2.501976 2.380244 - 43 H 2.174922 1.093251 4.038537 2.647780 3.069154 - 44 H 2.682988 3.952410 1.090925 5.959862 3.201794 - 45 H 2.630348 4.063085 1.092565 5.853173 2.518358 - 46 H 3.300310 4.411152 1.087515 5.891735 3.647731 - 47 H 3.890423 2.588427 5.949249 1.091033 4.017076 - 48 H 4.008869 2.568705 5.792971 1.096806 4.568883 - 49 H 4.432212 3.279109 5.949092 1.086649 4.689827 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.574396 0.000000 - 43 H 2.423337 1.766905 0.000000 - 44 H 2.393430 4.730422 4.091278 0.000000 - 45 H 2.820601 4.692750 4.632102 1.785496 0.000000 - 46 H 3.576750 5.324071 4.708992 1.783943 1.784462 - 47 H 4.647952 2.267031 3.055521 6.433510 6.193383 - 48 H 4.637493 2.789127 2.399746 6.136373 6.336787 - 49 H 5.342927 3.519980 3.610492 6.574721 6.339368 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.515668 0.000000 - 48 H 6.224240 1.787040 0.000000 - 49 H 6.226669 1.785367 1.793242 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3682005 0.3590324 0.3131518 - Leave Link 202 at Wed May 18 19:54:17 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2034.7206047648 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2944 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.53D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 229 - GePol: Fraction of low-weight points (<1% of avg) = 7.78% - GePol: Cavity surface area = 371.178 Ang**2 - GePol: Cavity volume = 438.053 Ang**3 - Leave Link 301 at Wed May 18 19:54:17 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50918 LenP2D= 108045. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.27D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 19:54:18 2022, MaxMem= 6039797760 cpu: 37.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 19:54:19 2022, MaxMem= 6039797760 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.011483 -0.009195 0.029420 - Rot= 1.000000 0.000151 -0.000051 0.000040 Ang= 0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87748781691 - Leave Link 401 at Wed May 18 19:54:23 2022, MaxMem= 6039797760 cpu: 111.3 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 26001408. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 891. - Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2157 792. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. - Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2851 2832. - E= -1126.63835831741 - DIIS: error= 5.34D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63835831741 IErMin= 1 ErrMin= 5.34D-04 - ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-04 BMatP= 5.13D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.700 Goal= None Shift= 0.000 - RMSDP=3.67D-05 MaxDP=2.02D-03 OVMax= 2.69D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.67D-05 CP: 1.00D+00 - E= -1126.63890431402 Delta-E= -0.000545996609 Rises=F Damp=F - DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63890431402 IErMin= 2 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 5.13D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: -0.505D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.504D-01 0.105D+01 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=8.49D-06 MaxDP=6.64D-04 DE=-5.46D-04 OVMax= 9.94D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.09D-06 CP: 1.00D+00 1.13D+00 - E= -1126.63893939524 Delta-E= -0.000035081220 Rises=F Damp=F - DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63893939524 IErMin= 3 ErrMin= 5.72D-05 - ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.43D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.576D-01 0.394D+00 0.663D+00 - Coeff: -0.576D-01 0.394D+00 0.663D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=3.14D-06 MaxDP=2.89D-04 DE=-3.51D-05 OVMax= 4.18D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.88D-06 CP: 1.00D+00 1.16D+00 9.66D-01 - E= -1126.63894778224 Delta-E= -0.000008387004 Rises=F Damp=F - DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63894778224 IErMin= 4 ErrMin= 2.22D-05 - ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-01-0.298D-01 0.203D+00 0.837D+00 - Coeff: -0.104D-01-0.298D-01 0.203D+00 0.837D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.44D-06 MaxDP=1.15D-04 DE=-8.39D-06 OVMax= 1.82D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 9.53D-07 CP: 1.00D+00 1.17D+00 1.10D+00 1.09D+00 - E= -1126.63894882792 Delta-E= -0.000001045673 Rises=F Damp=F - DIIS: error= 7.61D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63894882792 IErMin= 5 ErrMin= 7.61D-06 - ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.04D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-02-0.565D-01 0.107D-01 0.334D+00 0.710D+00 - Coeff: 0.195D-02-0.565D-01 0.107D-01 0.334D+00 0.710D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=5.60D-07 MaxDP=4.49D-05 DE=-1.05D-06 OVMax= 5.07D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.63D-07 CP: 1.00D+00 1.17D+00 1.14D+00 1.19D+00 1.05D+00 - E= -1126.63894897551 Delta-E= -0.000000147596 Rises=F Damp=F - DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63894897551 IErMin= 6 ErrMin= 1.43D-06 - ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 1.50D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-02-0.939D-02-0.148D-01-0.960D-02 0.126D+00 0.906D+00 - Coeff: 0.147D-02-0.939D-02-0.148D-01-0.960D-02 0.126D+00 0.906D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=2.38D-07 MaxDP=2.31D-05 DE=-1.48D-07 OVMax= 1.96D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.14D-07 CP: 1.00D+00 1.18D+00 1.16D+00 1.22D+00 1.18D+00 - CP: 1.28D+00 - E= -1126.63894898384 Delta-E= -0.000000008331 Rises=F Damp=F - DIIS: error= 3.66D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63894898384 IErMin= 7 ErrMin= 3.66D-07 - ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 5.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.781D-06 0.262D-02-0.161D-02-0.209D-01-0.370D-01 0.629D-01 - Coeff-Com: 0.994D+00 - Coeff: 0.781D-06 0.262D-02-0.161D-02-0.209D-01-0.370D-01 0.629D-01 - Coeff: 0.994D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=8.15D-08 MaxDP=9.15D-06 DE=-8.33D-09 OVMax= 6.26D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.39D-08 CP: 1.00D+00 1.18D+00 1.16D+00 1.23D+00 1.22D+00 - CP: 1.43D+00 1.25D+00 - E= -1126.63894898435 Delta-E= -0.000000000505 Rises=F Damp=F - DIIS: error= 2.43D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63894898435 IErMin= 8 ErrMin= 2.43D-07 - ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-11 BMatP= 2.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.943D-04 0.167D-02 0.358D-03-0.763D-02-0.235D-01-0.369D-01 - Coeff-Com: 0.421D+00 0.645D+00 - Coeff: -0.943D-04 0.167D-02 0.358D-03-0.763D-02-0.235D-01-0.369D-01 - Coeff: 0.421D+00 0.645D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.61D-08 MaxDP=1.69D-06 DE=-5.05D-10 OVMax= 1.29D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.95D-09 CP: 1.00D+00 1.18D+00 1.16D+00 1.23D+00 1.23D+00 - CP: 1.45D+00 1.32D+00 9.99D-01 - E= -1126.63894898440 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 7.23D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63894898440 IErMin= 9 ErrMin= 7.23D-08 - ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 7.53D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.321D-04 0.150D-03 0.385D-03 0.834D-03-0.198D-02-0.234D-01 - Coeff-Com: -0.139D-01 0.208D+00 0.830D+00 - Coeff: -0.321D-04 0.150D-03 0.385D-03 0.834D-03-0.198D-02-0.234D-01 - Coeff: -0.139D-01 0.208D+00 0.830D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=6.67D-09 MaxDP=6.63D-07 DE=-5.50D-11 OVMax= 5.51D-07 - - Error on total polarization charges = 0.03752 - SCF Done: E(RwB97X) = -1126.63894898 A.U. after 9 cycles - NFock= 9 Conv=0.67D-08 -V/T= 2.0043 - KE= 1.121810136442D+03 PE=-6.671137995686D+03 EE= 2.387968305495D+03 - Leave Link 502 at Wed May 18 20:00:40 2022, MaxMem= 6039797760 cpu: 10523.0 elap: 377.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50918 LenP2D= 108045. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 228 - Leave Link 701 at Wed May 18 20:00:45 2022, MaxMem= 6039797760 cpu: 136.6 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 20:00:45 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 20:03:57 2022, MaxMem= 6039797760 cpu: 5363.9 elap: 191.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45025553D+02 1.59095443D+02 8.86761625D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.002469220 0.001412009 -0.004331852 - 2 8 -0.000289516 0.000727322 0.001746496 - 3 8 -0.004764976 0.004952201 -0.003864776 - 4 6 -0.001792592 -0.005373884 0.007087462 - 5 6 0.002911037 -0.000755220 0.002845914 - 6 6 0.010409328 -0.007479552 -0.008007131 - 7 6 -0.000161032 0.001320532 -0.000498179 - 8 1 0.005668846 -0.000619376 -0.010358345 - 9 1 -0.000379350 -0.001668781 0.003082538 - 10 1 0.001385445 -0.001158075 0.000293416 - 11 1 -0.000883393 0.001757868 0.000177506 - 12 1 -0.008441526 0.003980984 0.005195505 - 13 1 -0.001597428 0.000691256 0.001206616 - 14 1 0.001766240 0.002474009 -0.001672807 - 15 1 -0.000267279 0.000099943 0.000207930 - 16 1 0.000030902 -0.000159174 0.000127609 - 17 1 0.000145906 -0.000282021 0.000348288 - 18 8 -0.000536427 0.000228904 0.001139949 - 19 8 -0.001906924 0.000195086 0.000612386 - 20 6 0.000171095 -0.000158519 0.000463002 - 21 6 0.000819153 0.000229742 0.000264514 - 22 6 0.000679164 0.000487169 0.000398922 - 23 6 0.000506834 -0.000134069 0.000530332 - 24 1 -0.000051646 0.000139444 -0.000189391 - 25 1 0.000085263 -0.000046540 -0.000070325 - 26 1 -0.000085875 -0.000323910 -0.000251970 - 27 1 -0.000565264 -0.000104581 0.000026560 - 28 1 -0.000090126 -0.000204898 0.000362182 - 29 1 0.000199647 0.000015197 0.000136399 - 30 1 -0.000086919 -0.000071852 -0.000289859 - 31 1 -0.000208235 -0.000616973 0.000282952 - 32 1 -0.000168455 0.000024639 0.000253634 - 33 1 -0.000147551 -0.000199681 -0.000273958 - 34 8 -0.002373725 0.001172451 0.001731962 - 35 8 -0.001806914 -0.002151149 -0.010021498 - 36 6 0.000265146 -0.001493020 0.001709391 - 37 6 0.000372454 -0.000450710 0.001789222 - 38 6 -0.000323355 0.000257555 0.000185144 - 39 6 -0.002140805 0.003125553 0.003682986 - 40 1 -0.000349803 -0.000584396 -0.000782370 - 41 1 0.000210661 0.000555513 -0.000097854 - 42 1 0.000780736 0.000194200 0.000410598 - 43 1 -0.001816032 0.000055588 0.002198026 - 44 1 0.000362345 0.000123536 -0.000290141 - 45 1 0.000084820 0.000124962 -0.000081537 - 46 1 0.000039625 -0.000299625 -0.000446097 - 47 1 0.000332742 0.000177174 0.000418010 - 48 1 0.001994834 -0.000665569 0.002134281 - 49 1 -0.000456295 0.000478736 0.000478360 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010409328 RMS 0.002473014 - Leave Link 716 at Wed May 18 20:03:57 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010732404 RMS 0.001713450 - Search for a local minimum. - Step number 8 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17135D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 8 4 - ITU= 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.29167. - Iteration 1 RMS(Cart)= 0.02791416 RMS(Int)= 0.00040011 - Iteration 2 RMS(Cart)= 0.00051260 RMS(Int)= 0.00025130 - Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00025130 - ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.01268 -0.00411 -0.00344 0.00000 -0.00337 4.00931 - R2 3.93334 0.00072 0.00140 0.00000 0.00143 3.93476 - R3 3.99877 0.00083 -0.00567 0.00000 -0.00561 3.99317 - R4 3.93448 0.00268 0.00450 0.00000 0.00456 3.93904 - R5 3.94798 -0.00040 0.00020 0.00000 0.00023 3.94822 - R6 4.01577 -0.00304 -0.01362 0.00000 -0.01372 4.00205 - R7 2.70457 -0.00207 0.00088 0.00000 0.00089 2.70546 - R8 2.71010 0.00079 -0.00278 0.00000 -0.00278 2.70732 - R9 2.72395 -0.00607 -0.00640 0.00000 -0.00641 2.71754 - R10 2.70390 -0.00023 0.00123 0.00000 0.00123 2.70513 - R11 2.85159 -0.00139 -0.00127 0.00000 -0.00140 2.85019 - R12 2.04000 0.01073 0.00836 0.00000 0.00836 2.04836 - R13 2.06519 0.00014 -0.00020 0.00000 -0.00020 2.06499 - R14 2.06379 -0.00015 -0.00011 0.00000 -0.00011 2.06367 - R15 2.06462 0.00025 0.00076 0.00000 0.00076 2.06539 - R16 2.08885 -0.00745 -0.00894 0.00000 -0.00894 2.07992 - R17 2.05655 -0.00006 -0.00018 0.00000 -0.00018 2.05637 - R18 2.05756 -0.00007 0.00081 0.00000 0.00081 2.05836 - R19 2.05573 -0.00029 0.00003 0.00000 0.00003 2.05576 - R20 2.06152 -0.00013 0.00004 0.00000 0.00004 2.06155 - R21 2.06338 0.00033 0.00002 0.00000 0.00002 2.06340 - R22 2.70383 -0.00019 0.00054 0.00000 0.00050 2.70433 - R23 2.70391 -0.00000 0.00134 0.00000 0.00134 2.70526 - R24 2.70360 0.00027 -0.00046 0.00000 -0.00050 2.70310 - R25 2.70818 -0.00006 -0.00084 0.00000 -0.00084 2.70734 - R26 2.84470 -0.00078 0.00097 0.00000 0.00086 2.84556 - R27 2.06852 -0.00004 0.00012 0.00000 0.00012 2.06864 - R28 2.06394 0.00006 -0.00021 0.00000 -0.00021 2.06373 - R29 2.06364 0.00001 0.00027 0.00000 0.00027 2.06391 - R30 2.07025 -0.00041 0.00028 0.00000 0.00028 2.07052 - R31 2.06117 0.00016 0.00005 0.00000 0.00005 2.06123 - R32 2.06495 -0.00016 0.00001 0.00000 0.00001 2.06496 - R33 2.05281 0.00019 0.00058 0.00000 0.00058 2.05339 - R34 2.06545 -0.00036 -0.00024 0.00000 -0.00024 2.06521 - R35 2.05349 -0.00005 0.00044 0.00000 0.00044 2.05393 - R36 2.06030 0.00007 0.00029 0.00000 0.00029 2.06060 - R37 2.69766 0.00059 0.00299 0.00000 0.00288 2.70054 - R38 2.70686 -0.00050 0.00084 0.00000 0.00084 2.70770 - R39 2.71918 -0.00231 -0.00407 0.00000 -0.00420 2.71497 - R40 2.71401 -0.00111 -0.00412 0.00000 -0.00412 2.70989 - R41 2.84419 0.00116 0.00186 0.00000 0.00219 2.84638 - R42 2.06776 0.00004 0.00020 0.00000 0.00020 2.06796 - R43 2.06392 -0.00030 0.00007 0.00000 0.00007 2.06399 - R44 2.06476 0.00016 -0.00001 0.00000 -0.00001 2.06475 - R45 2.06595 0.00009 0.00202 0.00000 0.00202 2.06797 - 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D124 -1.12537 0.00023 0.00688 0.00000 0.00685 -1.11852 - D125 0.98556 -0.00008 0.00488 0.00000 0.00484 0.99041 - D126 3.07359 0.00010 0.00594 0.00000 0.00591 3.07950 - D127 -0.51234 -0.00032 -0.02406 0.00000 -0.02386 -0.53620 - D128 -2.58696 -0.00155 -0.02626 0.00000 -0.02557 -2.61253 - D129 1.63750 -0.00229 -0.03006 0.00000 -0.02948 1.60802 - D130 2.93730 0.00285 0.02769 0.00000 0.02600 2.96329 - D131 0.86268 0.00162 0.02549 0.00000 0.02429 0.88696 - D132 -1.19605 0.00089 0.02169 0.00000 0.02038 -1.17567 - D133 2.45569 -0.00041 0.04276 0.00000 0.04285 2.49854 - D134 -1.73468 0.00074 0.04703 0.00000 0.04711 -1.68757 - D135 0.36330 -0.00015 0.04378 0.00000 0.04387 0.40716 - D136 -1.06914 -0.00065 -0.00717 0.00000 -0.00726 -1.07640 - D137 1.02368 0.00051 -0.00291 0.00000 -0.00300 1.02068 - D138 3.12165 -0.00039 -0.00615 0.00000 -0.00624 3.11541 - D139 0.76365 0.00091 0.01793 0.00000 0.01764 0.78129 - D140 2.84740 0.00089 0.01829 0.00000 0.01796 2.86536 - D141 -1.34790 0.00152 0.02488 0.00000 0.02461 -1.32329 - D142 -1.31238 -0.00032 0.01525 0.00000 0.01515 -1.29723 - D143 0.77137 -0.00034 0.01561 0.00000 0.01547 0.78684 - D144 2.85926 0.00029 0.02220 0.00000 0.02212 2.88137 - D145 2.86408 -0.00026 0.01591 0.00000 0.01590 2.87998 - D146 -1.33536 -0.00028 0.01627 0.00000 0.01622 -1.31914 - D147 0.75253 0.00035 0.02286 0.00000 0.02286 0.77539 - Item Value Threshold Converged? - Maximum Force 0.010732 0.000015 NO - RMS Force 0.001713 0.000010 NO - Maximum Displacement 0.112910 0.000060 NO - RMS Displacement 0.028003 0.000040 NO - Predicted change in Energy=-7.697071D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 20:03:58 2022, MaxMem= 6039797760 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.340043 42.119590 23.466867 - 2 8 0 37.041111 43.778805 23.219668 - 3 8 0 39.506260 43.696418 24.166190 - 4 6 0 37.668470 45.047949 23.432661 - 5 6 0 38.729746 44.863158 24.488307 - 6 6 0 35.988959 43.837347 22.249083 - 7 6 0 40.755446 43.622407 24.861341 - 8 1 0 38.094224 45.408007 22.503132 - 9 1 0 36.931302 45.784523 23.761501 - 10 1 0 39.369881 45.747623 24.511081 - 11 1 0 38.293567 44.717791 25.479855 - 12 1 0 36.440171 44.076909 21.274180 - 13 1 0 35.557242 42.840092 22.192099 - 14 1 0 35.226758 44.554120 22.551944 - 15 1 0 41.241586 42.697902 24.557361 - 16 1 0 41.375631 44.476716 24.586298 - 17 1 0 40.586879 43.622105 25.940153 - 18 8 0 39.680616 40.628552 24.133820 - 19 8 0 37.544908 41.601830 25.322836 - 20 6 0 39.221452 39.926627 25.293318 - 21 6 0 38.473978 40.906176 26.158895 - 22 6 0 40.616692 39.869628 23.361058 - 23 6 0 36.545020 42.311873 26.063500 - 24 1 0 38.575234 39.100652 24.979487 - 25 1 0 40.071428 39.521010 25.846172 - 26 1 0 37.938025 40.373840 26.947705 - 27 1 0 39.153553 41.630778 26.621096 - 28 1 0 41.523487 39.702495 23.943754 - 29 1 0 40.179451 38.909512 23.076363 - 30 1 0 40.853124 40.450415 22.473648 - 31 1 0 37.012733 43.055701 26.713358 - 32 1 0 35.894991 42.805481 25.345760 - 33 1 0 35.972360 41.607878 26.668040 - 34 8 0 37.143714 40.797736 22.377511 - 35 8 0 39.213505 42.163425 21.538087 - 36 6 0 37.743797 40.320856 21.171399 - 37 6 0 38.473430 41.467531 20.522148 - 38 6 0 36.183560 39.888165 22.928745 - 39 6 0 40.105149 43.110005 20.933643 - 40 1 0 38.432547 39.508376 21.422460 - 41 1 0 36.974158 39.936277 20.498576 - 42 1 0 39.160143 41.073232 19.769307 - 43 1 0 37.797136 42.172422 20.028899 - 44 1 0 35.345678 39.776046 22.238732 - 45 1 0 36.646189 38.914395 23.107541 - 46 1 0 35.836604 40.311666 23.868658 - 47 1 0 40.820675 42.583023 20.300759 - 48 1 0 39.527533 43.816707 20.327556 - 49 1 0 40.626448 43.634128 21.730247 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.121633 0.000000 - 3 O 2.082187 2.641903 0.000000 - 4 C 3.004574 1.431667 2.396284 0.000000 - 5 C 2.953366 2.374185 1.438060 1.508258 0.000000 - 6 C 3.156150 1.432650 4.008313 2.384779 3.684878 - 7 C 3.168152 4.063968 1.431495 3.688187 2.404595 - 8 H 3.435534 2.068035 2.772930 1.083943 2.154453 - 9 H 3.937396 2.080515 3.339815 1.092745 2.147454 - 10 H 3.913256 3.311670 2.084464 2.132448 1.092048 - 11 H 3.287085 2.749324 2.059015 2.165815 1.092955 - 12 H 3.499784 2.057892 4.231950 2.666585 4.023798 - 13 H 3.144541 2.034441 4.497230 3.297107 4.407964 - 14 H 4.056669 2.082990 4.653556 2.642251 4.014465 - 15 H 3.153184 4.538916 2.039952 4.422084 3.316993 - 16 H 4.002994 4.598132 2.068793 3.924313 2.675752 - 17 H 3.663737 4.471919 2.078510 4.103372 2.664022 - 18 O 2.113092 4.210316 3.072988 4.906265 4.354505 - 19 O 2.084452 3.068607 3.093870 3.932400 3.568829 - 20 C 2.986954 4.888066 3.944979 5.665840 5.025849 - 21 C 2.955897 4.352489 3.580773 5.023493 4.302789 - 22 C 3.202602 5.299664 4.065172 5.959208 5.455878 - 23 C 3.162528 3.238114 3.779642 3.958480 3.709895 - 24 H 3.384867 5.228348 4.759131 6.211702 5.785466 - 25 H 3.925736 5.848945 4.536054 6.492018 5.672958 - 26 H 3.914779 5.128012 4.608222 5.854527 5.179714 - 27 H 3.293919 4.543803 3.227668 4.903943 3.895727 - 28 H 4.025430 6.101828 4.479967 6.610315 5.893554 - 29 H 3.720284 5.794802 4.955338 6.641716 6.288174 - 30 H 3.176194 5.115288 3.900677 5.674421 5.295271 - 31 H 3.630118 3.567850 3.621638 3.893844 3.341540 - 32 H 3.158951 2.604078 3.902105 3.440035 3.606258 - 33 H 4.014385 4.212651 4.807255 5.017824 4.790747 - 34 O 2.089306 3.099440 4.145281 4.410558 4.847537 - 35 O 2.117793 3.186920 3.056582 3.781140 4.028198 - 36 C 2.976596 4.080022 4.844529 5.240648 5.710208 - 37 C 3.018997 3.830162 4.394737 4.683849 5.227466 - 38 C 3.149485 3.994636 5.203306 5.392797 5.802228 - 39 C 3.242490 3.880919 3.339447 3.992258 4.195344 - 40 H 3.317619 4.837625 5.120607 5.942356 6.177494 - 41 H 3.929790 4.708912 5.831089 5.934654 6.578313 - 42 H 3.929297 4.869847 5.131616 5.607462 6.067762 - 43 H 3.480971 3.651444 4.728725 4.457668 5.291138 - 44 H 3.995840 4.456322 6.032815 5.883348 6.510853 - 45 H 3.643012 4.881703 5.671727 6.226656 6.452558 - 46 H 3.114038 3.727343 5.001145 5.096882 5.428657 - 47 H 4.048771 4.922909 4.231890 5.081444 5.206396 - 48 H 3.761065 3.814189 3.840577 3.822794 4.363872 - 49 H 3.246124 3.885093 2.681888 3.694150 3.565795 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.439623 0.000000 - 8 H 2.638874 3.978897 0.000000 - 9 H 2.639491 4.528628 1.754322 0.000000 - 10 H 4.494043 2.561057 2.403019 2.551451 0.000000 - 11 H 4.065008 2.764647 3.062191 2.438529 1.776944 - 12 H 1.100645 5.629911 2.453169 3.056783 4.674614 - 13 H 1.088184 5.895608 3.623149 3.608426 5.326127 - 14 H 1.089238 6.063646 2.992302 2.425364 4.735836 - 15 H 5.849493 1.087863 4.633617 5.360892 3.578578 - 16 H 5.906573 1.090927 3.996813 4.705604 2.375689 - 17 H 5.900101 1.091902 4.606071 4.773449 2.835694 - 18 O 5.241845 3.263084 5.293296 5.855031 5.142351 - 19 O 4.106882 3.821422 4.768591 4.506573 4.601855 - 20 C 5.916934 4.024740 6.253104 6.473499 5.875195 - 21 C 5.482127 3.777123 5.811652 5.650276 5.192066 - 22 C 6.196386 4.043941 6.145936 6.980576 6.117836 - 23 C 4.145607 4.570599 4.966115 4.184221 4.711075 - 24 H 6.048158 5.021310 6.793117 6.990002 6.710670 - 25 H 6.945241 4.273082 7.052800 7.310118 6.406664 - 26 H 6.154006 4.779536 6.717251 6.359314 6.071647 - 27 H 5.830790 3.103126 5.687466 5.510833 4.631132 - 28 H 7.113362 4.098484 6.810881 7.623152 6.442318 - 29 H 6.521363 5.072406 6.848883 7.634504 7.033746 - 30 H 5.931428 3.971417 5.673634 6.744773 5.866137 - 31 H 4.646379 4.214146 4.942567 4.020766 4.201502 - 32 H 3.265423 4.952379 4.437376 3.529661 4.629012 - 33 H 4.949545 5.495489 6.024097 5.178020 5.773483 - 34 O 3.254104 5.214670 4.708912 5.179632 5.831751 - 35 O 3.702057 3.943378 3.565307 4.823315 4.659358 - 36 C 4.075116 5.795338 5.270239 6.100854 6.576277 - 37 C 3.843297 5.355342 4.426674 5.613197 5.918986 - 38 C 4.011964 6.211411 5.856658 6.001636 6.854902 - 39 C 4.382058 4.014007 3.433356 5.022264 4.505076 - 40 H 5.039287 5.843545 6.007326 6.864027 7.024698 - 41 H 4.387852 6.849775 5.934023 6.697051 7.457307 - 42 H 4.883240 5.913721 5.234525 6.565181 6.661707 - 43 H 3.312204 5.848637 4.084006 5.265858 5.945212 - 44 H 4.111944 7.137097 6.272431 6.398032 7.550994 - 45 H 5.040274 6.490546 6.680502 6.907069 7.488753 - 46 H 3.882868 6.011775 5.738833 5.582294 6.515089 - 47 H 5.358617 4.677979 4.501613 6.111756 5.463178 - 48 H 4.026685 4.701142 3.052826 4.733360 4.610334 - 49 H 4.670846 3.133773 3.186873 4.733318 3.711989 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.640421 0.000000 - 13 H 4.671463 1.775347 0.000000 - 14 H 4.243203 1.825592 1.782302 0.000000 - 15 H 3.690767 5.977836 6.158445 6.606467 0.000000 - 16 H 3.218024 5.957243 6.501106 6.477132 1.784092 - 17 H 2.582959 6.258861 6.321131 6.409330 1.787431 - 18 O 4.523007 5.528942 5.065906 6.144044 2.626447 - 19 O 3.208482 4.872174 3.909684 4.665585 3.930999 - 20 C 4.883750 6.412007 5.615360 6.699732 3.507498 - 21 C 3.875829 6.168498 5.289882 6.071411 3.665358 - 22 C 5.778486 6.284872 5.982321 7.186830 3.133811 - 23 C 3.030924 5.105285 4.030195 4.369956 4.947242 - 24 H 5.646411 6.561321 5.555288 6.844383 4.497536 - 25 H 5.504680 7.405765 6.689277 7.723662 3.622561 - 26 H 4.599011 6.938673 5.862279 6.644428 4.693456 - 27 H 3.401714 6.475764 5.831973 6.365819 3.123723 - 28 H 6.159966 7.218187 6.964832 8.069957 3.070578 - 29 H 6.562730 6.628127 6.131574 7.527668 4.203972 - 30 H 5.813700 5.836466 5.816889 6.964376 3.089330 - 31 H 2.434052 5.563754 4.754653 4.769941 4.760204 - 32 H 3.070518 4.300177 3.171885 3.362987 5.405481 - 33 H 4.058490 5.950521 4.660979 5.116494 5.779953 - 34 O 5.129671 3.530622 2.592777 4.220850 5.015469 - 35 O 4.786293 3.379712 3.775430 4.757887 3.676247 - 36 C 6.180459 3.977177 3.488467 5.114872 5.417528 - 37 C 5.930885 3.392425 3.629988 4.918128 5.045735 - 38 C 5.855388 4.510989 3.106251 4.777927 6.010876 - 39 C 5.151198 3.805645 4.726523 5.338827 3.820032 - 40 H 6.604526 4.986285 4.467667 6.083778 5.281229 - 41 H 7.029712 4.246356 3.647988 5.347355 6.504710 - 42 H 6.829650 4.322611 4.687495 5.944003 5.467852 - 43 H 6.036411 2.649368 3.184704 4.317996 5.713784 - 44 H 6.604223 4.541553 3.071695 4.789805 6.976748 - 45 H 6.482371 5.482263 4.175516 5.842086 6.126547 - 46 H 5.295900 4.612231 3.046610 4.483756 5.948299 - 47 H 6.145449 4.729488 5.598838 6.343893 4.278904 - 48 H 5.374087 3.239692 4.493718 4.897790 4.699037 - 49 H 4.547111 4.234261 5.151762 5.538794 3.040968 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784773 0.000000 - 18 O 4.229206 3.611857 0.000000 - 19 O 4.845812 3.703535 2.631023 0.000000 - 20 C 5.083668 3.992411 1.431072 2.370227 0.000000 - 21 C 4.862243 3.447966 2.373601 1.430419 1.505807 - 22 C 4.827263 4.553428 1.431560 4.035462 2.384025 - 23 C 5.495769 4.250711 4.048357 1.432661 3.666860 - 24 H 6.074445 5.041144 2.066761 2.726784 1.094679 - 25 H 5.277049 4.134429 2.076423 3.314663 1.092077 - 26 H 5.850382 4.310778 3.319556 2.074295 2.141069 - 27 H 4.144563 2.546270 2.732910 2.067379 2.161419 - 28 H 4.819535 4.497354 2.071202 4.619354 2.677859 - 29 H 5.891053 5.529541 2.078977 4.385890 2.620530 - 30 H 4.576834 4.706078 2.040264 4.515299 3.299583 - 31 H 5.057524 3.700429 4.434261 2.080985 4.084856 - 32 H 5.779899 4.799374 4.531974 2.042432 4.399533 - 33 H 6.462137 5.087308 4.597012 2.069424 3.908076 - 34 O 6.026836 5.703057 3.090164 3.079361 3.684800 - 35 O 4.395190 4.836537 3.051533 4.174198 4.370937 - 36 C 6.490218 6.459286 3.552728 4.349124 4.396487 - 37 C 5.830547 6.201906 3.899405 4.891503 5.069318 - 38 C 7.124597 6.511536 3.772238 3.243700 3.849866 - 39 C 4.101696 5.055636 4.071728 5.300419 5.470062 - 40 H 6.584529 6.478693 3.188094 4.514797 3.972512 - 41 H 7.529809 7.499856 4.584665 5.135495 5.295278 - 42 H 6.300436 6.827274 4.417873 5.807761 5.642088 - 43 H 6.235807 6.695310 4.772987 5.330569 5.897998 - 44 H 7.997981 7.480833 4.807267 4.204973 4.937083 - 45 H 7.449413 6.761306 3.633088 3.596879 3.526218 - 46 H 6.967314 6.149407 3.866155 2.587945 3.692574 - 47 H 4.718039 5.739087 4.451073 6.075743 5.877041 - 48 H 4.689133 5.715010 4.967435 5.812857 6.315473 - 49 H 3.070547 4.210110 3.962985 5.151002 5.330577 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.673356 0.000000 - 23 C 2.388715 5.463173 0.000000 - 24 H 2.158975 2.716282 3.950796 0.000000 - 25 H 2.137364 2.568002 4.502410 1.779449 0.000000 - 26 H 1.092176 4.504833 2.545241 2.429182 2.547960 - 27 H 1.095673 3.983752 2.753043 3.070972 2.427781 - 28 H 3.956666 1.090754 6.007271 3.182319 2.400126 - 29 H 4.049358 1.092727 5.805870 2.496383 2.838563 - 30 H 4.410113 1.086605 5.908622 3.645528 3.584517 - 31 H 2.657654 5.863233 1.092863 4.592399 4.754121 - 32 H 3.304501 5.903621 1.086894 4.587333 5.336740 - 33 H 2.647585 5.960492 1.090420 3.989029 4.672563 - 34 O 4.010015 3.726973 4.029585 3.420471 4.715203 - 35 O 4.845559 3.248640 5.255683 4.650936 5.126205 - 36 C 5.074532 3.640294 5.416074 4.084326 5.283097 - 37 C 5.664630 3.899523 5.927753 5.047807 5.889633 - 38 C 4.088548 4.454200 3.978907 3.247433 4.874597 - 39 C 5.900918 4.080939 6.294995 5.897830 6.083992 - 40 H 4.938560 2.942645 5.741220 3.583161 4.717555 - 41 H 5.935434 4.633174 6.065970 4.831177 6.193731 - 42 H 6.428496 4.058432 6.927479 5.601711 6.337832 - 43 H 6.295899 4.935184 6.164710 5.877885 6.785503 - 44 H 5.141121 5.389987 4.743172 4.289280 5.950746 - 45 H 4.076612 4.091654 4.504529 2.694455 4.427228 - 46 H 3.543214 4.827245 3.052870 3.193836 4.740193 - 47 H 6.529668 4.095065 7.180803 6.249753 6.378785 - 48 H 6.601946 5.095865 6.637843 6.692422 7.014553 - 49 H 5.629190 4.102573 6.097827 5.942848 5.845222 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778784 0.000000 - 28 H 4.725459 4.062392 0.000000 - 29 H 4.706966 4.585072 1.785391 0.000000 - 30 H 5.340491 4.634990 1.780444 1.786472 0.000000 - 31 H 2.846658 2.573330 6.265908 6.359773 6.285798 - 32 H 3.557119 3.691157 6.578307 6.219754 6.195035 - 33 H 2.337713 3.181621 6.470489 6.154749 6.538693 - 34 O 4.658034 4.768797 4.778606 3.642730 3.726875 - 35 O 5.838957 5.111193 4.144807 3.726566 2.549123 - 36 C 5.779813 5.779490 4.728041 3.398998 3.373507 - 37 C 6.539923 6.138924 4.911780 3.997247 3.241268 - 38 C 4.412036 5.048862 5.438707 4.116636 4.725258 - 39 C 6.953557 5.953215 4.762727 4.716027 3.162989 - 40 H 5.614438 5.661295 3.993559 2.479054 2.802076 - 41 H 6.535423 6.716126 5.711418 4.239473 4.383106 - 42 H 7.315197 6.874439 4.989019 4.081334 3.250776 - 43 H 7.150148 6.752059 5.942417 5.060537 4.275648 - 44 H 5.408515 6.094674 6.409199 4.981753 5.553550 - 45 H 4.306469 5.100067 5.010827 3.533403 4.523216 - 46 H 3.728319 4.507563 5.719909 4.631855 5.208721 - 47 H 7.574434 6.605508 4.697105 4.648638 3.044753 - 48 H 7.629301 6.672841 5.829877 5.662287 4.206522 - 49 H 6.714087 5.486642 4.600221 4.932933 3.277202 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783895 0.000000 - 33 H 1.783429 1.785683 0.000000 - 34 O 4.890310 3.794846 4.520735 0.000000 - 35 O 5.694118 5.091478 6.093445 2.617971 0.000000 - 36 C 6.223113 5.197763 5.916712 1.429062 2.385280 - 37 C 6.556447 5.630781 6.636795 2.378896 1.436702 - 38 C 5.004408 3.799470 4.121207 1.432855 4.036249 - 39 C 6.555233 6.106140 7.226315 4.025101 1.434013 - 40 H 6.526330 5.718600 6.162511 2.058072 2.769937 - 41 H 6.953834 5.735166 6.469941 2.073948 3.324974 - 42 H 7.534016 6.690197 7.618420 3.308264 2.078449 - 43 H 6.788038 5.682247 6.908452 2.798696 2.069742 - 44 H 5.792882 4.374111 4.833954 2.072690 4.598975 - 45 H 5.503334 4.551316 4.515092 2.080252 4.428374 - 46 H 4.123752 2.899027 3.087902 2.041646 4.501559 - 47 H 7.472970 7.054353 8.062217 4.584779 2.071241 - 48 H 6.905202 6.276967 7.597363 4.358795 2.073003 - 49 H 6.182630 6.012095 7.081527 4.538007 2.048487 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.506239 0.000000 - 38 C 2.389524 3.678262 0.000000 - 39 C 3.662221 2.351500 5.453397 0.000000 - 40 H 1.094318 2.156507 2.733327 4.001033 0.000000 - 41 H 1.092216 2.143155 2.555989 4.479390 1.778639 - 42 H 2.130251 1.092619 4.499609 2.529260 2.389787 - 43 H 2.176338 1.094321 4.028717 2.650386 3.072929 - 44 H 2.680857 3.948495 1.091208 5.955762 3.204170 - 45 H 2.632778 4.067133 1.092804 5.856054 2.526536 - 46 H 3.303433 4.414522 1.087734 5.887740 3.656238 - 47 H 3.916962 2.608236 5.972555 1.090977 4.051521 - 48 H 4.014319 2.582174 5.777697 1.095633 4.578157 - 49 H 4.427161 3.284681 5.933624 1.086754 4.682922 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.569637 0.000000 - 43 H 2.428628 1.770140 0.000000 - 44 H 2.388674 4.725558 4.078679 0.000000 - 45 H 2.821082 4.703652 4.627899 1.785665 0.000000 - 46 H 3.576646 5.332032 4.695726 1.784532 1.785242 - 47 H 4.673339 2.306356 3.063379 6.450617 6.226009 - 48 H 4.648301 2.823698 2.405648 6.121065 6.329543 - 49 H 5.341380 3.543095 3.610565 6.559717 6.325763 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.536813 0.000000 - 48 H 6.200618 1.787431 0.000000 - 49 H 6.209200 1.784931 1.791227 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3665685 0.3603228 0.3147818 - Leave Link 202 at Wed May 18 20:03:58 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2035.7210647626 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2939 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.89D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 237 - GePol: Fraction of low-weight points (<1% of avg) = 8.06% - GePol: Cavity surface area = 370.110 Ang**2 - GePol: Cavity volume = 440.826 Ang**3 - Leave Link 301 at Wed May 18 20:03:58 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50941 LenP2D= 108135. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.25D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 853 853 853 853 853 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 20:03:59 2022, MaxMem= 6039797760 cpu: 38.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 20:03:59 2022, MaxMem= 6039797760 cpu: 4.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.113153 0.003919 -0.179357 - Rot= 0.999999 -0.001201 -0.000030 -0.000805 Ang= -0.17 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.041368 -0.004929 0.071625 - Rot= 1.000000 0.000496 0.000031 0.000309 Ang= 0.07 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 7.08D-01 - Max alpha theta= 3.578 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 20:04:01 2022, MaxMem= 6039797760 cpu: 38.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25913163. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1569. - Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2359 1734. - Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 827. - Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 669 512. - E= -1126.64058535625 - DIIS: error= 9.65D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64058535625 IErMin= 1 ErrMin= 9.65D-05 - ErrMax= 9.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 35.192 Goal= None Shift= 0.000 - RMSDP=1.66D-05 MaxDP=8.59D-04 OVMax= 5.98D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.66D-05 CP: 1.00D+00 - E= -1126.64059900005 Delta-E= -0.000013643801 Rises=F Damp=F - DIIS: error= 4.03D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64059900005 IErMin= 2 ErrMin= 4.03D-05 - ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 1.80D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D+00 0.835D+00 - Coeff: 0.165D+00 0.835D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=1.84D-04 DE=-1.36D-05 OVMax= 2.50D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.50D-06 CP: 1.00D+00 1.06D+00 - E= -1126.64060016940 Delta-E= -0.000001169351 Rises=F Damp=F - DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64060016940 IErMin= 2 ErrMin= 4.03D-05 - ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 2.65D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-01 0.428D+00 0.600D+00 - Coeff: -0.274D-01 0.428D+00 0.600D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.17D-06 MaxDP=9.16D-05 DE=-1.17D-06 OVMax= 1.24D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 8.52D-07 CP: 1.00D+00 1.11D+00 8.76D-01 - E= -1126.64060119582 Delta-E= -0.000001026421 Rises=F Damp=F - DIIS: error= 3.44D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64060119582 IErMin= 4 ErrMin= 3.44D-06 - ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 1.53D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-01 0.436D-01 0.118D+00 0.853D+00 - Coeff: -0.138D-01 0.436D-01 0.118D+00 0.853D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.91D-07 MaxDP=2.37D-05 DE=-1.03D-06 OVMax= 3.33D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.46D-07 CP: 1.00D+00 1.12D+00 9.29D-01 1.22D+00 - E= -1126.64060122388 Delta-E= -0.000000028063 Rises=F Damp=F - DIIS: error= 9.06D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64060122388 IErMin= 5 ErrMin= 9.06D-07 - ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.809D-03-0.378D-01-0.430D-01 0.144D+00 0.936D+00 - Coeff: 0.809D-03-0.378D-01-0.430D-01 0.144D+00 0.936D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=1.18D-05 DE=-2.81D-08 OVMax= 1.73D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.29D-08 CP: 1.00D+00 1.12D+00 9.63D-01 1.36D+00 1.26D+00 - E= -1126.64060122798 Delta-E= -0.000000004100 Rises=F Damp=F - DIIS: error= 4.12D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64060122798 IErMin= 6 ErrMin= 4.12D-07 - ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 2.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-02-0.165D-01-0.233D-01-0.112D-01 0.318D+00 0.732D+00 - Coeff: 0.122D-02-0.165D-01-0.233D-01-0.112D-01 0.318D+00 0.732D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.88D-08 MaxDP=2.99D-06 DE=-4.10D-09 OVMax= 4.84D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.26D-08 CP: 1.00D+00 1.12D+00 9.71D-01 1.40D+00 1.36D+00 - CP: 1.19D+00 - E= -1126.64060122840 Delta-E= -0.000000000411 Rises=F Damp=F - DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64060122840 IErMin= 7 ErrMin= 1.57D-07 - ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 3.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.280D-03-0.109D-02-0.242D-02-0.169D-01-0.142D-01 0.213D+00 - Coeff-Com: 0.821D+00 - Coeff: 0.280D-03-0.109D-02-0.242D-02-0.169D-01-0.142D-01 0.213D+00 - Coeff: 0.821D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.03D-08 MaxDP=1.16D-06 DE=-4.11D-10 OVMax= 2.24D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.63D-09 CP: 1.00D+00 1.12D+00 9.73D-01 1.41D+00 1.40D+00 - CP: 1.34D+00 1.15D+00 - E= -1126.64060122838 Delta-E= 0.000000000012 Rises=F Damp=F - DIIS: error= 6.12D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 7 EnMin= -1126.64060122840 IErMin= 8 ErrMin= 6.12D-08 - ErrMax= 6.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 3.70D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.383D-04 0.176D-02 0.212D-02-0.507D-02-0.495D-01-0.124D-01 - Coeff-Com: 0.342D+00 0.721D+00 - Coeff: -0.383D-04 0.176D-02 0.212D-02-0.507D-02-0.495D-01-0.124D-01 - Coeff: 0.342D+00 0.721D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=6.93D-09 MaxDP=3.91D-07 DE= 1.16D-11 OVMax= 8.11D-07 - - Error on total polarization charges = 0.03791 - SCF Done: E(RwB97X) = -1126.64060123 A.U. after 8 cycles - NFock= 8 Conv=0.69D-08 -V/T= 2.0043 - KE= 1.121815833586D+03 PE=-6.673133625487D+03 EE= 2.388956125911D+03 - Leave Link 502 at Wed May 18 20:09:31 2022, MaxMem= 6039797760 cpu: 9202.9 elap: 330.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50941 LenP2D= 108135. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 221 - Leave Link 701 at Wed May 18 20:09:36 2022, MaxMem= 6039797760 cpu: 136.6 elap: 5.0 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 20:09:36 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 20:12:49 2022, MaxMem= 6039797760 cpu: 5396.9 elap: 193.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45038105D+02 1.59096650D+02 8.86668519D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.001527589 0.000925462 -0.003368770 - 2 8 0.000998847 0.001237938 0.002189477 - 3 8 -0.003199975 0.003356873 -0.003408427 - 4 6 -0.001268962 -0.003738569 0.004996686 - 5 6 0.002100795 -0.000581229 0.002149523 - 6 6 0.007528511 -0.006993713 -0.005832664 - 7 6 -0.000411719 0.001346053 -0.000161633 - 8 1 0.003888454 -0.000453260 -0.006823918 - 9 1 -0.000215318 -0.001235262 0.002188539 - 10 1 0.000966206 -0.000735351 0.000075889 - 11 1 -0.000499473 0.001262072 0.000187232 - 12 1 -0.006419319 0.003200329 0.002447087 - 13 1 -0.001182036 0.000570873 0.000721600 - 14 1 0.001358362 0.002015424 -0.001401814 - 15 1 -0.000254303 0.000299326 0.000293560 - 16 1 -0.000006934 -0.000184324 0.000112863 - 17 1 0.000164848 -0.000219685 0.000361574 - 18 8 -0.000531990 -0.000068197 0.000739956 - 19 8 -0.001498238 0.000014358 0.000411962 - 20 6 -0.000003278 -0.000124766 0.000324378 - 21 6 0.000931920 0.000393250 0.000298259 - 22 6 0.000238366 0.000476793 0.000484069 - 23 6 0.000121810 -0.000212887 0.000407170 - 24 1 -0.000054264 0.000164697 -0.000263228 - 25 1 0.000148031 -0.000025227 -0.000077189 - 26 1 -0.000053584 -0.000308900 -0.000302268 - 27 1 -0.000498206 -0.000278271 -0.000126200 - 28 1 -0.000060476 -0.000222190 0.000311179 - 29 1 0.000175989 0.000121457 0.000176260 - 30 1 0.000179247 -0.000175512 -0.000128319 - 31 1 -0.000076261 -0.000483237 0.000121823 - 32 1 -0.000148966 0.000105669 0.000299746 - 33 1 -0.000054305 -0.000119861 -0.000227076 - 34 8 -0.001695432 0.000993228 0.001030901 - 35 8 -0.001728199 -0.001572074 -0.007009225 - 36 6 0.000002573 -0.000885132 0.001139408 - 37 6 0.000215122 -0.000233805 0.001608291 - 38 6 -0.000012783 -0.000042372 -0.000073928 - 39 6 -0.001565537 0.002331338 0.002744645 - 40 1 -0.000523492 -0.000478633 -0.000607658 - 41 1 0.000202169 0.000410201 0.000060669 - 42 1 0.000597040 0.000150354 0.000323386 - 43 1 -0.001132184 -0.000794761 0.001966082 - 44 1 0.000416726 0.000201275 -0.000116687 - 45 1 -0.000011593 0.000291562 0.000023494 - 46 1 0.000266590 -0.000240094 -0.000543201 - 47 1 0.000145714 0.000076863 0.000258055 - 48 1 0.001258230 0.000147227 0.001649873 - 49 1 -0.000326314 0.000314692 0.000368572 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007528511 RMS 0.001817119 - Leave Link 716 at Wed May 18 20:12:50 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008090382 RMS 0.001317433 - Search for a local minimum. - Step number 9 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .13174D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 6 5 7 8 - 4 9 - ITU= 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -34.94396 0.00000 0.00025 0.00032 0.00067 - Eigenvalues --- 0.00163 0.00229 0.00246 0.00331 0.00383 - Eigenvalues --- 0.00441 0.00522 0.00619 0.00640 0.00737 - Eigenvalues --- 0.00888 0.01089 0.01147 0.01673 0.02074 - Eigenvalues --- 0.02211 0.02383 0.02505 0.02849 0.03047 - Eigenvalues --- 0.03471 0.03571 0.03993 0.04194 0.04429 - Eigenvalues --- 0.04537 0.04657 0.04746 0.05037 0.05106 - Eigenvalues --- 0.05285 0.05484 0.05668 0.06017 0.06070 - Eigenvalues --- 0.06164 0.06226 0.06243 0.06276 0.06323 - Eigenvalues --- 0.06352 0.06390 0.06473 0.06538 0.06588 - Eigenvalues --- 0.06614 0.06964 0.07324 0.07552 0.07990 - Eigenvalues --- 0.08166 0.08265 0.08340 0.08408 0.08632 - Eigenvalues --- 0.08913 0.09095 0.09908 0.10894 0.11370 - Eigenvalues --- 0.11885 0.11984 0.12136 0.12469 0.12987 - Eigenvalues --- 0.13402 0.13451 0.13571 0.13601 0.14107 - Eigenvalues --- 0.15590 0.16909 0.17667 0.17923 0.18309 - Eigenvalues --- 0.18629 0.18732 0.18895 0.19058 0.19140 - Eigenvalues --- 0.19285 0.19528 0.19799 0.20090 0.21039 - Eigenvalues --- 0.22537 0.24463 0.25040 0.25664 0.27794 - Eigenvalues --- 0.28176 0.28344 0.29948 0.30592 0.31053 - Eigenvalues --- 0.32031 0.32288 0.32696 0.33537 0.33934 - Eigenvalues --- 0.34006 0.34019 0.34098 0.34175 0.34244 - Eigenvalues --- 0.34293 0.34340 0.34400 0.34463 0.34498 - Eigenvalues --- 0.34550 0.34639 0.34664 0.34721 0.35019 - Eigenvalues --- 0.35084 0.35338 0.35466 0.35546 0.35637 - Eigenvalues --- 0.35700 0.35763 0.35966 0.36076 0.36254 - Eigenvalues --- 0.36347 0.37085 0.37620 0.37880 0.38089 - Eigenvalues --- 0.55049 3.30695 5.19458 7.06069 20.97036 - Eigenvalues --- 141.34668 - Eigenvalue 1 is -3.49D+01 should be greater than 0.000000 Eigenvector: - A98 R40 A89 A78 A76 - 1 -0.52089 -0.32056 0.24545 -0.23658 0.22959 - D132 A100 A85 D129 A31 - 1 0.22409 0.17989 -0.17066 0.16688 -0.15668 - RFO step: Lambda=-3.49439586D+01 EMin=-3.49439575D+01 - I= 1 Eig= -3.49D+01 Dot1= -2.33D-03 - I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 2.33D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 4.83D-04. - Skip linear search -- no minimum in search direction. - Maximum step size ( 0.150) exceeded in Quadratic search. - -- Step size not scaled. - Iteration 1 RMS(Cart)= 0.05575816 RMS(Int)= 0.00281776 - Iteration 2 RMS(Cart)= 0.00299512 RMS(Int)= 0.00034382 - Iteration 3 RMS(Cart)= 0.00001575 RMS(Int)= 0.00034368 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034368 - ITry= 1 IFail=0 DXMaxC= 5.49D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.00931 -0.00364 0.00000 0.02228 0.02229 4.03159 - R2 3.93476 0.00094 0.00000 -0.00418 -0.00419 3.93057 - R3 3.99317 0.00078 0.00000 -0.00133 -0.00131 3.99186 - R4 3.93904 0.00205 0.00000 0.00744 0.00746 3.94650 - R5 3.94822 -0.00045 0.00000 -0.01722 -0.01777 3.93045 - R6 4.00205 -0.00305 0.00000 0.03368 0.03423 4.03628 - R7 2.70546 -0.00150 0.00000 0.00021 0.00022 2.70568 - R8 2.70732 0.00175 0.00000 0.03569 0.03569 2.74301 - R9 2.71754 -0.00432 0.00000 -0.01458 -0.01460 2.70294 - R10 2.70513 -0.00022 0.00000 0.00120 0.00120 2.70633 - R11 2.85019 -0.00102 0.00000 0.00394 0.00395 2.85415 - R12 2.04836 0.00722 0.00000 0.02524 0.02524 2.07360 - R13 2.06499 -0.00002 0.00000 0.00087 0.00087 2.06586 - R14 2.06367 -0.00003 0.00000 -0.00080 -0.00080 2.06287 - R15 2.06539 0.00020 0.00000 0.00070 0.00070 2.06608 - R16 2.07992 -0.00412 0.00000 0.00357 0.00357 2.08349 - R17 2.05637 -0.00009 0.00000 -0.00042 -0.00042 2.05595 - R18 2.05836 -0.00001 0.00000 0.00031 0.00031 2.05867 - R19 2.05576 -0.00045 0.00000 0.00044 0.00044 2.05620 - R20 2.06155 -0.00017 0.00000 -0.00143 -0.00143 2.06012 - R21 2.06340 0.00032 0.00000 0.00172 0.00172 2.06512 - R22 2.70433 -0.00046 0.00000 -0.00175 -0.00176 2.70257 - R23 2.70526 -0.00019 0.00000 0.00305 0.00305 2.70831 - R24 2.70310 0.00019 0.00000 0.00317 0.00316 2.70626 - R25 2.70734 0.00005 0.00000 -0.00168 -0.00168 2.70566 - R26 2.84556 -0.00077 0.00000 -0.00094 -0.00098 2.84459 - R27 2.06864 -0.00002 0.00000 0.00132 0.00132 2.06996 - R28 2.06373 0.00009 0.00000 -0.00053 -0.00053 2.06320 - R29 2.06391 -0.00005 0.00000 0.00082 0.00082 2.06473 - R30 2.07052 -0.00054 0.00000 -0.00115 -0.00115 2.06937 - R31 2.06123 0.00015 0.00000 -0.00029 -0.00029 2.06094 - R32 2.06496 -0.00023 0.00000 -0.00053 -0.00053 2.06443 - R33 2.05339 0.00006 0.00000 0.00121 0.00121 2.05460 - R34 2.06521 -0.00028 0.00000 -0.00225 -0.00225 2.06296 - R35 2.05393 -0.00007 0.00000 0.00047 0.00047 2.05441 - R36 2.06060 -0.00002 0.00000 0.00156 0.00156 2.06216 - R37 2.70054 -0.00013 0.00000 -0.04138 -0.04184 2.65870 - R38 2.70770 -0.00083 0.00000 -0.00294 -0.00294 2.70477 - R39 2.71497 -0.00162 0.00000 0.04175 0.04242 2.75739 - R40 2.70989 -0.00053 0.00000 0.12021 0.12021 2.83010 - R41 2.84638 0.00050 0.00000 -0.03923 -0.03946 2.80692 - R42 2.06796 -0.00012 0.00000 -0.00011 -0.00011 2.06785 - R43 2.06399 -0.00032 0.00000 -0.00007 -0.00007 2.06392 - R44 2.06475 0.00009 0.00000 0.00053 0.00053 2.06528 - R45 2.06797 -0.00069 0.00000 -0.04544 -0.04544 2.02253 - R46 2.06208 -0.00027 0.00000 0.00150 0.00150 2.06358 - R47 2.06510 -0.00026 0.00000 0.00053 0.00053 2.06563 - R48 2.05552 -0.00064 0.00000 -0.00145 -0.00145 2.05407 - R49 2.06165 -0.00010 0.00000 -0.00098 -0.00098 2.06066 - R50 2.07045 -0.00147 0.00000 0.01593 0.01593 2.08638 - R51 2.05367 0.00026 0.00000 0.00228 0.00228 2.05595 - A1 1.35902 -0.00073 0.00000 0.00076 0.00076 1.35977 - A2 1.63529 0.00145 0.00000 0.00546 0.00548 1.64077 - A3 1.65436 -0.00008 0.00000 0.00703 0.00699 1.66136 - A4 1.70137 -0.00275 0.00000 0.00174 0.00154 1.70291 - A5 1.64389 0.00001 0.00000 0.00138 0.00140 1.64529 - A6 1.67369 0.00142 0.00000 0.00500 0.00501 1.67870 - A7 1.63004 -0.00120 0.00000 0.00005 -0.00001 1.63002 - A8 1.35482 -0.00036 0.00000 0.00055 0.00051 1.35533 - A9 1.65229 0.00069 0.00000 -0.01370 -0.01360 1.63869 - A10 1.61121 0.00184 0.00000 -0.00742 -0.00721 1.60400 - A11 1.65958 -0.00085 0.00000 -0.03208 -0.03210 1.62749 - A12 1.34323 0.00052 0.00000 0.02630 0.02631 1.36955 - A13 1.99068 -0.00140 0.00000 -0.01404 -0.01404 1.97664 - A14 2.16581 0.00017 0.00000 0.02543 0.02543 2.19124 - A15 1.96751 0.00096 0.00000 -0.00639 -0.00639 1.96112 - A16 1.96840 0.00211 0.00000 0.00665 0.00664 1.97504 - A17 2.23028 0.00047 0.00000 -0.00667 -0.00667 2.22361 - A18 1.98709 -0.00252 0.00000 -0.00085 -0.00083 1.98626 - A19 1.87953 0.00330 0.00000 0.00962 0.00965 1.88918 - A20 1.91665 -0.00224 0.00000 -0.00511 -0.00514 1.91151 - A21 1.92484 -0.00072 0.00000 -0.00232 -0.00230 1.92254 - A22 1.94392 -0.00047 0.00000 0.00236 0.00236 1.94628 - A23 1.92478 -0.00208 0.00000 -0.01048 -0.01048 1.91430 - A24 1.87458 0.00212 0.00000 0.00567 0.00567 1.88025 - A25 1.89925 -0.00366 0.00000 -0.00340 -0.00341 1.89584 - A26 1.92331 -0.00008 0.00000 -0.00293 -0.00292 1.92039 - A27 1.88683 0.00230 0.00000 0.00396 0.00396 1.89078 - A28 1.90480 0.00180 0.00000 0.00573 0.00572 1.91052 - A29 1.95030 0.00032 0.00000 -0.00189 -0.00187 1.94843 - A30 1.89941 -0.00069 0.00000 -0.00158 -0.00158 1.89783 - A31 1.88378 0.00703 0.00000 0.05875 0.05868 1.94246 - A32 1.86439 0.00089 0.00000 -0.00521 -0.00541 1.85897 - A33 1.93096 -0.00246 0.00000 -0.01572 -0.01573 1.91523 - A34 1.89202 -0.00011 0.00000 -0.00850 -0.00879 1.88323 - A35 1.97134 -0.00495 0.00000 -0.02643 -0.02634 1.94501 - A36 1.91772 0.00005 0.00000 -0.00096 -0.00109 1.91663 - A37 1.87361 -0.00007 0.00000 0.00076 0.00076 1.87437 - A38 1.91046 0.00018 0.00000 0.00291 0.00291 1.91337 - A39 1.92313 0.00030 0.00000 -0.00216 -0.00216 1.92096 - A40 1.91879 -0.00003 0.00000 -0.00009 -0.00009 1.91870 - A41 1.92286 -0.00027 0.00000 -0.00079 -0.00079 1.92206 - A42 1.91461 -0.00011 0.00000 -0.00057 -0.00057 1.91404 - A43 1.98043 0.00026 0.00000 0.00046 0.00049 1.98093 - A44 2.23767 0.00119 0.00000 -0.00177 -0.00179 2.23588 - A45 1.96832 -0.00139 0.00000 0.00026 0.00024 1.96857 - A46 1.97518 -0.00033 0.00000 -0.00246 -0.00243 1.97275 - A47 2.21861 0.00197 0.00000 0.00895 0.00894 2.22755 - A48 1.97378 -0.00152 0.00000 -0.00466 -0.00469 1.96910 - A49 1.88172 0.00039 0.00000 0.00358 0.00356 1.88528 - A50 1.90415 -0.00038 0.00000 -0.00259 -0.00259 1.90156 - A51 1.92050 -0.00008 0.00000 -0.00044 -0.00045 1.92006 - A52 1.94185 -0.00001 0.00000 -0.00268 -0.00267 1.93918 - A53 1.91448 -0.00003 0.00000 0.00220 0.00220 1.91668 - A54 1.90111 0.00012 0.00000 -0.00007 -0.00007 1.90104 - A55 1.87842 0.00037 0.00000 -0.00025 -0.00025 1.87817 - A56 1.91819 -0.00001 0.00000 0.00036 0.00036 1.91856 - A57 1.90475 -0.00023 0.00000 0.00044 0.00044 1.90520 - A58 1.91951 -0.00037 0.00000 -0.00205 -0.00205 1.91746 - A59 1.94422 0.00010 0.00000 0.00114 0.00114 1.94536 - A60 1.89867 0.00014 0.00000 0.00036 0.00036 1.89903 - A61 1.91396 -0.00033 0.00000 0.00015 0.00015 1.91411 - A62 1.92282 -0.00002 0.00000 0.00204 0.00204 1.92486 - A63 1.87525 0.00054 0.00000 -0.00021 -0.00021 1.87503 - A64 1.91474 -0.00012 0.00000 -0.00058 -0.00058 1.91416 - A65 1.91483 0.00004 0.00000 -0.00033 -0.00033 1.91451 - A66 1.92189 -0.00010 0.00000 -0.00106 -0.00106 1.92082 - A67 1.92416 -0.00007 0.00000 0.00182 0.00182 1.92598 - A68 1.87663 0.00063 0.00000 0.00073 0.00072 1.87735 - A69 1.91047 -0.00039 0.00000 -0.00327 -0.00327 1.90720 - A70 1.91721 -0.00000 0.00000 0.00093 0.00093 1.91814 - A71 1.91188 0.00000 0.00000 0.00003 0.00003 1.91191 - A72 1.92328 -0.00017 0.00000 -0.00024 -0.00024 1.92304 - A73 1.99406 -0.00025 0.00000 0.00630 0.00583 1.99989 - A74 2.19534 0.00076 0.00000 0.01089 0.01149 2.20683 - A75 1.97604 -0.00041 0.00000 -0.01700 -0.01705 1.95899 - A76 2.00594 -0.00048 0.00000 -0.08610 -0.08524 1.92069 - A77 2.28365 -0.00800 0.00000 0.00547 0.00520 2.28885 - A78 1.91980 0.00809 0.00000 0.08872 0.08819 2.00799 - A79 1.88932 -0.00178 0.00000 -0.01785 -0.01840 1.87091 - A80 1.89486 0.00113 0.00000 0.01892 0.01949 1.91434 - A81 1.91932 0.00016 0.00000 -0.00506 -0.00531 1.91401 - A82 1.93824 0.00100 0.00000 0.00213 0.00180 1.94004 - A83 1.92183 -0.00007 0.00000 0.00413 0.00472 1.92655 - A84 1.90012 -0.00043 0.00000 -0.00215 -0.00223 1.89789 - A85 1.88964 0.00137 0.00000 0.06400 0.06463 1.95427 - A86 1.91588 -0.00093 0.00000 -0.02673 -0.02669 1.88919 - A87 1.90189 0.00008 0.00000 0.02752 0.02967 1.93156 - A88 1.90363 0.00070 0.00000 -0.01758 -0.01788 1.88575 - A89 1.96632 -0.00221 0.00000 -0.09205 -0.09269 1.87363 - A90 1.88631 0.00097 0.00000 0.04439 0.04297 1.92928 - A91 1.91398 -0.00053 0.00000 -0.00346 -0.00347 1.91052 - A92 1.92294 -0.00004 0.00000 -0.00204 -0.00204 1.92090 - A93 1.87446 0.00005 0.00000 0.00309 0.00310 1.87756 - A94 1.91449 0.00024 0.00000 0.00045 0.00044 1.91493 - A95 1.91929 0.00025 0.00000 0.00051 0.00051 1.91981 - A96 1.91834 0.00002 0.00000 0.00147 0.00147 1.91981 - A97 1.91078 0.00028 0.00000 -0.03353 -0.03441 1.87637 - A98 1.90831 0.00114 0.00000 0.19533 0.19433 2.10264 - A99 1.88351 -0.00085 0.00000 -0.03045 -0.03187 1.85164 - A100 1.91392 0.00016 0.00000 -0.06746 -0.06802 1.84590 - A101 1.92152 0.00012 0.00000 -0.00649 -0.00774 1.91378 - A102 1.92549 -0.00085 0.00000 -0.05469 -0.05605 1.86944 - A103 3.00290 -0.00072 0.00000 0.00214 0.00216 3.00506 - A104 3.01338 -0.00080 0.00000 0.00779 0.00775 3.02113 - A105 3.33667 -0.00131 0.00000 0.00720 0.00702 3.34369 - A106 2.97569 0.00083 0.00000 0.00557 0.00555 2.98124 - A107 2.95535 -0.00039 0.00000 0.02726 0.02726 2.98262 - A108 3.26596 0.00037 0.00000 0.00379 0.00377 3.26973 - D1 0.16207 -0.00043 0.00000 -0.00071 -0.00072 0.16135 - D2 2.68235 -0.00063 0.00000 0.00435 0.00433 2.68668 - D3 1.82438 0.00069 0.00000 0.00330 0.00330 1.82768 - D4 -1.93852 0.00049 0.00000 0.00836 0.00834 -1.93017 - D5 -2.79329 -0.00004 0.00000 -0.02797 -0.02798 -2.82127 - D6 -0.27300 -0.00024 0.00000 -0.02291 -0.02293 -0.29594 - D7 -1.44158 0.00032 0.00000 -0.00049 -0.00048 -1.44205 - D8 1.07871 0.00012 0.00000 0.00457 0.00457 1.08328 - D9 0.31301 0.00124 0.00000 0.00168 0.00172 0.31472 - D10 2.96083 0.00076 0.00000 -0.00000 0.00003 2.96086 - D11 -2.66268 0.00041 0.00000 -0.00389 -0.00384 -2.66652 - D12 -0.01486 -0.00007 0.00000 -0.00558 -0.00552 -0.02038 - D13 -1.30188 0.00013 0.00000 -0.00295 -0.00293 -1.30481 - D14 1.34594 -0.00035 0.00000 -0.00463 -0.00462 1.34133 - 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D87 0.85992 -0.00038 0.00000 0.00106 0.00107 0.86099 - D88 2.50733 0.00019 0.00000 0.00115 0.00115 2.50848 - D89 -1.66671 -0.00019 0.00000 0.00183 0.00182 -1.66489 - D90 0.42707 0.00001 0.00000 0.00158 0.00158 0.42865 - D91 -1.12865 0.00028 0.00000 -0.00113 -0.00113 -1.12978 - D92 0.98049 -0.00010 0.00000 -0.00045 -0.00045 0.98004 - D93 3.07427 0.00010 0.00000 -0.00069 -0.00069 3.07358 - D94 -0.71999 0.00035 0.00000 0.00111 0.00111 -0.71888 - D95 -2.81015 0.00058 0.00000 0.00353 0.00352 -2.80663 - D96 1.39228 0.00056 0.00000 0.00259 0.00259 1.39487 - D97 2.88173 -0.00047 0.00000 -0.00491 -0.00490 2.87684 - D98 0.79157 -0.00024 0.00000 -0.00249 -0.00248 0.78909 - D99 -1.28918 -0.00027 0.00000 -0.00342 -0.00342 -1.29260 - D100 -1.55519 -0.00042 0.00000 -0.00358 -0.00358 -1.55877 - D101 0.53454 -0.00008 0.00000 -0.00097 -0.00097 0.53357 - D102 2.62379 -0.00013 0.00000 -0.00268 -0.00268 2.62111 - D103 1.04893 -0.00040 0.00000 -0.00101 -0.00101 1.04792 - D104 3.13866 -0.00007 0.00000 0.00160 0.00161 3.14026 - D105 -1.05528 -0.00012 0.00000 -0.00010 -0.00010 -1.05538 - D106 0.85365 -0.00017 0.00000 -0.00155 -0.00156 0.85209 - D107 2.94298 -0.00017 0.00000 -0.00243 -0.00244 2.94054 - D108 -1.23368 -0.00018 0.00000 -0.00260 -0.00261 -1.23629 - D109 -1.23363 0.00006 0.00000 0.00096 0.00096 -1.23267 - D110 0.85570 0.00006 0.00000 0.00007 0.00007 0.85577 - D111 2.96222 0.00005 0.00000 -0.00010 -0.00010 2.96212 - D112 2.94486 -0.00006 0.00000 0.00132 0.00131 2.94618 - D113 -1.24899 -0.00006 0.00000 0.00043 0.00043 -1.24856 - D114 0.85753 -0.00007 0.00000 0.00026 0.00026 0.85779 - D115 -0.69887 -0.00051 0.00000 0.00041 0.00147 -0.69740 - D116 1.40686 0.00031 0.00000 0.00354 0.00399 1.41085 - D117 -2.79912 0.00056 0.00000 0.00935 0.00991 -2.78921 - D118 2.91375 -0.00092 0.00000 -0.00314 -0.00239 2.91136 - D119 -1.26370 -0.00009 0.00000 -0.00001 0.00013 -1.26357 - D120 0.81351 0.00016 0.00000 0.00580 0.00605 0.81955 - D121 2.55831 0.00004 0.00000 0.00042 0.00044 2.55875 - D122 -1.61595 -0.00003 0.00000 -0.00254 -0.00251 -1.61846 - D123 0.47314 0.00000 0.00000 -0.00007 -0.00004 0.47310 - D124 -1.11852 0.00012 0.00000 0.00158 0.00155 -1.11697 - D125 0.99041 0.00006 0.00000 -0.00138 -0.00140 0.98901 - D126 3.07950 0.00008 0.00000 0.00110 0.00107 3.08057 - D127 -0.53620 -0.00021 0.00000 -0.00674 -0.00790 -0.54410 - D128 -2.61253 -0.00133 0.00000 -0.00807 -0.00837 -2.62090 - D129 1.60802 -0.00201 0.00000 -0.06258 -0.06243 1.54559 - D130 2.96329 0.00256 0.00000 -0.02819 -0.02838 2.93491 - D131 0.88696 0.00144 0.00000 -0.02952 -0.02885 0.85811 - D132 -1.17567 0.00076 0.00000 -0.08403 -0.08291 -1.25858 - D133 2.49854 -0.00008 0.00000 -0.02952 -0.03010 2.46844 - D134 -1.68757 0.00099 0.00000 -0.01288 -0.01409 -1.70165 - D135 0.40716 0.00011 0.00000 0.01567 0.01472 0.42189 - D136 -1.07640 -0.00041 0.00000 -0.02369 -0.02244 -1.09885 - D137 1.02068 0.00066 0.00000 -0.00704 -0.00643 1.01424 - D138 3.11541 -0.00022 0.00000 0.02151 0.02237 3.13778 - D139 0.78129 0.00064 0.00000 0.02627 0.02629 0.80758 - D140 2.86536 0.00072 0.00000 0.02131 0.02106 2.88641 - D141 -1.32329 0.00101 0.00000 0.00625 0.00756 -1.31574 - D142 -1.29723 -0.00022 0.00000 0.01299 0.01292 -1.28431 - D143 0.78684 -0.00014 0.00000 0.00803 0.00769 0.79452 - D144 2.88137 0.00014 0.00000 -0.00703 -0.00581 2.87556 - D145 2.87998 -0.00029 0.00000 0.01155 0.01139 2.89136 - D146 -1.31914 -0.00021 0.00000 0.00659 0.00615 -1.31299 - D147 0.77539 0.00007 0.00000 -0.00846 -0.00735 0.76804 - Item Value Threshold Converged? - Maximum Force 0.008090 0.000015 NO - RMS Force 0.001317 0.000010 NO - Maximum Displacement 0.548739 0.000060 NO - RMS Displacement 0.056222 0.000040 NO - Predicted change in Energy=-2.455810D+00 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 20:12:50 2022, MaxMem= 6039797760 cpu: 2.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.341720 42.130210 23.455264 - 2 8 0 37.031756 43.794980 23.202185 - 3 8 0 39.497796 43.706315 24.166359 - 4 6 0 37.670571 45.056336 23.427790 - 5 6 0 38.727896 44.867599 24.489676 - 6 6 0 35.960280 43.885120 22.227111 - 7 6 0 40.742709 43.623944 24.869495 - 8 1 0 38.104501 45.420854 22.488163 - 9 1 0 36.938065 45.794593 23.764697 - 10 1 0 39.373360 45.747401 24.520743 - 11 1 0 38.284695 44.722059 25.478487 - 12 1 0 36.348296 44.147009 21.228894 - 13 1 0 35.515746 42.894145 22.163687 - 14 1 0 35.214444 44.603465 22.565490 - 15 1 0 41.228348 42.699449 24.563851 - 16 1 0 41.368692 44.477001 24.606989 - 17 1 0 40.564533 43.616464 25.947661 - 18 8 0 39.685080 40.639586 24.115313 - 19 8 0 37.535853 41.590116 25.304664 - 20 6 0 39.225387 39.927192 25.267041 - 21 6 0 38.466900 40.891660 26.139049 - 22 6 0 40.625150 39.888617 23.336655 - 23 6 0 36.526711 42.277162 26.052714 - 24 1 0 38.583814 39.101110 24.941740 - 25 1 0 40.075246 39.519619 25.818082 - 26 1 0 37.930915 40.344833 26.918468 - 27 1 0 39.137720 41.615641 26.613412 - 28 1 0 41.531631 39.719089 23.918862 - 29 1 0 40.192547 38.929709 23.042048 - 30 1 0 40.861428 40.477948 22.454064 - 31 1 0 36.982197 43.013963 26.717100 - 32 1 0 35.872611 42.774860 25.341144 - 33 1 0 35.960732 41.554281 26.642568 - 34 8 0 37.145239 40.788630 22.409033 - 35 8 0 39.238058 42.180307 21.517182 - 36 6 0 37.720581 40.291023 21.225482 - 37 6 0 38.426225 41.422323 20.570872 - 38 6 0 36.193394 39.880149 22.972306 - 39 6 0 40.190056 43.155861 20.896798 - 40 1 0 38.413765 39.479106 21.465672 - 41 1 0 36.937268 39.901726 20.571472 - 42 1 0 39.088377 41.010665 19.805023 - 43 1 0 37.681129 42.048652 20.125863 - 44 1 0 35.355097 39.757949 22.283256 - 45 1 0 36.663773 38.910777 23.156410 - 46 1 0 35.845391 40.308299 23.908833 - 47 1 0 40.900637 42.585248 20.297990 - 48 1 0 39.817913 43.958586 20.236422 - 49 1 0 40.710361 43.636271 21.722722 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.133428 0.000000 - 3 O 2.079970 2.649310 0.000000 - 4 C 3.002233 1.431782 2.388889 0.000000 - 5 C 2.951683 2.384331 1.430335 1.510351 0.000000 - 6 C 3.203019 1.451536 4.038152 2.395511 3.707312 - 7 C 3.161651 4.071898 1.432129 3.683516 2.398002 - 8 H 3.438007 2.074627 2.774393 1.097300 2.168125 - 9 H 3.936203 2.079339 3.327831 1.093204 2.142057 - 10 H 3.909424 3.321694 2.075357 2.138132 1.091623 - 11 H 3.288520 2.758783 2.055488 2.166622 1.093324 - 12 H 3.605266 2.117763 4.329233 2.722211 4.100542 - 13 H 3.199671 2.046526 4.530677 3.303982 4.429746 - 14 H 4.085162 2.088457 4.659910 2.642199 4.014549 - 15 H 3.144140 4.545955 2.041223 4.416257 3.310383 - 16 H 3.999557 4.609516 2.070836 3.924568 2.672102 - 17 H 3.655392 4.477725 2.078230 4.098536 2.657874 - 18 O 2.112401 4.222611 3.072866 4.902918 4.351142 - 19 O 2.088397 3.088034 3.102138 3.944044 3.581489 - 20 C 2.986083 4.902594 3.945565 5.666428 5.025874 - 21 C 2.958442 4.371965 3.588390 5.032851 4.312383 - 22 C 3.202008 5.309447 4.066221 5.953415 5.451540 - 23 C 3.172160 3.268694 3.798442 3.990295 3.741479 - 24 H 3.382850 5.240931 4.758623 6.212147 5.785976 - 25 H 3.924692 5.863826 4.537628 6.492395 5.672822 - 26 H 3.917922 5.150025 4.618310 5.869486 5.195154 - 27 H 3.297317 4.563011 3.238618 4.913155 3.905565 - 28 H 4.025414 6.113542 4.482824 6.605690 5.890154 - 29 H 3.720150 5.804060 4.956079 6.636619 6.284852 - 30 H 3.175106 5.121403 3.900487 5.664922 5.288167 - 31 H 3.642649 3.600982 3.648818 3.932519 3.383024 - 32 H 3.173108 2.638069 3.922970 3.478321 3.641045 - 33 H 4.019914 4.243119 4.824281 5.052003 4.823922 - 34 O 2.079905 3.111287 4.139517 4.418953 4.844777 - 35 O 2.135906 3.211569 3.068273 3.791962 4.039495 - 36 C 2.956409 4.081611 4.844737 5.249845 5.710927 - 37 C 2.971189 3.807605 4.392313 4.683913 5.226658 - 38 C 3.148226 4.010186 5.194649 5.402075 5.796616 - 39 C 3.318742 3.962088 3.387071 4.045433 4.239897 - 40 H 3.315421 4.853060 5.132069 5.958836 6.187013 - 41 H 3.905750 4.699681 5.827041 5.938542 6.574082 - 42 H 3.890391 4.850032 5.143482 5.612670 6.078804 - 43 H 3.395282 3.596540 4.730087 4.466429 5.299532 - 44 H 3.990131 4.466905 6.024751 5.894428 6.507886 - 45 H 3.642742 4.898259 5.661172 6.233392 6.443751 - 46 H 3.123579 3.750168 4.995287 5.109455 5.425258 - 47 H 4.089437 4.986586 4.264860 5.131788 5.244059 - 48 H 3.985354 4.072492 3.951015 4.000120 4.483816 - 49 H 3.298542 3.968140 2.728842 3.763531 3.619719 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.470104 0.000000 - 8 H 2.650342 3.982433 0.000000 - 9 H 2.639379 4.517479 1.769122 0.000000 - 10 H 4.514195 2.550650 2.418268 2.550392 0.000000 - 11 H 4.083482 2.760174 3.076171 2.429161 1.775892 - 12 H 1.102533 5.730484 2.508524 3.081015 4.748530 - 13 H 1.087963 5.930864 3.631969 3.605388 5.345837 - 14 H 1.089400 6.068741 3.004420 2.414074 4.735841 - 15 H 5.883767 1.088097 4.633892 5.350243 3.568312 - 16 H 5.938440 1.090170 4.004401 4.698506 2.367003 - 17 H 5.925691 1.092814 4.612560 4.760342 2.827699 - 18 O 5.288945 3.254806 5.292104 5.851762 5.133353 - 19 O 4.149796 3.822271 4.788590 4.517352 4.612373 - 20 C 5.963832 4.015754 6.257705 6.474201 5.869727 - 21 C 5.526953 3.775771 5.828714 5.658060 5.197962 - 22 C 6.242126 4.039318 6.138343 6.975555 6.106914 - 23 C 4.188272 4.581317 5.007819 4.216226 4.742669 - 24 H 6.094169 5.012193 6.796246 6.992613 6.706252 - 25 H 6.991825 4.265068 7.056683 7.309829 6.400079 - 26 H 6.198860 4.780904 6.739713 6.374316 6.084199 - 27 H 5.872504 3.106528 5.706564 5.515188 4.637482 - 28 H 7.159455 4.095607 6.804576 7.618161 6.431248 - 29 H 6.567519 5.067355 6.841176 7.631547 7.024140 - 30 H 5.973406 3.968084 5.659870 6.736264 5.852576 - 31 H 4.686495 4.234049 4.993656 4.055926 4.244211 - 32 H 3.307199 4.966009 4.485768 3.569197 4.665223 - 33 H 4.992903 5.504053 6.066731 5.217046 5.807791 - 34 O 3.320463 5.199487 4.731167 5.190415 5.832088 - 35 O 3.762209 3.947919 3.567758 4.837805 4.665173 - 36 C 4.125464 5.789685 5.296879 6.111401 6.585020 - 37 C 3.858676 5.356435 4.446095 5.615325 5.933367 - 38 C 4.080373 6.189635 5.880997 6.013573 6.850875 - 39 C 4.493613 4.038174 3.465858 5.075746 4.529464 - 40 H 5.100229 5.847194 6.037011 6.881030 7.038878 - 41 H 4.423016 6.841731 5.957928 6.702429 7.463458 - 42 H 4.890193 5.934216 5.255189 6.571820 6.689985 - 43 H 3.278594 5.861472 4.139015 5.274971 5.988268 - 44 H 4.171683 7.117648 6.298389 6.414166 7.551578 - 45 H 5.109069 6.464234 6.700997 6.916081 7.479485 - 46 H 3.954117 5.991669 5.767157 5.595903 6.511899 - 47 H 5.460614 4.690681 4.544876 6.166030 5.492124 - 48 H 4.341609 4.736307 3.185019 4.910516 4.664000 - 49 H 4.783263 3.146964 3.249791 4.801899 3.751448 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.705249 0.000000 - 13 H 4.690016 1.771058 0.000000 - 14 H 4.233918 1.811205 1.781574 0.000000 - 15 H 3.686814 6.085415 6.199396 6.617082 0.000000 - 16 H 3.214125 6.060098 6.536982 6.485251 1.783606 - 17 H 2.576844 6.350188 6.350626 6.405990 1.787875 - 18 O 4.526136 5.636271 5.125936 6.172591 2.612642 - 19 O 3.224910 4.955793 3.955636 4.687460 3.926060 - 20 C 4.890844 6.510848 5.674068 6.727077 3.491667 - 21 C 3.891208 6.260623 5.340670 6.093135 3.657178 - 22 C 5.781637 6.392811 6.042768 7.218048 3.125802 - 23 C 3.065578 5.176621 4.065373 4.392546 4.949791 - 24 H 5.654435 6.651606 5.614066 6.875691 4.481563 - 25 H 5.512420 7.507565 6.747671 7.749338 3.607500 - 26 H 4.621559 7.023708 5.911005 6.668102 4.686310 - 27 H 3.415485 6.571282 5.878207 6.380036 3.121869 - 28 H 6.164798 7.328667 7.025133 8.099111 3.064399 - 29 H 6.567149 6.729488 6.193604 7.563077 4.195201 - 30 H 5.813705 5.944023 5.873554 6.994336 3.085596 - 31 H 2.479567 5.639683 4.785228 4.784070 4.771289 - 32 H 3.102998 4.361154 3.199658 3.388397 5.412374 - 33 H 4.097647 6.015008 4.696129 5.145584 5.777565 - 34 O 5.117789 3.647815 2.673692 4.278482 4.996624 - 35 O 4.802222 3.507385 3.844885 4.812496 3.675997 - 36 C 6.167687 4.092897 3.538046 5.164640 5.408295 - 37 C 5.915486 3.489225 3.629629 4.941022 5.042503 - 38 C 5.839398 4.611894 3.193312 4.840821 5.986002 - 39 C 5.203388 3.981429 4.850018 5.443970 3.838443 - 40 H 6.603627 5.109945 4.533015 6.140383 5.281212 - 41 H 7.009277 4.336071 3.675655 5.389859 6.494591 - 42 H 6.827045 4.401375 4.677016 5.961187 5.484334 - 43 H 6.013483 2.719599 3.091353 4.308525 5.718569 - 44 H 6.590481 4.621901 3.142583 4.855766 6.953317 - 45 H 6.464552 5.588646 4.262708 5.903934 6.096743 - 46 H 5.281599 4.708575 3.137005 4.544350 5.926455 - 47 H 6.184388 4.901988 5.707301 6.445739 4.279954 - 48 H 5.514789 3.613688 4.832807 5.199265 4.722436 - 49 H 4.600930 4.419540 5.265855 5.643654 3.036110 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784544 0.000000 - 18 O 4.219247 3.604544 0.000000 - 19 O 4.848867 3.700329 2.633865 0.000000 - 20 C 5.072493 3.983376 1.430141 2.370919 0.000000 - 21 C 4.860276 3.444017 2.375503 1.432093 1.505290 - 22 C 4.818700 4.551689 1.433176 4.038801 2.384788 - 23 C 5.511279 4.255440 4.050984 1.431774 3.663672 - 24 H 6.063647 5.032251 2.064626 2.724902 1.095376 - 25 H 5.264541 4.127994 2.075085 3.316485 1.091798 - 26 H 5.851159 4.310682 3.319888 2.076336 2.139461 - 27 H 4.146125 2.546039 2.737296 2.068684 2.161310 - 28 H 4.810177 4.498982 2.072597 4.624655 2.679488 - 29 H 5.882585 5.526901 2.081610 4.388077 2.623159 - 30 H 4.569992 4.705704 2.041976 4.519102 3.300424 - 31 H 5.082754 3.713243 4.439881 2.080589 4.082001 - 32 H 5.800273 4.805236 4.538389 2.042381 4.399524 - 33 H 6.475485 5.092198 4.592871 2.066949 3.898393 - 34 O 6.022677 5.675394 3.063397 3.029791 3.638310 - 35 O 4.400149 4.842646 3.053511 4.194144 4.374715 - 36 C 6.501209 6.437825 3.511677 4.285031 4.327934 - 37 C 5.854862 6.188415 3.841934 4.819720 4.992803 - 38 C 7.112449 6.474537 3.751677 3.188428 3.802762 - 39 C 4.110974 5.085627 4.116488 5.378255 5.518506 - 40 H 6.601395 6.467747 3.159676 4.468215 3.912789 - 41 H 7.540295 7.473937 4.544636 5.060836 5.223457 - 42 H 6.346195 6.833829 4.367190 5.743879 5.570128 - 43 H 6.290905 6.683216 4.681559 5.201090 5.772091 - 44 H 7.989525 7.446760 4.783563 4.152281 4.889863 - 45 H 7.431237 6.719412 3.610620 3.543216 3.471272 - 46 H 6.955023 6.113188 3.859482 2.539499 3.662560 - 47 H 4.729194 5.752838 4.453664 6.113824 5.879047 - 48 H 4.666426 5.769986 5.106779 6.041897 6.473821 - 49 H 3.075585 4.227501 3.969359 5.205244 5.340844 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676622 0.000000 - 23 C 2.385666 5.466198 0.000000 - 24 H 2.157148 2.713581 3.943760 0.000000 - 25 H 2.138292 2.568275 4.500133 1.779745 0.000000 - 26 H 1.092608 4.505155 2.540711 2.424990 2.547544 - 27 H 1.095066 3.991516 2.751247 3.069881 2.429983 - 28 H 3.961910 1.090602 6.012178 3.180850 2.401642 - 29 H 4.051978 1.092448 5.805851 2.495241 2.840443 - 30 H 4.414072 1.087246 5.914154 3.643040 3.585121 - 31 H 2.653801 5.870801 1.091674 4.585575 4.752434 - 32 H 3.303548 5.910583 1.087145 4.583294 5.337247 - 33 H 2.640734 5.954855 1.091246 3.973843 4.663567 - 34 O 3.958588 3.712181 3.984309 3.366278 4.670861 - 35 O 4.859728 3.238263 5.285058 4.651569 5.126196 - 36 C 5.006086 3.613239 5.354648 3.996454 5.218380 - 37 C 5.593555 3.851893 5.864256 4.951501 5.820032 - 38 C 4.027436 4.446715 3.917357 3.193694 4.826716 - 39 C 5.964652 4.100864 6.385584 5.948326 6.120006 - 40 H 4.882477 2.925491 5.694826 3.500693 4.658930 - 41 H 5.858127 4.609433 5.987927 4.738285 6.125343 - 42 H 6.365555 4.011619 6.870211 5.503349 6.273277 - 43 H 6.173692 4.862323 6.042554 5.718000 6.673017 - 44 H 5.082889 5.375888 4.682727 4.233626 5.901830 - 45 H 4.008903 4.084258 4.442962 2.628724 4.369592 - 46 H 3.490914 4.832144 2.989456 3.165938 4.707326 - 47 H 6.550518 4.072001 7.234846 6.250704 6.367948 - 48 H 6.787657 5.179548 6.891187 6.874453 7.136216 - 49 H 5.663034 4.081293 6.172434 5.954156 5.841419 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778873 0.000000 - 28 H 4.728038 4.072877 0.000000 - 29 H 4.705761 4.591463 1.784676 0.000000 - 30 H 5.341959 4.643888 1.780638 1.786105 0.000000 - 31 H 2.839872 2.571446 6.275642 6.363449 6.297085 - 32 H 3.553815 3.690988 6.586739 6.223574 6.204782 - 33 H 2.328199 3.177714 6.466949 6.144948 6.535968 - 34 O 4.598831 4.725540 4.760666 3.625243 3.729425 - 35 O 5.852476 5.128399 4.133538 3.715193 2.532016 - 36 C 5.697125 5.726491 4.701649 3.356145 3.377762 - 37 C 6.457422 6.087356 4.873766 3.929343 3.220011 - 38 C 4.336716 4.993860 5.423899 4.111134 4.734604 - 39 C 7.018982 6.013266 4.769077 4.739459 3.169706 - 40 H 5.542166 5.620331 3.974522 2.439440 2.822350 - 41 H 6.439568 6.654663 5.687402 4.200643 4.390354 - 42 H 7.237690 6.835393 4.955939 4.003487 3.231860 - 43 H 7.007487 6.663141 5.885581 4.953702 4.242868 - 44 H 5.335210 6.042310 6.389545 4.966152 5.555830 - 45 H 4.220811 5.038608 4.993069 3.530677 4.535374 - 46 H 3.661782 4.456829 5.716694 4.642154 5.225491 - 47 H 7.594039 6.628165 4.660873 4.625388 3.015113 - 48 H 7.827497 6.827742 5.871161 5.770745 4.256960 - 49 H 6.749420 5.520417 4.565286 4.915332 3.245411 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783706 0.000000 - 33 H 1.783148 1.786417 0.000000 - 34 O 4.851611 3.763238 4.462297 0.000000 - 35 O 5.729139 5.128588 6.115747 2.666844 0.000000 - 36 C 6.173936 5.150060 5.834186 1.406921 2.440742 - 37 C 6.511118 5.577257 6.554508 2.328375 1.459149 - 38 C 4.946360 3.754150 4.040752 1.431301 4.083882 - 39 C 6.647286 6.207874 7.312053 4.142650 1.497625 - 40 H 6.490153 5.686715 6.092945 2.052789 2.824642 - 41 H 6.888888 5.669053 6.367321 2.050971 3.373416 - 42 H 7.498400 6.640946 7.538549 3.256679 2.078931 - 43 H 6.698114 5.567519 6.758078 2.662273 2.092159 - 44 H 5.736555 4.326691 4.753652 2.069476 4.640267 - 45 H 5.442063 4.508895 4.431217 2.077670 4.472565 - 46 H 4.061934 2.852398 3.006507 2.041990 4.553526 - 47 H 7.532791 7.123931 8.106740 4.667692 2.101089 - 48 H 7.136721 6.559329 7.854759 4.681030 2.266904 - 49 H 6.263408 6.102363 7.148325 4.614129 2.080806 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.485358 0.000000 - 38 C 2.356377 3.623634 0.000000 - 39 C 3.796529 2.494490 5.568781 0.000000 - 40 H 1.094259 2.139373 2.713084 4.122785 0.000000 - 41 H 1.092181 2.128193 2.513527 4.612576 1.777145 - 42 H 2.099156 1.092901 4.437418 2.647175 2.357654 - 43 H 2.073639 1.070275 3.875306 2.848677 2.989048 - 44 H 2.645481 3.890273 1.092001 6.070000 3.178308 - 45 H 2.598154 4.012369 1.093084 5.963325 2.498812 - 46 H 3.273685 4.363914 1.086969 6.004754 3.640486 - 47 H 4.029450 2.747649 6.052079 1.090457 4.146822 - 48 H 4.339131 2.912264 6.103756 1.104063 4.852672 - 49 H 4.514058 3.383135 6.006072 1.087963 4.756307 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.538594 0.000000 - 43 H 2.315424 1.777836 0.000000 - 44 H 2.335410 4.652775 3.913067 0.000000 - 45 H 2.781849 4.638968 4.479452 1.786822 0.000000 - 46 H 3.534894 5.277455 4.550783 1.784874 1.785766 - 47 H 4.794202 2.450839 3.268454 6.533599 6.294705 - 48 H 4.986831 3.067338 2.868085 6.461548 6.629879 - 49 H 5.432167 3.633485 3.774485 6.635845 6.384405 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.616509 0.000000 - 48 H 6.526264 1.749897 0.000000 - 49 H 6.286686 1.780651 1.763361 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3639116 0.3579160 0.3151367 - Leave Link 202 at Wed May 18 20:12:50 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2031.2606432721 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2964 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.35D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 244 - GePol: Fraction of low-weight points (<1% of avg) = 8.23% - GePol: Cavity surface area = 373.020 Ang**2 - GePol: Cavity volume = 442.837 Ang**3 - Leave Link 301 at Wed May 18 20:12:50 2022, MaxMem= 6039797760 cpu: 2.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50905 LenP2D= 107981. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.17D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 20:12:51 2022, MaxMem= 6039797760 cpu: 38.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 20:12:52 2022, MaxMem= 6039797760 cpu: 4.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.056340 -0.082131 0.055839 - Rot= 1.000000 0.000195 -0.000201 -0.000474 Ang= 0.06 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87889544410 - Leave Link 401 at Wed May 18 20:12:56 2022, MaxMem= 6039797760 cpu: 110.6 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 26355888. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 512. - Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2220 865. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 512. - Iteration 1 A^-1*A deviation from orthogonality is 7.94D-15 for 2872 2854. - E= -1126.62125131497 - DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.62125131497 IErMin= 1 ErrMin= 1.98D-03 - ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-03 BMatP= 7.62D-03 - IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.700 Goal= None Shift= 0.000 - GapD= 0.700 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.45D-04 MaxDP=9.12D-03 OVMax= 1.68D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.44D-04 CP: 9.99D-01 - E= -1126.62927095736 Delta-E= -0.008019642387 Rises=F Damp=F - DIIS: error= 7.61D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.62927095736 IErMin= 2 ErrMin= 7.61D-04 - ErrMax= 7.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-04 BMatP= 7.62D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 - Coeff-Com: 0.189D-01 0.981D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.187D-01 0.981D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=4.05D-05 MaxDP=3.92D-03 DE=-8.02D-03 OVMax= 6.26D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.58D-05 CP: 9.99D-01 1.13D+00 - E= -1126.62977923198 Delta-E= -0.000508274614 Rises=F Damp=F - DIIS: error= 6.52D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.62977923198 IErMin= 3 ErrMin= 6.52D-04 - ErrMax= 6.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-04 BMatP= 6.42D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.52D-03 - Coeff-Com: -0.739D-01 0.493D+00 0.581D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.735D-01 0.490D+00 0.584D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.88D-05 MaxDP=2.48D-03 DE=-5.08D-04 OVMax= 3.52D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.53D-05 CP: 9.99D-01 1.20D+00 8.62D-01 - E= -1126.63014504773 Delta-E= -0.000365815752 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63014504773 IErMin= 4 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 5.06D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: -0.147D-01-0.107D-01 0.106D+00 0.920D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.147D-01-0.107D-01 0.106D+00 0.920D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=7.51D-06 MaxDP=5.39D-04 DE=-3.66D-04 OVMax= 9.01D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.34D-06 CP: 9.99D-01 1.22D+00 9.73D-01 1.22D+00 - E= -1126.63016507405 Delta-E= -0.000020026321 Rises=F Damp=F - DIIS: error= 3.66D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63016507405 IErMin= 5 ErrMin= 3.66D-05 - ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.46D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.429D-02-0.639D-01-0.332D-01 0.307D+00 0.786D+00 - Coeff: 0.429D-02-0.639D-01-0.332D-01 0.307D+00 0.786D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=3.28D-06 MaxDP=2.81D-04 DE=-2.00D-05 OVMax= 4.02D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.53D-06 CP: 9.99D-01 1.23D+00 1.02D+00 1.35D+00 1.03D+00 - E= -1126.63016820063 Delta-E= -0.000003126581 Rises=F Damp=F - DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63016820063 IErMin= 6 ErrMin= 1.05D-05 - ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 2.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.219D-02-0.145D-01-0.158D-01-0.392D-02 0.178D+00 0.854D+00 - Coeff: 0.219D-02-0.145D-01-0.158D-01-0.392D-02 0.178D+00 0.854D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=1.01D-06 MaxDP=6.27D-05 DE=-3.13D-06 OVMax= 1.28D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.39D-07 CP: 9.99D-01 1.23D+00 1.03D+00 1.38D+00 1.16D+00 - CP: 1.16D+00 - E= -1126.63016841993 Delta-E= -0.000000219304 Rises=F Damp=F - DIIS: error= 4.74D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63016841993 IErMin= 7 ErrMin= 4.74D-06 - ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.40D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.298D-03 0.155D-02-0.190D-02-0.318D-01-0.237D-01 0.280D+00 - Coeff-Com: 0.776D+00 - Coeff: 0.298D-03 0.155D-02-0.190D-02-0.318D-01-0.237D-01 0.280D+00 - Coeff: 0.776D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=3.43D-07 MaxDP=2.11D-05 DE=-2.19D-07 OVMax= 4.83D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.54D-07 CP: 9.99D-01 1.23D+00 1.03D+00 1.39D+00 1.19D+00 - CP: 1.28D+00 1.10D+00 - E= -1126.63016844850 Delta-E= -0.000000028566 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63016844850 IErMin= 8 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 2.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.257D-03 0.304D-02 0.204D-02-0.105D-01-0.408D-01-0.424D-01 - Coeff-Com: 0.311D+00 0.777D+00 - Coeff: -0.257D-03 0.304D-02 0.204D-02-0.105D-01-0.408D-01-0.424D-01 - Coeff: 0.311D+00 0.777D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=1.32D-07 MaxDP=7.85D-06 DE=-2.86D-08 OVMax= 2.19D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.03D-08 CP: 9.99D-01 1.23D+00 1.04D+00 1.40D+00 1.20D+00 - CP: 1.32D+00 1.25D+00 1.09D+00 - E= -1126.63016845365 Delta-E= -0.000000005148 Rises=F Damp=F - DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63016845365 IErMin= 9 ErrMin= 3.07D-07 - ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 4.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.516D-04 0.281D-03 0.440D-03 0.104D-02-0.409D-02-0.279D-01 - Coeff-Com: -0.967D-02 0.110D+00 0.930D+00 - Coeff: -0.516D-04 0.281D-03 0.440D-03 0.104D-02-0.409D-02-0.279D-01 - Coeff: -0.967D-02 0.110D+00 0.930D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=3.37D-08 MaxDP=2.54D-06 DE=-5.15D-09 OVMax= 6.63D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.76D-08 CP: 9.99D-01 1.23D+00 1.04D+00 1.40D+00 1.20D+00 - CP: 1.32D+00 1.28D+00 1.21D+00 1.23D+00 - E= -1126.63016845396 Delta-E= -0.000000000316 Rises=F Damp=F - DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63016845396 IErMin=10 ErrMin= 1.20D-07 - ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-04-0.313D-03-0.113D-03 0.170D-02 0.396D-02-0.397D-02 - Coeff-Com: -0.424D-01-0.657D-01 0.277D+00 0.830D+00 - Coeff: 0.170D-04-0.313D-03-0.113D-03 0.170D-02 0.396D-02-0.397D-02 - Coeff: -0.424D-01-0.657D-01 0.277D+00 0.830D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=1.17D-08 MaxDP=8.92D-07 DE=-3.16D-10 OVMax= 2.39D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 5.83D-09 CP: 9.99D-01 1.23D+00 1.04D+00 1.40D+00 1.20D+00 - CP: 1.32D+00 1.29D+00 1.25D+00 1.36D+00 1.13D+00 - E= -1126.63016845400 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 2.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -1126.63016845400 IErMin=11 ErrMin= 2.31D-08 - ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.602D-05-0.663D-04-0.431D-04 0.178D-03 0.874D-03 0.124D-02 - Coeff-Com: -0.522D-02-0.164D-01-0.191D-01 0.117D+00 0.922D+00 - Coeff: 0.602D-05-0.663D-04-0.431D-04 0.178D-03 0.874D-03 0.124D-02 - Coeff: -0.522D-02-0.164D-01-0.191D-01 0.117D+00 0.922D+00 - Gap= 0.489 Goal= None Shift= 0.000 - RMSDP=3.72D-09 MaxDP=2.35D-07 DE=-3.27D-11 OVMax= 5.10D-07 - - Error on total polarization charges = 0.03724 - SCF Done: E(RwB97X) = -1126.63016845 A.U. after 11 cycles - NFock= 11 Conv=0.37D-08 -V/T= 2.0044 - KE= 1.121698958235D+03 PE=-6.664316254637D+03 EE= 2.384726484675D+03 - Leave Link 502 at Wed May 18 20:20:34 2022, MaxMem= 6039797760 cpu: 12783.3 elap: 458.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50905 LenP2D= 107981. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 234 - Leave Link 701 at Wed May 18 20:20:39 2022, MaxMem= 6039797760 cpu: 137.7 elap: 5.0 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 20:20:39 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 20:23:51 2022, MaxMem= 6039797760 cpu: 5366.2 elap: 191.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45034887D+02 1.59140050D+02 8.86160429D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.002233372 0.003058868 -0.003906406 - 2 8 -0.004227023 0.001846125 -0.008465491 - 3 8 0.000216846 -0.000312041 -0.003274581 - 4 6 0.001326889 0.000747378 -0.001774146 - 5 6 -0.000719008 0.000364710 0.001207230 - 6 6 0.007722170 -0.006947041 0.000886520 - 7 6 -0.000723096 0.000287448 0.000711051 - 8 1 0.000538798 -0.002739390 0.001129616 - 9 1 -0.000104431 -0.001144473 0.000923994 - 10 1 0.000306804 0.000088877 -0.000305727 - 11 1 -0.000717202 0.000952299 0.000401483 - 12 1 0.000208122 0.002582512 0.008264264 - 13 1 -0.000849562 0.000024188 0.001802802 - 14 1 0.000992405 0.001290849 -0.000508680 - 15 1 -0.000409849 0.000441809 0.000241190 - 16 1 -0.000025717 0.000350655 -0.000232878 - 17 1 0.000372664 -0.000185987 -0.000183662 - 18 8 0.000278165 0.000067992 -0.000082808 - 19 8 0.000324813 0.000093205 0.001443402 - 20 6 -0.000483014 -0.001228912 -0.000119889 - 21 6 0.000496669 0.000449910 -0.000433958 - 22 6 0.000452172 0.001249954 0.000426532 - 23 6 -0.000972020 -0.000566793 0.000233359 - 24 1 0.000611077 0.000232214 0.000228632 - 25 1 0.000197810 -0.000054717 0.000204661 - 26 1 -0.000026224 0.000052988 -0.000498285 - 27 1 -0.000382316 -0.000035884 -0.000003463 - 28 1 -0.000094796 -0.000193897 0.000497833 - 29 1 -0.000143904 -0.000106741 0.000361176 - 30 1 -0.000290657 -0.000244469 0.000369086 - 31 1 0.000449857 0.000443412 0.000310826 - 32 1 0.000097770 0.000233001 -0.000051514 - 33 1 0.000020750 0.000427336 -0.000422922 - 34 8 -0.009027010 0.001093774 0.012691571 - 35 8 -0.004053821 0.016393400 -0.017419010 - 36 6 0.009262722 -0.009391118 0.004833485 - 37 6 0.023915410 0.005883181 -0.008622301 - 38 6 -0.002150170 0.000439171 0.001999430 - 39 6 -0.000195051 -0.015733238 0.005550433 - 40 1 -0.001403377 -0.002137769 0.001326240 - 41 1 0.001754240 0.001023112 -0.002550467 - 42 1 -0.001810629 0.003248083 -0.002632175 - 43 1 -0.004841913 0.015898187 -0.007631802 - 44 1 0.000733712 0.000158546 0.000174761 - 45 1 -0.000348260 0.000395955 -0.000013100 - 46 1 -0.000172124 -0.000725804 -0.000233295 - 47 1 0.000497382 -0.002665992 0.002528065 - 48 1 -0.017288190 -0.011860268 0.008735659 - 49 1 -0.001551254 -0.003544607 0.001883258 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.023915410 RMS 0.004722658 - Leave Link 716 at Wed May 18 20:23:51 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.041496682 RMS 0.004218723 - Search for a local minimum. - Step number 10 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .42187D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 6 5 7 8 - 4 10 9 - ITU= 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00027 0.00044 0.00067 0.00195 - Eigenvalues --- 0.00230 0.00261 0.00332 0.00383 0.00441 - Eigenvalues --- 0.00528 0.00619 0.00639 0.00732 0.00863 - Eigenvalues --- 0.01079 0.01143 0.01502 0.01985 0.02090 - Eigenvalues --- 0.02341 0.02505 0.02835 0.03047 0.03441 - Eigenvalues --- 0.03553 0.03975 0.04187 0.04423 0.04534 - Eigenvalues --- 0.04651 0.04720 0.04942 0.05105 0.05280 - Eigenvalues --- 0.05477 0.05668 0.05909 0.06062 0.06126 - Eigenvalues --- 0.06186 0.06228 0.06274 0.06320 0.06348 - Eigenvalues --- 0.06386 0.06462 0.06483 0.06580 0.06592 - Eigenvalues --- 0.06957 0.07204 0.07548 0.07986 0.08024 - Eigenvalues --- 0.08250 0.08317 0.08345 0.08601 0.08902 - Eigenvalues --- 0.09058 0.09869 0.10684 0.11063 0.11768 - Eigenvalues --- 0.11876 0.11967 0.12285 0.12951 0.13073 - Eigenvalues --- 0.13404 0.13515 0.13571 0.13605 0.15448 - Eigenvalues --- 0.15915 0.16991 0.17748 0.17943 0.18317 - Eigenvalues --- 0.18676 0.18751 0.19039 0.19109 0.19163 - Eigenvalues --- 0.19371 0.19558 0.19945 0.20313 0.21098 - Eigenvalues --- 0.22522 0.24223 0.24543 0.26895 0.27808 - Eigenvalues --- 0.28192 0.28368 0.30553 0.30888 0.31042 - Eigenvalues --- 0.32022 0.32211 0.33182 0.33860 0.33935 - Eigenvalues --- 0.34006 0.34019 0.34113 0.34184 0.34258 - Eigenvalues --- 0.34320 0.34342 0.34408 0.34464 0.34535 - Eigenvalues --- 0.34590 0.34663 0.34724 0.34771 0.35082 - Eigenvalues --- 0.35123 0.35447 0.35515 0.35565 0.35697 - Eigenvalues --- 0.35745 0.35781 0.36011 0.36092 0.36262 - Eigenvalues --- 0.37045 0.37506 0.37809 0.37964 0.38104 - Eigenvalues --- 0.42255 3.98241 5.09827 7.11234 21.00807 - Eigenvalues --- 134.22094 - RFO step: Lambda=-1.11255922D-02 EMin= 3.69706073D-07 - Quartic linear search produced a step of -0.91264. - Maximum step size ( 0.150) exceeded in Quadratic search. - -- Step size scaled by 0.277 - Iteration 1 RMS(Cart)= 0.07561697 RMS(Int)= 0.00315469 - Iteration 2 RMS(Cart)= 0.00391517 RMS(Int)= 0.00016605 - Iteration 3 RMS(Cart)= 0.00002666 RMS(Int)= 0.00016417 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016417 - ITry= 1 IFail=0 DXMaxC= 6.37D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 4.03159 -0.00456 -0.02034 -0.01451 -0.03485 3.99674 - R2 3.93057 0.00039 0.00382 -0.00724 -0.00336 3.92721 - R3 3.99186 0.00110 0.00119 -0.00645 -0.00526 3.98660 - R4 3.94650 0.00054 -0.00680 0.00678 -0.00003 3.94647 - R5 3.93045 -0.00057 0.01621 0.00170 0.01771 3.94816 - R6 4.03628 -0.00289 -0.03124 -0.05809 -0.08902 3.94726 - R7 2.70568 -0.00177 -0.00020 -0.00022 -0.00049 2.70519 - R8 2.74301 -0.01310 -0.03257 -0.00494 -0.03751 2.70549 - R9 2.70294 -0.00004 0.01332 -0.02036 -0.00706 2.69588 - R10 2.70633 -0.00053 -0.00109 0.00171 0.00061 2.70695 - R11 2.85415 -0.00223 -0.00361 -0.00121 -0.00481 2.84934 - R12 2.07360 -0.00168 -0.02304 0.03466 0.01162 2.08522 - R13 2.06586 -0.00040 -0.00079 -0.00022 -0.00101 2.06485 - R14 2.06287 0.00023 0.00073 -0.00005 0.00069 2.06356 - R15 2.06608 0.00055 -0.00064 0.00160 0.00096 2.06704 - R16 2.08349 -0.00679 -0.00326 -0.02576 -0.02902 2.05447 - R17 2.05595 0.00025 0.00038 -0.00008 0.00030 2.05625 - R18 2.05867 -0.00000 -0.00028 0.00171 0.00143 2.06009 - R19 2.05620 -0.00066 -0.00040 -0.00002 -0.00042 2.05579 - R20 2.06012 0.00031 0.00131 0.00007 0.00137 2.06149 - R21 2.06512 -0.00022 -0.00157 0.00044 -0.00113 2.06399 - R22 2.70257 0.00036 0.00161 0.00045 0.00206 2.70463 - R23 2.70831 -0.00134 -0.00279 0.00063 -0.00216 2.70615 - R24 2.70626 -0.00067 -0.00289 0.00024 -0.00265 2.70362 - R25 2.70566 0.00057 0.00153 -0.00134 0.00019 2.70585 - R26 2.84459 -0.00011 0.00089 0.00060 0.00151 2.84609 - R27 2.06996 -0.00061 -0.00120 0.00045 -0.00075 2.06921 - R28 2.06320 0.00028 0.00048 -0.00007 0.00041 2.06361 - R29 2.06473 -0.00036 -0.00075 0.00037 -0.00038 2.06435 - R30 2.06937 -0.00027 0.00105 0.00002 0.00107 2.07044 - R31 2.06094 0.00024 0.00026 0.00013 0.00039 2.06133 - R32 2.06443 0.00002 0.00048 -0.00043 0.00005 2.06447 - R33 2.05460 -0.00049 -0.00110 0.00015 -0.00095 2.05364 - R34 2.06296 0.00064 0.00205 -0.00070 0.00135 2.06432 - R35 2.05441 0.00010 -0.00043 0.00094 0.00051 2.05491 - R36 2.06216 -0.00051 -0.00142 0.00049 -0.00094 2.06122 - R37 2.65870 0.01659 0.03819 0.01002 0.04784 2.70653 - R38 2.70477 0.00183 0.00268 -0.00043 0.00225 2.70702 - R39 2.75739 -0.01619 -0.03871 -0.01341 -0.05189 2.70551 - R40 2.83010 -0.04150 -0.10971 -0.01229 -0.12199 2.70811 - R41 2.80692 0.01586 0.03601 0.00840 0.04439 2.85131 - R42 2.06785 0.00101 0.00010 -0.00024 -0.00014 2.06771 - R43 2.06392 -0.00012 0.00006 -0.00005 0.00001 2.06394 - R44 2.06528 -0.00046 -0.00049 0.00024 -0.00025 2.06503 - R45 2.02253 0.01583 0.04147 0.00665 0.04812 2.07064 - R46 2.06358 -0.00070 -0.00137 0.00043 -0.00094 2.06264 - R47 2.06563 -0.00048 -0.00048 0.00054 0.00006 2.06569 - R48 2.05407 -0.00047 0.00132 0.00007 0.00139 2.05546 - R49 2.06066 0.00032 0.00090 -0.00015 0.00075 2.06142 - R50 2.08638 -0.00802 -0.01454 -0.01334 -0.02788 2.05850 - R51 2.05595 -0.00085 -0.00208 -0.00043 -0.00251 2.05344 - A1 1.35977 -0.00052 -0.00069 0.00715 0.00634 1.36612 - A2 1.64077 -0.00029 -0.00500 0.00665 0.00163 1.64240 - A3 1.66136 0.00028 -0.00638 -0.00539 -0.01216 1.64919 - A4 1.70291 -0.00103 -0.00141 -0.03325 -0.03453 1.66838 - A5 1.64529 -0.00054 -0.00128 -0.01075 -0.01187 1.63341 - A6 1.67870 0.00003 -0.00457 0.01868 0.01423 1.69293 - A7 1.63002 -0.00001 0.00001 -0.02355 -0.02355 1.60647 - A8 1.35533 -0.00028 -0.00046 0.00087 0.00041 1.35574 - A9 1.63869 0.00105 0.01241 0.01029 0.02287 1.66157 - A10 1.60400 0.00178 0.00658 0.02675 0.03318 1.63718 - A11 1.62749 0.00124 0.02929 -0.00438 0.02484 1.65232 - A12 1.36955 -0.00140 -0.02402 0.00528 -0.01887 1.35068 - A13 1.97664 0.00048 0.01281 -0.02402 -0.01121 1.96544 - A14 2.19124 -0.00098 -0.02320 0.04352 0.02027 2.21151 - A15 1.96112 0.00031 0.00583 -0.01356 -0.00765 1.95347 - A16 1.97504 0.00044 -0.00606 0.00800 0.00202 1.97705 - A17 2.22361 0.00127 0.00608 -0.00304 0.00298 2.22658 - A18 1.98626 -0.00170 0.00076 -0.00231 -0.00159 1.98468 - A19 1.88918 0.00135 -0.00881 0.02035 0.01144 1.90062 - A20 1.91151 -0.00120 0.00469 -0.02124 -0.01649 1.89503 - A21 1.92254 -0.00036 0.00210 -0.00770 -0.00556 1.91698 - A22 1.94628 -0.00022 -0.00216 -0.00117 -0.00323 1.94305 - A23 1.91430 -0.00097 0.00957 -0.01647 -0.00689 1.90741 - A24 1.88025 0.00137 -0.00518 0.02565 0.02044 1.90069 - A25 1.89584 -0.00207 0.00311 -0.01744 -0.01438 1.88146 - A26 1.92039 0.00032 0.00266 -0.00625 -0.00361 1.91679 - A27 1.89078 0.00154 -0.00361 0.01850 0.01490 1.90569 - A28 1.91052 0.00060 -0.00522 0.00821 0.00292 1.91344 - A29 1.94843 -0.00009 0.00171 -0.00107 0.00071 1.94914 - A30 1.89783 -0.00029 0.00144 -0.00199 -0.00056 1.89727 - A31 1.94246 -0.00504 -0.05355 0.02591 -0.02760 1.91486 - A32 1.85897 0.00092 0.00494 0.00200 0.00714 1.86612 - A33 1.91523 -0.00036 0.01435 -0.00938 0.00489 1.92013 - A34 1.88323 0.00408 0.00802 0.01259 0.02095 1.90418 - A35 1.94501 0.00000 0.02404 -0.02765 -0.00382 1.94118 - A36 1.91663 0.00057 0.00099 -0.00190 -0.00083 1.91581 - A37 1.87437 -0.00013 -0.00069 0.00272 0.00203 1.87640 - A38 1.91337 -0.00049 -0.00265 -0.00043 -0.00308 1.91029 - A39 1.92096 0.00056 0.00197 -0.00231 -0.00034 1.92062 - A40 1.91870 0.00024 0.00008 0.00085 0.00094 1.91964 - A41 1.92206 -0.00021 0.00073 -0.00104 -0.00031 1.92175 - A42 1.91404 0.00002 0.00052 0.00025 0.00076 1.91480 - A43 1.98093 0.00017 -0.00045 0.00143 0.00097 1.98190 - A44 2.23588 0.00144 0.00163 -0.00404 -0.00242 2.23346 - A45 1.96857 -0.00144 -0.00022 0.00270 0.00249 1.97106 - A46 1.97275 0.00005 0.00222 -0.00198 0.00023 1.97298 - A47 2.22755 -0.00042 -0.00816 0.00296 -0.00520 2.22235 - A48 1.96910 0.00031 0.00428 0.00077 0.00506 1.97416 - A49 1.88528 -0.00055 -0.00324 0.00009 -0.00316 1.88212 - A50 1.90156 0.00007 0.00236 -0.00108 0.00129 1.90285 - A51 1.92006 0.00027 0.00041 0.00004 0.00045 1.92051 - A52 1.93918 0.00053 0.00244 0.00022 0.00267 1.94185 - A53 1.91668 -0.00015 -0.00201 0.00044 -0.00158 1.91511 - A54 1.90104 -0.00016 0.00006 0.00027 0.00034 1.90138 - A55 1.87817 0.00078 0.00023 0.00140 0.00164 1.87981 - A56 1.91856 -0.00027 -0.00033 -0.00014 -0.00047 1.91808 - A57 1.90520 -0.00043 -0.00040 -0.00048 -0.00088 1.90431 - A58 1.91746 -0.00011 0.00187 -0.00098 0.00089 1.91835 - A59 1.94536 -0.00014 -0.00104 -0.00041 -0.00145 1.94391 - A60 1.89903 0.00015 -0.00033 0.00060 0.00027 1.89930 - A61 1.91411 -0.00049 -0.00014 -0.00062 -0.00076 1.91335 - A62 1.92486 -0.00034 -0.00186 0.00135 -0.00051 1.92435 - A63 1.87503 0.00007 0.00020 -0.00044 -0.00024 1.87479 - A64 1.91416 0.00008 0.00053 -0.00038 0.00015 1.91432 - A65 1.91451 0.00040 0.00030 0.00021 0.00051 1.91502 - A66 1.92082 0.00027 0.00097 -0.00013 0.00084 1.92166 - A67 1.92598 -0.00028 -0.00166 0.00144 -0.00023 1.92575 - A68 1.87735 -0.00009 -0.00066 -0.00109 -0.00175 1.87561 - A69 1.90720 0.00031 0.00298 -0.00126 0.00172 1.90892 - A70 1.91814 -0.00001 -0.00085 0.00060 -0.00024 1.91789 - A71 1.91191 0.00013 -0.00003 0.00073 0.00070 1.91261 - A72 1.92304 -0.00007 0.00022 -0.00046 -0.00024 1.92280 - A73 1.99989 -0.00605 -0.00532 -0.01372 -0.01928 1.98061 - A74 2.20683 0.00156 -0.01048 0.01245 0.00211 2.20894 - A75 1.95899 0.00461 0.01556 0.00409 0.01977 1.97876 - A76 1.92069 0.01487 0.07780 0.01524 0.09320 2.01389 - A77 2.28885 -0.00308 -0.00474 -0.04950 -0.05457 2.23428 - A78 2.00799 -0.01210 -0.08049 0.02918 -0.05148 1.95651 - A79 1.87091 0.00367 0.01680 -0.00520 0.01144 1.88235 - A80 1.91434 -0.00210 -0.01778 0.00499 -0.01274 1.90160 - A81 1.91401 0.00051 0.00485 -0.00027 0.00466 1.91867 - A82 1.94004 0.00229 -0.00165 0.00587 0.00416 1.94420 - A83 1.92655 -0.00458 -0.00431 -0.00501 -0.00913 1.91741 - A84 1.89789 0.00022 0.00203 -0.00038 0.00164 1.89953 - A85 1.95427 -0.01263 -0.05899 -0.00890 -0.06760 1.88667 - A86 1.88919 0.00395 0.02436 0.00223 0.02676 1.91595 - A87 1.93156 -0.00216 -0.02708 -0.00345 -0.03045 1.90111 - A88 1.88575 0.00503 0.01632 0.00818 0.02424 1.90998 - A89 1.87363 0.00980 0.08459 -0.00093 0.08335 1.95698 - A90 1.92928 -0.00400 -0.03921 0.00320 -0.03624 1.89303 - A91 1.91052 -0.00069 0.00316 -0.00117 0.00200 1.91252 - A92 1.92090 0.00007 0.00186 -0.00153 0.00033 1.92124 - A93 1.87756 0.00110 -0.00283 0.00131 -0.00152 1.87604 - A94 1.91493 0.00000 -0.00041 0.00006 -0.00034 1.91459 - A95 1.91981 -0.00006 -0.00047 0.00080 0.00033 1.92014 - A96 1.91981 -0.00041 -0.00134 0.00054 -0.00080 1.91901 - A97 1.87637 0.00383 0.03141 0.00032 0.03165 1.90801 - A98 2.10264 -0.03058 -0.17735 -0.00614 -0.18350 1.91914 - A99 1.85164 0.00066 0.02908 0.00081 0.03002 1.88166 - A100 1.84590 0.01338 0.06207 -0.00068 0.06119 1.90710 - A101 1.91378 0.00174 0.00706 0.00062 0.00774 1.92152 - A102 1.86944 0.01264 0.05115 0.00546 0.05681 1.92625 - A103 3.00506 -0.00107 -0.00197 -0.00360 -0.00553 2.99953 - A104 3.02113 -0.00025 -0.00707 0.00175 -0.00582 3.01531 - A105 3.34369 -0.00132 -0.00640 -0.02660 -0.03290 3.31079 - A106 2.98124 -0.00068 -0.00507 0.00448 -0.00075 2.98049 - A107 2.98262 -0.00131 -0.02488 -0.01390 -0.03875 2.94387 - A108 3.26973 0.00021 -0.00344 0.00171 -0.00178 3.26795 - D1 0.16135 0.00003 0.00066 0.01510 0.01562 0.17697 - D2 2.68668 -0.00015 -0.00395 0.01807 0.01402 2.70070 - D3 1.82768 0.00009 -0.00301 0.03319 0.03016 1.85784 - D4 -1.93017 -0.00008 -0.00761 0.03616 0.02856 -1.90161 - D5 -2.82127 0.00133 0.02554 0.02900 0.05436 -2.76691 - D6 -0.29594 0.00116 0.02093 0.03197 0.05277 -0.24317 - D7 -1.44205 -0.00011 0.00043 0.03148 0.03194 -1.41011 - D8 1.08328 -0.00029 -0.00417 0.03445 0.03035 1.11362 - D9 0.31472 0.00028 -0.00157 -0.00865 -0.01033 0.30439 - D10 2.96086 -0.00021 -0.00003 -0.00259 -0.00269 2.95817 - D11 -2.66652 0.00097 0.00350 -0.01313 -0.00958 -2.67610 - D12 -0.02038 0.00047 0.00504 -0.00706 -0.00194 -0.02232 - D13 -1.30481 0.00064 0.00268 -0.01228 -0.00975 -1.31456 - D14 1.34133 0.00014 0.00421 -0.00622 -0.00211 1.33922 - D15 2.00808 -0.00079 -0.00303 -0.03753 -0.04060 1.96748 - D16 -1.62897 -0.00129 -0.00149 -0.03146 -0.03295 -1.66192 - D17 1.84896 0.00053 -0.00130 0.02434 0.02315 1.87211 - D18 -1.79217 0.00047 0.00084 0.02553 0.02648 -1.76569 - D19 0.18381 0.00040 0.00313 0.00287 0.00602 0.18983 - D20 2.82586 0.00034 0.00528 0.00405 0.00935 2.83522 - D21 -1.43025 -0.00063 -0.02421 0.00953 -0.01457 -1.44483 - D22 1.21180 -0.00069 -0.02207 0.01072 -0.01124 1.20056 - D23 -2.80152 0.00064 -0.00084 0.00236 0.00124 -2.80028 - D24 -0.15947 0.00058 0.00130 0.00355 0.00457 -0.15490 - D25 -2.67894 0.00065 0.00058 0.00215 0.00271 -2.67623 - D26 -0.07316 0.00065 -0.00126 0.00597 0.00468 -0.06848 - D27 -1.31319 0.00009 -0.00080 0.01091 0.00996 -1.30322 - D28 1.29259 0.00010 -0.00264 0.01472 0.01193 1.30452 - D29 0.31056 -0.00050 -0.00118 -0.00405 -0.00525 0.30530 - D30 2.91634 -0.00050 -0.00302 -0.00024 -0.00329 2.91305 - D31 1.93853 0.00029 0.00521 0.00748 0.01289 1.95141 - D32 -1.73888 0.00030 0.00337 0.01129 0.01486 -1.72402 - D33 2.01560 -0.00118 -0.00612 -0.02762 -0.03372 1.98188 - D34 -1.67072 0.00015 -0.00177 -0.02136 -0.02309 -1.69381 - D35 -1.26283 -0.00150 -0.00689 -0.02063 -0.02746 -1.29029 - D36 1.33404 -0.00016 -0.00254 -0.01437 -0.01684 1.31721 - D37 -2.62125 -0.00134 -0.00894 -0.02169 -0.03075 -2.65200 - D38 -0.02438 -0.00000 -0.00459 -0.01543 -0.02013 -0.04450 - D39 0.32806 0.00002 -0.00451 0.00498 0.00036 0.32842 - D40 2.92493 0.00136 -0.00016 0.01124 0.01099 2.93592 - D41 -1.50808 0.00207 0.01782 -0.00078 0.01722 -1.49086 - D42 1.22391 -0.00073 -0.01924 -0.00568 -0.02526 1.19865 - D43 -2.87365 0.00263 0.01856 -0.00399 0.01423 -2.85942 - D44 -0.14166 -0.00017 -0.01850 -0.00889 -0.02825 -0.16991 - D45 1.76210 0.00306 0.01943 0.00602 0.02570 1.78779 - D46 -1.78910 0.00027 -0.01762 0.00112 -0.01679 -1.80588 - D47 0.12876 0.00239 0.00868 0.00081 0.00994 0.13870 - D48 2.86075 -0.00041 -0.02838 -0.00408 -0.03254 2.82821 - D49 -0.57062 -0.00105 -0.00021 -0.02222 -0.02244 -0.59306 - D50 1.55470 -0.00121 -0.00547 -0.02390 -0.02938 1.52531 - D51 -2.66352 -0.00048 -0.00768 -0.01008 -0.01772 -2.68124 - D52 3.10443 -0.00042 0.01486 -0.04636 -0.03159 3.07284 - D53 -1.05344 -0.00058 0.00959 -0.04805 -0.03854 -1.09198 - D54 1.01153 0.00015 0.00738 -0.03422 -0.02688 0.98465 - D55 -1.39246 -0.00233 0.01223 -0.04346 -0.03098 -1.42344 - D56 0.65591 0.00041 -0.00322 -0.01329 -0.01660 0.63931 - D57 2.72961 0.00142 0.00874 -0.01944 -0.01079 2.71881 - D58 1.13747 -0.00244 0.00993 -0.04384 -0.03370 1.10377 - D59 -3.09734 0.00029 -0.00553 -0.01367 -0.01933 -3.11667 - D60 -1.02365 0.00130 0.00644 -0.01982 -0.01352 -1.03717 - D61 -0.71062 0.00029 -0.00028 0.01088 0.01061 -0.70001 - D62 -2.80171 0.00063 0.00259 0.01529 0.01786 -2.78385 - D63 1.40887 -0.00013 0.00147 0.01027 0.01169 1.42056 - D64 2.85649 -0.00007 -0.00353 0.00639 0.00287 2.85935 - D65 0.76540 0.00027 -0.00066 0.01080 0.01012 0.77551 - D66 -1.30721 -0.00049 -0.00178 0.00577 0.00395 -1.30326 - D67 0.47723 0.00003 0.00059 -0.00412 -0.00354 0.47368 - D68 2.56128 -0.00003 -0.00119 -0.00175 -0.00296 2.55832 - D69 -1.61518 0.00004 -0.00100 -0.00318 -0.00420 -1.61937 - D70 3.12072 0.00003 0.00056 0.00440 0.00498 3.12570 - D71 -1.07841 -0.00002 -0.00122 0.00677 0.00556 -1.07285 - D72 1.02831 0.00005 -0.00103 0.00534 0.00433 1.03265 - D73 0.82504 0.00010 -0.00284 0.01253 0.00967 0.83471 - D74 2.92227 -0.00041 -0.00084 -0.00074 -0.00159 2.92068 - D75 -1.25873 -0.00042 -0.00143 0.00155 0.00011 -1.25861 - D76 -1.27876 0.00085 -0.00163 0.02628 0.02466 -1.25409 - D77 0.81848 0.00034 0.00037 0.01301 0.01340 0.83187 - D78 2.92066 0.00032 -0.00021 0.01531 0.01510 2.93576 - D79 2.92310 -0.00009 -0.00004 0.00579 0.00574 2.92883 - D80 -1.26286 -0.00060 0.00196 -0.00747 -0.00553 -1.26839 - D81 0.83933 -0.00061 0.00137 -0.00518 -0.00382 0.83550 - D82 -0.60983 0.00001 -0.00276 -0.00162 -0.00440 -0.61423 - D83 1.49857 0.00036 -0.00037 -0.00193 -0.00231 1.49626 - D84 -2.70179 0.00037 0.00140 -0.00223 -0.00084 -2.70263 - D85 2.95295 -0.00072 -0.00513 -0.00067 -0.00582 2.94712 - D86 -1.22184 -0.00037 -0.00274 -0.00098 -0.00373 -1.22557 - D87 0.86099 -0.00036 -0.00098 -0.00128 -0.00226 0.85873 - D88 2.50848 0.00005 -0.00105 -0.00146 -0.00250 2.50598 - D89 -1.66489 -0.00038 -0.00166 -0.00146 -0.00312 -1.66801 - D90 0.42865 -0.00020 -0.00144 -0.00111 -0.00255 0.42611 - D91 -1.12978 0.00036 0.00103 -0.00056 0.00047 -1.12931 - D92 0.98004 -0.00007 0.00041 -0.00056 -0.00015 0.97989 - D93 3.07358 0.00011 0.00063 -0.00021 0.00042 3.07400 - D94 -0.71888 0.00018 -0.00101 0.00461 0.00362 -0.71527 - D95 -2.80663 -0.00000 -0.00321 0.00503 0.00183 -2.80480 - D96 1.39487 0.00023 -0.00236 0.00467 0.00232 1.39719 - D97 2.87684 0.00040 0.00447 0.00052 0.00499 2.88182 - D98 0.78909 0.00022 0.00227 0.00094 0.00320 0.79229 - D99 -1.29260 0.00045 0.00312 0.00058 0.00369 -1.28891 - D100 -1.55877 0.00002 0.00327 -0.00565 -0.00238 -1.56115 - D101 0.53357 -0.00020 0.00089 -0.00475 -0.00387 0.52970 - D102 2.62111 -0.00017 0.00244 -0.00664 -0.00420 2.61691 - D103 1.04792 -0.00004 0.00092 -0.00254 -0.00162 1.04631 - D104 3.14026 -0.00026 -0.00147 -0.00164 -0.00311 3.13716 - D105 -1.05538 -0.00023 0.00009 -0.00353 -0.00344 -1.05882 - D106 0.85209 -0.00010 0.00142 -0.00130 0.00012 0.85221 - D107 2.94054 -0.00002 0.00222 -0.00119 0.00104 2.94158 - D108 -1.23629 0.00001 0.00238 -0.00136 0.00103 -1.23527 - D109 -1.23267 -0.00016 -0.00087 -0.00017 -0.00104 -1.23372 - D110 0.85577 -0.00007 -0.00007 -0.00006 -0.00013 0.85565 - D111 2.96212 -0.00004 0.00009 -0.00023 -0.00014 2.96199 - D112 2.94618 -0.00019 -0.00120 -0.00094 -0.00215 2.94403 - D113 -1.24856 -0.00011 -0.00039 -0.00083 -0.00123 -1.24979 - D114 0.85779 -0.00008 -0.00024 -0.00100 -0.00124 0.85655 - D115 -0.69740 -0.00214 -0.00134 -0.00546 -0.00671 -0.70411 - D116 1.41085 0.00163 -0.00364 0.00136 -0.00222 1.40863 - D117 -2.78921 0.00092 -0.00904 0.00378 -0.00517 -2.79438 - D118 2.91136 -0.00288 0.00218 -0.01446 -0.01222 2.89914 - D119 -1.26357 0.00089 -0.00012 -0.00764 -0.00773 -1.27130 - D120 0.81955 0.00018 -0.00552 -0.00523 -0.01068 0.80887 - D121 2.55875 0.00095 -0.00040 0.00305 0.00261 2.56135 - D122 -1.61846 0.00056 0.00229 0.00142 0.00366 -1.61480 - D123 0.47310 0.00076 0.00004 0.00198 0.00197 0.47507 - D124 -1.11697 -0.00051 -0.00142 0.00446 0.00310 -1.11386 - D125 0.98901 -0.00089 0.00128 0.00283 0.00416 0.99317 - D126 3.08057 -0.00069 -0.00098 0.00339 0.00246 3.08304 - D127 -0.54410 -0.00033 0.00721 -0.00539 0.00116 -0.54294 - D128 -2.62090 -0.00149 0.00764 -0.01158 -0.00433 -2.62523 - D129 1.54559 0.00223 0.05698 -0.01483 0.04200 1.58759 - D130 2.93491 0.00089 0.02590 0.01852 0.04432 2.97923 - D131 0.85811 -0.00028 0.02633 0.01234 0.03883 0.89694 - D132 -1.25858 0.00345 0.07567 0.00908 0.08516 -1.17343 - D133 2.46844 0.00058 0.02747 0.00227 0.02891 2.49735 - D134 -1.70165 0.00011 0.01286 -0.00282 0.00947 -1.69218 - D135 0.42189 -0.00364 -0.01344 0.00098 -0.01324 0.40865 - D136 -1.09885 0.00268 0.02048 -0.00651 0.01459 -1.08426 - D137 1.01424 0.00221 0.00587 -0.01160 -0.00484 1.00940 - D138 3.13778 -0.00153 -0.02042 -0.00780 -0.02755 3.11023 - D139 0.80758 -0.00063 -0.02400 0.00585 -0.01803 0.78955 - D140 2.88641 -0.00007 -0.01922 0.00854 -0.01080 2.87561 - D141 -1.31574 0.00329 -0.00690 0.01623 0.00948 -1.30626 - D142 -1.28431 -0.00168 -0.01179 -0.00039 -0.01208 -1.29638 - D143 0.79452 -0.00113 -0.00702 0.00231 -0.00485 0.78968 - D144 2.87556 0.00224 0.00531 0.01000 0.01543 2.89099 - D145 2.89136 -0.00040 -0.01039 -0.00043 -0.01075 2.88062 - D146 -1.31299 0.00016 -0.00561 0.00227 -0.00352 -1.31651 - D147 0.76804 0.00352 0.00671 0.00996 0.01676 0.78480 - Item Value Threshold Converged? - Maximum Force 0.041497 0.000015 NO - RMS Force 0.004219 0.000010 NO - Maximum Displacement 0.636603 0.000060 NO - RMS Displacement 0.076097 0.000040 NO - Predicted change in Energy=-2.727758D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 20:23:52 2022, MaxMem= 6039797760 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.342384 42.101910 23.467226 - 2 8 0 37.054176 43.756303 23.190336 - 3 8 0 39.526100 43.675021 24.132825 - 4 6 0 37.723239 45.009915 23.363742 - 5 6 0 38.781395 44.855779 24.426769 - 6 6 0 35.972738 43.852107 22.257043 - 7 6 0 40.776077 43.594347 24.827788 - 8 1 0 38.165190 45.309064 22.397930 - 9 1 0 37.006119 45.772791 23.676292 - 10 1 0 39.443541 45.724014 24.413937 - 11 1 0 38.341800 44.764569 25.424218 - 12 1 0 36.358143 44.114047 21.274796 - 13 1 0 35.509425 42.868814 22.207149 - 14 1 0 35.244575 44.585620 22.603706 - 15 1 0 41.248083 42.656021 24.544545 - 16 1 0 41.409080 44.433325 24.535425 - 17 1 0 40.606887 43.618952 25.906538 - 18 8 0 39.685124 40.626684 24.153702 - 19 8 0 37.532029 41.590461 25.322779 - 20 6 0 39.221045 39.925260 25.311742 - 21 6 0 38.458594 40.901938 26.167937 - 22 6 0 40.634274 39.874900 23.389071 - 23 6 0 36.521639 42.294885 26.052962 - 24 1 0 38.583306 39.093899 24.993769 - 25 1 0 40.069057 39.527021 25.872789 - 26 1 0 37.919127 40.366637 26.952656 - 27 1 0 39.129071 41.631963 26.634772 - 28 1 0 41.538049 39.717713 23.979283 - 29 1 0 40.209674 38.910044 23.102256 - 30 1 0 40.871807 40.456833 22.502539 - 31 1 0 36.977168 43.041145 26.707869 - 32 1 0 35.876010 42.784147 25.327529 - 33 1 0 35.946676 41.586284 26.650487 - 34 8 0 37.141863 40.777015 22.386261 - 35 8 0 39.184603 42.177869 21.557257 - 36 6 0 37.747509 40.319192 21.171810 - 37 6 0 38.452548 41.491851 20.535876 - 38 6 0 36.185496 39.857344 22.926263 - 39 6 0 40.056260 43.178450 21.016205 - 40 1 0 38.447746 39.511763 21.406274 - 41 1 0 36.980898 39.935655 20.494992 - 42 1 0 39.140406 41.129637 19.767895 - 43 1 0 37.750450 42.192532 20.070316 - 44 1 0 35.350917 39.747507 22.231428 - 45 1 0 36.654445 38.884549 23.095557 - 46 1 0 35.832985 40.268610 23.869501 - 47 1 0 40.795910 42.702226 20.371154 - 48 1 0 39.481037 43.897212 20.433881 - 49 1 0 40.549919 43.674078 21.847723 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.114986 0.000000 - 3 O 2.078193 2.646753 0.000000 - 4 C 2.974986 1.431523 2.371442 0.000000 - 5 C 2.949109 2.391840 1.426597 1.507806 0.000000 - 6 C 3.184801 1.431685 4.021978 2.372669 3.688309 - 7 C 3.162493 4.069401 1.432454 3.669752 2.393905 - 8 H 3.385354 2.067202 2.744455 1.103451 2.168262 - 9 H 3.912120 2.074774 3.310494 1.092671 2.134416 - 10 H 3.902364 3.328386 2.069834 2.138290 1.091987 - 11 H 3.304478 2.768539 2.063342 2.165266 1.093832 - 12 H 3.576682 2.069235 4.289175 2.651369 4.044409 - 13 H 3.193993 2.034833 4.526795 3.289831 4.424989 - 14 H 4.063361 2.075224 4.636685 2.627062 3.988187 - 15 H 3.148134 4.542396 2.042816 4.399959 3.307167 - 16 H 3.997646 4.607908 2.069475 3.910335 2.663644 - 17 H 3.657819 4.474190 2.077812 4.088522 2.655538 - 18 O 2.109620 4.200533 3.052554 4.866800 4.333190 - 19 O 2.088381 3.076772 3.120529 3.945510 3.609162 - 20 C 2.985313 4.885957 3.942539 5.647286 5.028567 - 21 C 2.957581 4.357281 3.601561 5.027896 4.332289 - 22 C 3.196630 5.284116 4.027671 5.902808 5.414714 - 23 C 3.168341 3.257907 3.823413 4.005887 3.782747 - 24 H 3.381791 5.227678 4.755709 6.196446 5.793098 - 25 H 3.924053 5.845673 4.530804 6.469954 5.669630 - 26 H 3.916445 5.137414 4.634567 5.871857 5.222643 - 27 H 3.297435 4.547763 3.254452 4.907806 3.922900 - 28 H 4.019811 6.085867 4.442049 6.552791 5.848001 - 29 H 3.715910 5.783698 4.922840 6.592356 6.256683 - 30 H 3.167788 5.092532 3.850389 5.602295 5.236717 - 31 H 3.639746 3.590323 3.678275 3.951691 3.428054 - 32 H 3.163729 2.626929 3.942605 3.496106 3.680257 - 33 H 4.017268 4.231806 4.849095 5.067556 4.865198 - 34 O 2.089278 3.087132 4.139264 4.383025 4.846447 - 35 O 2.088800 3.114020 2.998606 3.663257 3.945615 - 36 C 2.966630 4.045849 4.815868 5.177647 5.678406 - 37 C 2.996184 3.758902 4.342440 4.572252 5.153950 - 38 C 3.159570 4.003276 5.214411 5.394907 5.828770 - 39 C 3.178649 3.751436 3.200152 3.782615 4.008823 - 40 H 3.311719 4.810513 5.092115 5.881008 6.147618 - 41 H 3.921795 4.676280 5.804716 5.876130 6.550440 - 42 H 3.907327 4.792164 5.067578 5.476772 5.976464 - 43 H 3.449289 3.558750 4.674900 4.334171 5.209070 - 44 H 4.002409 4.459937 6.039274 5.882429 6.533157 - 45 H 3.652216 4.889044 5.680752 6.223692 6.477007 - 46 H 3.133672 3.757203 5.031111 5.129213 5.481404 - 47 H 3.995726 4.802025 4.087654 4.870556 5.014387 - 48 H 3.704162 3.675263 3.705885 3.593333 4.165513 - 49 H 3.157168 3.745610 2.503975 3.474606 3.342988 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.454103 0.000000 - 8 H 2.636175 3.957423 0.000000 - 9 H 2.602148 4.503792 1.786813 0.000000 - 10 H 4.494741 2.546057 2.422942 2.547062 0.000000 - 11 H 4.059069 2.766017 3.079949 2.419877 1.776243 - 12 H 1.087179 5.693152 2.440269 2.989730 4.686776 - 13 H 1.088123 5.927206 3.611689 3.582116 5.338477 - 14 H 1.090155 6.043730 3.015909 2.379675 4.712132 - 15 H 5.873037 1.087875 4.599002 5.335015 3.561743 - 16 H 5.923062 1.090896 3.982289 4.681704 2.354567 - 17 H 5.903263 1.092214 4.596596 4.751690 2.830640 - 18 O 5.270909 3.232893 5.226626 5.821290 5.109684 - 19 O 4.116451 3.845051 4.773221 4.525416 4.643935 - 20 C 5.941617 4.014292 6.212123 6.463298 5.872062 - 21 C 5.493458 3.796814 5.807047 5.660671 5.224851 - 22 C 6.231339 3.990527 6.050526 6.930449 6.056429 - 23 C 4.139472 4.614097 5.014558 4.240178 4.794042 - 24 H 6.078263 5.008975 6.748442 6.987909 6.710785 - 25 H 6.968488 4.258527 7.009377 7.294919 6.397050 - 26 H 6.163255 4.805761 6.725597 6.387069 6.121309 - 27 H 5.835751 3.135087 5.692185 5.514163 4.666464 - 28 H 7.143670 4.040899 6.718635 7.569292 6.375857 - 29 H 6.564298 5.024040 6.754513 7.595366 6.981237 - 30 H 5.965655 3.906398 5.557055 6.676875 5.782438 - 31 H 4.634263 4.274628 5.013026 4.080832 4.306148 - 32 H 3.252350 4.991675 4.494230 3.596627 4.712191 - 33 H 4.943378 5.538742 6.071667 5.243577 5.860976 - 34 O 3.292377 5.206335 4.646160 5.161433 5.820824 - 35 O 3.689017 3.903278 3.398575 4.707395 4.561011 - 36 C 4.099882 5.767585 5.155254 6.046804 6.526869 - 37 C 3.831798 5.314112 4.256869 5.502801 5.825172 - 38 C 4.056014 6.217268 5.824051 6.019010 6.873561 - 39 C 4.320723 3.901189 3.166200 4.807290 4.289511 - 40 H 5.068339 5.813379 5.888286 6.814084 6.973500 - 41 H 4.411327 6.823674 5.822133 6.647816 7.411332 - 42 H 4.862286 5.861121 5.033462 6.433478 6.541093 - 43 H 3.270508 5.809738 3.911849 5.135694 5.848501 - 44 H 4.151512 7.139441 6.235284 6.413374 7.565154 - 45 H 5.083745 6.493895 6.636521 6.921619 7.503030 - 46 H 3.932048 6.034319 5.745509 5.631127 6.564599 - 47 H 5.304884 4.545093 4.221861 5.891929 5.225342 - 48 H 3.954000 4.590782 2.753591 4.489571 4.379435 - 49 H 4.598894 2.989698 2.943270 4.506305 3.465799 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.644973 0.000000 - 13 H 4.686765 1.772063 0.000000 - 14 H 4.192864 1.796780 1.781803 0.000000 - 15 H 3.696794 6.060413 6.200072 6.597902 0.000000 - 16 H 3.210590 6.020432 6.532571 6.461877 1.784604 - 17 H 2.583736 6.304758 6.342894 6.371620 1.787007 - 18 O 4.532199 5.614143 5.123737 6.147694 2.591102 - 19 O 3.277343 4.912500 3.928392 4.647234 3.943365 - 20 C 4.919821 6.483755 5.663844 6.698114 3.486335 - 21 C 3.935312 6.218711 5.315453 6.050056 3.673345 - 22 C 5.771146 6.381678 6.051821 7.201148 3.073519 - 23 C 3.131716 5.115363 4.017990 4.333096 4.974437 - 24 H 5.692109 6.632043 5.609276 6.857005 4.471192 - 25 H 5.533222 7.480189 6.737562 7.716991 3.597913 - 26 H 4.675102 6.979817 5.881105 6.623172 4.703427 - 27 H 3.449414 6.524425 5.851109 6.329525 3.147691 - 28 H 6.146105 7.312553 7.029524 8.074438 3.006204 - 29 H 6.569318 6.727224 6.210106 7.557309 4.146184 - 30 H 5.787378 5.937654 5.887279 6.980176 3.024534 - 31 H 2.545618 5.572485 4.737135 4.715022 4.803021 - 32 H 3.164102 4.292520 3.142980 3.326143 5.430346 - 33 H 4.164355 5.954573 4.645355 5.085803 5.803813 - 34 O 5.154573 3.603520 2.659429 4.260570 5.004987 - 35 O 4.728079 3.437650 3.795615 4.734568 3.662032 - 36 C 6.180415 4.042508 3.547044 5.149506 5.393527 - 37 C 5.883778 3.436342 3.653923 4.913086 5.023917 - 38 C 5.913568 4.569099 3.169093 4.831766 6.006764 - 39 C 4.988560 3.823385 4.710406 5.258574 3.760660 - 40 H 6.614156 5.056159 4.532651 6.118674 5.251380 - 41 H 7.033330 4.295914 3.701370 5.392927 6.481369 - 42 H 6.770857 4.349534 4.707305 5.929852 5.439535 - 43 H 5.969032 2.661111 3.169480 4.292359 5.697981 - 44 H 6.656590 4.582174 3.125423 4.853579 6.970404 - 45 H 6.545568 5.545323 4.239659 5.893374 6.117604 - 46 H 5.378192 4.668584 3.103090 4.537074 5.956401 - 47 H 5.984094 4.743794 5.598710 6.272861 4.198070 - 48 H 5.191689 3.241392 4.469427 4.809330 4.643335 - 49 H 4.342382 4.253563 5.117051 5.435908 2.965927 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785125 0.000000 - 18 O 4.196219 3.588280 0.000000 - 19 O 4.871686 3.729651 2.632760 0.000000 - 20 C 5.070781 3.989700 1.431230 2.371875 0.000000 - 21 C 4.882742 3.473566 2.374297 1.430692 1.506089 - 22 C 4.763790 4.511797 1.432035 4.038106 2.386716 - 23 C 5.546434 4.296958 4.049410 1.431876 3.667605 - 24 H 6.058428 5.040251 2.066191 2.728782 1.094979 - 25 H 5.258900 4.127263 2.076517 3.316143 1.092013 - 26 H 5.878838 4.346949 3.319716 2.074630 2.140655 - 27 H 4.177719 2.581161 2.734133 2.067266 2.161412 - 28 H 4.750045 4.449836 2.071227 4.621728 2.680864 - 29 H 5.830883 5.495052 2.080275 4.391486 2.624858 - 30 H 4.498198 4.653643 2.040442 4.515859 3.301394 - 31 H 5.128307 3.761762 4.436938 2.081064 4.085694 - 32 H 5.827700 4.838734 4.532314 2.041399 4.400312 - 33 H 6.512833 5.138362 4.596821 2.067890 3.908034 - 34 O 6.016365 5.698714 3.100746 3.071981 3.688756 - 35 O 4.347973 4.797485 3.065653 4.153939 4.378554 - 36 C 6.453456 6.440660 3.569395 4.346620 4.411975 - 37 C 5.778386 6.165205 3.918728 4.875605 5.084653 - 38 C 7.128452 6.525368 3.787596 3.249637 3.861305 - 39 C 3.973631 4.940910 4.061175 5.238323 5.452749 - 40 H 6.540860 6.463997 3.212867 4.527531 4.002705 - 41 H 7.494193 7.483268 4.601795 5.133192 5.312197 - 42 H 6.228208 6.784556 4.448031 5.801377 5.673734 - 43 H 6.192248 6.652473 4.782143 5.291368 5.897094 - 44 H 7.997914 7.491311 4.822182 4.208347 4.949527 - 45 H 7.447731 6.777756 3.652358 3.612843 3.547110 - 46 H 6.991506 6.177739 3.879171 2.597318 3.698229 - 47 H 4.551245 5.613964 4.455266 6.033866 5.882274 - 48 H 4.563708 5.594188 4.957325 5.746395 6.295834 - 49 H 2.922046 4.059589 3.918165 5.052240 5.274369 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.675662 0.000000 - 23 C 2.388581 5.465017 0.000000 - 24 H 2.159451 2.718729 3.952047 0.000000 - 25 H 2.138013 2.570864 4.503078 1.779810 0.000000 - 26 H 1.092408 4.506991 2.545695 2.428628 2.548189 - 27 H 1.095632 3.985910 2.752576 3.071240 2.427956 - 28 H 3.959248 1.090810 6.008855 3.185723 2.404094 - 29 H 4.053681 1.092473 5.810802 2.501340 2.841881 - 30 H 4.410993 1.086741 5.908291 3.647061 3.587135 - 31 H 2.657509 5.866340 1.092389 4.593318 4.754598 - 32 H 3.304351 5.904440 1.087412 4.588984 5.337399 - 33 H 2.647813 5.961480 1.090750 3.988547 4.673265 - 34 O 4.006303 3.743844 4.016628 3.421949 4.720892 - 35 O 4.838747 3.280359 5.226513 4.656399 5.141310 - 36 C 5.080012 3.667022 5.406640 4.099667 5.302482 - 37 C 5.662875 3.938932 5.900128 5.063604 5.912385 - 38 C 4.094704 4.472821 3.978799 3.256827 4.886018 - 39 C 5.854519 4.108288 6.216362 5.888477 6.076142 - 40 H 4.960458 2.973929 5.748684 3.614292 4.751698 - 41 H 5.941346 4.661173 6.055403 4.849253 6.214853 - 42 H 6.440284 4.113262 6.907808 5.635987 6.379694 - 43 H 6.272806 4.970110 6.108396 5.876697 6.793348 - 44 H 5.146501 5.410197 4.739604 4.301868 5.963972 - 45 H 4.094427 4.111689 4.516001 2.714321 4.448074 - 46 H 3.546510 4.841301 3.057374 3.195026 4.744199 - 47 H 6.504367 4.138565 7.121675 6.267712 6.393608 - 48 H 6.549539 5.122704 6.549775 6.683585 7.001860 - 49 H 5.542802 4.100807 5.984417 5.894337 5.799178 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779343 0.000000 - 28 H 4.728493 4.064376 0.000000 - 29 H 4.711035 4.588596 1.784961 0.000000 - 30 H 5.341348 4.636098 1.780716 1.786235 0.000000 - 31 H 2.846085 2.573291 6.268335 6.365182 6.287423 - 32 H 3.558050 3.690368 6.578714 6.224240 6.193138 - 33 H 2.338676 3.182761 6.472275 6.158357 6.537434 - 34 O 4.650216 4.767575 4.794402 3.661925 3.745466 - 35 O 5.830294 5.107079 4.178192 3.757190 2.588858 - 36 C 5.783587 5.785847 4.755194 3.431410 3.398680 - 37 C 6.536491 6.137902 4.952266 4.042218 3.285094 - 38 C 4.413241 5.056376 5.456938 4.137917 4.743463 - 39 C 6.907610 5.900813 4.790849 4.753360 3.206479 - 40 H 5.636719 5.683013 4.026507 2.518493 2.823300 - 41 H 6.539682 6.722276 5.740680 4.274891 4.409200 - 42 H 7.327652 6.885234 5.047575 4.145828 3.305857 - 43 H 7.122426 6.731041 5.979186 5.100507 4.321023 - 44 H 5.410085 6.100414 6.429346 5.006716 5.572869 - 45 H 4.321252 5.118407 5.032367 3.555327 4.539812 - 46 H 3.723902 4.513273 5.732652 4.646480 5.224341 - 47 H 7.552948 6.569378 4.740958 4.709908 3.096830 - 48 H 7.576209 6.611072 5.854006 5.702892 4.248505 - 49 H 6.627259 5.394893 4.601388 4.938182 3.298948 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784358 0.000000 - 33 H 1.783768 1.786082 0.000000 - 34 O 4.881568 3.779157 4.501890 0.000000 - 35 O 5.669817 5.052654 6.064251 2.611977 0.000000 - 36 C 6.216945 5.181555 5.904610 1.432236 2.380859 - 37 C 6.532271 5.591826 6.608841 2.377564 1.431692 - 38 C 5.006384 3.798426 4.112920 1.432492 4.031582 - 39 C 6.472612 6.018096 7.153237 4.017169 1.433068 - 40 H 6.536516 5.718266 6.169340 2.065567 2.770175 - 41 H 6.945784 5.717351 6.456338 2.076221 3.318470 - 42 H 7.516429 6.656066 7.601217 3.312757 2.074261 - 43 H 6.736113 5.612649 6.849802 2.781667 2.065914 - 44 H 5.790619 4.368380 4.823288 2.071557 4.588933 - 45 H 5.516360 4.560101 4.520822 2.078967 4.428772 - 46 H 4.129460 2.907856 3.079460 2.042459 4.497231 - 47 H 7.406188 6.984110 8.011892 4.595558 2.068357 - 48 H 6.809195 6.179233 7.515203 4.361095 2.075087 - 49 H 6.065160 5.894612 6.972465 4.505312 2.046240 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508848 0.000000 - 38 C 2.394011 3.677647 0.000000 - 39 C 3.678301 2.376389 5.446180 0.000000 - 40 H 1.094187 2.162953 2.747284 4.022941 0.000000 - 41 H 1.092188 2.142235 2.559272 4.499470 1.778134 - 42 H 2.137279 1.092769 4.508382 2.568015 2.404491 - 43 H 2.173178 1.095738 4.007320 2.680205 3.075310 - 44 H 2.682026 3.941795 1.091504 5.948814 3.213535 - 45 H 2.637004 4.072243 1.093116 5.859491 2.542244 - 46 H 3.308398 4.412651 1.087705 5.868945 3.671142 - 47 H 3.951285 2.642629 5.989812 1.090854 4.094435 - 48 H 4.043746 2.618005 5.778675 1.089312 4.609273 - 49 H 4.423304 3.298791 5.897363 1.086632 4.683894 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.572496 0.000000 - 43 H 2.421994 1.775721 0.000000 - 44 H 2.389026 4.726469 4.050470 0.000000 - 45 H 2.823886 4.721626 4.614766 1.786225 0.000000 - 46 H 3.579926 5.338874 4.670328 1.785279 1.785892 - 47 H 4.714188 2.361705 3.102438 6.468302 6.256897 - 48 H 4.684908 2.866887 2.456226 6.124468 6.340420 - 49 H 5.342620 3.575834 3.631967 6.526469 6.298523 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.541525 0.000000 - 48 H 6.186964 1.777869 0.000000 - 49 H 6.159080 1.784731 1.786406 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3656572 0.3635730 0.3173970 - Leave Link 202 at Wed May 18 20:23:52 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2039.5890874990 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2909 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.84D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 207 - GePol: Fraction of low-weight points (<1% of avg) = 7.12% - GePol: Cavity surface area = 369.302 Ang**2 - GePol: Cavity volume = 447.823 Ang**3 - Leave Link 301 at Wed May 18 20:23:52 2022, MaxMem= 6039797760 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108278. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.21D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 20:23:53 2022, MaxMem= 6039797760 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 20:23:53 2022, MaxMem= 6039797760 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.052983 -0.025689 0.117862 - Rot= 1.000000 0.000681 -0.000080 0.000296 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.099094 0.053765 0.050246 - Rot= 1.000000 0.000451 0.000164 0.000730 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 8.74D-02 - Max alpha theta= 2.586 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 20:23:55 2022, MaxMem= 6039797760 cpu: 44.4 elap: 1.7 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25386843. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 624. - Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2016 113. - Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 624. - Iteration 1 A^-1*A deviation from orthogonality is 3.19D-14 for 2629 2600. - E= -1126.63641893095 - DIIS: error= 1.92D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63641893095 IErMin= 1 ErrMin= 1.92D-03 - ErrMax= 1.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 4.50D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 29.981 Goal= None Shift= 0.000 - GapD= 29.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.22D-04 MaxDP=8.15D-03 OVMax= 9.70D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.22D-04 CP: 1.00D+00 - E= -1126.64173759087 Delta-E= -0.005318659914 Rises=F Damp=F - DIIS: error= 3.75D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64173759087 IErMin= 2 ErrMin= 3.75D-04 - ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 4.50D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 - Coeff-Com: -0.133D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.132D+00 0.113D+01 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.68D-05 MaxDP=1.15D-03 DE=-5.32D-03 OVMax= 3.56D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.85D-05 CP: 1.00D+00 1.16D+00 - E= -1126.64211900110 Delta-E= -0.000381410230 Rises=F Damp=F - DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64211900110 IErMin= 3 ErrMin= 1.47D-04 - ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 1.76D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 - Coeff-Com: -0.586D-01 0.313D+00 0.746D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.585D-01 0.312D+00 0.746D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=7.17D-06 MaxDP=6.74D-04 DE=-3.81D-04 OVMax= 8.71D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 6.60D-06 CP: 1.00D+00 1.18D+00 1.06D+00 - E= -1126.64214990081 Delta-E= -0.000030899715 Rises=F Damp=F - DIIS: error= 8.57D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64214990081 IErMin= 4 ErrMin= 8.57D-05 - ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-06 BMatP= 3.63D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D-02-0.105D+00 0.323D+00 0.779D+00 - Coeff: 0.214D-02-0.105D+00 0.323D+00 0.779D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.81D-06 MaxDP=2.79D-04 DE=-3.09D-05 OVMax= 4.56D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.42D-06 CP: 1.00D+00 1.19D+00 1.21D+00 1.02D+00 - E= -1126.64215891457 Delta-E= -0.000009013755 Rises=F Damp=F - DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64215891457 IErMin= 5 ErrMin= 1.15D-05 - ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 9.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.420D-02-0.505D-01 0.533D-01 0.228D+00 0.765D+00 - Coeff: 0.420D-02-0.505D-01 0.533D-01 0.228D+00 0.765D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=4.50D-05 DE=-9.01D-06 OVMax= 1.05D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.38D-07 CP: 1.00D+00 1.19D+00 1.24D+00 1.07D+00 1.13D+00 - E= -1126.64215928241 Delta-E= -0.000000367840 Rises=F Damp=F - DIIS: error= 3.63D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64215928241 IErMin= 6 ErrMin= 3.63D-06 - ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 3.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.728D-03-0.247D-02-0.144D-01-0.159D-01 0.147D+00 0.885D+00 - Coeff: 0.728D-03-0.247D-02-0.144D-01-0.159D-01 0.147D+00 0.885D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.50D-07 MaxDP=2.11D-05 DE=-3.68D-07 OVMax= 3.75D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.96D-07 CP: 1.00D+00 1.19D+00 1.25D+00 1.09D+00 1.26D+00 - CP: 1.22D+00 - E= -1126.64215931652 Delta-E= -0.000000034118 Rises=F Damp=F - DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64215931652 IErMin= 7 ErrMin= 1.16D-06 - ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 2.16D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.228D-03 0.425D-02-0.833D-02-0.256D-01-0.449D-01 0.216D+00 - Coeff-Com: 0.859D+00 - Coeff: -0.228D-03 0.425D-02-0.833D-02-0.256D-01-0.449D-01 0.216D+00 - Coeff: 0.859D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.56D-07 MaxDP=8.38D-06 DE=-3.41D-08 OVMax= 1.30D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.58D-08 CP: 1.00D+00 1.19D+00 1.25D+00 1.10D+00 1.30D+00 - CP: 1.34D+00 1.09D+00 - E= -1126.64215931999 Delta-E= -0.000000003464 Rises=F Damp=F - DIIS: error= 5.80D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64215931999 IErMin= 8 ErrMin= 5.80D-07 - ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 2.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-03 0.180D-02-0.223D-02-0.873D-02-0.280D-01 0.255D-01 - Coeff-Com: 0.341D+00 0.671D+00 - Coeff: -0.133D-03 0.180D-02-0.223D-02-0.873D-02-0.280D-01 0.255D-01 - Coeff: 0.341D+00 0.671D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.45D-08 MaxDP=1.87D-06 DE=-3.46D-09 OVMax= 3.60D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.95D-08 CP: 1.00D+00 1.19D+00 1.25D+00 1.10D+00 1.31D+00 - CP: 1.36D+00 1.17D+00 1.07D+00 - E= -1126.64215932030 Delta-E= -0.000000000312 Rises=F Damp=F - DIIS: error= 1.74D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64215932030 IErMin= 9 ErrMin= 1.74D-07 - ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 3.89D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.775D-06-0.246D-03 0.986D-03 0.224D-02-0.157D-02-0.356D-01 - Coeff-Com: -0.473D-01 0.220D+00 0.861D+00 - Coeff: 0.775D-06-0.246D-03 0.986D-03 0.224D-02-0.157D-02-0.356D-01 - Coeff: -0.473D-01 0.220D+00 0.861D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.74D-08 MaxDP=8.76D-07 DE=-3.12D-10 OVMax= 2.01D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 6.79D-09 CP: 1.00D+00 1.19D+00 1.25D+00 1.10D+00 1.31D+00 - CP: 1.37D+00 1.20D+00 1.22D+00 1.13D+00 - E= -1126.64215932038 Delta-E= -0.000000000079 Rises=F Damp=F - DIIS: error= 2.53D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.64215932038 IErMin=10 ErrMin= 2.53D-08 - ErrMax= 2.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 4.40D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.919D-05-0.184D-03 0.414D-03 0.114D-02 0.121D-02-0.105D-01 - Coeff-Com: -0.323D-01 0.766D-02 0.192D+00 0.840D+00 - Coeff: 0.919D-05-0.184D-03 0.414D-03 0.114D-02 0.121D-02-0.105D-01 - Coeff: -0.323D-01 0.766D-02 0.192D+00 0.840D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.86D-09 MaxDP=2.07D-07 DE=-7.91D-11 OVMax= 5.37D-07 - - Error on total polarization charges = 0.03927 - SCF Done: E(RwB97X) = -1126.64215932 A.U. after 10 cycles - NFock= 10 Conv=0.39D-08 -V/T= 2.0043 - KE= 1.121846277922D+03 PE=-6.680847808097D+03 EE= 2.392770283356D+03 - Leave Link 502 at Wed May 18 20:30:54 2022, MaxMem= 6039797760 cpu: 11674.8 elap: 418.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108278. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 203 - Leave Link 701 at Wed May 18 20:30:59 2022, MaxMem= 6039797760 cpu: 134.5 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 20:30:59 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 20:34:14 2022, MaxMem= 6039797760 cpu: 5459.1 elap: 195.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45080543D+02 1.59086355D+02 8.86776738D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000766353 -0.000533713 -0.001871684 - 2 8 0.002709662 0.002559034 0.002990972 - 3 8 0.001468225 -0.002231760 -0.000121518 - 4 6 0.001660685 0.002681423 -0.004636031 - 5 6 -0.000902373 0.000338462 -0.000247891 - 6 6 -0.000599164 -0.007246405 0.002918730 - 7 6 -0.000510797 0.000518353 0.000738939 - 8 1 -0.001112717 -0.001241652 0.005031179 - 9 1 -0.000233321 -0.000080824 -0.000788560 - 10 1 -0.000533484 0.000483686 -0.000296141 - 11 1 -0.000194842 -0.000327144 0.000566520 - 12 1 0.001850498 0.003021484 -0.002523316 - 13 1 -0.000438564 0.000399780 0.000369329 - 14 1 0.000731678 0.000990093 -0.000613288 - 15 1 -0.000339319 0.000380513 0.000263926 - 16 1 0.000020474 0.000107666 -0.000168424 - 17 1 0.000241169 -0.000173518 0.000160095 - 18 8 -0.000402572 -0.000370067 0.000347655 - 19 8 -0.000293975 -0.000060175 -0.000110324 - 20 6 -0.000296133 -0.000359583 -0.000107081 - 21 6 0.000851556 0.000467904 0.000266345 - 22 6 -0.000044961 0.000553836 0.000520620 - 23 6 -0.000534793 -0.000155769 -0.000078907 - 24 1 0.000033652 0.000225911 -0.000183480 - 25 1 0.000175578 0.000015269 -0.000005624 - 26 1 -0.000000159 -0.000188818 -0.000348718 - 27 1 -0.000330166 -0.000177754 -0.000252639 - 28 1 0.000016755 -0.000133535 0.000248542 - 29 1 -0.000088297 0.000104863 0.000164177 - 30 1 0.000047611 -0.000043304 -0.000297403 - 31 1 0.000251775 0.000357950 -0.000143054 - 32 1 0.000107469 -0.000041759 0.000213856 - 33 1 0.000006709 0.000164213 -0.000217562 - 34 8 -0.000395538 0.000199627 -0.000380580 - 35 8 0.000583134 -0.000544781 -0.002357272 - 36 6 -0.000777296 0.001156502 0.001144810 - 37 6 -0.000214770 0.000299071 -0.000671402 - 38 6 0.000288037 -0.000630040 -0.000670551 - 39 6 0.001590194 -0.002086335 -0.000076986 - 40 1 -0.000310212 -0.000147945 0.000141064 - 41 1 0.000147400 0.000199361 0.000137545 - 42 1 0.000047311 0.000111251 0.000110251 - 43 1 0.001982884 0.000305174 -0.000690771 - 44 1 0.000361536 0.000183426 0.000180449 - 45 1 -0.000268697 0.000427417 0.000210793 - 46 1 0.000412080 -0.000021115 -0.000476593 - 47 1 0.000372368 -0.000046325 0.000364045 - 48 1 -0.005936275 0.000836242 0.001250297 - 49 1 -0.000433661 -0.000246190 -0.000004339 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007246405 RMS 0.001294810 - Leave Link 716 at Wed May 18 20:34:14 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007466740 RMS 0.000975352 - Search for a local minimum. - Step number 11 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .97535D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 6 5 7 8 - 4 10 9 11 - DE= -1.56D-03 DEPred=-2.73D-03 R= 5.71D-01 - TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.5227D-01 6.9923D-01 - Trust test= 5.71D-01 RLast= 2.33D-01 DXMaxT set to 2.52D-01 - ITU= 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00028 0.00043 0.00068 0.00164 - Eigenvalues --- 0.00233 0.00239 0.00336 0.00384 0.00440 - Eigenvalues --- 0.00598 0.00619 0.00670 0.00825 0.01076 - Eigenvalues --- 0.01135 0.01184 0.01862 0.02075 0.02300 - Eigenvalues --- 0.02506 0.02869 0.02985 0.03382 0.03510 - Eigenvalues --- 0.03907 0.04179 0.04196 0.04493 0.04528 - Eigenvalues --- 0.04654 0.04771 0.05033 0.05168 0.05277 - Eigenvalues --- 0.05490 0.05638 0.05933 0.06100 0.06210 - Eigenvalues --- 0.06221 0.06278 0.06281 0.06324 0.06376 - Eigenvalues --- 0.06456 0.06472 0.06477 0.06592 0.06596 - Eigenvalues --- 0.06895 0.07081 0.07574 0.08024 0.08074 - Eigenvalues --- 0.08270 0.08336 0.08406 0.08600 0.08872 - Eigenvalues --- 0.08995 0.09887 0.10693 0.11268 0.11621 - Eigenvalues --- 0.11843 0.12174 0.12529 0.12975 0.13257 - Eigenvalues --- 0.13411 0.13559 0.13582 0.13682 0.15559 - Eigenvalues --- 0.16649 0.17161 0.17793 0.18116 0.18324 - Eigenvalues --- 0.18696 0.18801 0.18991 0.19111 0.19213 - Eigenvalues --- 0.19406 0.19595 0.19951 0.20398 0.20958 - Eigenvalues --- 0.22417 0.24468 0.25512 0.27399 0.27808 - Eigenvalues --- 0.28219 0.28318 0.30573 0.31039 0.31258 - Eigenvalues --- 0.32050 0.32321 0.33132 0.33918 0.33934 - Eigenvalues --- 0.34004 0.34028 0.34111 0.34179 0.34254 - Eigenvalues --- 0.34322 0.34341 0.34412 0.34460 0.34530 - Eigenvalues --- 0.34624 0.34655 0.34694 0.34789 0.35082 - Eigenvalues --- 0.35201 0.35434 0.35462 0.35568 0.35700 - Eigenvalues --- 0.35741 0.35815 0.36044 0.36097 0.36234 - Eigenvalues --- 0.36967 0.37609 0.37857 0.38084 0.39433 - Eigenvalues --- 0.48071 1.40361 4.86958 6.81909 20.82086 - Eigenvalues --- 79.12394 - RFO step: Lambda=-5.26978766D-03 EMin= 5.60467228D-11 - Quartic linear search produced a step of -0.10906. - Maximum step size ( 0.252) exceeded in Quadratic search. - -- Step size scaled by 0.666 - Iteration 1 RMS(Cart)= 0.07699050 RMS(Int)= 0.00210677 - Iteration 2 RMS(Cart)= 0.00314494 RMS(Int)= 0.00060326 - Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00060324 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060324 - ITry= 1 IFail=0 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.99674 -0.00257 0.00137 -0.04617 -0.04448 3.95227 - R2 3.92721 0.00091 0.00082 0.06605 0.06685 3.99407 - R3 3.98660 0.00012 0.00072 -0.02266 -0.02218 3.96442 - R4 3.94647 -0.00055 -0.00081 0.01407 0.01297 3.95943 - R5 3.94816 0.00035 0.00001 0.01879 0.01875 3.96691 - R6 3.94726 -0.00019 0.00598 -0.00321 0.00316 3.95042 - R7 2.70519 -0.00040 0.00003 -0.00632 -0.00646 2.69873 - R8 2.70549 -0.00139 0.00020 -0.00661 -0.00641 2.69908 - R9 2.69588 0.00183 0.00236 -0.00068 0.00109 2.69697 - R10 2.70695 -0.00013 -0.00020 -0.00210 -0.00229 2.70465 - R11 2.84934 -0.00095 0.00009 -0.01057 -0.01018 2.83916 - R12 2.08522 -0.00516 -0.00402 0.00603 0.00201 2.08723 - R13 2.06485 -0.00014 0.00002 -0.00033 -0.00031 2.06454 - R14 2.06356 0.00007 0.00001 -0.00100 -0.00098 2.06257 - R15 2.06704 0.00059 -0.00018 0.00181 0.00163 2.06867 - R16 2.05447 0.00368 0.00278 -0.00127 0.00151 2.05598 - R17 2.05625 -0.00017 0.00001 -0.00350 -0.00349 2.05277 - R18 2.06009 -0.00004 -0.00019 0.00319 0.00300 2.06309 - R19 2.05579 -0.00056 -0.00000 -0.00211 -0.00211 2.05367 - R20 2.06149 0.00016 0.00001 -0.00018 -0.00018 2.06132 - R21 2.06399 0.00010 -0.00006 0.00119 0.00112 2.06511 - R22 2.70463 -0.00025 -0.00003 0.00059 0.00076 2.70539 - R23 2.70615 -0.00069 -0.00010 0.00164 0.00155 2.70770 - R24 2.70362 -0.00008 -0.00006 -0.00134 -0.00126 2.70236 - R25 2.70585 0.00022 0.00016 -0.00071 -0.00055 2.70530 - R26 2.84609 -0.00031 -0.00006 -0.00074 -0.00038 2.84572 - R27 2.06921 -0.00017 -0.00006 -0.00106 -0.00112 2.06809 - R28 2.06361 0.00014 0.00001 -0.00005 -0.00003 2.06357 - R29 2.06435 -0.00017 -0.00005 -0.00001 -0.00006 2.06429 - R30 2.07044 -0.00039 0.00001 -0.00145 -0.00144 2.06900 - R31 2.06133 0.00019 -0.00001 0.00103 0.00102 2.06235 - R32 2.06447 -0.00011 0.00005 0.00043 0.00048 2.06496 - R33 2.05364 0.00021 -0.00003 0.00434 0.00431 2.05795 - R34 2.06432 0.00029 0.00010 -0.00017 -0.00007 2.06424 - R35 2.05491 -0.00021 -0.00011 -0.00041 -0.00052 2.05439 - R36 2.06122 -0.00025 -0.00007 -0.00024 -0.00031 2.06091 - R37 2.70653 -0.00074 -0.00065 -0.00000 -0.00073 2.70580 - R38 2.70702 -0.00072 0.00007 0.00068 0.00075 2.70777 - R39 2.70551 -0.00164 0.00103 -0.01369 -0.01236 2.69315 - R40 2.70811 -0.00440 0.00019 -0.01929 -0.01910 2.68901 - R41 2.85131 0.00025 -0.00054 0.00009 -0.00112 2.85019 - R42 2.06771 -0.00003 0.00003 0.00090 0.00093 2.06864 - R43 2.06394 -0.00026 0.00001 -0.00150 -0.00150 2.06244 - R44 2.06503 -0.00008 -0.00003 -0.00069 -0.00072 2.06431 - R45 2.07064 -0.00081 -0.00029 0.00324 0.00295 2.07359 - R46 2.06264 -0.00043 -0.00006 -0.00070 -0.00076 2.06188 - R47 2.06569 -0.00045 -0.00006 -0.00097 -0.00103 2.06466 - R48 2.05546 -0.00053 0.00001 -0.00148 -0.00148 2.05399 - R49 2.06142 0.00008 0.00003 -0.00110 -0.00107 2.06034 - R50 2.05850 0.00301 0.00130 0.00690 0.00820 2.06670 - R51 2.05344 -0.00034 0.00003 0.00152 0.00155 2.05499 - A1 1.36612 -0.00087 -0.00077 -0.03256 -0.03345 1.33267 - A2 1.64240 -0.00023 -0.00078 -0.02722 -0.02790 1.61450 - A3 1.64919 0.00026 0.00056 0.00128 0.00185 1.65104 - A4 1.66838 -0.00115 0.00360 0.00233 0.00667 1.67505 - A5 1.63341 -0.00010 0.00114 -0.02889 -0.02874 1.60468 - A6 1.69293 -0.00078 -0.00210 -0.01496 -0.01727 1.67566 - A7 1.60647 0.00154 0.00257 0.06680 0.06878 1.67525 - A8 1.35574 -0.00001 -0.00010 -0.00054 -0.00016 1.35558 - A9 1.66157 0.00068 -0.00101 0.05687 0.05497 1.71653 - A10 1.63718 0.00164 -0.00283 0.04153 0.04030 1.67749 - A11 1.65232 0.00040 0.00079 -0.04485 -0.04440 1.60792 - A12 1.35068 -0.00130 -0.00081 -0.00639 -0.00723 1.34345 - 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D140 2.87561 -0.00019 -0.00112 0.02173 0.02096 2.89657 - D141 -1.30626 0.00015 -0.00186 0.04240 0.04087 -1.26539 - D142 -1.29638 -0.00038 -0.00009 0.01793 0.01798 -1.27841 - D143 0.78968 -0.00013 -0.00031 0.01657 0.01643 0.80610 - D144 2.89099 0.00022 -0.00105 0.03724 0.03634 2.92732 - D145 2.88062 -0.00047 -0.00007 0.02010 0.02004 2.90066 - D146 -1.31651 -0.00022 -0.00029 0.01874 0.01849 -1.29801 - D147 0.78480 0.00012 -0.00103 0.03941 0.03840 0.82321 - Item Value Threshold Converged? - Maximum Force 0.007467 0.000015 NO - RMS Force 0.000975 0.000010 NO - Maximum Displacement 0.294922 0.000060 NO - RMS Displacement 0.077203 0.000040 NO - Predicted change in Energy=-3.079712D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 20:34:15 2022, MaxMem= 6039797760 cpu: 6.0 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.398303 42.079234 23.425052 - 2 8 0 37.163644 43.751108 23.191352 - 3 8 0 39.573156 43.673682 24.163041 - 4 6 0 37.819085 45.011816 23.334532 - 5 6 0 38.831571 44.862468 24.434457 - 6 6 0 36.027513 43.784697 22.326425 - 7 6 0 40.784057 43.596381 24.922113 - 8 1 0 38.296532 45.280540 22.375480 - 9 1 0 37.090121 45.780356 23.601980 - 10 1 0 39.498666 45.726219 24.449137 - 11 1 0 38.349364 44.773217 25.413164 - 12 1 0 36.282620 44.117636 21.322549 - 13 1 0 35.600111 42.786356 22.301117 - 14 1 0 35.296563 44.486969 22.731916 - 15 1 0 41.271934 42.659277 24.667451 - 16 1 0 41.429057 44.437426 24.664298 - 17 1 0 40.557110 43.622748 25.990770 - 18 8 0 39.735840 40.650117 24.179854 - 19 8 0 37.527712 41.578846 25.263998 - 20 6 0 39.245400 39.946577 25.326184 - 21 6 0 38.432722 40.912009 26.147887 - 22 6 0 40.729761 39.917681 23.452718 - 23 6 0 36.485576 42.281399 25.949419 - 24 1 0 38.634981 39.102661 24.990216 - 25 1 0 40.081196 39.569333 25.919132 - 26 1 0 37.874049 40.368170 26.913007 - 27 1 0 39.068290 41.657476 26.636834 - 28 1 0 41.616297 39.791134 24.076481 - 29 1 0 40.339648 38.938648 23.163992 - 30 1 0 40.978559 40.495552 22.563826 - 31 1 0 36.908791 43.045833 26.604981 - 32 1 0 35.857136 42.748968 25.195555 - 33 1 0 35.899262 41.575275 26.538487 - 34 8 0 37.122940 40.780700 22.379156 - 35 8 0 39.178947 42.112550 21.486096 - 36 6 0 37.670201 40.324922 21.136995 - 37 6 0 38.376998 41.488074 20.487114 - 38 6 0 36.162786 39.871093 22.930423 - 39 6 0 39.996284 43.153827 20.964061 - 40 1 0 38.360056 39.497257 21.330367 - 41 1 0 36.868670 39.971287 20.486121 - 42 1 0 39.011949 41.130656 19.673237 - 43 1 0 37.679401 42.236303 20.090163 - 44 1 0 35.315984 39.780674 22.248329 - 45 1 0 36.621078 38.891089 23.082956 - 46 1 0 35.832770 40.277941 23.882770 - 47 1 0 40.712588 42.752242 20.246870 - 48 1 0 39.324971 43.875708 20.490459 - 49 1 0 40.514350 43.613773 21.802279 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.091449 0.000000 - 3 O 2.113568 2.599216 0.000000 - 4 C 2.990606 1.428107 2.356649 0.000000 - 5 C 2.992159 2.358477 1.427175 1.502421 0.000000 - 6 C 3.120293 1.428293 3.994629 2.394124 3.669895 - 7 C 3.199180 4.015827 1.431240 3.648963 2.377601 - 8 H 3.370507 2.070808 2.721605 1.104513 2.168050 - 9 H 3.929497 2.071683 3.304289 1.092507 2.137331 - 10 H 3.944623 3.306874 2.073718 2.138623 1.091466 - 11 H 3.348512 2.717920 2.066265 2.158434 1.094694 - 12 H 3.612716 2.098325 4.369567 2.684838 4.090953 - 13 H 3.097277 2.041543 4.476515 3.308241 4.393599 - 14 H 3.987282 2.058777 4.582445 2.646077 3.941564 - 15 H 3.183985 4.499890 2.041885 4.385576 3.296014 - 16 H 4.035129 4.564466 2.068558 3.889742 2.642048 - 17 H 3.691313 4.401003 2.076380 4.059790 2.633724 - 18 O 2.097881 4.148430 3.027984 4.838691 4.315834 - 19 O 2.095242 3.024422 3.127984 3.948800 3.629099 - 20 C 2.979951 4.833805 3.918117 5.626518 5.013224 - 21 C 2.962673 4.290937 3.587065 5.009983 4.324470 - 22 C 3.179430 5.242200 3.993724 5.868238 5.386822 - 23 C 3.173614 3.197930 3.829197 4.008872 3.802725 - 24 H 3.371312 5.197000 4.739053 6.190726 5.789896 - 25 H 3.918184 5.782744 4.493066 6.435676 5.637650 - 26 H 3.920256 5.079336 4.623384 5.862760 5.220993 - 27 H 3.307916 4.458960 3.231042 4.870042 3.895956 - 28 H 4.001906 6.024198 4.388177 6.498063 5.796661 - 29 H 3.701385 5.766066 4.899607 6.577666 6.243398 - 30 H 3.147615 5.054306 3.825331 5.565331 5.213327 - 31 H 3.642102 3.495028 3.668256 3.922953 3.421756 - 32 H 3.168715 2.593854 3.966104 3.526064 3.727387 - 33 H 4.024010 4.187627 4.852170 5.075516 4.881702 - 34 O 2.099199 3.079714 4.189885 4.393142 4.878986 - 35 O 2.090470 3.107123 3.123870 3.697524 4.046672 - 36 C 2.973709 4.026876 4.898202 5.178640 5.728120 - 37 C 2.996899 3.729136 4.440734 4.564627 5.212935 - 38 C 3.180893 4.015509 5.254488 5.416056 5.856480 - 39 C 3.124864 3.652591 3.268449 3.716376 4.039760 - 40 H 3.325022 4.794780 5.190200 5.892341 6.216365 - 41 H 3.926898 4.657502 5.877219 5.867168 6.585286 - 42 H 3.918223 4.760266 5.190402 5.467303 6.052121 - 43 H 3.415110 3.489701 4.716004 4.271874 5.205490 - 44 H 4.021037 4.479674 6.078251 5.900017 6.554627 - 45 H 3.666037 4.891412 5.723158 6.241940 6.509240 - 46 H 3.167984 3.783143 5.059654 5.162905 5.505911 - 47 H 3.988696 4.718338 4.181357 4.797050 5.052441 - 48 H 3.563406 3.461457 3.686498 3.412797 4.095395 - 49 H 3.076664 3.629823 2.542171 3.400997 3.364424 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.421971 0.000000 - 8 H 2.718161 3.938212 0.000000 - 9 H 2.595926 4.489729 1.791521 0.000000 - 10 H 4.508250 2.532222 2.437993 2.553761 0.000000 - 11 H 3.986994 2.748418 3.080210 2.424956 1.777204 - 12 H 1.087977 5.787185 2.552812 2.934706 4.765086 - 13 H 1.086277 5.865071 3.673849 3.588371 5.334371 - 14 H 1.091741 5.975174 3.123558 2.376280 4.705556 - 15 H 5.852429 1.086757 4.580084 5.325779 3.549404 - 16 H 5.921856 1.090802 3.970169 4.664584 2.331027 - 17 H 5.828456 1.092807 4.574802 4.730920 2.814521 - 18 O 5.197353 3.214059 5.173798 5.801131 5.088769 - 19 O 3.968087 3.845922 4.757852 4.539436 4.663621 - 20 C 5.838195 3.981433 6.169130 6.453766 5.851292 - 21 C 5.351723 3.773215 5.773531 5.655530 5.215228 - 22 C 6.191404 3.961679 5.986760 6.902189 6.020594 - 23 C 3.949153 4.611017 5.004742 4.256600 4.816258 - 24 H 5.984658 4.981634 6.716962 6.993240 6.701510 - 25 H 6.863613 4.207752 6.954163 7.272725 6.356687 - 26 H 6.009915 4.780497 6.700673 6.392902 6.117084 - 27 H 5.687796 3.105395 5.646357 5.488318 4.639603 - 28 H 7.088423 3.985928 6.636854 7.522114 6.312564 - 29 H 6.540659 4.998296 6.709372 7.586846 6.959164 - 30 H 5.948755 3.900576 5.488611 6.642806 5.753638 - 31 H 4.430419 4.260614 4.980805 4.065527 4.305762 - 32 H 3.055106 5.006739 4.506920 3.639924 4.762552 - 33 H 4.758094 5.527998 6.066837 5.265351 5.878046 - 34 O 3.197927 5.272425 4.650364 5.147128 5.864047 - 35 O 3.665209 4.072388 3.406731 4.721542 4.684061 - 36 C 4.010387 5.892849 5.146288 6.014516 6.594511 - 37 C 3.765318 5.468831 4.237358 5.457301 5.909115 - 38 C 3.962247 6.261050 5.841485 6.019163 6.907755 - 39 C 4.243251 4.059879 3.066622 4.722611 4.360112 - 40 H 4.981468 5.964833 5.877300 6.800757 7.058550 - 41 H 4.316985 6.938990 5.813487 6.595673 7.466031 - 42 H 4.794809 6.063899 5.003546 6.383428 6.645698 - 43 H 3.182314 5.902241 3.856281 5.023984 5.872809 - 44 H 4.067502 7.183910 6.256865 6.401259 7.595254 - 45 H 4.987189 6.546195 6.643248 6.924694 7.540952 - 46 H 3.841546 6.050415 5.776508 5.651225 6.591153 - 47 H 5.228808 4.751376 4.093971 5.792107 5.289347 - 48 H 3.775219 4.674025 2.566037 4.278294 4.373293 - 49 H 4.520581 3.131519 2.832912 4.433774 3.535519 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.629724 0.000000 - 13 H 4.603351 1.787658 0.000000 - 14 H 4.073159 1.759270 1.780397 0.000000 - 15 H 3.683238 6.181297 6.146971 6.541545 0.000000 - 16 H 3.187171 6.144539 6.502865 6.429932 1.785080 - 17 H 2.555650 6.348895 6.235778 6.248228 1.786175 - 18 O 4.521428 5.666799 5.019703 6.043603 2.575667 - 19 O 3.301722 4.850849 3.735290 4.454958 3.942385 - 20 C 4.909878 6.496530 5.522998 6.552763 3.449567 - 21 C 3.931373 6.179229 5.131715 5.855313 3.647706 - 22 C 5.752031 6.477214 5.989055 7.135656 3.047274 - 23 C 3.157599 4.982056 3.788025 4.078065 4.969453 - 24 H 5.693476 6.643445 5.478257 6.725751 4.439281 - 25 H 5.507781 7.499654 6.596923 7.565329 3.540101 - 26 H 4.677594 6.916962 5.682248 6.410106 4.673041 - 27 H 3.423750 6.484903 5.665781 6.122119 3.120597 - 28 H 6.105794 7.399384 6.951098 7.987350 2.948572 - 29 H 6.562179 6.831714 6.165438 7.510211 4.119785 - 30 H 5.773198 6.059052 5.851880 6.945844 3.031999 - 31 H 2.545493 5.426319 4.505909 4.435852 4.789620 - 32 H 3.218095 4.129705 2.906068 3.066660 5.441229 - 33 H 4.182844 5.815201 4.417183 4.830237 5.791497 - 34 O 5.162316 3.599680 2.519475 4.146869 5.097008 - 35 O 4.815518 3.526447 3.731801 4.718351 3.847145 - 36 C 6.207593 4.042832 3.420396 5.049809 5.557501 - 37 C 5.921056 3.463954 3.561916 4.849907 5.218007 - 38 C 5.914046 4.542328 3.035026 4.700644 6.074095 - 39 C 5.012912 3.853407 4.609674 5.195187 3.948033 - 40 H 6.671214 5.065936 4.402025 6.020512 5.441832 - 41 H 7.037524 4.270279 3.581629 5.282661 6.640598 - 42 H 6.830375 4.369385 4.613863 5.867235 5.690904 - 43 H 5.934570 2.647487 3.084529 4.209783 5.834104 - 44 H 6.644024 4.538799 3.019543 4.731115 7.043568 - 45 H 6.558679 5.525431 4.102042 5.761202 6.191957 - 46 H 5.374277 4.636848 2.974543 4.396351 5.989240 - 47 H 6.029905 4.758782 5.509856 6.206292 4.456798 - 48 H 5.098073 3.163353 4.282493 4.650359 4.766301 - 49 H 4.366917 4.288538 5.008313 5.371406 3.113552 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784242 0.000000 - 18 O 4.176766 3.576371 0.000000 - 19 O 4.873562 3.725987 2.629397 0.000000 - 20 C 5.037278 3.959355 1.431633 2.370363 0.000000 - 21 C 4.858767 3.447581 2.374838 1.430025 1.505889 - 22 C 4.731282 4.494334 1.432854 4.036498 2.390405 - 23 C 5.544185 4.286994 4.044336 1.431583 3.668303 - 24 H 6.030986 5.012671 2.064751 2.726260 1.094385 - 25 H 5.204773 4.081887 2.076644 3.314758 1.091995 - 26 H 5.852658 4.317594 3.319018 2.074829 2.139240 - 27 H 4.146353 2.548780 2.738092 2.065004 2.162486 - 28 H 4.687069 4.412215 2.069942 4.617644 2.684599 - 29 H 5.802955 5.475286 2.079829 4.391772 2.624572 - 30 H 4.489243 4.658425 2.044454 4.513624 3.306938 - 31 H 5.112297 3.744371 4.428644 2.081669 4.086618 - 32 H 5.846317 4.846196 4.525612 2.040759 4.398954 - 33 H 6.502547 5.117391 4.597651 2.067894 3.913947 - 34 O 6.093944 5.737117 3.175974 3.020462 3.726335 - 35 O 4.535307 4.946930 3.115313 4.157399 4.409324 - 36 C 6.594206 6.539804 3.692101 4.315644 4.491515 - 37 C 5.955049 6.292850 4.023053 4.852644 5.152372 - 38 C 7.182710 6.538404 3.864540 3.197659 3.904854 - 39 C 4.170398 5.079588 4.083837 5.202296 5.466115 - 40 H 6.703665 6.600460 3.367706 4.527611 4.117314 - 41 H 7.628937 7.565640 4.724948 5.083965 5.392186 - 42 H 6.456611 6.964859 4.589612 5.801762 5.780342 - 43 H 6.310909 6.709739 4.844637 5.217646 5.925464 - 44 H 8.055550 7.499120 4.901208 4.149630 4.994099 - 45 H 7.508605 6.807079 3.741538 3.578124 3.610152 - 46 H 7.016447 6.160421 3.932013 2.544204 3.720120 - 47 H 4.781929 5.811569 4.565231 6.057381 5.985301 - 48 H 4.707827 5.642302 4.917813 5.593960 6.231263 - 49 H 3.115485 4.188719 3.878427 5.004441 5.241800 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.678180 0.000000 - 23 C 2.388723 5.462031 0.000000 - 24 H 2.157510 2.723281 3.955299 0.000000 - 25 H 2.138358 2.573942 4.503855 1.781068 0.000000 - 26 H 1.092376 4.509060 2.552803 2.424387 2.549005 - 27 H 1.094868 3.990735 2.744491 3.070209 2.429283 - 28 H 3.960080 1.091348 6.002801 3.193298 2.408545 - 29 H 4.053906 1.092729 5.812613 2.503575 2.838196 - 30 H 4.415905 1.089020 5.902406 3.649640 3.594610 - 31 H 2.661673 5.858490 1.092351 4.597369 4.756111 - 32 H 3.303785 5.898825 1.087138 4.588480 5.336322 - 33 H 2.647813 5.966851 1.090585 3.999390 4.679314 - 34 O 3.992004 3.860893 3.924934 3.452495 4.769708 - 35 O 4.871391 3.330177 5.215747 4.651257 5.189780 - 36 C 5.102465 3.858669 5.328280 4.155964 5.408571 - 37 C 5.690282 4.098345 5.834691 5.102419 6.007718 - 38 C 4.072860 4.596980 3.876610 3.308321 4.937346 - 39 C 5.860250 4.147776 6.159546 5.871544 6.116252 - 40 H 5.021484 3.208836 5.709708 3.691312 4.901457 - 41 H 5.948681 4.869455 5.943989 4.915409 6.324515 - 42 H 6.504183 4.325120 6.862742 5.703082 6.526271 - 43 H 6.246380 5.097792 5.979811 5.894351 6.845307 - 44 H 5.118645 5.547819 4.617319 4.358140 6.018862 - 45 H 4.093895 4.251105 4.441753 2.781764 4.525078 - 46 H 3.506073 4.929022 2.951447 3.234209 4.764244 - 47 H 6.588341 4.279310 7.113957 6.335237 6.534839 - 48 H 6.448729 5.139493 6.356432 6.595898 6.970454 - 49 H 5.524220 4.053572 5.933381 5.834818 5.787365 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778986 0.000000 - 28 H 4.731095 4.065831 0.000000 - 29 H 4.709334 4.590100 1.785834 0.000000 - 30 H 5.345052 4.646353 1.786349 1.786717 0.000000 - 31 H 2.862950 2.567486 6.256755 6.362401 6.276773 - 32 H 3.561710 3.685125 6.570315 6.224043 6.183273 - 33 H 2.344601 3.171619 6.475270 6.168959 6.539342 - 34 O 4.614124 4.762451 4.904122 3.788975 3.870557 - 35 O 5.847819 5.171987 4.247323 3.773092 2.648545 - 36 C 5.779769 5.829115 4.949463 3.627178 3.606965 - 37 C 6.542113 6.190771 5.124083 4.185361 3.473608 - 38 C 4.363082 5.036924 5.573206 4.286046 4.869909 - 39 C 6.903168 5.939748 4.859970 4.767110 3.254311 - 40 H 5.671027 5.772931 4.269732 2.755541 3.061792 - 41 H 6.517144 6.746320 5.955091 4.503890 4.634965 - 42 H 7.368206 6.983724 5.288243 4.330480 3.553367 - 43 H 7.076652 6.717363 6.112998 5.234489 4.475899 - 44 H 5.352388 6.071339 6.560197 5.175389 5.716235 - 45 H 4.291968 5.125602 5.171981 3.719758 4.672413 - 46 H 3.654763 4.467278 5.807210 4.756291 5.316589 - 47 H 7.627482 6.688339 4.924507 4.815826 3.245254 - 48 H 7.460369 6.539447 5.898599 5.705428 4.296353 - 49 H 6.604897 5.412127 4.582451 4.872533 3.243261 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783420 0.000000 - 33 H 1.784968 1.784039 0.000000 - 34 O 4.799404 3.661754 4.407808 0.000000 - 35 O 5.676936 5.019915 6.047450 2.607402 0.000000 - 36 C 6.154833 5.063113 5.820285 1.431849 2.365122 - 37 C 6.481554 5.487165 6.539564 2.377575 1.425152 - 38 C 4.913031 3.675107 3.998976 1.432891 4.025846 - 39 C 6.431505 5.933128 7.095890 3.986268 1.422962 - 40 H 6.520744 5.637190 6.123575 2.068246 2.744922 - 41 H 6.847984 5.560350 6.335903 2.074461 3.304896 - 42 H 7.492679 6.562605 7.551037 3.318557 2.068444 - 43 H 6.609994 5.445044 6.722108 2.769101 2.052457 - 44 H 5.672628 4.217791 4.686817 2.069362 4.576148 - 45 H 5.454295 4.464293 4.434700 2.077939 4.412536 - 46 H 4.028582 2.798209 2.956404 2.044055 4.506300 - 47 H 7.414893 6.932886 8.008608 4.617271 2.072906 - 48 H 6.626763 5.952592 7.321619 4.242073 2.030108 - 49 H 6.032293 5.826822 6.919984 4.456540 2.033947 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508254 0.000000 - 38 C 2.386345 3.672481 0.000000 - 39 C 3.666508 2.371561 5.416515 0.000000 - 40 H 1.094679 2.162109 2.743707 4.022677 0.000000 - 41 H 1.091396 2.139087 2.546159 4.487645 1.778113 - 42 H 2.142915 1.092385 4.507049 2.593909 2.416410 - 43 H 2.179294 1.097296 3.995174 2.640738 3.082819 - 44 H 2.659625 3.922614 1.091100 5.910391 3.192076 - 45 H 2.635014 4.070133 1.092569 5.835467 2.542253 - 46 H 3.304185 4.412256 1.086923 5.841613 3.675786 - 47 H 3.992533 2.666612 6.016907 1.090286 4.159723 - 48 H 3.970435 2.568941 5.655950 1.093650 4.561506 - 49 H 4.398674 3.288850 5.849485 1.087452 4.670052 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.568766 0.000000 - 43 H 2.438107 1.781002 0.000000 - 44 H 2.356384 4.702521 4.034047 0.000000 - 45 H 2.823417 4.728437 4.611650 1.786402 0.000000 - 46 H 3.564317 5.343639 4.650710 1.784864 1.784514 - 47 H 4.750437 2.418836 3.080742 6.477606 6.300186 - 48 H 4.612801 2.881170 2.357071 5.994279 6.235263 - 49 H 5.318924 3.599430 3.586879 6.474150 6.253115 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.569213 0.000000 - 48 H 6.053691 1.801941 0.000000 - 49 H 6.113380 1.789086 1.790001 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3669085 0.3620610 0.3178093 - Leave Link 202 at Wed May 18 20:34:15 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.4069535910 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2910 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.93D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 229 - GePol: Fraction of low-weight points (<1% of avg) = 7.87% - GePol: Cavity surface area = 367.529 Ang**2 - GePol: Cavity volume = 452.501 Ang**3 - Leave Link 301 at Wed May 18 20:34:15 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50994 LenP2D= 108304. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.17D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 20:34:16 2022, MaxMem= 6039797760 cpu: 38.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 20:34:16 2022, MaxMem= 6039797760 cpu: 4.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.248567 0.173224 0.107655 - Rot= 0.999998 0.000607 -0.000173 0.001616 Ang= 0.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87363967002 - Leave Link 401 at Wed May 18 20:34:21 2022, MaxMem= 6039797760 cpu: 111.5 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25404300. - Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 459. - Iteration 1 A*A^-1 deviation from orthogonality is 6.26D-15 for 624 459. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. - Iteration 1 A^-1*A deviation from orthogonality is 3.69D-12 for 2623 2180. - E= -1126.62350904664 - DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.62350904664 IErMin= 1 ErrMin= 2.56D-03 - ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 1.33D-02 - IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.700 Goal= None Shift= 0.000 - GapD= 0.700 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.83D-04 MaxDP=6.21D-03 OVMax= 1.51D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.83D-04 CP: 9.99D-01 - E= -1126.63892870459 Delta-E= -0.015419657950 Rises=F Damp=F - DIIS: error= 5.36D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63892870459 IErMin= 2 ErrMin= 5.36D-04 - ErrMax= 5.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-04 BMatP= 1.33D-02 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 - Coeff-Com: -0.135D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.135D+00 0.113D+01 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=4.54D-05 MaxDP=1.90D-03 DE=-1.54D-02 OVMax= 4.85D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.11D-05 CP: 9.99D-01 1.18D+00 - E= -1126.64003087476 Delta-E= -0.001102170173 Rises=F Damp=F - DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64003087476 IErMin= 3 ErrMin= 2.16D-04 - ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 4.89D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 - Coeff-Com: -0.472D-01 0.224D+00 0.823D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.471D-01 0.224D+00 0.823D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.21D-05 MaxDP=1.14D-03 DE=-1.10D-03 OVMax= 1.34D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.06D-05 CP: 9.99D-01 1.21D+00 1.11D+00 - E= -1126.64009831025 Delta-E= -0.000067435484 Rises=F Damp=F - DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64009831025 IErMin= 4 ErrMin= 1.55D-04 - ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 7.15D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 - Coeff-Com: 0.269D-02-0.107D+00 0.387D+00 0.718D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.269D-02-0.107D+00 0.386D+00 0.718D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.07D-06 MaxDP=4.94D-04 DE=-6.74D-05 OVMax= 7.43D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.04D-06 CP: 9.99D-01 1.21D+00 1.25D+00 1.01D+00 - E= -1126.64012217782 Delta-E= -0.000023867569 Rises=F Damp=F - DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64012217782 IErMin= 5 ErrMin= 1.71D-05 - ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 2.83D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.404D-02-0.447D-01 0.491D-01 0.194D+00 0.798D+00 - Coeff: 0.404D-02-0.447D-01 0.491D-01 0.194D+00 0.798D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.02D-06 MaxDP=8.69D-05 DE=-2.39D-05 OVMax= 1.92D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.33D-06 CP: 9.99D-01 1.21D+00 1.29D+00 1.09D+00 1.13D+00 - E= -1126.64012316374 Delta-E= -0.000000985927 Rises=F Damp=F - DIIS: error= 4.33D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64012316374 IErMin= 6 ErrMin= 4.33D-06 - ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 8.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.162D-03 0.342D-02-0.217D-01-0.354D-01 0.460D-01 0.101D+01 - Coeff: 0.162D-03 0.342D-02-0.217D-01-0.354D-01 0.460D-01 0.101D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.56D-07 MaxDP=3.74D-05 DE=-9.86D-07 OVMax= 8.99D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.70D-07 CP: 9.99D-01 1.22D+00 1.30D+00 1.13D+00 1.27D+00 - CP: 1.26D+00 - E= -1126.64012325028 Delta-E= -0.000000086539 Rises=F Damp=F - DIIS: error= 1.81D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64012325028 IErMin= 7 ErrMin= 1.81D-06 - ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 3.66D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.279D-03 0.464D-02-0.101D-01-0.262D-01-0.568D-01 0.297D+00 - Coeff-Com: 0.792D+00 - Coeff: -0.279D-03 0.464D-02-0.101D-01-0.262D-01-0.568D-01 0.297D+00 - Coeff: 0.792D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.30D-07 MaxDP=1.05D-05 DE=-8.65D-08 OVMax= 2.84D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 9.57D-08 CP: 9.99D-01 1.22D+00 1.30D+00 1.13D+00 1.30D+00 - CP: 1.35D+00 1.12D+00 - E= -1126.64012325973 Delta-E= -0.000000009446 Rises=F Damp=F - DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64012325973 IErMin= 8 ErrMin= 7.16D-07 - ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-10 BMatP= 6.33D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.882D-04 0.938D-03-0.596D-03-0.374D-02-0.221D-01-0.896D-02 - Coeff-Com: 0.236D+00 0.799D+00 - Coeff: -0.882D-04 0.938D-03-0.596D-03-0.374D-02-0.221D-01-0.896D-02 - Coeff: 0.236D+00 0.799D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.83D-08 MaxDP=3.97D-06 DE=-9.45D-09 OVMax= 1.01D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.02D-08 CP: 9.99D-01 1.22D+00 1.30D+00 1.14D+00 1.31D+00 - CP: 1.38D+00 1.26D+00 1.18D+00 - E= -1126.64012326072 Delta-E= -0.000000000995 Rises=F Damp=F - DIIS: error= 3.37D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64012326072 IErMin= 9 ErrMin= 3.37D-07 - ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 7.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-04-0.425D-03 0.164D-02 0.315D-02-0.137D-03-0.599D-01 - Coeff-Com: -0.377D-01 0.349D+00 0.745D+00 - Coeff: 0.114D-04-0.425D-03 0.164D-02 0.315D-02-0.137D-03-0.599D-01 - Coeff: -0.377D-01 0.349D+00 0.745D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.86D-08 MaxDP=1.66D-06 DE=-9.95D-10 OVMax= 4.46D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.22D-08 CP: 9.99D-01 1.22D+00 1.30D+00 1.14D+00 1.31D+00 - CP: 1.39D+00 1.31D+00 1.33D+00 1.07D+00 - E= -1126.64012326090 Delta-E= -0.000000000172 Rises=F Damp=F - DIIS: error= 6.02D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.64012326090 IErMin=10 ErrMin= 6.02D-08 - ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 1.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D-04-0.163D-03 0.381D-03 0.879D-03 0.155D-02-0.977D-02 - Coeff-Com: -0.245D-01-0.815D-02 0.115D+00 0.925D+00 - Coeff: 0.100D-04-0.163D-03 0.381D-03 0.879D-03 0.155D-02-0.977D-02 - Coeff: -0.245D-01-0.815D-02 0.115D+00 0.925D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.76D-09 MaxDP=4.70D-07 DE=-1.72D-10 OVMax= 1.19D-06 - - Error on total polarization charges = 0.03140 - SCF Done: E(RwB97X) = -1126.64012326 A.U. after 10 cycles - NFock= 10 Conv=0.78D-08 -V/T= 2.0042 - KE= 1.121898572363D+03 PE=-6.682495715288D+03 EE= 2.393550066073D+03 - Leave Link 502 at Wed May 18 20:41:24 2022, MaxMem= 6039797760 cpu: 11800.4 elap: 423.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50994 LenP2D= 108304. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 205 - Leave Link 701 at Wed May 18 20:41:29 2022, MaxMem= 6039797760 cpu: 135.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 20:41:29 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 20:44:43 2022, MaxMem= 6039797760 cpu: 5428.4 elap: 194.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45090772D+02 1.59034425D+02 8.86481613D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000161658 -0.000003839 0.001714278 - 2 8 0.000828560 -0.003494605 -0.003425197 - 3 8 0.002252650 -0.001154200 0.000540349 - 4 6 -0.000051830 0.002869434 -0.005402199 - 5 6 -0.000596929 0.000426987 -0.000558840 - 6 6 -0.007465520 0.005664287 0.004948227 - 7 6 0.000177941 -0.000217794 0.000571356 - 8 1 -0.002950107 -0.000733094 0.005718637 - 9 1 0.000013519 0.000068873 -0.000899248 - 10 1 0.000107613 0.000133917 -0.000306234 - 11 1 0.000204906 -0.000188152 0.000235317 - 12 1 -0.029510207 -0.005400245 0.009505396 - 13 1 0.000633693 -0.000047951 -0.000911376 - 14 1 -0.000991848 -0.000904125 0.000781706 - 15 1 0.000150874 -0.000143045 -0.000195054 - 16 1 0.000236538 -0.000073424 -0.000173925 - 17 1 0.000372632 -0.000207842 -0.000128911 - 18 8 -0.000588918 -0.000126959 -0.000861618 - 19 8 0.000179604 -0.000002635 0.000283339 - 20 6 -0.000320830 -0.000360093 -0.000300659 - 21 6 0.000457684 0.000582153 0.000245687 - 22 6 0.000058026 0.000459391 -0.000019403 - 23 6 -0.000314211 -0.000255223 -0.000224820 - 24 1 -0.000011163 0.000019521 -0.000108322 - 25 1 0.000091423 -0.000012744 -0.000219394 - 26 1 0.000026216 -0.000202621 -0.000183302 - 27 1 0.000008457 -0.000172297 0.000062678 - 28 1 -0.000051943 -0.000057997 -0.000285049 - 29 1 -0.000280651 0.000008865 -0.000244426 - 30 1 -0.000688015 -0.000445761 0.000664943 - 31 1 0.000307781 0.000110000 0.000038159 - 32 1 0.000029498 0.000003494 -0.000025831 - 33 1 0.000113919 0.000117715 0.000083105 - 34 8 0.000772864 -0.000640681 -0.000262504 - 35 8 0.002750890 -0.006131233 0.006956042 - 36 6 -0.000817551 0.001182315 -0.001128861 - 37 6 -0.001209101 0.000133838 -0.000337700 - 38 6 0.000472907 -0.000930891 -0.000434934 - 39 6 -0.003433711 0.004581831 -0.000393141 - 40 1 0.000102563 0.000305351 0.000437921 - 41 1 -0.000117760 -0.000327677 0.000102756 - 42 1 -0.000616508 -0.000181388 -0.000310046 - 43 1 -0.004558966 0.000806679 -0.018577749 - 44 1 -0.000018653 0.000065721 0.000119998 - 45 1 -0.000136308 0.000208193 0.000407597 - 46 1 0.000126441 0.000163655 0.000124750 - 47 1 -0.000446047 0.000314700 -0.000641957 - 48 1 0.043943889 0.004186224 0.003880239 - 49 1 0.000917347 0.000003370 -0.000861778 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.043943889 RMS 0.005013205 - Leave Link 716 at Wed May 18 20:44:43 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.056768848 RMS 0.008910795 - Search for a local minimum. - Step number 12 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .89108D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 6 5 7 8 - 4 10 9 12 11 - DE= 2.04D-03 DEPred=-3.08D-03 R=-6.61D-01 - Trust test=-6.61D-01 RLast= 5.53D-01 DXMaxT set to 1.26D-01 - ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00028 0.00064 0.00086 0.00143 - Eigenvalues --- 0.00227 0.00243 0.00340 0.00384 0.00442 - Eigenvalues --- 0.00551 0.00617 0.00646 0.00792 0.01083 - Eigenvalues --- 0.01111 0.01273 0.01729 0.01942 0.02149 - Eigenvalues --- 0.02437 0.02561 0.02948 0.03237 0.03415 - Eigenvalues --- 0.03577 0.03997 0.04235 0.04394 0.04524 - Eigenvalues --- 0.04647 0.04805 0.04913 0.05117 0.05286 - Eigenvalues --- 0.05485 0.05626 0.05675 0.06098 0.06130 - Eigenvalues --- 0.06224 0.06232 0.06281 0.06322 0.06360 - Eigenvalues --- 0.06387 0.06468 0.06538 0.06584 0.06640 - Eigenvalues --- 0.06974 0.07201 0.07587 0.07987 0.08105 - Eigenvalues --- 0.08245 0.08339 0.08421 0.08616 0.08913 - Eigenvalues --- 0.09043 0.09884 0.10857 0.11358 0.11769 - Eigenvalues --- 0.11876 0.12179 0.12756 0.12997 0.13288 - Eigenvalues --- 0.13409 0.13568 0.13599 0.13981 0.15594 - Eigenvalues --- 0.16758 0.17661 0.17882 0.18308 0.18636 - Eigenvalues --- 0.18727 0.18846 0.19043 0.19126 0.19305 - Eigenvalues --- 0.19516 0.19818 0.20059 0.20839 0.22329 - Eigenvalues --- 0.24156 0.25243 0.25413 0.27788 0.27877 - Eigenvalues --- 0.28242 0.29136 0.30533 0.31038 0.31215 - Eigenvalues --- 0.32053 0.32323 0.33107 0.33837 0.33949 - Eigenvalues --- 0.34002 0.34031 0.34118 0.34207 0.34266 - Eigenvalues --- 0.34332 0.34363 0.34418 0.34457 0.34525 - Eigenvalues --- 0.34626 0.34653 0.34704 0.34883 0.35083 - Eigenvalues --- 0.35202 0.35441 0.35523 0.35529 0.35700 - Eigenvalues --- 0.35756 0.35861 0.36011 0.36147 0.36220 - Eigenvalues --- 0.37046 0.37595 0.37680 0.38061 0.38839 - Eigenvalues --- 0.66256 1.18022 4.98713 6.82317 21.00124 - Eigenvalues --- 79.24121 - RFO step: Lambda=-2.71790040D-03 EMin= 1.83715287D-07 - Quartic linear search produced a step of -0.68143. - Maximum step size ( 0.126) exceeded in Quadratic search. - -- Step size scaled by 0.345 - Iteration 1 RMS(Cart)= 0.03192103 RMS(Int)= 0.00053687 - Iteration 2 RMS(Cart)= 0.00052866 RMS(Int)= 0.00036231 - Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00036231 - ITry= 1 IFail=0 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95227 0.01758 0.03031 -0.01234 0.01775 3.97002 - R2 3.99407 -0.00369 -0.04555 0.03084 -0.01472 3.97934 - R3 3.96442 -0.00085 0.01512 -0.00740 0.00787 3.97229 - R4 3.95943 -0.00030 -0.00884 0.01023 0.00158 3.96101 - R5 3.96691 -0.00342 -0.01278 0.00075 -0.01206 3.95485 - R6 3.95042 0.01616 -0.00215 0.02585 0.02359 3.97401 - R7 2.69873 0.00550 0.00440 -0.00411 0.00039 2.69912 - R8 2.69908 0.02117 0.00437 0.00378 0.00815 2.70723 - R9 2.69697 0.00364 -0.00074 0.00195 0.00159 2.69856 - R10 2.70465 0.00064 0.00156 -0.00220 -0.00064 2.70401 - R11 2.83916 0.00228 0.00693 -0.00414 0.00264 2.84181 - R12 2.08723 -0.00616 -0.00137 0.00540 0.00403 2.09126 - R13 2.06454 -0.00029 0.00021 0.00007 0.00028 2.06482 - R14 2.06257 0.00031 0.00067 -0.00068 -0.00001 2.06256 - R15 2.06867 -0.00020 -0.00111 0.00016 -0.00095 2.06773 - R16 2.05598 -0.01733 -0.00103 0.00486 0.00383 2.05981 - R17 2.05277 -0.00012 0.00238 -0.00140 0.00098 2.05374 - R18 2.06309 0.00033 -0.00204 0.00052 -0.00152 2.06157 - R19 2.05367 0.00028 0.00144 -0.00134 0.00010 2.05377 - R20 2.06132 0.00033 0.00012 -0.00055 -0.00043 2.06089 - R21 2.06511 -0.00051 -0.00076 0.00063 -0.00013 2.06497 - R22 2.70539 -0.00107 -0.00052 -0.00026 -0.00090 2.70449 - R23 2.70770 -0.00092 -0.00105 0.00021 -0.00084 2.70686 - R24 2.70236 -0.00121 0.00086 -0.00070 0.00007 2.70242 - R25 2.70530 0.00016 0.00038 -0.00013 0.00024 2.70555 - R26 2.84572 0.00169 0.00026 -0.00074 -0.00073 2.84498 - R27 2.06809 -0.00019 0.00076 -0.00088 -0.00011 2.06797 - R28 2.06357 0.00003 0.00002 -0.00002 0.00000 2.06358 - R29 2.06429 -0.00016 0.00004 -0.00010 -0.00006 2.06423 - R30 2.06900 0.00022 0.00098 -0.00134 -0.00035 2.06865 - R31 2.06235 -0.00018 -0.00069 0.00050 -0.00019 2.06216 - R32 2.06496 0.00020 -0.00033 0.00029 -0.00004 2.06492 - R33 2.05795 -0.00105 -0.00294 0.00189 -0.00105 2.05690 - R34 2.06424 0.00053 0.00005 -0.00014 -0.00009 2.06416 - R35 2.05439 -0.00001 0.00035 -0.00064 -0.00029 2.05411 - R36 2.06091 -0.00032 0.00021 -0.00009 0.00012 2.06103 - R37 2.70580 0.00647 0.00050 -0.00531 -0.00489 2.70092 - R38 2.70777 0.00085 -0.00051 -0.00026 -0.00077 2.70700 - R39 2.69315 0.01927 0.00842 -0.00035 0.00800 2.70115 - R40 2.68901 0.02865 0.01301 0.00860 0.02162 2.71063 - R41 2.85019 0.00647 0.00076 -0.00446 -0.00335 2.84684 - R42 2.06864 0.00001 -0.00063 0.00040 -0.00023 2.06841 - R43 2.06244 0.00020 0.00102 -0.00078 0.00024 2.06268 - R44 2.06431 -0.00012 0.00049 -0.00062 -0.00012 2.06418 - R45 2.07359 0.01005 -0.00201 -0.00849 -0.01050 2.06309 - R46 2.06188 -0.00022 0.00052 -0.00067 -0.00015 2.06173 - R47 2.06466 -0.00017 0.00071 -0.00083 -0.00013 2.06453 - R48 2.05399 0.00046 0.00101 -0.00151 -0.00050 2.05349 - R49 2.06034 0.00018 0.00073 -0.00061 0.00012 2.06046 - R50 2.06670 -0.02593 -0.00559 0.00925 0.00366 2.07036 - R51 2.05499 -0.00055 -0.00106 0.00166 0.00061 2.05559 - A1 1.33267 0.00826 0.02279 -0.01730 0.00555 1.33822 - A2 1.61450 -0.01789 0.01901 -0.01788 0.00109 1.61560 - A3 1.65104 -0.00535 -0.00126 0.00613 0.00491 1.65595 - A4 1.67505 0.03256 -0.00454 0.01701 0.01196 1.68701 - A5 1.60468 0.00192 0.01958 -0.00931 0.01095 1.61563 - A6 1.67566 -0.00203 0.01177 -0.01460 -0.00267 1.67299 - A7 1.67525 -0.00755 -0.04687 0.04208 -0.00448 1.67076 - A8 1.35558 -0.00144 0.00011 -0.00148 -0.00168 1.35390 - A9 1.71653 -0.00190 -0.03746 0.01511 -0.02175 1.69479 - A10 1.67749 -0.01740 -0.02746 0.01212 -0.01632 1.66117 - A11 1.60792 0.00440 0.03026 -0.03043 -0.00004 1.60788 - A12 1.34345 0.00818 0.00492 0.00328 0.00824 1.35169 - A13 2.00815 -0.00948 -0.02910 0.02392 -0.00499 2.00315 - A14 2.16042 0.01203 0.03481 -0.03199 0.00398 2.16440 - A15 1.98781 0.00299 -0.02340 0.02014 -0.00393 1.98387 - A16 1.98881 -0.00661 -0.00801 0.00412 -0.00315 1.98566 - A17 2.23284 0.00694 -0.00426 0.00156 -0.00294 2.22990 - A18 1.96465 -0.00070 0.01365 -0.00993 0.00327 1.96792 - A19 1.87019 0.00064 0.02074 -0.01661 0.00414 1.87433 - A20 1.90299 -0.00050 -0.00543 0.00841 0.00351 1.90650 - A21 1.91698 0.00011 -0.00000 0.00218 0.00164 1.91862 - A22 1.94826 0.00226 -0.00355 0.00335 -0.00070 1.94756 - A23 1.91810 -0.00202 -0.00729 0.00716 0.00046 1.91856 - A24 1.90693 -0.00047 -0.00425 -0.00454 -0.00873 1.89820 - A25 1.86894 0.01315 0.00853 -0.00180 0.00651 1.87544 - A26 1.92213 -0.00380 -0.00364 0.00402 -0.00008 1.92205 - A27 1.90816 -0.00434 -0.00169 -0.00401 -0.00508 1.90308 - A28 1.92097 0.00171 -0.00514 0.00312 -0.00178 1.91919 - A29 1.94527 -0.00873 0.00263 -0.00196 0.00057 1.94584 - A30 1.89834 0.00195 -0.00073 0.00064 -0.00013 1.89822 - A31 1.95999 0.04104 -0.03075 0.02034 -0.01007 1.94991 - A32 1.88123 -0.00728 -0.01030 0.00503 -0.00481 1.87641 - A33 1.89946 -0.00714 0.01408 -0.00805 0.00593 1.90540 - A34 1.93051 -0.01247 -0.01794 0.00339 -0.01369 1.91682 - A35 1.87848 -0.01325 0.04273 -0.02102 0.02154 1.90002 - A36 1.91390 -0.00130 0.00130 -0.00010 0.00118 1.91508 - A37 1.87770 -0.00035 -0.00089 -0.00118 -0.00207 1.87563 - A38 1.91058 -0.00035 -0.00020 0.00108 0.00088 1.91146 - A39 1.91945 0.00094 0.00080 0.00076 0.00156 1.92101 - A40 1.92199 -0.00026 -0.00160 0.00072 -0.00088 1.92111 - A41 1.92111 -0.00001 0.00044 -0.00041 0.00002 1.92113 - A42 1.91275 0.00003 0.00140 -0.00094 0.00046 1.91320 - A43 1.98717 0.00146 -0.00359 0.00309 -0.00026 1.98691 - A44 2.22420 -0.00185 0.00631 -0.00352 0.00269 2.22689 - A45 1.97444 0.00083 -0.00230 -0.00058 -0.00304 1.97140 - A46 1.97240 0.00133 0.00040 0.00066 0.00132 1.97371 - A47 2.22118 -0.00251 0.00080 0.00238 0.00303 2.22421 - A48 1.97535 0.00129 -0.00081 -0.00130 -0.00225 1.97310 - A49 1.88256 -0.00155 -0.00030 0.00085 0.00049 1.88305 - A50 1.90098 0.00083 0.00127 -0.00066 0.00061 1.90159 - A51 1.92022 0.00010 0.00020 -0.00054 -0.00029 1.91992 - A52 1.94001 0.00141 0.00126 -0.00077 0.00049 1.94050 - A53 1.91584 -0.00067 -0.00050 0.00048 0.00001 1.91585 - A54 1.90414 -0.00012 -0.00188 0.00062 -0.00128 1.90287 - A55 1.87887 -0.00164 0.00064 -0.00014 0.00037 1.87924 - A56 1.91922 0.00036 -0.00077 0.00052 -0.00018 1.91903 - A57 1.90276 0.00068 0.00105 -0.00066 0.00041 1.90317 - A58 1.91667 -0.00037 0.00115 -0.00129 -0.00016 1.91651 - A59 1.94649 0.00122 -0.00176 0.00157 -0.00010 1.94639 - A60 1.89976 -0.00026 -0.00031 0.00000 -0.00033 1.89943 - A61 1.90997 0.00053 0.00230 -0.00115 0.00115 1.91112 - A62 1.92243 -0.00053 0.00131 -0.00117 0.00013 1.92256 - A63 1.87701 -0.00042 -0.00151 0.00099 -0.00052 1.87649 - A64 1.91467 0.00011 -0.00024 0.00007 -0.00017 1.91450 - A65 1.92033 0.00025 -0.00362 0.00290 -0.00072 1.91961 - A66 1.91911 0.00005 0.00174 -0.00162 0.00012 1.91923 - A67 1.92701 -0.00075 -0.00086 0.00009 -0.00076 1.92625 - A68 1.87535 0.00011 0.00017 0.00066 0.00083 1.87619 - A69 1.90946 0.00064 -0.00037 0.00022 -0.00014 1.90931 - A70 1.91680 -0.00007 0.00074 -0.00052 0.00023 1.91703 - A71 1.91478 -0.00005 -0.00148 0.00077 -0.00071 1.91407 - A72 1.92011 0.00012 0.00184 -0.00125 0.00059 1.92070 - A73 1.97896 -0.00639 0.00112 -0.00288 -0.00185 1.97711 - A74 2.22447 0.00335 -0.01058 0.01296 0.00239 2.22686 - A75 1.96904 0.00173 0.00663 -0.00836 -0.00160 1.96743 - A76 2.01866 -0.00549 -0.00325 -0.01782 -0.02042 1.99825 - A77 2.17297 -0.00395 0.04178 -0.01245 0.02962 2.20259 - A78 1.96785 0.01475 -0.00773 0.01706 0.01126 1.97911 - A79 1.88329 0.01622 -0.00064 0.00157 0.00129 1.88458 - A80 1.90529 -0.00785 -0.00251 0.00202 -0.00072 1.90457 - A81 1.91751 -0.00273 0.00079 -0.00102 -0.00022 1.91729 - A82 1.94322 -0.00761 0.00066 0.00006 0.00064 1.94387 - A83 1.91460 -0.00020 0.00191 -0.00270 -0.00089 1.91372 - A84 1.89988 0.00213 -0.00024 0.00007 -0.00012 1.89976 - A85 1.87505 -0.00796 0.00791 0.00482 0.01252 1.88757 - A86 1.91616 0.00209 -0.00015 0.00013 0.00015 1.91632 - A87 1.88865 0.00873 0.00849 -0.00463 0.00387 1.89251 - A88 1.91887 -0.00022 -0.00606 0.00258 -0.00376 1.91511 - A89 1.96472 0.00296 -0.00528 -0.01052 -0.01534 1.94938 - A90 1.89981 -0.00536 -0.00462 0.00754 0.00289 1.90270 - A91 1.90938 0.00070 0.00214 -0.00263 -0.00049 1.90889 - A92 1.91988 0.00066 0.00092 -0.00032 0.00060 1.92049 - A93 1.87856 -0.00074 -0.00172 0.00165 -0.00007 1.87848 - A94 1.91611 -0.00002 -0.00104 0.00050 -0.00053 1.91557 - A95 1.92103 -0.00015 -0.00061 0.00079 0.00018 1.92121 - A96 1.91854 -0.00044 0.00032 0.00001 0.00032 1.91887 - A97 1.92747 -0.01007 -0.01326 0.00338 -0.00997 1.91750 - A98 1.86430 0.05677 0.03737 0.00138 0.03887 1.90317 - A99 1.87587 -0.00685 0.00394 -0.00923 -0.00510 1.87077 - A100 1.94072 -0.01814 -0.02291 0.00951 -0.01354 1.92717 - A101 1.92819 -0.00231 -0.00454 0.00141 -0.00316 1.92503 - A102 1.92522 -0.01740 0.00070 -0.00711 -0.00597 1.91925 - A103 2.93735 0.01018 0.04237 -0.02661 0.01650 2.95385 - A104 2.98371 0.00291 0.02153 -0.01117 0.01046 2.99417 - A105 3.28956 0.01468 0.01447 -0.00087 0.01305 3.30261 - A106 2.94836 -0.01845 0.02190 -0.01931 0.00165 2.95001 - A107 3.00344 -0.00506 -0.04059 0.04283 0.00260 3.00604 - A108 3.32152 -0.01238 -0.03650 0.02689 -0.00978 3.31174 - D1 0.23471 0.00405 -0.03935 0.01879 -0.02045 0.21426 - D2 2.82289 0.01544 -0.08326 0.05079 -0.03174 2.79116 - D3 1.90286 0.00641 -0.03068 0.00770 -0.02334 1.87952 - D4 -1.79214 0.01780 -0.07459 0.03970 -0.03463 -1.82677 - D5 -2.76873 0.00911 0.00124 -0.02404 -0.02305 -2.79178 - D6 -0.18054 0.02049 -0.04267 0.00796 -0.03434 -0.21489 - D7 -1.41866 0.01879 0.00582 -0.01919 -0.01356 -1.43222 - D8 1.16953 0.03018 -0.03809 0.01281 -0.02485 1.14468 - D9 0.27139 -0.01127 0.02249 -0.00904 0.01281 0.28420 - D10 2.91504 -0.01293 0.02939 -0.02189 0.00699 2.92203 - D11 -2.67697 0.00718 0.00059 0.01027 0.01116 -2.66581 - D12 -0.03332 0.00552 0.00749 -0.00258 0.00534 -0.02798 - D13 -1.31907 0.00591 0.00307 0.00768 0.01049 -1.30858 - D14 1.32458 0.00424 0.00998 -0.00517 0.00467 1.32925 - D15 1.92451 0.02483 0.02928 -0.00283 0.02664 1.95115 - D16 -1.71503 0.02317 0.03619 -0.01568 0.02082 -1.69421 - D17 1.86822 -0.00146 0.00265 -0.00807 -0.00551 1.86271 - D18 -1.76949 -0.00004 0.00259 -0.01039 -0.00794 -1.77743 - D19 0.19746 0.00104 -0.00520 0.00488 -0.00037 0.19709 - D20 2.84294 0.00246 -0.00526 0.00256 -0.00280 2.84014 - D21 -1.37965 -0.00371 -0.04441 0.03984 -0.00485 -1.38451 - D22 1.26582 -0.00229 -0.04447 0.03752 -0.00728 1.25855 - D23 -2.73541 -0.00965 -0.04421 0.03381 -0.00971 -2.74512 - D24 -0.08993 -0.00823 -0.04427 0.03149 -0.01213 -0.10207 - D25 -2.62234 -0.00773 -0.03672 0.01980 -0.01713 -2.63947 - D26 -0.01544 -0.00694 -0.03615 0.02309 -0.01330 -0.02874 - D27 -1.28651 -0.00121 -0.01139 0.00037 -0.01150 -1.29801 - D28 1.32039 -0.00042 -0.01081 0.00365 -0.00767 1.31272 - D29 0.29615 0.00105 0.00624 -0.00619 0.00018 0.29633 - D30 2.90305 0.00184 0.00682 -0.00290 0.00400 2.90705 - D31 2.00804 -0.00185 -0.03859 0.01582 -0.02209 1.98595 - D32 -1.66824 -0.00106 -0.03801 0.01911 -0.01827 -1.68651 - D33 1.96493 0.02424 0.01155 0.00976 0.02067 1.98560 - D34 -1.70532 0.02140 0.00784 0.01039 0.01764 -1.68768 - D35 -1.34192 0.00558 0.03518 -0.01618 0.02008 -1.32184 - D36 1.27101 0.00275 0.03148 -0.01555 0.01704 1.28806 - D37 -2.70059 0.00643 0.03311 -0.01045 0.02197 -2.67862 - D38 -0.08765 0.00359 0.02940 -0.00982 0.01893 -0.06872 - D39 0.30546 -0.01093 0.01564 -0.00655 0.00896 0.31442 - D40 2.91840 -0.01377 0.01194 -0.00592 0.00592 2.92432 - D41 -1.45306 0.01750 -0.02576 0.00950 -0.01644 -1.46950 - D42 1.13523 0.03290 0.04321 -0.01261 0.02960 1.16483 - D43 -2.79435 0.00708 -0.04434 0.02205 -0.02259 -2.81694 - D44 -0.20605 0.02248 0.02463 -0.00006 0.02345 -0.18260 - D45 1.87254 0.00790 -0.05775 0.02542 -0.03144 1.84111 - D46 -1.82235 0.02330 0.01122 0.00331 0.01461 -1.80774 - D47 0.17629 0.00539 -0.02561 0.01227 -0.01322 0.16306 - D48 2.76458 0.02079 0.04336 -0.00984 0.03282 2.79740 - D49 -0.65959 0.00282 0.04534 -0.02086 0.02451 -0.63508 - D50 1.45164 0.00562 0.05020 -0.02183 0.02813 1.47977 - D51 -2.74250 0.00481 0.04174 -0.02092 0.02059 -2.72191 - D52 2.98014 -0.01086 0.06317 -0.03254 0.03199 3.01213 - D53 -1.19181 -0.00806 0.06803 -0.03351 0.03561 -1.15620 - D54 0.89723 -0.00888 0.05957 -0.03260 0.02807 0.92530 - D55 -1.56861 -0.00589 0.09893 -0.04231 0.05657 -1.51205 - D56 0.56210 -0.00043 0.05261 -0.02168 0.03011 0.59221 - D57 2.63661 -0.01006 0.05602 -0.02341 0.03207 2.66868 - D58 1.02525 0.00184 0.05350 -0.00933 0.04506 1.07031 - D59 -3.12722 0.00730 0.00719 0.01130 0.01860 -3.10862 - D60 -1.05271 -0.00232 0.01059 0.00957 0.02056 -1.03214 - D61 -0.68868 0.01023 -0.00772 0.00064 -0.00685 -0.69554 - D62 -2.77718 0.00246 -0.00455 -0.00430 -0.00856 -2.78574 - D63 1.42117 0.00507 -0.00041 -0.00506 -0.00522 1.41594 - D64 2.87312 0.00905 -0.00938 0.00881 -0.00042 2.87270 - D65 0.78462 0.00128 -0.00621 0.00387 -0.00212 0.78250 - D66 -1.30022 0.00389 -0.00207 0.00312 0.00121 -1.29901 - D67 0.47543 0.00180 -0.00119 0.00816 0.00679 0.48223 - D68 2.56382 0.00108 -0.00375 0.00895 0.00502 2.56884 - D69 -1.61695 0.00148 -0.00165 0.00894 0.00711 -1.60984 - D70 3.12469 -0.00126 0.00069 -0.00132 -0.00045 3.12424 - D71 -1.07011 -0.00198 -0.00187 -0.00053 -0.00222 -1.07233 - D72 1.03230 -0.00158 0.00023 -0.00054 -0.00013 1.03217 - D73 0.85037 -0.00184 -0.01067 0.00243 -0.00733 0.84304 - D74 2.93962 0.00238 -0.01291 0.00795 -0.00455 2.93506 - D75 -1.23577 0.00024 -0.01556 0.00958 -0.00554 -1.24132 - D76 -1.23197 -0.00293 -0.01508 0.00066 -0.01383 -1.24580 - D77 0.85728 0.00129 -0.01731 0.00618 -0.01105 0.84622 - D78 2.96507 -0.00085 -0.01997 0.00781 -0.01204 2.95303 - D79 2.93256 -0.00246 -0.00254 -0.00073 -0.00265 2.92991 - D80 -1.26138 0.00177 -0.00478 0.00479 0.00012 -1.26126 - D81 0.84641 -0.00037 -0.00743 0.00641 -0.00086 0.84555 - D82 -0.61984 -0.00183 0.00382 -0.00338 0.00045 -0.61939 - D83 1.48761 -0.00056 0.00590 -0.00418 0.00168 1.48929 - D84 -2.70923 -0.00014 0.00449 -0.00416 0.00032 -2.70891 - D85 2.94529 -0.00221 0.00125 -0.00034 0.00095 2.94625 - D86 -1.23045 -0.00094 0.00332 -0.00115 0.00219 -1.22826 - D87 0.85591 -0.00052 0.00192 -0.00112 0.00082 0.85673 - D88 2.50092 -0.00083 0.00345 0.00020 0.00363 2.50454 - D89 -1.67600 -0.00069 0.00545 -0.00118 0.00424 -1.67176 - D90 0.41526 -0.00118 0.00739 -0.00322 0.00415 0.41941 - D91 -1.13381 0.00073 0.00307 -0.00123 0.00186 -1.13195 - D92 0.97246 0.00088 0.00506 -0.00262 0.00247 0.97493 - D93 3.06372 0.00038 0.00700 -0.00465 0.00238 3.06610 - D94 -0.70402 -0.00179 -0.00766 0.00743 -0.00034 -0.70437 - D95 -2.79161 -0.00058 -0.00899 0.00878 -0.00027 -2.79188 - D96 1.41009 -0.00089 -0.00879 0.00887 -0.00001 1.41008 - D97 2.89446 -0.00123 -0.00861 0.00354 -0.00511 2.88935 - D98 0.80687 -0.00002 -0.00994 0.00489 -0.00503 0.80184 - D99 -1.27462 -0.00034 -0.00974 0.00497 -0.00477 -1.27939 - D100 -1.55399 -0.00015 -0.00488 -0.00118 -0.00609 -1.56008 - D101 0.53611 -0.00060 -0.00437 -0.00135 -0.00575 0.53037 - D102 2.62024 -0.00003 -0.00227 -0.00234 -0.00463 2.61561 - D103 1.05217 0.00065 -0.00399 0.00260 -0.00137 1.05080 - D104 -3.14092 0.00020 -0.00348 0.00243 -0.00102 3.14124 - D105 -1.05679 0.00077 -0.00138 0.00145 0.00009 -1.05670 - D106 0.84752 0.00127 0.00320 -0.00325 -0.00011 0.84741 - D107 2.93673 0.00053 0.00331 -0.00344 -0.00020 2.93653 - D108 -1.23899 0.00075 0.00253 -0.00328 -0.00078 -1.23977 - D109 -1.23532 0.00040 0.00109 -0.00253 -0.00145 -1.23676 - D110 0.85389 -0.00034 0.00120 -0.00272 -0.00153 0.85236 - D111 2.96136 -0.00012 0.00043 -0.00256 -0.00212 2.95924 - D112 2.93967 0.00008 0.00297 -0.00312 -0.00017 2.93950 - D113 -1.25431 -0.00066 0.00308 -0.00331 -0.00026 -1.25457 - D114 0.85316 -0.00044 0.00231 -0.00315 -0.00084 0.85232 - D115 -0.69806 0.00631 -0.00412 -0.00257 -0.00662 -0.70468 - D116 1.41621 0.00224 -0.00517 -0.00036 -0.00548 1.41073 - D117 -2.78482 -0.00159 -0.00651 0.00034 -0.00620 -2.79102 - D118 2.89290 0.00776 0.00426 -0.00957 -0.00533 2.88756 - D119 -1.27601 0.00369 0.00321 -0.00736 -0.00420 -1.28021 - D120 0.80614 -0.00013 0.00186 -0.00666 -0.00491 0.80123 - D121 2.57622 0.00217 -0.01013 0.00567 -0.00447 2.57175 - D122 -1.60090 0.00299 -0.00947 0.00443 -0.00506 -1.60596 - D123 0.48915 0.00239 -0.00960 0.00524 -0.00437 0.48478 - D124 -1.09157 -0.00268 -0.01519 0.00762 -0.00756 -1.09913 - D125 1.01450 -0.00186 -0.01454 0.00637 -0.00815 1.00635 - D126 3.10455 -0.00246 -0.01466 0.00719 -0.00746 3.09709 - D127 -0.58562 0.00223 0.02908 -0.01787 0.01127 -0.57435 - D128 -2.67186 0.00603 0.03177 -0.02390 0.00826 -2.66360 - D129 1.54003 0.00615 0.03241 -0.03034 0.00239 1.54242 - D130 3.04481 -0.00629 -0.04469 0.00952 -0.03626 3.00855 - D131 0.95857 -0.00250 -0.04200 0.00350 -0.03926 0.91931 - D132 -1.11273 -0.00237 -0.04136 -0.00294 -0.04513 -1.15786 - D133 2.57560 -0.01037 -0.05333 0.02833 -0.02502 2.55059 - D134 -1.59499 -0.00317 -0.06623 0.04267 -0.02329 -1.61829 - D135 0.47108 0.00258 -0.04254 0.03035 -0.01237 0.45872 - D136 -1.10540 -0.00073 0.01441 -0.00250 0.01183 -1.09357 - D137 1.00719 0.00647 0.00150 0.01183 0.01355 1.02074 - D138 3.07327 0.01222 0.02519 -0.00049 0.02448 3.09775 - D139 0.81206 -0.00199 -0.01534 0.01957 0.00406 0.81613 - D140 2.89657 -0.00432 -0.01428 0.02405 0.00956 2.90613 - D141 -1.26539 -0.00932 -0.02785 0.02836 0.00034 -1.26505 - D142 -1.27841 0.00189 -0.01225 0.01605 0.00374 -1.27467 - D143 0.80610 -0.00045 -0.01119 0.02053 0.00923 0.81534 - D144 2.92732 -0.00544 -0.02476 0.02484 0.00002 2.92734 - D145 2.90066 0.00426 -0.01366 0.01772 0.00406 2.90472 - D146 -1.29801 0.00193 -0.01260 0.02220 0.00956 -1.28846 - D147 0.82321 -0.00307 -0.02617 0.02651 0.00034 0.82355 - Item Value Threshold Converged? - Maximum Force 0.056769 0.000015 NO - RMS Force 0.008911 0.000010 NO - Maximum Displacement 0.199889 0.000060 NO - RMS Displacement 0.031923 0.000040 NO - Predicted change in Energy=-1.420248D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 20:44:44 2022, MaxMem= 6039797760 cpu: 7.4 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.387942 42.096116 23.426374 - 2 8 0 37.132788 43.765173 23.197501 - 3 8 0 39.555334 43.686033 24.163710 - 4 6 0 37.778652 45.027608 23.368361 - 5 6 0 38.803751 44.864438 24.456488 - 6 6 0 36.011772 43.808616 22.306554 - 7 6 0 40.772698 43.606040 24.911445 - 8 1 0 38.245079 45.330924 22.411746 - 9 1 0 37.045855 45.784733 23.657614 - 10 1 0 39.463003 45.733965 24.480775 - 11 1 0 38.332475 44.752630 25.437639 - 12 1 0 36.306059 44.114233 21.302512 - 13 1 0 35.579099 42.812115 22.276571 - 14 1 0 35.276756 44.517804 22.689893 - 15 1 0 41.263307 42.675794 24.637398 - 16 1 0 41.410963 44.453917 24.660291 - 17 1 0 40.556083 43.614442 25.982462 - 18 8 0 39.724038 40.649393 24.161520 - 19 8 0 37.531378 41.586667 25.270362 - 20 6 0 39.238156 39.942177 25.306931 - 21 6 0 38.439197 40.907217 26.141733 - 22 6 0 40.705180 39.911089 23.423913 - 23 6 0 36.497301 42.285083 25.972289 - 24 1 0 38.619967 39.103912 24.971221 - 25 1 0 40.076270 39.555218 25.890271 - 26 1 0 37.883097 40.361806 26.907560 - 27 1 0 39.083970 41.644298 26.630923 - 28 1 0 41.594805 39.770960 24.040156 - 29 1 0 40.302847 38.938154 23.131446 - 30 1 0 40.954222 40.491891 22.537683 - 31 1 0 36.929424 43.039025 26.634082 - 32 1 0 35.864864 42.764906 25.229772 - 33 1 0 35.913107 41.574153 26.557792 - 34 8 0 37.129193 40.783471 22.390814 - 35 8 0 39.192796 42.128070 21.483797 - 36 6 0 37.690347 40.313092 21.163360 - 37 6 0 38.392323 41.469138 20.499828 - 38 6 0 36.167689 39.876588 22.943153 - 39 6 0 40.046453 43.142906 20.937094 - 40 1 0 38.384582 39.494278 21.376981 - 41 1 0 36.897421 39.942099 20.511395 - 42 1 0 39.028404 41.099849 19.692246 - 43 1 0 37.682790 42.191597 20.091766 - 44 1 0 35.325786 39.779141 22.256105 - 45 1 0 36.626279 38.898509 23.106294 - 46 1 0 35.830747 40.290492 23.889716 - 47 1 0 40.758571 42.694184 20.243987 - 48 1 0 39.430748 43.889018 20.422763 - 49 1 0 40.571034 43.604938 21.770514 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.100844 0.000000 - 3 O 2.105779 2.609320 0.000000 - 4 C 2.994703 1.428313 2.364107 0.000000 - 5 C 2.982891 2.363377 1.428017 1.503819 0.000000 - 6 C 3.135735 1.432603 4.002610 2.394837 3.678603 - 7 C 3.189414 4.026397 1.430902 3.655992 2.380610 - 8 H 3.393208 2.075134 2.737117 1.106646 2.170413 - 9 H 3.931993 2.073135 3.310311 1.092656 2.139005 - 10 H 3.937190 3.309507 2.074387 2.138561 1.091458 - 11 H 3.332467 2.726269 2.062985 2.159687 1.094194 - 12 H 3.594137 2.096738 4.350586 2.696389 4.092534 - 13 H 3.118381 2.042151 4.487257 3.307333 4.400278 - 14 H 4.010792 2.066149 4.601109 2.641913 3.959887 - 15 H 3.173378 4.507908 2.040131 4.391390 3.297318 - 16 H 4.027459 4.573500 2.068719 3.897677 2.647191 - 17 H 3.679638 4.415617 2.077133 4.067516 2.638514 - 18 O 2.102047 4.165572 3.041324 4.856171 4.324412 - 19 O 2.096076 3.033399 3.119040 3.939395 3.609031 - 20 C 2.983088 4.847429 3.927342 5.634698 5.014042 - 21 C 2.964673 4.306172 3.588893 5.010542 4.316543 - 22 C 3.184955 5.259963 4.014929 5.894610 5.405304 - 23 C 3.176778 3.208420 3.819055 3.992963 3.777623 - 24 H 3.375452 5.204338 4.745821 6.194122 5.786397 - 25 H 3.921403 5.799898 4.507330 6.448731 5.644719 - 26 H 3.921908 5.090226 4.623372 5.857179 5.208555 - 27 H 3.310246 4.482589 3.236974 4.878007 3.895637 - 28 H 4.008373 6.047595 4.416164 6.530443 5.822958 - 29 H 3.704938 5.775270 4.915964 6.596146 6.254908 - 30 H 3.154220 5.074750 3.847518 5.598839 5.236937 - 31 H 3.647704 3.518342 3.662889 3.916706 3.403990 - 32 H 3.172609 2.595821 3.950257 3.499608 3.693651 - 33 H 4.025299 4.192820 4.843292 5.057577 4.857702 - 34 O 2.092814 3.088900 4.177821 4.403419 4.870877 - 35 O 2.102954 3.140147 3.120997 3.736135 4.059059 - 36 C 2.964295 4.045425 4.884363 5.205429 5.727050 - 37 C 2.992956 3.759740 4.437482 4.611700 5.229960 - 38 C 3.176371 4.014623 5.241924 5.413780 5.841032 - 39 C 3.169059 3.739800 3.308661 3.821790 4.110245 - 40 H 3.312036 4.808516 5.167914 5.911894 6.204650 - 41 H 3.918998 4.678296 5.866937 5.899256 6.589937 - 42 H 3.917454 4.794176 5.192301 5.522951 6.076232 - 43 H 3.409687 3.524803 4.724456 4.334538 5.239411 - 44 H 4.014313 4.476598 6.065628 5.899159 6.542031 - 45 H 3.664779 4.893801 5.711207 6.241995 6.492821 - 46 H 3.164524 3.774636 5.047506 5.148438 5.484612 - 47 H 4.013122 4.797558 4.218504 4.907799 5.126060 - 48 H 3.650153 3.604876 3.748521 3.564036 4.197083 - 49 H 3.127987 3.726058 2.601079 3.517741 3.453127 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.430737 0.000000 - 8 H 2.704838 3.951275 0.000000 - 9 H 2.607630 4.495348 1.787811 0.000000 - 10 H 4.510566 2.535517 2.434473 2.553972 0.000000 - 11 H 4.010053 2.747042 3.081897 2.426751 1.776711 - 12 H 1.090003 5.764852 2.543725 2.980667 4.763526 - 13 H 1.086793 5.877614 3.670166 3.590977 5.336706 - 14 H 1.090938 5.997665 3.090222 2.381450 4.712851 - 15 H 5.856171 1.086810 4.594882 5.330327 3.552188 - 16 H 5.925180 1.090576 3.980944 4.672323 2.337798 - 17 H 5.848142 1.092736 4.586617 4.736748 2.818203 - 18 O 5.215602 3.225498 5.212078 5.813631 5.101269 - 19 O 4.003801 3.835732 4.764506 4.523323 4.642705 - 20 C 5.861840 3.991881 6.197329 6.454603 5.854733 - 21 C 5.386938 3.773921 5.789617 5.648222 5.206194 - 22 C 6.202200 3.983713 6.037482 6.924231 6.046971 - 23 C 3.999314 4.598841 5.000934 4.231570 4.786940 - 24 H 6.003113 4.990689 6.742932 6.988331 6.701407 - 25 H 6.888727 4.225194 6.986571 7.278395 6.367079 - 26 H 6.045793 4.781142 6.710850 6.377403 6.102908 - 27 H 5.729122 3.107545 5.665368 5.489780 4.635966 - 28 H 7.104808 4.017815 6.692203 7.550150 6.347926 - 29 H 6.543330 5.017800 6.754249 7.600033 6.979189 - 30 H 5.956668 3.919900 5.547211 6.674111 5.786077 - 31 H 4.490195 4.249675 4.981151 4.051152 4.280007 - 32 H 3.107430 4.989556 4.493455 3.603579 4.724713 - 33 H 4.803705 5.518573 6.061445 5.236710 5.849769 - 34 O 3.226023 5.253152 4.682410 5.159879 5.858498 - 35 O 3.690538 4.053302 3.466631 4.765084 4.696528 - 36 C 4.042671 5.864514 5.200464 6.047771 6.597986 - 37 C 3.795317 5.449302 4.311670 5.514431 5.931529 - 38 C 3.986278 6.244125 5.860693 6.015631 6.894363 - 39 C 4.312451 4.066619 3.194835 4.835708 4.428507 - 40 H 5.010772 5.924704 5.929303 6.823731 7.051966 - 41 H 4.353954 6.913947 5.870856 6.637552 7.475554 - 42 H 4.824115 6.046783 5.090311 6.450022 6.677868 - 43 H 3.211282 5.897243 3.943837 5.102116 5.914468 - 44 H 4.087761 7.166926 6.274456 6.402344 7.584567 - 45 H 5.012619 6.527803 6.669248 6.920989 7.527262 - 46 H 3.862171 6.038184 5.780947 5.631789 6.570695 - 47 H 5.294170 4.755717 4.239011 5.915116 5.373001 - 48 H 3.904424 4.693524 2.727811 4.443614 4.457839 - 49 H 4.595182 3.147398 2.966526 4.554069 3.620222 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.648999 0.000000 - 13 H 4.619419 1.781228 0.000000 - 14 H 4.116148 1.774023 1.780904 0.000000 - 15 H 3.680137 6.145314 6.156485 6.559312 0.000000 - 16 H 3.189136 6.119650 6.510628 6.443217 1.784390 - 17 H 2.556704 6.341485 6.256815 6.287159 1.786176 - 18 O 4.516800 5.644610 5.040925 6.075245 2.588843 - 19 O 3.270025 4.861464 3.778347 4.509291 3.938798 - 20 C 4.896714 6.483720 5.550525 6.593780 3.467300 - 21 C 3.910798 6.184925 5.171874 5.912070 3.656020 - 22 C 5.755462 6.443527 6.000755 7.157401 3.070447 - 23 C 3.121299 5.018883 3.844372 4.153179 4.964816 - 24 H 5.675228 6.626984 5.500799 6.759567 4.456122 - 25 H 5.500799 7.486431 6.625010 7.609534 3.566054 - 26 H 4.652090 6.927072 5.723503 6.469470 4.683374 - 27 H 3.413268 6.496871 5.710368 6.187377 3.128519 - 28 H 6.116600 7.370859 6.967609 8.017074 2.984066 - 29 H 6.558127 6.790516 6.168645 7.522569 4.142503 - 30 H 5.782491 6.020999 5.860339 6.961664 3.045286 - 31 H 2.517235 5.474513 4.567578 4.524900 4.785522 - 32 H 3.175431 4.175968 2.967371 3.141578 5.431577 - 33 H 4.148590 5.850161 4.469113 4.902108 5.790178 - 34 O 5.146383 3.599434 2.555629 4.179259 5.071383 - 35 O 4.823001 3.508698 3.762341 4.743507 3.812115 - 36 C 6.196070 4.047751 3.455680 5.082846 5.515192 - 37 C 5.930167 3.463138 3.588123 4.878268 5.178615 - 38 C 5.889359 4.546261 3.067261 4.732736 6.055687 - 39 C 5.077779 3.881695 4.675561 5.264281 3.923159 - 40 H 6.643939 5.066536 4.437121 6.051291 5.388824 - 41 H 7.033383 4.287456 3.618123 5.320665 6.599844 - 42 H 6.843732 4.369283 4.637703 5.894333 5.650922 - 43 H 5.963165 2.656657 3.095792 4.236803 5.806662 - 44 H 6.625552 4.545691 3.043603 4.758729 7.022486 - 45 H 6.528171 5.528106 4.135377 5.794055 6.173669 - 46 H 5.344660 4.641179 3.004022 4.429068 5.980084 - 47 H 6.090744 4.791856 5.565270 6.273622 4.422347 - 48 H 5.205863 3.253976 4.408120 4.773981 4.753244 - 49 H 4.447039 4.320697 5.079772 5.450501 3.092179 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784285 0.000000 - 18 O 4.191526 3.577660 0.000000 - 19 O 4.862560 3.710498 2.629786 0.000000 - 20 C 5.049260 3.959647 1.431154 2.370396 0.000000 - 21 C 4.858512 3.440296 2.374560 1.430061 1.505500 - 22 C 4.760677 4.503691 1.432409 4.036081 2.387233 - 23 C 5.528947 4.270950 4.045516 1.431713 3.666633 - 24 H 6.042258 5.011590 2.064727 2.727377 1.094325 - 25 H 5.224127 4.088523 2.076022 3.314747 1.091997 - 26 H 5.851617 4.310487 3.318510 2.074707 2.138758 - 27 H 4.146352 2.543439 2.738152 2.065185 2.161930 - 28 H 4.727415 4.429882 2.070300 4.617536 2.681013 - 29 H 5.830002 5.482709 2.079522 4.389832 2.621901 - 30 H 4.517934 4.666406 2.043283 4.514635 3.303908 - 31 H 5.097250 3.729392 4.431002 2.081208 4.084366 - 32 H 5.825485 4.826571 4.528773 2.041363 4.399187 - 33 H 6.489990 5.104019 4.595704 2.067954 3.909469 - 34 O 6.079166 5.714710 3.144296 3.016401 3.695841 - 35 O 4.518844 4.930096 3.104658 4.170312 4.404150 - 36 C 6.574035 6.506543 3.638400 4.302875 4.438747 - 37 C 5.943950 6.272436 3.981637 4.849024 5.114223 - 38 C 7.168851 6.516668 3.837872 3.193731 3.875502 - 39 C 4.176462 5.092917 4.088824 5.246398 5.476631 - 40 H 6.673614 6.549934 3.298801 4.501607 4.046445 - 41 H 7.611957 7.536875 4.670486 5.074867 5.336310 - 42 H 6.450413 6.944336 4.545462 5.795986 5.736627 - 43 H 6.315757 6.706758 4.807076 5.216006 5.888718 - 44 H 8.041332 7.480059 4.871608 4.149402 4.963946 - 45 H 7.494709 6.779066 3.711497 3.567715 3.571267 - 46 H 7.004763 6.144675 3.919235 2.545270 3.706786 - 47 H 4.798543 5.815322 4.538556 6.075015 5.959749 - 48 H 4.711369 5.679086 4.955753 5.692771 6.282495 - 49 H 3.126828 4.211985 3.894812 5.055874 5.262949 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676070 0.000000 - 23 C 2.387087 5.462263 0.000000 - 24 H 2.157473 2.719155 3.953189 0.000000 - 25 H 2.138023 2.570037 4.501989 1.780210 0.000000 - 26 H 1.092342 4.505895 2.548363 2.423775 2.548621 - 27 H 1.094681 3.989642 2.745043 3.069768 2.428473 - 28 H 3.957975 1.091249 6.003208 3.187710 2.403211 - 29 H 4.051201 1.092708 5.809863 2.498866 2.836058 - 30 H 4.414411 1.088466 5.905608 3.646552 3.589987 - 31 H 2.658276 5.860504 1.092304 4.594362 4.753189 - 32 H 3.303009 5.902038 1.086986 4.589152 5.336131 - 33 H 2.645570 5.962461 1.090650 3.993293 4.674784 - 34 O 3.975025 3.823092 3.934602 3.420793 4.737095 - 35 O 4.873886 3.311550 5.238025 4.651428 5.178524 - 36 C 5.069315 3.789581 5.332721 4.101965 5.348896 - 37 C 5.670012 4.040681 5.848479 5.063543 5.962855 - 38 C 4.056213 4.563019 3.883962 3.274714 4.905689 - 39 C 5.888110 4.130718 6.219769 5.884089 6.116073 - 40 H 4.970135 3.122313 5.698007 3.623031 4.820302 - 41 H 5.916860 4.794033 5.955757 4.853841 6.259957 - 42 H 6.479209 4.260290 6.873878 5.658459 6.472976 - 43 H 6.230882 5.043686 5.999557 5.849887 6.804550 - 44 H 5.105290 5.506275 4.632733 4.321969 5.985349 - 45 H 4.066384 4.214693 4.438406 2.737688 4.481544 - 46 H 3.500849 4.911315 2.959696 3.218288 4.750507 - 47 H 6.584539 4.226157 7.151170 6.309550 6.496088 - 48 H 6.525406 5.143443 6.478808 6.651546 7.006580 - 49 H 5.561473 4.049228 5.999353 5.857510 5.798053 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778598 0.000000 - 28 H 4.727355 4.065189 0.000000 - 29 H 4.705424 4.588596 1.785631 0.000000 - 30 H 5.342711 4.645481 1.785361 1.786321 0.000000 - 31 H 2.855133 2.566582 6.258953 6.361257 6.282307 - 32 H 3.558528 3.685326 6.573517 6.224363 6.189952 - 33 H 2.339441 3.172482 6.470834 6.161019 6.537997 - 34 O 4.598605 4.747705 4.866950 3.745105 3.838937 - 35 O 5.852538 5.170955 4.226179 3.757994 2.624953 - 36 C 5.747640 5.797287 4.880026 3.548094 3.545929 - 37 C 6.522616 6.172469 5.066914 4.120848 3.416312 - 38 C 4.346790 5.022862 5.537885 4.244484 4.842924 - 39 C 6.932610 5.965893 4.836983 4.749826 3.227043 - 40 H 5.620623 5.719758 4.180262 2.658413 2.990905 - 41 H 6.485264 6.717671 5.877658 4.412425 4.567904 - 42 H 7.342832 6.960225 5.220793 4.257373 3.489254 - 43 H 7.059979 6.709949 6.062436 5.166163 4.424226 - 44 H 5.339979 6.061501 6.517937 5.122950 5.680369 - 45 H 4.262682 5.099276 5.130256 3.676868 4.646857 - 46 H 3.650290 4.464356 5.789380 4.733230 5.302693 - 47 H 7.623093 6.685768 4.863684 4.759502 3.185814 - 48 H 7.542482 6.610617 5.892968 5.710391 4.281860 - 49 H 6.643203 5.447847 4.571517 4.868566 3.229000 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783399 0.000000 - 33 H 1.784536 1.784336 0.000000 - 34 O 4.809652 3.685688 4.412227 0.000000 - 35 O 5.698959 5.051041 6.067010 2.624706 0.000000 - 36 C 6.159425 5.087189 5.817968 1.429263 2.377851 - 37 C 6.498745 5.517194 6.546485 2.375177 1.429385 - 38 C 4.919777 3.696310 4.001519 1.432483 4.043534 - 39 C 6.494793 6.004636 7.151068 4.023759 1.434401 - 40 H 6.505369 5.647122 6.105315 2.065400 2.757078 - 41 H 6.861434 5.594417 6.339668 2.072159 3.315535 - 42 H 7.507010 6.591251 7.554188 3.315021 2.072176 - 43 H 6.639849 5.480205 6.732199 2.752255 2.054727 - 44 H 5.689040 4.248305 4.698034 2.068599 4.589955 - 45 H 5.448033 4.476376 4.424989 2.077960 4.432783 - 46 H 4.036468 2.814186 2.961959 2.043452 4.524214 - 47 H 7.457519 6.986517 8.037233 4.629479 2.075877 - 48 H 6.749784 6.089868 7.441167 4.337603 2.069626 - 49 H 6.102121 5.900861 6.981289 4.493520 2.040316 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.506482 0.000000 - 38 C 2.382581 3.668113 0.000000 - 39 C 3.689210 2.393500 5.453248 0.000000 - 40 H 1.094556 2.160909 2.741108 4.033336 0.000000 - 41 H 1.091525 2.136987 2.539735 4.510297 1.778041 - 42 H 2.138587 1.092320 4.499828 2.600029 2.414683 - 43 H 2.162672 1.091741 3.973061 2.684487 3.069172 - 44 H 2.659012 3.917174 1.091023 5.944695 3.195347 - 45 H 2.628361 4.064568 1.092501 5.866679 2.537143 - 46 H 3.300248 4.409333 1.086658 5.884421 3.670132 - 47 H 3.991095 2.676812 6.024994 1.090349 4.142330 - 48 H 4.045334 2.634404 5.753218 1.095588 4.617221 - 49 H 4.416248 3.305006 5.887710 1.087772 4.672576 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.559780 0.000000 - 43 H 2.419325 1.778259 0.000000 - 44 H 2.353850 4.693295 4.007465 0.000000 - 45 H 2.810000 4.719303 4.587813 1.785949 0.000000 - 46 H 3.559807 5.338428 4.633431 1.784698 1.784443 - 47 H 4.749100 2.416568 3.120287 6.485465 6.298872 - 48 H 4.690817 2.911185 2.458893 6.091219 6.322307 - 49 H 5.338277 3.601996 3.627352 6.510388 6.284575 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.584263 0.000000 - 48 H 6.158665 1.795189 0.000000 - 49 H 6.160105 1.787436 1.788124 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3655748 0.3614161 0.3172340 - Leave Link 202 at Wed May 18 20:44:44 2022, MaxMem= 6039797760 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2038.0152202235 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2914 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.27D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 217 - GePol: Fraction of low-weight points (<1% of avg) = 7.45% - GePol: Cavity surface area = 369.332 Ang**2 - GePol: Cavity volume = 453.505 Ang**3 - Leave Link 301 at Wed May 18 20:44:44 2022, MaxMem= 6039797760 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50975 LenP2D= 108239. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 20:44:45 2022, MaxMem= 6039797760 cpu: 37.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 20:44:45 2022, MaxMem= 6039797760 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.178393 0.124325 0.084549 - Rot= 0.999999 0.000372 -0.000260 0.001091 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.082017 -0.057370 -0.026551 - Rot= 1.000000 -0.000225 -0.000053 -0.000579 Ang= -0.07 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.19D-01 - Max alpha theta= 2.157 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 20:44:47 2022, MaxMem= 6039797760 cpu: 37.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25474188. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 998. - Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2248 271. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. - Iteration 1 A^-1*A deviation from orthogonality is 7.88D-15 for 2823 2805. - E= -1126.63894530181 - DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63894530181 IErMin= 1 ErrMin= 1.36D-03 - ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.85D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 33.298 Goal= None Shift= 0.000 - GapD= 33.298 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=8.59D-05 MaxDP=2.97D-03 OVMax= 6.13D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.58D-05 CP: 1.00D+00 - E= -1126.64202573330 Delta-E= -0.003080431492 Rises=F Damp=F - DIIS: error= 2.92D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64202573330 IErMin= 2 ErrMin= 2.92D-04 - ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 2.85D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 - Coeff-Com: -0.115D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.115D+00 0.111D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.07D-05 MaxDP=7.35D-04 DE=-3.08D-03 OVMax= 2.08D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.42D-05 CP: 1.00D+00 1.18D+00 - E= -1126.64223241767 Delta-E= -0.000206684372 Rises=F Damp=F - DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64223241767 IErMin= 3 ErrMin= 1.46D-04 - ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.06D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 - Coeff-Com: -0.634D-01 0.397D+00 0.666D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.633D-01 0.397D+00 0.667D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.07D-06 MaxDP=5.50D-04 DE=-2.07D-04 OVMax= 7.39D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.68D-06 CP: 1.00D+00 1.20D+00 1.01D+00 - E= -1126.64225806578 Delta-E= -0.000025648106 Rises=F Damp=F - DIIS: error= 5.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64225806578 IErMin= 4 ErrMin= 5.70D-05 - ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-06 BMatP= 3.37D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.345D-02-0.119D+00 0.244D+00 0.871D+00 - Coeff: 0.345D-02-0.119D+00 0.244D+00 0.871D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.37D-06 MaxDP=1.87D-04 DE=-2.56D-05 OVMax= 3.76D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.87D-06 CP: 1.00D+00 1.21D+00 1.19D+00 1.09D+00 - E= -1126.64226365911 Delta-E= -0.000005593329 Rises=F Damp=F - DIIS: error= 7.28D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64226365911 IErMin= 5 ErrMin= 7.28D-06 - ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 5.50D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D-02-0.506D-01 0.430D-01 0.246D+00 0.758D+00 - Coeff: 0.365D-02-0.506D-01 0.430D-01 0.246D+00 0.758D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.38D-07 MaxDP=3.82D-05 DE=-5.59D-06 OVMax= 7.60D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.68D-07 CP: 1.00D+00 1.21D+00 1.22D+00 1.15D+00 1.15D+00 - E= -1126.64226385149 Delta-E= -0.000000192379 Rises=F Damp=F - DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64226385149 IErMin= 6 ErrMin= 3.25D-06 - ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.66D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.499D-03 0.309D-03-0.149D-01-0.331D-01 0.159D+00 0.888D+00 - Coeff: 0.499D-03 0.309D-03-0.149D-01-0.331D-01 0.159D+00 0.888D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.95D-07 MaxDP=1.53D-05 DE=-1.92D-07 OVMax= 3.94D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.53D-07 CP: 1.00D+00 1.21D+00 1.23D+00 1.18D+00 1.30D+00 - CP: 1.17D+00 - E= -1126.64226387542 Delta-E= -0.000000023930 Rises=F Damp=F - DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64226387542 IErMin= 7 ErrMin= 1.09D-06 - ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.204D-03 0.481D-02-0.803D-02-0.319D-01-0.334D-01 0.251D+00 - Coeff-Com: 0.818D+00 - Coeff: -0.204D-03 0.481D-02-0.803D-02-0.319D-01-0.334D-01 0.251D+00 - Coeff: 0.818D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.29D-07 MaxDP=5.31D-06 DE=-2.39D-08 OVMax= 1.51D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.00D-08 CP: 1.00D+00 1.21D+00 1.24D+00 1.19D+00 1.35D+00 - CP: 1.29D+00 1.09D+00 - E= -1126.64226387785 Delta-E= -0.000000002437 Rises=F Damp=F - DIIS: error= 5.15D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64226387785 IErMin= 8 ErrMin= 5.15D-07 - ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 1.85D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-03 0.188D-02-0.177D-02-0.960D-02-0.295D-01 0.197D-01 - Coeff-Com: 0.348D+00 0.671D+00 - Coeff: -0.124D-03 0.188D-02-0.177D-02-0.960D-02-0.295D-01 0.197D-01 - Coeff: 0.348D+00 0.671D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.42D-08 MaxDP=1.50D-06 DE=-2.44D-09 OVMax= 4.65D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.79D-08 CP: 1.00D+00 1.21D+00 1.24D+00 1.19D+00 1.36D+00 - CP: 1.32D+00 1.19D+00 1.09D+00 - E= -1126.64226387823 Delta-E= -0.000000000378 Rises=F Damp=F - DIIS: error= 1.27D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64226387823 IErMin= 9 ErrMin= 1.27D-07 - ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 3.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.871D-05-0.435D-03 0.112D-02 0.365D-02-0.191D-02-0.432D-01 - Coeff-Com: -0.602D-01 0.148D+00 0.953D+00 - Coeff: 0.871D-05-0.435D-03 0.112D-02 0.365D-02-0.191D-02-0.432D-01 - Coeff: -0.602D-01 0.148D+00 0.953D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.79D-08 MaxDP=1.00D-06 DE=-3.78D-10 OVMax= 2.71D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 5.76D-09 CP: 1.00D+00 1.21D+00 1.24D+00 1.19D+00 1.36D+00 - CP: 1.33D+00 1.25D+00 1.27D+00 1.23D+00 - E= -1126.64226387828 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 3.09D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.64226387828 IErMin=10 ErrMin= 3.09D-08 - ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.58D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.108D-04-0.246D-03 0.436D-03 0.164D-02 0.118D-02-0.133D-01 - Coeff-Com: -0.368D-01-0.230D-02 0.241D+00 0.809D+00 - Coeff: 0.108D-04-0.246D-03 0.436D-03 0.164D-02 0.118D-02-0.133D-01 - Coeff: -0.368D-01-0.230D-02 0.241D+00 0.809D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.39D-09 MaxDP=1.72D-07 DE=-5.07D-11 OVMax= 5.34D-07 - - Error on total polarization charges = 0.03867 - SCF Done: E(RwB97X) = -1126.64226388 A.U. after 10 cycles - NFock= 10 Conv=0.34D-08 -V/T= 2.0043 - KE= 1.121850627460D+03 PE=-6.677699468199D+03 EE= 2.391191356637D+03 - Leave Link 502 at Wed May 18 20:51:46 2022, MaxMem= 6039797760 cpu: 11692.3 elap: 419.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50975 LenP2D= 108239. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 202 - Leave Link 701 at Wed May 18 20:51:51 2022, MaxMem= 6039797760 cpu: 134.6 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 20:51:51 2022, MaxMem= 6039797760 cpu: 1.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 20:55:06 2022, MaxMem= 6039797760 cpu: 5439.5 elap: 194.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45073851D+02 1.59069071D+02 8.86125670D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000304620 0.000929761 0.000327785 - 2 8 -0.000512862 -0.002536153 -0.003523491 - 3 8 0.001688550 -0.000663467 -0.000465801 - 4 6 0.001269474 0.003350792 -0.006812002 - 5 6 -0.000630372 0.000232450 -0.000147797 - 6 6 -0.003504380 0.002386198 0.003549530 - 7 6 0.000089538 -0.000374875 0.000444625 - 8 1 -0.002628353 -0.002708284 0.006387266 - 9 1 -0.000125262 -0.000184860 -0.000259551 - 10 1 0.000190239 0.000108979 -0.000397077 - 11 1 -0.000070271 0.000278374 0.000360927 - 12 1 0.003900435 0.000213008 -0.001183996 - 13 1 0.000261554 0.000018916 -0.000267140 - 14 1 -0.000440311 -0.000120528 0.000309286 - 15 1 0.000236262 -0.000274766 -0.000037625 - 16 1 0.000217449 0.000048492 -0.000126244 - 17 1 0.000275568 -0.000112370 -0.000108243 - 18 8 -0.000244921 0.000027502 -0.000535942 - 19 8 -0.000049678 -0.000042917 0.000666716 - 20 6 -0.000193760 -0.000354805 -0.000108887 - 21 6 0.000360763 0.000505236 0.000121300 - 22 6 0.000221441 0.000566240 -0.000245790 - 23 6 -0.000261889 -0.000207276 -0.000157516 - 24 1 -0.000098686 -0.000038881 -0.000093149 - 25 1 0.000126890 0.000009113 -0.000111644 - 26 1 -0.000002958 -0.000132796 -0.000154027 - 27 1 0.000051816 -0.000109909 0.000050574 - 28 1 -0.000098396 -0.000021573 -0.000159397 - 29 1 -0.000161593 -0.000070332 -0.000018877 - 30 1 -0.000310654 -0.000202763 0.000282618 - 31 1 0.000199858 0.000073626 0.000118007 - 32 1 0.000006592 -0.000002821 -0.000085165 - 33 1 0.000110071 0.000078484 0.000009766 - 34 8 -0.000100963 -0.000389186 0.000554102 - 35 8 0.001773698 -0.001365168 0.003827709 - 36 6 0.000830171 0.000295899 -0.000542076 - 37 6 0.001369738 0.000996221 -0.000791760 - 38 6 0.000316434 -0.000629860 -0.000097130 - 39 6 -0.004022500 0.000640442 0.000513350 - 40 1 -0.000272957 0.000046589 0.000476886 - 41 1 0.000026846 -0.000117110 -0.000119048 - 42 1 -0.000448459 -0.000010935 -0.000333114 - 43 1 -0.000783322 0.000101995 -0.001548879 - 44 1 -0.000007703 0.000023767 0.000082780 - 45 1 -0.000045446 0.000156710 0.000218485 - 46 1 0.000014895 0.000121353 0.000217639 - 47 1 -0.000144146 0.000024310 -0.000196104 - 48 1 0.001066831 -0.000380634 0.000585079 - 49 1 0.000250109 -0.000182187 -0.000476959 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006812002 RMS 0.001271323 - Leave Link 716 at Wed May 18 20:55:06 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007374473 RMS 0.000774830 - Search for a local minimum. - Step number 13 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .77483D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 2 1 4 9 12 - 11 13 - DE= -1.05D-04 DEPred=-1.42D-03 R= 7.36D-02 - Trust test= 7.36D-02 RLast= 3.88D-01 DXMaxT set to 6.31D-02 - ITU= -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Linear search step of 0.095 exceeds DXMaxT= 0.063 but not scaled. - Quartic linear search produced a step of -0.48347. - Iteration 1 RMS(Cart)= 0.02822471 RMS(Int)= 0.00026027 - Iteration 2 RMS(Cart)= 0.00043874 RMS(Int)= 0.00008684 - Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008684 - ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.97002 0.00096 0.01292 0.00000 0.01285 3.98287 - R2 3.97934 -0.00003 -0.02520 0.00000 -0.02523 3.95412 - R3 3.97229 -0.00098 0.00692 0.00000 0.00695 3.97924 - R4 3.96101 0.00036 -0.00703 0.00000 -0.00699 3.95402 - R5 3.95485 -0.00015 -0.00323 0.00000 -0.00322 3.95162 - R6 3.97401 -0.00266 -0.01293 0.00000 -0.01294 3.96106 - 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D106 0.84741 0.00016 0.00232 0.00000 0.00231 0.84972 - D107 2.93653 -0.00001 0.00244 0.00000 0.00243 2.93896 - D108 -1.23977 -0.00002 0.00218 0.00000 0.00217 -1.23760 - D109 -1.23676 0.00017 0.00147 0.00000 0.00147 -1.23529 - D110 0.85236 0.00000 0.00159 0.00000 0.00159 0.85394 - D111 2.95924 -0.00000 0.00133 0.00000 0.00133 2.96057 - D112 2.93950 0.00006 0.00219 0.00000 0.00218 2.94169 - D113 -1.25457 -0.00011 0.00231 0.00000 0.00230 -1.25226 - D114 0.85232 -0.00011 0.00204 0.00000 0.00204 0.85436 - D115 -0.70468 -0.00042 0.00028 0.00000 0.00027 -0.70442 - D116 1.41073 -0.00010 -0.00102 0.00000 -0.00102 1.40970 - D117 -2.79102 -0.00035 -0.00163 0.00000 -0.00165 -2.79267 - D118 2.88756 -0.00014 0.00560 0.00000 0.00558 2.89315 - D119 -1.28021 0.00018 0.00431 0.00000 0.00429 -1.27592 - D120 0.80123 -0.00007 0.00370 0.00000 0.00367 0.80490 - D121 2.57175 0.00011 -0.00502 0.00000 -0.00503 2.56672 - D122 -1.60596 0.00030 -0.00427 0.00000 -0.00428 -1.61024 - D123 0.48478 0.00014 -0.00470 0.00000 -0.00470 0.48008 - D124 -1.09913 -0.00018 -0.00712 0.00000 -0.00712 -1.10625 - D125 1.00635 0.00001 -0.00637 0.00000 -0.00637 0.99998 - D126 3.09709 -0.00015 -0.00680 0.00000 -0.00680 3.09030 - D127 -0.57435 -0.00029 0.01519 0.00000 0.01518 -0.55917 - D128 -2.66360 -0.00006 0.01855 0.00000 0.01860 -2.64499 - D129 1.54242 -0.00036 0.02184 0.00000 0.02189 1.56431 - D130 3.00855 0.00039 -0.01418 0.00000 -0.01439 2.99417 - D131 0.91931 0.00062 -0.01081 0.00000 -0.01096 0.90835 - D132 -1.15786 0.00032 -0.00753 0.00000 -0.00768 -1.16554 - D133 2.55059 0.00016 -0.02574 0.00000 -0.02577 2.52482 - D134 -1.61829 0.00016 -0.03573 0.00000 -0.03573 -1.65402 - D135 0.45872 0.00037 -0.02421 0.00000 -0.02426 0.43445 - D136 -1.09357 0.00022 0.00450 0.00000 0.00453 -1.08903 - D137 1.02074 0.00022 -0.00549 0.00000 -0.00543 1.01532 - D138 3.09775 0.00043 0.00603 0.00000 0.00604 3.10379 - D139 0.81613 -0.00007 -0.01285 0.00000 -0.01291 0.80322 - D140 2.90613 -0.00010 -0.01476 0.00000 -0.01481 2.89132 - D141 -1.26505 -0.00053 -0.01993 0.00000 -0.01997 -1.28502 - D142 -1.27467 0.00025 -0.01050 0.00000 -0.01053 -1.28520 - D143 0.81534 0.00021 -0.01241 0.00000 -0.01243 0.80291 - D144 2.92734 -0.00022 -0.01758 0.00000 -0.01759 2.90975 - D145 2.90472 0.00017 -0.01165 0.00000 -0.01167 2.89305 - D146 -1.28846 0.00013 -0.01356 0.00000 -0.01357 -1.30203 - D147 0.82355 -0.00029 -0.01873 0.00000 -0.01874 0.80481 - Item Value Threshold Converged? - Maximum Force 0.007374 0.000015 NO - RMS Force 0.000775 0.000010 NO - Maximum Displacement 0.115657 0.000060 NO - RMS Displacement 0.028259 0.000040 NO - Predicted change in Energy=-3.334540D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 20:55:06 2022, MaxMem= 6039797760 cpu: 2.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.365843 42.098899 23.446273 - 2 8 0 37.094768 43.761138 23.194282 - 3 8 0 39.541398 43.680874 24.148901 - 4 6 0 37.752042 45.019311 23.366226 - 5 6 0 38.793240 44.860536 24.442306 - 6 6 0 35.992652 43.830390 22.282347 - 7 6 0 40.774830 43.600692 24.871289 - 8 1 0 38.206776 45.320413 22.405079 - 9 1 0 37.026758 45.779330 23.666640 - 10 1 0 39.454213 45.729394 24.448565 - 11 1 0 38.337214 44.758851 25.431537 - 12 1 0 36.332040 44.115313 21.287980 - 13 1 0 35.544555 42.840357 22.242846 - 14 1 0 35.260846 44.551735 22.647644 - 15 1 0 41.256538 42.666566 24.592645 - 16 1 0 41.410763 44.444367 24.600190 - 17 1 0 40.581102 43.616916 25.946336 - 18 8 0 39.705327 40.638221 24.157807 - 19 8 0 37.531660 41.588258 25.295983 - 20 6 0 39.229934 39.933694 25.309287 - 21 6 0 38.448597 40.904320 26.154686 - 22 6 0 40.671069 39.893380 23.406919 - 23 6 0 36.508955 42.289544 26.011735 - 24 1 0 38.602181 39.098811 24.981971 - 25 1 0 40.072914 39.541174 25.881814 - 26 1 0 37.900418 40.363738 26.929638 - 27 1 0 39.105919 41.637951 26.633276 - 28 1 0 41.567662 39.744889 24.010601 - 29 1 0 40.257887 38.924372 23.116977 - 30 1 0 40.914549 40.474828 22.520590 - 31 1 0 36.952437 43.039706 26.670368 - 32 1 0 35.870080 42.774026 25.277498 - 33 1 0 35.929176 41.579691 26.602995 - 34 8 0 37.134946 40.780174 22.388638 - 35 8 0 39.188939 42.152153 21.519272 - 36 6 0 37.717578 40.315779 21.167267 - 37 6 0 38.421170 41.479814 20.516883 - 38 6 0 36.175952 39.867080 22.935088 - 39 6 0 40.051297 43.160105 20.975186 - 40 1 0 38.414838 39.502481 21.390957 - 41 1 0 36.937215 39.938628 20.503251 - 42 1 0 39.082499 41.113619 19.728098 - 43 1 0 37.714647 42.191754 20.080892 - 44 1 0 35.337487 39.763637 22.244352 - 45 1 0 36.639596 38.891541 23.101122 - 46 1 0 35.831571 40.279710 23.880109 - 47 1 0 40.777139 42.697880 20.305190 - 48 1 0 39.454663 43.893243 20.427272 - 49 1 0 40.560714 43.638618 21.807993 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.107646 0.000000 - 3 O 2.092430 2.627497 0.000000 - 4 C 2.985292 1.429886 2.367655 0.000000 - 5 C 2.966714 2.377194 1.427386 1.505739 0.000000 - 6 C 3.159877 1.432159 4.012478 2.384068 3.683737 - 7 C 3.176362 4.047339 1.431652 3.662642 2.387035 - 8 H 3.389328 2.071410 2.740479 1.105101 2.169268 - 9 H 3.922663 2.073848 3.310514 1.092664 2.136889 - 10 H 3.920413 3.318771 2.072157 2.138472 1.091714 - 11 H 3.319253 2.746710 2.063310 2.162354 1.094019 - 12 H 3.586155 2.083550 4.321295 2.674458 4.069722 - 13 H 3.155576 2.038683 4.507135 3.298913 4.412789 - 14 H 4.036733 2.070538 4.619015 2.634587 3.974164 - 15 H 3.161097 4.524803 2.041430 4.395567 3.302112 - 16 H 4.013015 4.590337 2.069084 3.903776 2.655100 - 17 H 3.669069 4.443999 2.077461 4.077654 2.646724 - 18 O 2.105725 4.182823 3.047079 4.861674 4.329064 - 19 O 2.092377 3.054412 3.119918 3.942671 3.609454 - 20 C 2.984223 4.866365 3.935080 5.641201 5.021567 - 21 C 2.961311 4.331080 3.595363 5.019347 4.324658 - 22 C 3.190600 5.272067 4.021418 5.898944 5.410260 - 23 C 3.172691 3.232153 3.821212 3.999452 3.780353 - 24 H 3.378572 5.215882 4.750940 6.195619 5.790097 - 25 H 3.922742 5.822395 4.519138 6.459459 5.657328 - 26 H 3.919341 5.113148 4.629115 5.864664 5.215855 - 27 H 3.304115 4.514348 3.245812 4.892872 3.909370 - 28 H 4.013910 6.066582 4.429091 6.541690 5.835549 - 29 H 3.710241 5.779759 4.919607 6.594670 6.256176 - 30 H 3.160760 5.083741 3.849113 5.600793 5.237116 - 31 H 3.643848 3.553013 3.670370 3.933899 3.415881 - 32 H 3.168282 2.610372 3.946477 3.498007 3.687267 - 33 H 4.021419 4.211489 4.846204 5.062657 4.861623 - 34 O 2.091108 3.088174 4.159759 4.393947 4.859717 - 35 O 2.096105 3.127306 3.062052 3.700879 4.004503 - 36 C 2.965406 4.045637 4.851837 5.192285 5.704187 - 37 C 2.994604 3.759288 4.392167 4.592878 5.193907 - 38 C 3.168272 4.009376 5.229206 5.405130 5.835796 - 39 C 3.173828 3.745222 3.256327 3.802669 4.061416 - 40 H 3.311813 4.809441 5.131702 5.897152 6.177595 - 41 H 3.920348 4.677398 5.837546 5.888456 6.571619 - 42 H 3.912697 4.793209 5.132727 5.500956 6.028832 - 43 H 3.429063 3.541245 4.701404 4.334732 5.225677 - 44 H 4.008615 4.468827 6.053504 5.891586 6.538471 - 45 H 3.658715 4.891711 5.697017 6.233569 6.485820 - 46 H 3.149633 3.766479 5.040137 5.139660 5.483750 - 47 H 4.004938 4.799711 4.155412 4.889805 5.072344 - 48 H 3.676897 3.639079 3.728693 3.578323 4.182539 - 49 H 3.141999 3.734915 2.553555 3.496146 3.399508 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.442850 0.000000 - 8 H 2.671624 3.954053 0.000000 - 9 H 2.604613 4.499521 1.787340 0.000000 - 10 H 4.503457 2.540492 2.428827 2.550772 0.000000 - 11 H 4.034403 2.756299 3.080879 2.423537 1.776478 - 12 H 1.088638 5.730909 2.492952 2.984897 4.726788 - 13 H 1.087436 5.902762 3.642035 3.586318 5.338273 - 14 H 1.090559 6.021055 3.054212 2.379872 4.713229 - 15 H 5.865191 1.087325 4.596673 5.332712 3.556691 - 16 H 5.924972 1.090731 3.981395 4.676873 2.345714 - 17 H 5.875735 1.092483 4.591278 4.744092 2.824139 - 18 O 5.243210 3.229416 5.219256 5.817815 5.105648 - 19 O 4.059274 3.840366 4.768867 4.524905 4.643634 - 20 C 5.901407 4.003176 6.204677 6.459390 5.863555 - 21 C 5.439537 3.785352 5.798267 5.654884 5.215692 - 22 C 6.217097 3.987393 6.043932 6.927688 6.051845 - 23 C 4.068060 4.606237 5.007667 4.236295 4.790681 - 24 H 6.040319 4.999958 6.745743 6.988661 6.706349 - 25 H 6.928353 4.241878 6.997840 7.287019 6.382089 - 26 H 6.103651 4.793425 6.718193 6.382716 6.112305 - 27 H 5.781851 3.121252 5.678612 5.502259 4.651255 - 28 H 7.124529 4.029464 6.705201 7.559933 6.361822 - 29 H 6.554224 5.021236 6.754495 7.598209 6.980498 - 30 H 5.961680 3.913608 5.552033 6.675784 5.784474 - 31 H 4.560822 4.261700 4.996768 4.066134 4.292985 - 32 H 3.178343 4.990487 4.493888 3.600641 4.718829 - 33 H 4.872132 5.528437 6.066544 5.240594 5.855552 - 34 O 3.258827 5.231408 4.665068 5.161061 5.840983 - 35 O 3.689853 3.981122 3.433245 4.737365 4.631175 - 36 C 4.070782 5.818696 5.178596 6.047684 6.564301 - 37 C 3.813105 5.385044 4.285026 5.509192 5.880836 - 38 C 4.020883 6.232048 5.843287 6.017785 6.885081 - 39 C 4.316312 3.987134 3.180217 4.822043 4.361435 - 40 H 5.039083 5.871763 5.909321 6.819408 7.014536 - 41 H 4.382146 6.871518 5.847422 6.642955 7.445385 - 42 H 4.842746 5.958349 5.062631 6.442595 6.612591 - 43 H 3.239877 5.856427 3.928428 5.118739 5.883669 - 44 H 4.119364 7.154613 6.255910 6.408205 7.576031 - 45 H 5.047887 6.512277 6.653640 6.921802 7.516243 - 46 H 3.896937 6.037149 5.764200 5.632039 6.568541 - 47 H 5.299344 4.654496 4.230128 5.904239 5.301676 - 48 H 3.928202 4.645182 2.739663 4.466044 4.420661 - 49 H 4.596627 3.071004 2.953975 4.530569 3.545181 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.648003 0.000000 - 13 H 4.652667 1.776912 0.000000 - 14 H 4.154154 1.785107 1.781338 0.000000 - 15 H 3.688340 6.104945 6.178876 6.579150 0.000000 - 16 H 3.199491 6.072268 6.522447 6.453329 1.784494 - 17 H 2.569838 6.324809 6.299658 6.329327 1.786577 - 18 O 4.524789 5.630732 5.082175 6.111432 2.590275 - 19 O 3.274134 4.887656 3.852010 4.577389 3.941086 - 20 C 4.908567 6.484955 5.606583 6.645623 3.476965 - 21 C 3.923360 6.202831 5.242537 5.980362 3.664699 - 22 C 5.763572 6.414187 6.026681 7.179643 3.072341 - 23 C 3.126762 5.067405 3.929120 4.241744 4.969458 - 24 H 5.684045 6.630566 5.554373 6.807935 4.463862 - 25 H 5.517205 7.484664 6.680773 7.663000 3.582038 - 26 H 4.663916 6.954310 5.800840 6.545390 4.693410 - 27 H 3.431487 6.511829 5.779703 6.257794 3.138055 - 28 H 6.131449 7.343365 6.998907 8.046077 2.995291 - 29 H 6.564094 6.760427 6.189875 7.540418 4.144746 - 30 H 5.785251 5.980957 5.874497 6.971490 3.035471 - 31 H 2.531358 5.523760 4.650250 4.618444 4.793898 - 32 H 3.170175 4.234232 3.052782 3.232267 5.430884 - 33 H 4.156683 5.902632 4.555009 4.992445 5.796860 - 34 O 5.151170 3.602673 2.606713 4.219479 5.040203 - 35 O 4.777669 3.474099 3.778719 4.739317 3.739680 - 36 C 6.189413 4.046078 3.500342 5.115698 5.457440 - 37 C 5.908719 3.450349 3.620075 4.895354 5.104854 - 38 C 5.901927 4.559037 3.117409 4.781844 6.032991 - 39 C 5.035190 3.852678 4.692539 5.261385 3.844762 - 40 H 6.630365 5.062299 4.483934 6.084562 5.323298 - 41 H 7.034384 4.292638 3.658651 5.356248 6.543802 - 42 H 6.809727 4.359864 4.671470 5.911803 5.549946 - 43 H 5.967159 2.658711 3.131140 4.263668 5.755550 - 44 H 6.641435 4.565180 3.083680 4.805662 6.998331 - 45 H 6.537436 5.538039 4.186753 5.843320 6.147488 - 46 H 5.361705 4.656335 3.052855 4.482733 5.969511 - 47 H 6.039890 4.768007 5.581644 6.273225 4.314287 - 48 H 5.200061 3.246676 4.437772 4.790800 4.701257 - 49 H 4.396469 4.287113 5.097860 5.443106 3.030402 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784691 0.000000 - 18 O 4.194159 3.583077 0.000000 - 19 O 4.867128 3.719881 2.631130 0.000000 - 20 C 5.060139 3.974620 1.431175 2.371053 0.000000 - 21 C 4.870607 3.456756 2.374385 1.430355 1.505756 - 22 C 4.762618 4.507932 1.432228 4.036962 2.386943 - 23 C 5.537459 4.283524 4.047309 1.431792 3.667041 - 24 H 6.050525 5.025873 2.065420 2.727997 1.094641 - 25 H 5.241536 4.107808 2.076254 3.315377 1.092005 - 26 H 5.865184 4.328524 3.319049 2.074671 2.139647 - 27 H 4.161937 2.562099 2.736183 2.066184 2.161670 - 28 H 4.738916 4.439928 2.070749 4.619473 2.680896 - 29 H 5.830900 5.489054 2.079887 4.390521 2.623289 - 30 H 4.508681 4.660433 2.041910 4.515139 3.302664 - 31 H 5.112278 3.744944 4.433791 2.081138 4.084954 - 32 H 5.826488 4.832343 4.530396 2.041380 4.399672 - 33 H 6.501184 5.120732 4.596153 2.067923 3.908707 - 34 O 6.049784 5.707916 3.123615 3.043524 3.692654 - 35 O 4.436531 4.866471 3.085532 4.162703 4.391748 - 36 C 6.516887 6.475861 3.605335 4.324357 4.426007 - 37 C 5.865121 6.221854 3.951413 4.862385 5.100169 - 38 C 7.150341 6.521827 3.813946 3.220904 3.868858 - 39 C 4.078987 5.020130 4.075374 5.242954 5.465235 - 40 H 6.610369 6.509435 3.257410 4.514388 4.025374 - 41 H 7.556403 7.512316 4.637634 5.103423 5.324901 - 42 H 6.344445 6.868682 4.498471 5.799287 5.706455 - 43 H 6.257763 6.682147 4.795572 5.253082 5.893305 - 44 H 8.021464 7.486517 4.848116 4.178048 4.957206 - 45 H 7.472959 6.779372 3.683229 3.589634 3.559765 - 46 H 6.999305 6.161516 3.900209 2.570466 3.702857 - 47 H 4.679607 5.718880 4.498181 6.055775 5.922461 - 48 H 4.641477 5.639618 4.957307 5.719724 6.289881 - 49 H 3.027900 4.138450 3.905854 5.054228 5.268443 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.675814 0.000000 - 23 C 2.387780 5.463502 0.000000 - 24 H 2.158405 2.718901 3.952567 0.000000 - 25 H 2.137997 2.570397 4.502468 1.780016 0.000000 - 26 H 1.092374 4.506361 2.547046 2.426091 2.548389 - 27 H 1.095141 3.987807 2.748656 3.070470 2.428219 - 28 H 3.958528 1.091037 6.005857 3.186699 2.403582 - 29 H 4.052334 1.092594 5.810207 2.499999 2.838835 - 30 H 4.412713 1.087632 5.906822 3.646761 3.588577 - 31 H 2.657874 5.863250 1.092345 4.593800 4.753832 - 32 H 3.303635 5.903108 1.087192 4.588999 5.336697 - 33 H 2.646618 5.961886 1.090698 3.990919 4.673993 - 34 O 3.990515 3.785164 3.974531 3.421278 4.729594 - 35 O 4.857185 3.295751 5.232916 4.653758 5.160464 - 36 C 5.074950 3.730626 5.368927 4.100671 5.326779 - 37 C 5.667166 3.991381 5.874149 5.063492 5.938776 - 38 C 4.075119 4.519888 3.930010 3.265970 4.896501 - 39 C 5.872345 4.119337 6.218753 5.886287 6.096895 - 40 H 4.965824 3.050816 5.722909 3.618484 4.787328 - 41 H 5.929212 4.730221 6.004465 4.851427 6.238551 - 42 H 6.461166 4.188826 6.891300 5.647419 6.428198 - 43 H 6.251971 5.008534 6.052946 5.862985 6.799831 - 44 H 5.125512 5.460356 4.684625 4.312167 5.975356 - 45 H 4.080199 4.165329 4.476065 2.726224 4.465640 - 46 H 3.523161 4.877899 3.007010 3.207008 4.747762 - 47 H 6.546416 4.182964 7.137842 6.289357 6.446662 - 48 H 6.538279 5.133892 6.514236 6.667728 7.005338 - 49 H 5.552581 4.073764 5.992345 5.875358 5.798535 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778955 0.000000 - 28 H 4.727836 4.064761 0.000000 - 29 H 4.708059 4.588562 1.785308 0.000000 - 30 H 5.342007 4.640925 1.783116 1.786280 0.000000 - 31 H 2.850736 2.569782 6.263425 6.363063 6.284712 - 32 H 3.558275 3.687743 6.575951 6.224190 6.191407 - 33 H 2.339023 3.177421 6.471439 6.159609 6.537637 - 34 O 4.623856 4.757885 4.832344 3.705029 3.794212 - 35 O 5.842154 5.140460 4.202376 3.756845 2.606489 - 36 C 5.765470 5.792485 4.820126 3.491497 3.475256 - 37 C 6.529949 6.156635 5.011631 4.082193 3.352876 - 38 C 4.379141 5.039572 5.499290 4.193325 4.795359 - 39 C 6.921087 5.935038 4.814230 4.750935 3.216238 - 40 H 5.628798 5.702607 4.106287 2.590402 2.910341 - 41 H 6.512060 6.720728 5.812063 4.345934 4.491810 - 42 H 7.336335 6.925096 5.137051 4.202243 3.400364 - 43 H 7.090943 6.721315 6.022914 5.134362 4.374853 - 44 H 5.374070 6.080854 6.475729 5.067166 5.629007 - 45 H 4.291220 5.108975 5.083423 3.618475 4.595546 - 46 H 3.686029 4.488441 5.762447 4.691651 5.265266 - 47 H 7.589931 6.630316 4.803660 4.734462 3.141470 - 48 H 7.560016 6.612295 5.874850 5.706958 4.266006 - 49 H 6.635756 5.422403 4.585472 4.901965 3.262294 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783863 0.000000 - 33 H 1.784165 1.785180 0.000000 - 34 O 4.844792 3.731065 4.455773 0.000000 - 35 O 5.685374 5.052308 6.066135 2.618589 0.000000 - 36 C 6.187838 5.133247 5.860289 1.430688 2.379303 - 37 C 6.515813 5.553963 6.577291 2.376411 1.430487 - 38 C 4.961936 3.745769 4.055549 1.432487 4.037844 - 39 C 6.484793 6.011782 7.152749 4.020823 1.433757 - 40 H 6.520948 5.681901 6.136664 2.065427 2.763414 - 41 H 6.902916 5.654352 6.396570 2.074122 3.316964 - 42 H 7.512795 6.623626 7.577920 3.314003 2.073207 - 43 H 6.687390 5.544925 6.789724 2.766641 2.060108 - 44 H 5.738493 4.306515 4.758772 2.070030 4.589600 - 45 H 5.481301 4.516908 4.471461 2.078447 4.430913 - 46 H 4.081601 2.859334 3.018871 2.042973 4.511264 - 47 H 7.433753 6.986335 8.025922 4.613449 2.072243 - 48 H 6.779817 6.134051 7.478043 4.349625 2.072310 - 49 H 6.084493 5.898053 6.977275 4.499304 2.043210 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.507653 0.000000 - 38 C 2.388123 3.672823 0.000000 - 39 C 3.684200 2.385526 5.450094 0.000000 - 40 H 1.094378 2.161919 2.744063 4.028533 0.000000 - 41 H 1.091845 2.139524 2.549210 4.505346 1.778093 - 42 H 2.137935 1.092537 4.504071 2.584937 2.409697 - 43 H 2.167834 1.093673 3.989753 2.682796 3.072252 - 44 H 2.670169 3.929186 1.091256 5.946997 3.204149 - 45 H 2.632545 4.068347 1.092798 5.863441 2.539566 - 46 H 3.304214 4.411072 1.087164 5.877188 3.670589 - 47 H 3.972215 2.660656 6.008387 1.090593 4.119457 - 48 H 4.045159 2.626934 5.766201 1.092554 4.613970 - 49 H 4.419866 3.302280 5.892452 1.087221 4.678284 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.565874 0.000000 - 43 H 2.420613 1.777036 0.000000 - 44 H 2.370904 4.709469 4.028300 0.000000 - 45 H 2.816718 4.720455 4.600971 1.786083 0.000000 - 46 H 3.569587 5.338832 4.651445 1.784979 1.785144 - 47 H 4.732622 2.390548 3.112126 6.477649 6.278910 - 48 H 4.688529 2.890270 2.458190 6.107909 6.331753 - 49 H 5.340602 3.589806 3.629930 6.518281 6.291430 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.564010 0.000000 - 48 H 6.173046 1.786824 0.000000 - 49 H 6.159604 1.786126 1.787337 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3646430 0.3633185 0.3172906 - Leave Link 202 at Wed May 18 20:55:06 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2038.6387530566 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2905 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.23D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 194 - GePol: Fraction of low-weight points (<1% of avg) = 6.68% - GePol: Cavity surface area = 369.534 Ang**2 - GePol: Cavity volume = 452.176 Ang**3 - Leave Link 301 at Wed May 18 20:55:06 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50977 LenP2D= 108246. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 20:55:08 2022, MaxMem= 6039797760 cpu: 38.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 20:55:08 2022, MaxMem= 6039797760 cpu: 4.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.097798 0.068634 0.044841 - Rot= 1.000000 0.000181 -0.000154 0.000588 Ang= 0.07 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.080752 -0.055552 -0.039609 - Rot= 1.000000 -0.000190 0.000106 -0.000503 Ang= -0.06 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 5.17D-01 - Max alpha theta= 1.553 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 20:55:10 2022, MaxMem= 6039797760 cpu: 36.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25317075. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. - Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2877 1173. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1309. - Iteration 1 A^-1*A deviation from orthogonality is 7.22D-15 for 2815 2796. - E= -1126.64263046252 - DIIS: error= 4.75D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64263046252 IErMin= 1 ErrMin= 4.75D-05 - ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 34.093 Goal= None Shift= 0.000 - RMSDP=5.42D-06 MaxDP=4.37D-04 OVMax= 1.65D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.42D-06 CP: 1.00D+00 - E= -1126.64263176497 Delta-E= -0.000001302449 Rises=F Damp=F - DIIS: error= 9.60D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64263176497 IErMin= 2 ErrMin= 9.60D-06 - ErrMax= 9.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 2.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.666D-01 0.933D+00 - Coeff: 0.666D-01 0.933D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=8.74D-07 MaxDP=5.95D-05 DE=-1.30D-06 OVMax= 6.30D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.03D-07 CP: 1.00D+00 1.10D+00 - E= -1126.64263182291 Delta-E= -0.000000057943 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64263182291 IErMin= 2 ErrMin= 9.60D-06 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-01 0.468D+00 0.553D+00 - Coeff: -0.211D-01 0.468D+00 0.553D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.85D-07 MaxDP=2.62D-05 DE=-5.79D-08 OVMax= 2.81D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.04D-07 CP: 1.00D+00 1.12D+00 7.98D-01 - E= -1126.64263190455 Delta-E= -0.000000081636 Rises=F Damp=F - DIIS: error= 1.18D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64263190455 IErMin= 4 ErrMin= 1.18D-06 - ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.22D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.925D-02 0.774D-01 0.146D+00 0.786D+00 - Coeff: -0.925D-02 0.774D-01 0.146D+00 0.786D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=8.58D-08 MaxDP=3.19D-06 DE=-8.16D-08 OVMax= 6.53D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.24D-08 CP: 1.00D+00 1.13D+00 8.40D-01 1.14D+00 - E= -1126.64263190664 Delta-E= -0.000000002090 Rises=F Damp=F - DIIS: error= 3.64D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64263190664 IErMin= 5 ErrMin= 3.64D-07 - ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.26D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-03-0.441D-01-0.376D-01 0.216D+00 0.865D+00 - Coeff: 0.534D-03-0.441D-01-0.376D-01 0.216D+00 0.865D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.48D-08 MaxDP=1.83D-06 DE=-2.09D-09 OVMax= 3.62D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.00D-08 CP: 1.00D+00 1.13D+00 8.67D-01 1.29D+00 1.13D+00 - E= -1126.64263190698 Delta-E= -0.000000000346 Rises=F Damp=F - DIIS: error= 8.56D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64263190698 IErMin= 6 ErrMin= 8.56D-08 - ErrMax= 8.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 2.94D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.698D-03-0.162D-01-0.184D-01-0.651D-03 0.213D+00 0.821D+00 - Coeff: 0.698D-03-0.162D-01-0.184D-01-0.651D-03 0.213D+00 0.821D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=4.89D-07 DE=-3.46D-10 OVMax= 9.39D-07 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.46D-09 CP: 1.00D+00 1.13D+00 8.73D-01 1.31D+00 1.23D+00 - CP: 1.15D+00 - E= -1126.64263190701 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 2.62D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64263190701 IErMin= 7 ErrMin= 2.62D-08 - ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.72D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.113D-03 0.107D-05-0.970D-03-0.173D-01-0.276D-01 0.172D+00 - Coeff-Com: 0.874D+00 - Coeff: 0.113D-03 0.107D-05-0.970D-03-0.173D-01-0.276D-01 0.172D+00 - Coeff: 0.874D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.90D-09 MaxDP=2.03D-07 DE=-2.41D-11 OVMax= 3.85D-07 - - Error on total polarization charges = 0.03898 - SCF Done: E(RwB97X) = -1126.64263191 A.U. after 7 cycles - NFock= 7 Conv=0.39D-08 -V/T= 2.0043 - KE= 1.121846702057D+03 PE=-6.678944108418D+03 EE= 2.391816021398D+03 - Leave Link 502 at Wed May 18 21:00:00 2022, MaxMem= 6039797760 cpu: 8084.3 elap: 290.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50977 LenP2D= 108246. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 204 - Leave Link 701 at Wed May 18 21:00:05 2022, MaxMem= 6039797760 cpu: 136.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:00:05 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 21:03:18 2022, MaxMem= 6039797760 cpu: 5389.8 elap: 192.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45075908D+02 1.59078618D+02 8.86442059D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000202193 0.000325242 -0.000727723 - 2 8 0.001038523 0.000033920 -0.000422149 - 3 8 0.001650145 -0.001492286 -0.000446965 - 4 6 0.001432153 0.003000168 -0.005731910 - 5 6 -0.000730294 0.000231098 -0.000273787 - 6 6 -0.002071036 -0.002113646 0.003112349 - 7 6 -0.000216940 0.000111029 0.000385409 - 8 1 -0.002061981 -0.002117361 0.005773248 - 9 1 -0.000215040 -0.000076205 -0.000394861 - 10 1 -0.000183879 0.000310367 -0.000375100 - 11 1 -0.000109408 -0.000019641 0.000489385 - 12 1 0.002844269 0.001520386 -0.002063553 - 13 1 -0.000121293 0.000111588 0.000065929 - 14 1 0.000162557 0.000417579 -0.000290247 - 15 1 -0.000059937 0.000023521 0.000094243 - 16 1 0.000080800 0.000022584 -0.000127092 - 17 1 0.000252336 -0.000137939 0.000020080 - 18 8 -0.000235801 -0.000181516 -0.000088430 - 19 8 -0.000088569 -0.000097518 0.000361528 - 20 6 -0.000226408 -0.000361975 -0.000090347 - 21 6 0.000566917 0.000495119 0.000155930 - 22 6 0.000061195 0.000545284 0.000131993 - 23 6 -0.000364866 -0.000223668 -0.000183814 - 24 1 -0.000059902 0.000076242 -0.000131488 - 25 1 0.000165350 0.000020089 -0.000037916 - 26 1 -0.000001166 -0.000150333 -0.000240929 - 27 1 -0.000143443 -0.000163316 -0.000114392 - 28 1 -0.000036733 -0.000075860 0.000032728 - 29 1 -0.000214274 -0.000042141 0.000035136 - 30 1 -0.000068500 -0.000129717 0.000160576 - 31 1 0.000226245 0.000205386 -0.000052398 - 32 1 0.000050370 -0.000063444 0.000069158 - 33 1 0.000074224 0.000105132 -0.000100565 - 34 8 -0.000254014 -0.000112636 0.000110459 - 35 8 0.001030989 -0.000865872 0.000855598 - 36 6 0.000079479 0.000773703 0.000315495 - 37 6 0.000788872 0.000739308 -0.000782074 - 38 6 0.000306445 -0.000662116 -0.000362893 - 39 6 -0.001262262 -0.000687667 0.000010031 - 40 1 -0.000362079 -0.000014862 0.000339030 - 41 1 0.000099828 0.000050112 0.000027411 - 42 1 -0.000319907 0.000032190 -0.000161955 - 43 1 0.000482954 -0.000094166 -0.000969704 - 44 1 0.000174979 0.000101806 0.000125803 - 45 1 -0.000147373 0.000291453 0.000220754 - 46 1 0.000187355 0.000097168 -0.000033496 - 47 1 0.000130488 0.000001601 0.000057546 - 48 1 -0.001996863 0.000431051 0.001120846 - 49 1 -0.000132310 -0.000189241 0.000133125 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005773248 RMS 0.000994514 - Leave Link 716 at Wed May 18 21:03:18 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006437542 RMS 0.000660949 - Search for a local minimum. - Step number 14 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .66095D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 2 1 5 7 8 - 4 10 9 12 11 - 13 14 - ITU= 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Eigenvalues --- 0.00000 0.00002 0.00032 0.00040 0.00069 - Eigenvalues --- 0.00197 0.00225 0.00269 0.00361 0.00385 - Eigenvalues --- 0.00447 0.00612 0.00631 0.00740 0.00975 - Eigenvalues --- 0.01106 0.01224 0.01736 0.01936 0.02188 - Eigenvalues --- 0.02484 0.02525 0.02922 0.03026 0.03398 - Eigenvalues --- 0.03582 0.03919 0.04217 0.04309 0.04542 - Eigenvalues --- 0.04651 0.04712 0.04898 0.05115 0.05270 - Eigenvalues --- 0.05490 0.05659 0.05810 0.06095 0.06123 - Eigenvalues --- 0.06209 0.06226 0.06279 0.06324 0.06357 - Eigenvalues --- 0.06384 0.06474 0.06570 0.06587 0.06651 - Eigenvalues --- 0.06978 0.07196 0.07561 0.07914 0.08082 - Eigenvalues --- 0.08299 0.08338 0.08608 0.08772 0.08928 - Eigenvalues --- 0.09157 0.09847 0.10876 0.11414 0.11679 - Eigenvalues --- 0.11855 0.12147 0.12628 0.12885 0.13283 - Eigenvalues --- 0.13408 0.13566 0.13590 0.13969 0.15067 - Eigenvalues --- 0.15972 0.17032 0.17705 0.17912 0.18319 - Eigenvalues --- 0.18720 0.18762 0.18931 0.19074 0.19146 - Eigenvalues --- 0.19310 0.19550 0.19848 0.20100 0.20790 - Eigenvalues --- 0.22350 0.24428 0.25073 0.27564 0.27796 - Eigenvalues --- 0.28243 0.28287 0.30522 0.31011 0.31341 - Eigenvalues --- 0.32054 0.32353 0.32940 0.33802 0.33948 - Eigenvalues --- 0.33997 0.34029 0.34114 0.34220 0.34244 - Eigenvalues --- 0.34330 0.34350 0.34423 0.34466 0.34527 - Eigenvalues --- 0.34640 0.34651 0.34696 0.34818 0.35081 - Eigenvalues --- 0.35152 0.35359 0.35419 0.35532 0.35700 - Eigenvalues --- 0.35766 0.35846 0.36014 0.36158 0.36261 - Eigenvalues --- 0.37002 0.37369 0.37684 0.37971 0.38146 - Eigenvalues --- 0.80921 1.15848 4.72139 6.81522 19.31343 - Eigenvalues --- 78.46165 - Eigenvalue 1 is 4.91D-08 Eigenvector: - D58 D55 D134 D135 D59 - 1 -0.29078 -0.25759 0.22947 0.22191 -0.20678 - D60 D41 D133 D56 D57 - 1 -0.18788 0.18761 0.18290 -0.17359 -0.15469 - Eigenvalue 2 is 1.97D-05 Eigenvector: - D55 D58 D57 D134 D60 - 1 0.33360 0.32781 0.20007 0.19876 0.19428 - D56 D59 D135 D133 A4 - 1 0.19223 0.18644 0.18595 0.17831 0.16243 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 - RFO step: Lambda=-1.26772217D-03. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -3.68D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.4361563185D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 1.88D-02 Info= 0 Equed=N FErr= 7.70D-14 BErr= 1.43D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.59118 0.40882 - Iteration 1 RMS(Cart)= 0.08324520 RMS(Int)= 0.00516560 - Iteration 2 RMS(Cart)= 0.00687544 RMS(Int)= 0.00131460 - Iteration 3 RMS(Cart)= 0.00004438 RMS(Int)= 0.00131418 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00131418 - ITry= 1 IFail=0 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.98287 -0.00061 -0.00525 -0.03943 -0.04450 3.93838 - R2 3.95412 0.00023 0.01031 -0.08577 -0.07532 3.87880 - R3 3.97924 -0.00026 -0.00284 -0.02522 -0.02816 3.95108 - R4 3.95402 -0.00006 0.00286 0.06367 0.06652 4.02054 - R5 3.95162 -0.00017 0.00132 -0.05104 -0.05025 3.90137 - R6 3.96106 -0.00191 0.00529 0.02097 0.02654 3.98760 - R7 2.70209 -0.00045 -0.00122 0.01329 0.01192 2.71402 - R8 2.70639 -0.00113 0.00034 -0.01309 -0.01274 2.69364 - R9 2.69737 0.00159 0.00049 0.00937 0.00963 2.70700 - R10 2.70543 0.00021 -0.00058 0.00870 0.00812 2.71356 - R11 2.84543 0.00003 -0.00148 0.01643 0.01486 2.86030 - R12 2.08834 -0.00644 0.00119 -0.05324 -0.05205 2.03629 - R13 2.06483 -0.00002 -0.00001 -0.00255 -0.00256 2.06227 - R14 2.06304 0.00014 -0.00020 0.00251 0.00231 2.06535 - R15 2.06740 0.00048 0.00013 0.00013 0.00027 2.06766 - R16 2.05723 0.00317 0.00105 -0.00787 -0.00681 2.05042 - R17 2.05496 -0.00004 -0.00050 -0.00104 -0.00154 2.05342 - R18 2.06086 0.00007 0.00029 0.00405 0.00435 2.06520 - R19 2.05475 -0.00008 -0.00040 0.00426 0.00386 2.05861 - R20 2.06118 0.00011 -0.00012 0.00004 -0.00008 2.06110 - R21 2.06449 -0.00004 0.00019 -0.00174 -0.00155 2.06295 - R22 2.70453 -0.00025 -0.00002 0.00561 0.00568 2.71021 - R23 2.70652 -0.00053 0.00014 0.00332 0.00346 2.70998 - R24 2.70298 0.00005 -0.00023 -0.00471 -0.00470 2.69828 - R25 2.70569 -0.00010 -0.00006 -0.00229 -0.00235 2.70335 - R26 2.84547 -0.00008 -0.00020 0.00443 0.00408 2.84954 - R27 2.06857 0.00000 -0.00024 0.00155 0.00131 2.06988 - R28 2.06359 0.00011 -0.00001 -0.00114 -0.00115 2.06244 - R29 2.06429 -0.00010 -0.00002 0.00151 0.00149 2.06577 - R30 2.06952 -0.00023 -0.00036 0.00229 0.00193 2.07145 - R31 2.06176 0.00000 0.00016 -0.00143 -0.00127 2.06049 - R32 2.06470 0.00010 0.00009 0.00124 0.00133 2.06603 - R33 2.05533 -0.00022 0.00064 -0.00110 -0.00046 2.05487 - R34 2.06423 0.00021 -0.00003 0.00094 0.00091 2.06514 - R35 2.05450 -0.00010 -0.00016 0.00138 0.00123 2.05572 - R36 2.06112 -0.00017 -0.00004 0.00026 0.00022 2.06134 - R37 2.70361 0.00015 -0.00110 0.00891 0.00822 2.71183 - R38 2.70701 -0.00023 -0.00000 0.00272 0.00272 2.70973 - R39 2.70323 -0.00030 -0.00085 -0.01867 -0.01838 2.68485 - R40 2.70941 -0.00280 0.00050 -0.00683 -0.00633 2.70307 - R41 2.84905 0.00055 -0.00091 0.00963 0.00760 2.85665 - R42 2.06807 -0.00014 0.00014 -0.00108 -0.00095 2.06713 - R43 2.06329 -0.00011 -0.00025 0.00154 0.00130 2.06458 - R44 2.06460 -0.00009 -0.00017 0.00011 -0.00006 2.06454 - R45 2.06674 0.00001 -0.00149 0.00814 0.00665 2.07339 - R46 2.06217 -0.00023 -0.00018 0.00228 0.00210 2.06427 - R47 2.06509 -0.00028 -0.00023 0.00105 0.00082 2.06591 - R48 2.05444 -0.00004 -0.00039 0.00282 0.00243 2.05687 - R49 2.06092 0.00006 -0.00019 0.00191 0.00172 2.06264 - R50 2.06463 0.00082 0.00234 0.01493 0.01728 2.08190 - R51 2.05455 -0.00006 0.00043 -0.00057 -0.00015 2.05440 - A1 1.35174 -0.00008 -0.00553 0.05053 0.04553 1.39727 - A2 1.62856 0.00059 -0.00530 -0.07012 -0.07691 1.55165 - A3 1.65279 0.00019 0.00129 -0.09725 -0.09628 1.55650 - A4 1.67786 -0.00117 0.00374 0.02502 0.02922 1.70708 - A5 1.62442 0.00000 -0.00360 0.02679 0.02309 1.64752 - A6 1.68267 0.00021 -0.00396 0.01731 0.01342 1.69609 - A7 1.63974 -0.00021 0.01268 -0.01544 -0.00298 1.63676 - A8 1.35472 -0.00005 -0.00034 -0.00540 -0.00557 1.34915 - A9 1.67890 -0.00012 0.00650 0.02904 0.03268 1.71158 - A10 1.64936 0.00066 0.00483 0.04017 0.04455 1.69391 - A11 1.62937 0.00029 -0.00879 -0.03282 -0.04444 1.58493 - A12 1.35123 -0.00041 0.00019 0.03398 0.03478 1.38601 - A13 1.98490 0.00087 0.00746 -0.04270 -0.03520 1.94970 - A14 2.18752 -0.00026 -0.00945 0.10824 0.09863 2.28615 - A15 1.96900 -0.00082 0.00608 -0.06302 -0.05612 1.91288 - A16 1.98164 -0.00047 0.00164 -0.00974 -0.00865 1.97299 - A17 2.22827 0.00019 0.00067 -0.02489 -0.02389 2.20438 - A18 1.97593 0.00032 -0.00328 0.02802 0.02479 2.00072 - A19 1.88705 -0.00044 -0.00520 0.03606 0.03020 1.91725 - A20 1.90107 0.00021 0.00222 -0.03441 -0.03220 1.86887 - A21 1.91769 -0.00002 0.00038 -0.00122 -0.00040 1.91729 - A22 1.94524 -0.00041 0.00095 -0.01107 -0.00937 1.93587 - A23 1.91331 0.00061 0.00215 -0.00779 -0.00591 1.90740 - A24 1.89942 0.00005 -0.00050 0.01814 0.01750 1.91692 - A25 1.87831 -0.00000 -0.00117 0.00506 0.00372 1.88202 - A26 1.91939 0.00023 0.00109 -0.00733 -0.00586 1.91354 - A27 1.90449 -0.00004 -0.00057 0.01093 0.01010 1.91459 - A28 1.91647 -0.00058 0.00111 -0.00353 -0.00237 1.91410 - A29 1.94740 0.00031 -0.00064 -0.00437 -0.00501 1.94240 - A30 1.89775 0.00008 0.00019 -0.00077 -0.00061 1.89714 - A31 1.93303 -0.00333 0.00690 -0.07326 -0.06720 1.86583 - A32 1.87152 0.00083 0.00200 0.01773 0.01991 1.89143 - A33 1.91250 0.00054 -0.00290 -0.00322 -0.00726 1.90524 - A34 1.91088 0.00120 0.00243 0.08910 0.09207 2.00295 - A35 1.91988 0.00062 -0.00812 -0.03354 -0.04409 1.87580 - A36 1.91543 0.00016 -0.00014 0.00516 0.00485 1.92028 - A37 1.87600 -0.00007 -0.00015 -0.00010 -0.00025 1.87575 - A38 1.91089 -0.00011 0.00023 0.00098 0.00121 1.91210 - A39 1.92082 0.00043 0.00008 -0.00236 -0.00229 1.91853 - A40 1.92040 -0.00001 0.00029 0.00157 0.00186 1.92225 - A41 1.92143 -0.00020 -0.00012 -0.00325 -0.00338 1.91805 - A42 1.91398 -0.00003 -0.00032 0.00310 0.00278 1.91676 - A43 1.98454 0.00016 0.00097 0.01077 0.01151 1.99605 - A44 2.23004 0.00005 -0.00129 -0.02347 -0.02444 2.20560 - A45 1.97120 -0.00022 0.00008 0.00573 0.00554 1.97674 - A46 1.97342 -0.00009 0.00012 -0.00737 -0.00753 1.96590 - A47 2.22327 -0.00029 0.00038 0.01531 0.01572 2.23899 - A48 1.97358 0.00035 -0.00020 0.00417 0.00380 1.97739 - A49 1.88258 -0.00014 0.00019 0.00259 0.00315 1.88574 - A50 1.90220 0.00001 -0.00025 -0.00004 -0.00039 1.90181 - A51 1.92022 -0.00005 -0.00012 -0.00162 -0.00188 1.91834 - A52 1.94115 0.00010 -0.00027 -0.00532 -0.00594 1.93521 - A53 1.91549 0.00004 0.00014 0.00347 0.00377 1.91927 - A54 1.90215 0.00004 0.00029 0.00088 0.00123 1.90337 - A55 1.87949 0.00001 -0.00010 -0.00342 -0.00347 1.87601 - A56 1.91859 -0.00002 0.00018 -0.00006 0.00007 1.91866 - A57 1.90373 0.00004 -0.00023 0.00419 0.00395 1.90768 - A58 1.91739 -0.00013 -0.00036 -0.00458 -0.00497 1.91242 - A59 1.94521 0.00002 0.00048 0.00424 0.00472 1.94994 - A60 1.89937 0.00008 0.00003 -0.00033 -0.00029 1.89907 - A61 1.91220 0.00005 -0.00044 0.00052 0.00007 1.91228 - A62 1.92343 -0.00032 -0.00035 -0.00204 -0.00239 1.92103 - A63 1.87567 0.00007 0.00034 -0.00160 -0.00127 1.87440 - A64 1.91441 0.00008 0.00004 -0.00087 -0.00083 1.91358 - A65 1.91739 0.00005 0.00091 0.00428 0.00519 1.92258 - A66 1.92041 0.00008 -0.00048 -0.00026 -0.00075 1.91966 - A67 1.92601 -0.00027 0.00010 0.00000 0.00010 1.92611 - A68 1.87591 0.00001 0.00011 -0.00290 -0.00278 1.87313 - A69 1.90912 0.00009 0.00008 0.00130 0.00137 1.91050 - A70 1.91745 0.00002 -0.00017 0.00376 0.00359 1.92103 - A71 1.91336 0.00014 0.00029 -0.00148 -0.00119 1.91217 - A72 1.92171 -0.00001 -0.00042 -0.00069 -0.00111 1.92061 - A73 1.97879 -0.00016 -0.00069 -0.02950 -0.03047 1.94832 - A74 2.21819 -0.00042 0.00354 0.03380 0.03755 2.25573 - A75 1.97293 0.00055 -0.00225 0.01156 0.00886 1.98180 - A76 2.00590 0.00165 -0.00313 -0.04617 -0.05305 1.95285 - A77 2.21794 -0.00214 -0.00628 -0.06959 -0.07869 2.13925 - A78 1.96852 0.00015 0.00433 0.03755 0.02746 1.99599 - A79 1.88358 0.00022 0.00041 0.01555 0.01353 1.89711 - A80 1.90307 -0.00051 0.00061 0.00348 0.00594 1.90902 - A81 1.91797 0.00011 -0.00028 -0.00633 -0.00704 1.91093 - A82 1.94402 0.00055 -0.00006 0.00231 0.00247 1.94649 - A83 1.91547 -0.00037 -0.00072 -0.01662 -0.01638 1.89909 - A84 1.89966 0.00000 0.00004 0.00162 0.00132 1.90098 - A85 1.88712 -0.00149 0.00019 -0.00441 -0.00242 1.88470 - A86 1.91619 0.00056 0.00005 0.01815 0.01637 1.93255 - A87 1.89665 0.00061 -0.00169 -0.03861 -0.03962 1.85703 - A88 1.91257 0.00069 0.00104 0.00663 0.00903 1.92159 - A89 1.95313 0.00026 -0.00154 0.01016 0.00575 1.95889 - A90 1.89802 -0.00062 0.00191 0.00806 0.01023 1.90825 - A91 1.91064 0.00001 -0.00072 -0.00237 -0.00309 1.90755 - A92 1.92085 0.00023 -0.00015 0.00056 0.00041 1.92126 - A93 1.87730 -0.00037 0.00048 0.00154 0.00202 1.87932 - A94 1.91510 0.00009 0.00019 -0.00065 -0.00046 1.91464 - A95 1.92069 0.00012 0.00021 -0.00156 -0.00134 1.91935 - A96 1.91893 -0.00008 -0.00003 0.00249 0.00246 1.92140 - A97 1.91291 0.00082 0.00188 0.00468 0.00590 1.91881 - A98 1.91092 -0.00261 -0.00317 0.06417 0.06054 1.97146 - A99 1.87606 -0.00024 -0.00216 -0.01676 -0.01884 1.85722 - A100 1.91746 0.00137 0.00397 -0.00274 0.00016 1.91762 - A101 1.92333 0.00014 0.00069 -0.02070 -0.02013 1.90320 - A102 1.92269 0.00046 -0.00141 -0.02806 -0.02921 1.89348 - A103 2.97617 -0.00008 -0.00912 0.07731 0.06862 3.04479 - A104 3.00453 0.00011 -0.00424 -0.04672 -0.05076 2.95377 - A105 3.30643 -0.00058 -0.00156 -0.04510 -0.04770 3.25873 - A106 2.96450 0.00051 -0.00593 -0.07285 -0.07877 2.88573 - A107 2.97609 -0.00044 0.01224 0.01037 0.02047 2.99656 - A108 3.29053 0.00012 0.00867 0.01838 0.02521 3.31573 - D1 0.19627 -0.00019 0.00735 -0.02480 -0.01703 0.17924 - D2 2.74764 -0.00080 0.01779 -0.04693 -0.02873 2.71891 - D3 1.86894 -0.00011 0.00433 0.01001 0.01172 1.88066 - D4 -1.86288 -0.00072 0.01477 -0.01212 0.00002 -1.86286 - D5 -2.77982 0.00024 -0.00489 -0.03517 -0.03750 -2.81733 - D6 -0.22846 -0.00037 0.00555 -0.05729 -0.04920 -0.27766 - D7 -1.42159 -0.00023 -0.00434 -0.00837 -0.01349 -1.43508 - D8 1.12977 -0.00084 0.00609 -0.03050 -0.02518 1.10459 - D9 0.29379 0.00025 -0.00392 -0.00875 -0.01285 0.28094 - D10 2.93937 0.00042 -0.00709 -0.01611 -0.02318 2.91619 - D11 -2.67071 -0.00026 0.00201 0.06410 0.06593 -2.60479 - D12 -0.02513 -0.00009 -0.00116 0.05674 0.05559 0.03046 - D13 -1.31152 -0.00030 0.00120 0.06196 0.06335 -1.24817 - D14 1.33406 -0.00014 -0.00196 0.05460 0.05301 1.38707 - D15 1.95910 -0.00091 -0.00325 0.02270 0.01964 1.97874 - D16 -1.67851 -0.00074 -0.00642 0.01534 0.00930 -1.66920 - D17 1.86723 0.00028 -0.00185 0.01897 0.01662 1.88385 - D18 -1.77179 0.00019 -0.00231 0.00535 0.00239 -1.76940 - D19 0.19357 0.00007 0.00144 0.00717 0.00810 0.20167 - D20 2.83774 -0.00002 0.00098 -0.00645 -0.00613 2.83161 - D21 -1.41370 -0.00025 0.01194 0.04775 0.06188 -1.35182 - D22 1.23047 -0.00034 0.01148 0.03413 0.04765 1.27812 - D23 -2.77167 0.00011 0.01086 0.00808 0.01933 -2.75234 - D24 -0.12750 0.00002 0.01040 -0.00554 0.00510 -0.12241 - D25 -2.65729 0.00009 0.00729 -0.07189 -0.06284 -2.72013 - D26 -0.04801 0.00012 0.00788 -0.04526 -0.03577 -0.08378 - D27 -1.30067 0.00007 0.00109 -0.02759 -0.02606 -1.32673 - D28 1.30861 0.00011 0.00168 -0.00096 0.00101 1.30962 - D29 0.30070 0.00002 -0.00179 -0.00433 -0.00580 0.29490 - D30 2.90997 0.00006 -0.00119 0.02229 0.02127 2.93124 - D31 1.96943 -0.00016 0.00676 0.03227 0.03740 2.00683 - D32 -1.70448 -0.00012 0.00735 0.05890 0.06447 -1.64001 - D33 1.98362 -0.00098 0.00081 0.01020 0.00925 1.99287 - D34 -1.69083 -0.00089 0.00129 0.04536 0.04481 -1.64601 - D35 -1.30631 -0.00038 -0.00635 -0.07695 -0.08363 -1.38994 - D36 1.30242 -0.00029 -0.00587 -0.04178 -0.04807 1.25436 - D37 -2.66588 -0.00035 -0.00521 -0.06935 -0.07299 -2.73887 - D38 -0.05714 -0.00026 -0.00473 -0.03418 -0.03743 -0.09457 - D39 0.32118 0.00029 -0.00276 -0.03865 -0.04047 0.28070 - D40 2.92991 0.00038 -0.00229 -0.00349 -0.00491 2.92500 - D41 -1.47992 -0.00033 0.00426 0.15907 0.16138 -1.31854 - D42 1.18088 -0.00101 -0.00656 -0.02480 -0.02728 1.15361 - D43 -2.83744 -0.00017 0.00838 0.10847 0.11447 -2.72298 - D44 -0.17664 -0.00085 -0.00244 -0.07539 -0.07419 -0.25083 - D45 1.81558 -0.00021 0.01044 0.07984 0.08816 1.90374 - D46 -1.80680 -0.00088 -0.00038 -0.10402 -0.10050 -1.90730 - D47 0.15133 0.00008 0.00480 0.05677 0.06061 0.21194 - D48 2.81213 -0.00060 -0.00602 -0.12710 -0.12804 2.68409 - D49 -0.61478 0.00004 -0.00830 0.04377 0.03534 -0.57944 - D50 1.50172 -0.00060 -0.00897 0.03166 0.02249 1.52420 - D51 -2.70233 -0.00042 -0.00800 0.03221 0.02424 -2.67809 - D52 3.04184 0.00047 -0.01215 0.00402 -0.00876 3.03308 - D53 -1.12485 -0.00017 -0.01282 -0.00808 -0.02161 -1.14646 - D54 0.95429 0.00001 -0.01185 -0.00753 -0.01986 0.93443 - D55 -1.46924 -0.00027 -0.01750 -0.14828 -0.16411 -1.63335 - D56 0.61479 -0.00022 -0.00923 -0.07124 -0.08034 0.53446 - D57 2.69279 0.00075 -0.00986 -0.05658 -0.06698 2.62581 - D58 1.08669 -0.00040 -0.00670 -0.16506 -0.17092 0.91576 - D59 -3.11247 -0.00034 0.00157 -0.08802 -0.08715 3.08357 - D60 -1.03447 0.00063 0.00095 -0.07336 -0.07379 -1.10826 - D61 -0.69764 -0.00032 0.00086 0.03985 0.04069 -0.65695 - D62 -2.78475 0.00025 -0.00040 0.04527 0.04469 -2.74007 - D63 1.41824 0.00003 -0.00094 0.04395 0.04282 1.46105 - D64 2.86629 -0.00047 0.00262 0.06000 0.06283 2.92912 - D65 0.77917 0.00011 0.00136 0.06542 0.06683 0.84600 - D66 -1.30102 -0.00012 0.00082 0.06410 0.06496 -1.23606 - D67 0.47806 0.00001 0.00170 0.01098 0.01289 0.49095 - D68 2.56372 -0.00012 0.00209 0.01336 0.01566 2.57938 - D69 -1.61448 0.00004 0.00190 0.01632 0.01842 -1.59606 - D70 3.12498 -0.00001 -0.00030 -0.00512 -0.00563 3.11935 - D71 -1.07255 -0.00013 0.00009 -0.00275 -0.00286 -1.07541 - D72 1.03243 0.00003 -0.00011 0.00022 -0.00010 1.03234 - D73 0.83923 -0.00005 0.00156 -0.03691 -0.03603 0.80320 - D74 2.92820 -0.00010 0.00281 -0.04476 -0.04224 2.88596 - D75 -1.24958 -0.00019 0.00338 -0.05096 -0.04782 -1.29740 - D76 -1.24967 0.00023 0.00158 -0.01095 -0.00976 -1.25943 - D77 0.83931 0.00018 0.00283 -0.01880 -0.01597 0.82334 - D78 2.94471 0.00009 0.00340 -0.02500 -0.02155 2.92316 - D79 2.92954 0.00002 0.00015 -0.02135 -0.02170 2.90784 - D80 -1.26467 -0.00003 0.00140 -0.02919 -0.02791 -1.29259 - D81 0.84074 -0.00012 0.00197 -0.03540 -0.03350 0.80724 - D82 -0.61690 -0.00012 -0.00102 -0.01087 -0.01154 -0.62843 - D83 1.49265 -0.00007 -0.00138 -0.01578 -0.01706 1.47559 - D84 -2.70587 -0.00004 -0.00124 -0.01571 -0.01693 -2.72280 - D85 2.94668 -0.00010 -0.00018 0.00964 0.00999 2.95667 - D86 -1.22696 -0.00006 -0.00053 0.00473 0.00447 -1.22249 - D87 0.85770 -0.00003 -0.00040 0.00481 0.00460 0.86230 - D88 2.50523 0.00009 -0.00028 0.00968 0.00943 2.51467 - D89 -1.66995 0.00002 -0.00074 0.00765 0.00694 -1.66301 - D90 0.42264 -0.00004 -0.00132 0.00519 0.00391 0.42655 - D91 -1.13067 0.00009 -0.00052 -0.00260 -0.00316 -1.13382 - D92 0.97733 0.00002 -0.00098 -0.00463 -0.00565 0.97168 - D93 3.06993 -0.00004 -0.00156 -0.00709 -0.00868 3.06124 - D94 -0.70966 -0.00010 0.00217 0.00524 0.00725 -0.70241 - D95 -2.79814 0.00006 0.00256 0.01286 0.01528 -2.78286 - D96 1.40383 -0.00005 0.00256 0.01075 0.01318 1.41701 - D97 2.88570 0.00005 0.00149 -0.02164 -0.02005 2.86564 - D98 0.79722 0.00021 0.00189 -0.01403 -0.01203 0.78519 - D99 -1.28400 0.00010 0.00188 -0.01614 -0.01413 -1.29813 - D100 -1.56060 0.00016 0.00021 -0.02375 -0.02354 -1.58414 - D101 0.53004 0.00004 0.00013 -0.02095 -0.02082 0.50922 - D102 2.61623 0.00009 -0.00026 -0.02274 -0.02300 2.59323 - D103 1.04863 0.00009 0.00089 -0.00001 0.00088 1.04951 - D104 3.13927 -0.00003 0.00081 0.00278 0.00359 -3.14032 - D105 -1.05772 0.00002 0.00042 0.00099 0.00141 -1.05631 - D106 0.84972 0.00011 -0.00094 0.00454 0.00352 0.85324 - D107 2.93896 0.00001 -0.00099 -0.00020 -0.00127 2.93769 - D108 -1.23760 0.00004 -0.00089 -0.00093 -0.00191 -1.23951 - D109 -1.23529 0.00013 -0.00060 0.00610 0.00552 -1.22977 - D110 0.85394 0.00003 -0.00065 0.00136 0.00073 0.85467 - D111 2.96057 0.00006 -0.00054 0.00064 0.00009 2.96066 - D112 2.94169 -0.00002 -0.00089 0.00614 0.00534 2.94703 - D113 -1.25226 -0.00012 -0.00094 0.00140 0.00055 -1.25172 - D114 0.85436 -0.00009 -0.00084 0.00067 -0.00009 0.85427 - D115 -0.70442 -0.00055 -0.00011 0.00712 0.00691 -0.69751 - D116 1.40970 -0.00006 0.00042 0.02125 0.02178 1.43148 - D117 -2.79267 -0.00030 0.00067 0.02155 0.02276 -2.76991 - D118 2.89315 -0.00036 -0.00228 -0.03225 -0.03425 2.85890 - D119 -1.27592 0.00014 -0.00176 -0.01811 -0.01938 -1.29530 - D120 0.80490 -0.00011 -0.00150 -0.01781 -0.01840 0.78649 - D121 2.56672 -0.00002 0.00205 0.00829 0.00988 2.57660 - D122 -1.61024 0.00023 0.00175 0.00633 0.00761 -1.60263 - D123 0.48008 0.00005 0.00192 0.01060 0.01205 0.49214 - D124 -1.10625 -0.00011 0.00291 0.03295 0.03633 -1.06992 - D125 0.99998 0.00014 0.00261 0.03099 0.03407 1.03404 - D126 3.09030 -0.00004 0.00278 0.03526 0.03851 3.12881 - D127 -0.55917 0.00007 -0.00621 -0.06649 -0.07163 -0.63080 - D128 -2.64499 -0.00020 -0.00761 -0.08240 -0.09080 -2.73579 - D129 1.56431 -0.00014 -0.00895 -0.07974 -0.08880 1.47550 - D130 2.99417 0.00137 0.00588 0.11730 0.12809 3.12226 - D131 0.90835 0.00110 0.00448 0.10139 0.10892 1.01727 - D132 -1.16554 0.00116 0.00314 0.10406 0.11093 -1.05462 - D133 2.52482 0.00054 0.01054 0.16166 0.17210 2.69691 - D134 -1.65402 0.00111 0.01461 0.20115 0.21654 -1.43748 - D135 0.43445 0.00004 0.00992 0.19381 0.20383 0.63828 - D136 -1.08903 0.00023 -0.00185 -0.03742 -0.03989 -1.12893 - D137 1.01532 0.00081 0.00222 0.00207 0.00455 1.01987 - D138 3.10379 -0.00026 -0.00247 -0.00527 -0.00816 3.09562 - D139 0.80322 -0.00021 0.00528 0.05922 0.06653 0.86975 - D140 2.89132 -0.00002 0.00605 0.08238 0.09026 2.98159 - D141 -1.28502 -0.00016 0.00816 0.10367 0.11339 -1.17163 - D142 -1.28520 -0.00005 0.00430 0.04371 0.04893 -1.23627 - D143 0.80291 0.00014 0.00508 0.06687 0.07266 0.87557 - D144 2.90975 0.00000 0.00719 0.08816 0.09578 3.00553 - D145 2.89305 -0.00016 0.00477 0.05127 0.05653 2.94959 - D146 -1.30203 0.00003 0.00555 0.07443 0.08026 -1.22176 - D147 0.80481 -0.00011 0.00766 0.09572 0.10339 0.90820 - Item Value Threshold Converged? - Maximum Force 0.006438 0.000015 NO - RMS Force 0.000661 0.000010 NO - Maximum Displacement 0.353462 0.000060 NO - RMS Displacement 0.084536 0.000040 NO - Predicted change in Energy=-1.044157D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 21:03:18 2022, MaxMem= 6039797760 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.462989 42.073247 23.417401 - 2 8 0 37.091101 43.622392 23.169327 - 3 8 0 39.590772 43.654915 24.080333 - 4 6 0 37.705426 44.908918 23.342861 - 5 6 0 38.807369 44.817069 24.376438 - 6 6 0 35.963747 43.743453 22.305483 - 7 6 0 40.833217 43.572496 24.795521 - 8 1 0 38.100505 45.202822 22.384391 - 9 1 0 36.960028 45.633890 23.674149 - 10 1 0 39.437580 45.708377 24.322488 - 11 1 0 38.397744 44.737805 25.387929 - 12 1 0 36.306668 44.247710 21.408026 - 13 1 0 35.550487 42.752072 22.140770 - 14 1 0 35.217023 44.386353 22.778158 - 15 1 0 41.318507 42.642410 24.501997 - 16 1 0 41.462731 44.423603 24.532984 - 17 1 0 40.644086 43.569647 25.870673 - 18 8 0 39.739298 40.621351 24.214001 - 19 8 0 37.539204 41.607673 25.276554 - 20 6 0 39.214300 39.936201 25.359346 - 21 6 0 38.418518 40.926382 26.171796 - 22 6 0 40.710141 39.853063 23.490316 - 23 6 0 36.485560 42.309220 25.942990 - 24 1 0 38.579948 39.110167 25.020195 - 25 1 0 40.032524 39.534017 25.959269 - 26 1 0 37.838838 40.395111 26.931218 - 27 1 0 39.066763 41.657155 26.669112 - 28 1 0 41.588388 39.691850 24.116085 - 29 1 0 40.284391 38.889068 23.199202 - 30 1 0 40.980727 40.422644 22.604437 - 31 1 0 36.898291 43.062569 26.618556 - 32 1 0 35.879286 42.787186 25.176585 - 33 1 0 35.880282 41.601603 26.511136 - 34 8 0 37.168936 40.807900 22.424152 - 35 8 0 39.294033 42.112973 21.478196 - 36 6 0 37.716249 40.367282 21.172895 - 37 6 0 38.424470 41.530763 20.517232 - 38 6 0 36.177676 39.921039 22.959901 - 39 6 0 40.056516 43.220257 20.989730 - 40 1 0 38.398070 39.530341 21.349582 - 41 1 0 36.907469 40.033263 20.518731 - 42 1 0 38.986387 41.185646 19.646189 - 43 1 0 37.728120 42.321212 20.210451 - 44 1 0 35.339798 39.852580 22.262381 - 45 1 0 36.607960 38.928492 23.117600 - 46 1 0 35.839652 40.336795 23.907322 - 47 1 0 40.741632 42.884924 20.208994 - 48 1 0 39.427387 44.040549 20.608872 - 49 1 0 40.633799 43.591445 21.832845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.084099 0.000000 - 3 O 2.052571 2.660704 0.000000 - 4 C 2.936067 1.436196 2.381369 0.000000 - 5 C 2.926929 2.414528 1.432481 1.513604 0.000000 - 6 C 3.205022 1.425415 4.038965 2.338356 3.678001 - 7 C 3.124891 4.080494 1.435952 3.698557 2.414260 - 8 H 3.315531 2.032924 2.737359 1.077558 2.148654 - 9 H 3.873370 2.078016 3.316948 1.091309 2.138475 - 10 H 3.870812 3.344709 2.073359 2.144566 1.092935 - 11 H 3.314681 2.806004 2.075036 2.165845 1.094161 - 12 H 3.662732 2.026953 4.275275 2.477359 3.922901 - 13 H 3.251655 2.046675 4.571753 3.277311 4.457544 - 14 H 4.036755 2.061266 4.621725 2.604633 3.953555 - 15 H 3.107133 4.539530 2.046469 4.419843 3.324263 - 16 H 3.970787 4.648941 2.073646 3.971054 2.688917 - 17 H 3.607622 4.463603 2.078956 4.101122 2.676252 - 18 O 2.090822 4.136489 3.040138 4.824806 4.301038 - 19 O 2.127577 2.949626 3.135454 3.829492 3.566324 - 20 C 2.983720 4.784576 3.950499 5.574122 4.995456 - 21 C 2.983952 4.247979 3.632257 4.936797 4.302553 - 22 C 3.159782 5.235296 4.006892 5.883173 5.389537 - 23 C 3.216288 3.127988 3.862994 3.873909 3.759546 - 24 H 3.370826 5.099270 4.749720 6.099488 5.747597 - 25 H 3.920742 5.757652 4.550532 6.414869 5.649513 - 26 H 3.943681 5.012612 4.671524 5.767891 5.197948 - 27 H 3.333361 4.473689 3.311707 4.846766 3.912632 - 28 H 3.990906 6.047405 4.438202 6.549280 5.836928 - 29 H 3.674794 5.709847 4.895998 6.550595 6.221630 - 30 H 3.118398 5.068203 3.815471 5.603528 5.212912 - 31 H 3.697895 3.499679 3.747386 3.845861 3.427818 - 32 H 3.206238 2.489006 3.966087 3.346502 3.651620 - 33 H 4.057588 4.088687 4.888009 4.930259 4.843965 - 34 O 2.064514 2.912509 4.088241 4.236767 4.750718 - 35 O 2.110148 3.160883 3.039203 3.717251 3.993593 - 36 C 2.916461 3.869405 4.772375 5.033421 5.590513 - 37 C 2.950721 3.631307 4.309057 4.462414 5.083296 - 38 C 3.172375 3.818144 5.181353 5.230642 5.735240 - 39 C 3.122266 3.702167 3.155578 3.730472 3.947147 - 40 H 3.278179 4.665246 5.088384 5.777717 6.105643 - 41 H 3.870848 4.465560 5.744692 5.690734 6.432443 - 42 H 3.909452 4.684265 5.111184 5.400833 5.966116 - 43 H 3.299402 3.294512 4.497135 4.063094 4.974890 - 44 H 4.002469 4.254538 5.986107 5.685964 6.414003 - 45 H 3.663399 4.718982 5.671251 6.084461 6.410726 - 46 H 3.183895 3.592479 5.011063 4.970315 5.394466 - 47 H 4.018073 4.757500 4.111524 4.810013 4.984190 - 48 H 3.562046 3.491277 3.496634 3.345730 3.896403 - 49 H 3.086772 3.786536 2.478535 3.548416 3.362718 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.471860 0.000000 - 8 H 2.588768 3.992396 0.000000 - 9 H 2.537632 4.528621 1.774819 0.000000 - 10 H 4.471773 2.594909 2.408231 2.562061 0.000000 - 11 H 4.051487 2.764131 3.053822 2.409779 1.777198 - 12 H 1.085034 5.693917 2.254636 2.735634 4.519984 - 13 H 1.086624 5.968922 3.545154 3.555690 5.348750 - 14 H 1.092859 6.022769 3.022605 2.323191 4.684635 - 15 H 5.891555 1.089369 4.625527 5.350759 3.601426 - 16 H 5.971867 1.090686 4.065489 4.740963 2.407528 - 17 H 5.886116 1.091664 4.614241 4.760052 2.902878 - 18 O 5.257828 3.200638 5.198365 5.756851 5.097121 - 19 O 3.983828 3.865546 4.648092 4.371906 4.618424 - 20 C 5.864073 4.020129 6.150464 6.354943 5.868812 - 21 C 5.376818 3.837555 5.721321 5.525040 5.227419 - 22 C 6.250378 3.943716 6.054188 6.893120 6.049515 - 23 C 3.944715 4.670618 4.862572 4.052923 4.784842 - 24 H 5.973401 5.004007 6.655658 6.855286 6.690195 - 25 H 6.901047 4.278403 6.974798 7.202115 6.415274 - 26 H 6.010391 4.860379 6.622401 6.231020 6.131252 - 27 H 5.746530 3.209242 5.644842 5.405789 4.696440 - 28 H 7.164521 4.011401 6.747956 7.544857 6.392745 - 29 H 6.559859 4.978348 6.730288 7.534560 6.962891 - 30 H 6.023889 3.839815 5.585178 6.668388 5.768187 - 31 H 4.465375 4.366592 4.894298 3.909608 4.326686 - 32 H 3.027344 5.030244 4.308765 3.395444 4.682339 - 33 H 4.720382 5.599940 5.910008 5.047146 5.857486 - 34 O 3.175537 5.166560 4.492743 4.989621 5.724081 - 35 O 3.799167 3.937504 3.434075 4.760950 4.586669 - 36 C 3.968948 5.754330 4.999783 5.879227 6.435077 - 37 C 3.761515 5.317377 4.132222 5.380183 5.740978 - 38 C 3.883926 6.194894 5.650285 5.810241 6.780627 - 39 C 4.330784 3.900177 3.114743 4.756045 4.204890 - 40 H 4.958829 5.843241 5.773770 6.687667 6.934471 - 41 H 4.224761 6.799162 5.623910 6.428565 7.285393 - 42 H 4.769756 5.968539 4.941684 6.333835 6.521230 - 43 H 3.086250 5.677166 3.628825 4.853969 5.594997 - 44 H 3.940820 7.101565 6.021751 6.167802 7.438160 - 45 H 4.925281 6.498845 6.490955 6.737660 7.444820 - 46 H 3.766512 6.016174 5.577544 5.419301 6.478529 - 47 H 5.287771 4.638682 4.132864 5.819334 5.156867 - 48 H 3.868275 4.441110 2.502791 4.245294 4.070958 - 49 H 4.696369 2.969441 3.052593 4.588963 3.480038 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.522435 0.000000 - 13 H 4.753320 1.829113 0.000000 - 14 H 4.129335 1.756078 1.785592 0.000000 - 15 H 3.702218 6.104767 6.233576 6.575794 0.000000 - 16 H 3.197468 6.031691 6.593279 6.487655 1.787291 - 17 H 2.577535 6.260047 6.365952 6.299497 1.785466 - 18 O 4.485875 5.727734 5.136575 6.057051 2.580993 - 19 O 3.247648 4.842979 3.885587 4.399496 3.994215 - 20 C 4.870625 6.531185 5.631331 6.514953 3.533597 - 21 C 3.891250 6.179372 5.273321 5.808421 3.760708 - 22 C 5.727899 6.560445 6.070219 7.157670 3.028872 - 23 C 3.140472 4.935144 3.940477 3.992471 5.054192 - 24 H 5.642583 6.679066 5.543663 6.646363 4.499442 - 25 H 5.484373 7.537554 6.710102 7.540138 3.665993 - 26 H 4.642533 6.906209 5.808633 6.328652 4.802038 - 27 H 3.402855 6.481368 5.836859 6.116252 3.276807 - 28 H 6.104053 7.482381 7.051459 8.026376 2.987904 - 29 H 6.523626 6.909822 6.201042 7.488367 4.105393 - 30 H 5.748064 6.157058 5.926950 6.997247 2.939760 - 31 H 2.563048 5.376263 4.686528 4.396330 4.918808 - 32 H 3.192525 4.064213 3.053771 2.957766 5.482806 - 33 H 4.175521 5.764150 4.531274 4.704239 5.890180 - 34 O 5.073273 3.688944 2.545483 4.091529 4.990171 - 35 O 4.793651 3.672381 3.855073 4.845634 3.677250 - 36 C 6.110026 4.135206 3.363708 4.997593 5.406976 - 37 C 5.831768 3.558146 3.519552 4.853236 5.048719 - 38 C 5.833117 4.598374 3.013153 4.571096 6.017646 - 39 C 4.939496 3.910498 4.674225 5.289513 3.776578 - 40 H 6.589835 5.160518 4.371985 5.978356 5.305813 - 41 H 6.932728 4.348951 3.444464 5.187679 6.490864 - 42 H 6.777308 4.434095 4.525708 5.853363 5.580306 - 43 H 5.752791 2.676959 2.941744 4.142890 5.604589 - 44 H 6.556333 4.580603 2.909679 4.564669 6.967352 - 45 H 6.488901 5.595310 4.085610 5.642533 6.156216 - 46 H 5.301407 4.664745 3.006308 4.249894 5.973889 - 47 H 5.978992 4.792053 5.540523 6.275046 4.338372 - 48 H 4.938189 3.228072 4.363168 4.748952 4.548356 - 49 H 4.353471 4.397184 5.161340 5.555804 2.914423 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785730 0.000000 - 18 O 4.186776 3.500807 0.000000 - 19 O 4.886350 3.720565 2.634818 0.000000 - 20 C 5.086757 3.937979 1.434179 2.367830 0.000000 - 21 C 4.917672 3.468527 2.381274 1.427869 1.507913 - 22 C 4.747987 4.414007 1.434058 4.040315 2.395356 - 23 C 5.588467 4.345945 4.052791 1.430549 3.663043 - 24 H 6.064686 4.987077 2.068265 2.717795 1.095334 - 25 H 5.290353 4.082667 2.077074 3.314030 1.091398 - 26 H 5.925612 4.367133 3.323583 2.073163 2.138522 - 27 H 4.237563 2.604434 2.748229 2.067632 2.167703 - 28 H 4.751745 4.359770 2.071882 4.627414 2.691041 - 29 H 5.813651 5.401293 2.080324 4.386600 2.628271 - 30 H 4.467582 4.548104 2.042382 4.515372 3.308537 - 31 H 5.199629 3.853237 4.451152 2.080496 4.089460 - 32 H 5.853798 4.878250 4.529581 2.038767 4.391337 - 33 H 6.560527 5.193960 4.596709 2.067911 3.900752 - 34 O 5.996429 5.619824 3.137694 2.985453 3.682219 - 35 O 4.401589 4.820621 3.147670 4.214531 4.450620 - 36 C 6.463750 6.395036 3.661367 4.290679 4.467255 - 37 C 5.807393 6.143539 4.027643 4.841565 5.158734 - 38 C 7.118952 6.460166 3.840359 3.172597 3.870226 - 39 C 3.997515 4.928581 4.153416 5.226293 5.530633 - 40 H 6.593194 6.465357 3.345758 4.524828 4.112076 - 41 H 7.492644 7.423718 4.692561 5.051211 5.363063 - 42 H 6.363757 6.868451 4.663712 5.828674 5.852625 - 43 H 6.087007 6.488417 4.791950 5.119592 5.865845 - 44 H 7.971211 7.414299 4.873955 4.123467 4.960842 - 45 H 7.467821 6.738697 3.724667 3.564590 3.582444 - 46 H 6.979432 6.114626 3.922023 2.525550 3.695551 - 47 H 4.645902 5.703768 4.708345 6.129198 6.128119 - 48 H 4.437117 5.421130 4.978469 5.592080 6.281567 - 49 H 2.944548 4.037900 3.910434 5.036963 5.273709 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.686989 0.000000 - 23 C 2.387660 5.467669 0.000000 - 24 H 2.156590 2.725830 3.933441 0.000000 - 25 H 2.142163 2.580055 4.503662 1.780866 0.000000 - 26 H 1.093160 4.514201 2.543968 2.419160 2.549201 - 27 H 1.096163 4.007516 2.759538 3.072957 2.438091 - 28 H 3.974681 1.090364 6.018892 3.194758 2.417219 - 29 H 4.058133 1.093297 5.801459 2.504002 2.845587 - 30 H 4.420941 1.087391 5.908606 3.649962 3.597727 - 31 H 2.659696 5.883623 1.092827 4.583035 4.765371 - 32 H 3.301626 5.898283 1.087840 4.564921 5.333394 - 33 H 2.648343 5.959051 1.090814 3.964639 4.671251 - 34 O 3.952256 3.819497 3.886282 3.407741 4.724402 - 35 O 4.919797 3.340835 5.278297 4.698140 5.222681 - 36 C 5.078857 3.820766 5.295236 4.138603 5.382271 - 37 C 5.686775 4.108309 5.814140 5.114699 6.015697 - 38 C 4.043310 4.563902 3.833670 3.266992 4.899576 - 39 C 5.899043 4.244779 6.173856 5.942873 6.187508 - 40 H 5.020269 3.167423 5.699058 3.699058 4.890876 - 41 H 5.919297 4.829400 5.897506 4.890038 6.294019 - 42 H 6.555397 4.418644 6.867769 5.775184 6.608877 - 43 H 6.161156 5.073630 5.865672 5.845517 6.791734 - 44 H 5.090687 5.508940 4.571076 4.319178 5.982487 - 45 H 4.074039 4.221568 4.407622 2.746199 4.491033 - 46 H 3.482241 4.912185 2.907163 3.201925 4.736572 - 47 H 6.692365 4.467689 7.164097 6.486087 6.693061 - 48 H 6.454609 5.242443 6.332823 6.669827 7.021521 - 49 H 5.553065 4.090053 5.978736 5.870210 5.818215 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.780240 0.000000 - 28 H 4.741168 4.091327 0.000000 - 29 H 4.709229 4.602738 1.784809 0.000000 - 30 H 5.347266 4.659276 1.785607 1.786193 0.000000 - 31 H 2.845650 2.584573 6.294531 6.369911 6.304652 - 32 H 3.555363 3.696568 6.580244 6.205668 6.183179 - 33 H 2.338384 3.190879 6.478110 6.141900 6.531982 - 34 O 4.575239 4.726803 4.862074 3.740145 3.835451 - 35 O 5.899499 5.215843 4.252571 3.786322 2.640183 - 36 C 5.759696 5.804831 4.910401 3.589762 3.564996 - 37 C 6.540023 6.186610 5.132615 4.198908 3.481208 - 38 C 4.330770 5.011902 5.537607 4.241148 4.842237 - 39 C 6.942681 5.973129 4.956853 4.867535 3.359775 - 40 H 5.675847 5.767832 4.225844 2.718554 3.006824 - 41 H 6.489867 6.717645 5.913419 4.460685 4.592736 - 42 H 7.417106 7.039192 5.383476 4.425267 3.648397 - 43 H 6.992199 6.629271 6.088448 5.219844 4.462644 - 44 H 5.323306 6.046986 6.519734 5.123962 5.679970 - 45 H 4.267284 5.109260 5.136570 3.677547 4.649400 - 46 H 3.625478 4.448042 5.788566 4.727901 5.304294 - 47 H 7.733930 6.785700 5.116452 5.011714 3.443565 - 48 H 7.468920 6.522048 5.990130 5.829410 4.414112 - 49 H 6.634890 5.439353 4.618579 4.909315 3.279789 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.787033 0.000000 - 33 H 1.783901 1.785115 0.000000 - 34 O 4.769675 3.627210 4.358214 0.000000 - 35 O 5.750183 5.078695 6.102924 2.667224 0.000000 - 36 C 6.130975 5.025923 5.778507 1.435040 2.372772 - 37 C 6.473161 5.455835 6.511897 2.394837 1.420761 - 38 C 4.875885 3.635591 3.940052 1.433927 4.087995 - 39 C 6.456231 5.930139 7.109634 4.026804 1.430405 - 40 H 6.518286 5.621144 6.105000 2.073072 2.736655 - 41 H 6.810627 5.507890 6.278831 2.073417 3.307787 - 42 H 7.516440 6.542498 7.546417 3.341092 2.076254 - 43 H 6.504002 5.319569 6.605375 2.739210 2.025494 - 44 H 5.631091 4.170797 4.626351 2.069916 4.621720 - 45 H 5.425087 4.433948 4.380767 2.080322 4.477002 - 46 H 3.987649 2.759894 2.895036 2.046638 4.581289 - 47 H 7.475648 6.951900 8.062049 4.688828 2.074205 - 48 H 6.593107 5.918102 7.305281 4.341182 2.118739 - 49 H 6.093994 5.867949 6.960015 4.483642 2.026482 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.511674 0.000000 - 38 C 2.399944 3.688622 0.000000 - 39 C 3.694572 2.396084 5.460019 0.000000 - 40 H 1.093877 2.166840 2.770545 4.061455 0.000000 - 41 H 1.092531 2.131619 2.550393 4.505027 1.779082 - 42 H 2.147975 1.092507 4.524243 2.662691 2.446977 - 43 H 2.178137 1.097190 3.965373 2.614763 3.087946 - 44 H 2.664473 3.921357 1.092365 5.933659 3.207813 - 45 H 2.660884 4.102858 1.093234 5.902509 2.587007 - 46 H 3.316571 4.427139 1.088449 5.882911 3.706468 - 47 H 4.052229 2.701481 6.097688 1.091504 4.248111 - 48 H 4.091332 2.704304 5.749636 1.101696 4.685095 - 49 H 4.398052 3.295206 5.882106 1.087143 4.660965 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.532038 0.000000 - 43 H 2.450146 1.786375 0.000000 - 44 H 2.351713 4.681787 4.001080 0.000000 - 45 H 2.839779 4.775181 4.606172 1.787058 0.000000 - 46 H 3.565798 5.364676 4.601204 1.786100 1.788093 - 47 H 4.788393 2.507026 3.065783 6.526202 6.418768 - 48 H 4.734601 3.044948 2.449973 6.081246 6.354211 - 49 H 5.317245 3.644626 3.562110 6.495388 6.292941 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.648308 0.000000 - 48 H 6.121226 1.795164 0.000000 - 49 H 6.154677 1.774174 1.776298 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3696995 0.3600217 0.3253679 - Leave Link 202 at Wed May 18 21:03:18 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2046.1374728486 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2911 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.12D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 226 - GePol: Fraction of low-weight points (<1% of avg) = 7.76% - GePol: Cavity surface area = 365.843 Ang**2 - GePol: Cavity volume = 447.134 Ang**3 - Leave Link 301 at Wed May 18 21:03:18 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51067 LenP2D= 108507. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.13D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 21:03:20 2022, MaxMem= 6039797760 cpu: 41.7 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 21:03:20 2022, MaxMem= 6039797760 cpu: 4.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.195027 -0.309361 0.240424 - Rot= 0.999996 0.002447 0.000966 -0.000503 Ang= 0.31 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87095695398 - Leave Link 401 at Wed May 18 21:03:24 2022, MaxMem= 6039797760 cpu: 115.9 elap: 4.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25421763. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1114. - Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2569 450. - Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1114. - Iteration 1 A^-1*A deviation from orthogonality is 9.43D-14 for 2818 2798. - E= -1126.60731837332 - DIIS: error= 3.69D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.60731837332 IErMin= 1 ErrMin= 3.69D-03 - ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.46D-02 - IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.698 Goal= None Shift= 0.000 - GapD= 0.698 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.33D-04 MaxDP=1.15D-02 OVMax= 2.12D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.33D-04 CP: 9.99D-01 - E= -1126.63600735277 Delta-E= -0.028688979441 Rises=F Damp=F - DIIS: error= 6.93D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63600735277 IErMin= 2 ErrMin= 6.93D-04 - ErrMax= 6.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-04 BMatP= 2.46D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 - Coeff-Com: -0.136D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.135D+00 0.114D+01 - Gap= 0.496 Goal= None Shift= 0.000 - RMSDP=6.33D-05 MaxDP=3.51D-03 DE=-2.87D-02 OVMax= 7.95D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.47D-05 CP: 9.99D-01 1.19D+00 - E= -1126.63801207966 Delta-E= -0.002004726890 Rises=F Damp=F - DIIS: error= 4.08D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63801207966 IErMin= 3 ErrMin= 4.08D-04 - ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 9.53D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 - Coeff-Com: -0.636D-01 0.353D+00 0.711D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.634D-01 0.351D+00 0.712D+00 - Gap= 0.495 Goal= None Shift= 0.000 - RMSDP=1.83D-05 MaxDP=1.38D-03 DE=-2.00D-03 OVMax= 2.28D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.63D-05 CP: 9.99D-01 1.23D+00 1.06D+00 - E= -1126.63819075774 Delta-E= -0.000178678081 Rises=F Damp=F - DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63819075774 IErMin= 4 ErrMin= 2.19D-04 - ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 2.21D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 - Coeff-Com: 0.361D-02-0.111D+00 0.290D+00 0.817D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.360D-02-0.111D+00 0.289D+00 0.818D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=5.16D-04 DE=-1.79D-04 OVMax= 1.43D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.26D-06 CP: 9.99D-01 1.24D+00 1.23D+00 1.11D+00 - E= -1126.63823780885 Delta-E= -0.000047051110 Rises=F Damp=F - DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63823780885 IErMin= 5 ErrMin= 2.40D-05 - ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 4.92D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.449D-02-0.518D-01 0.482D-01 0.243D+00 0.756D+00 - Coeff: 0.449D-02-0.518D-01 0.482D-01 0.243D+00 0.756D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=2.85D-06 MaxDP=1.34D-04 DE=-4.71D-05 OVMax= 3.41D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.78D-06 CP: 9.99D-01 1.24D+00 1.26D+00 1.19D+00 1.14D+00 - E= -1126.63823975415 Delta-E= -0.000001945307 Rises=F Damp=F - DIIS: error= 6.35D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63823975415 IErMin= 6 ErrMin= 6.35D-06 - ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.76D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.646D-03-0.148D-02-0.144D-01-0.208D-01 0.146D+00 0.890D+00 - Coeff: 0.646D-03-0.148D-02-0.144D-01-0.208D-01 0.146D+00 0.890D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.31D-06 MaxDP=7.29D-05 DE=-1.95D-06 OVMax= 1.69D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.37D-07 CP: 9.99D-01 1.24D+00 1.27D+00 1.23D+00 1.28D+00 - CP: 1.22D+00 - E= -1126.63823994674 Delta-E= -0.000000192591 Rises=F Damp=F - DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63823994674 IErMin= 7 ErrMin= 2.39D-06 - ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.263D-03 0.430D-02-0.750D-02-0.270D-01-0.405D-01 0.201D+00 - Coeff-Com: 0.870D+00 - Coeff: -0.263D-03 0.430D-02-0.750D-02-0.270D-01-0.405D-01 0.201D+00 - Coeff: 0.870D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=4.54D-07 MaxDP=2.53D-05 DE=-1.93D-07 OVMax= 6.46D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.56D-07 CP: 9.99D-01 1.24D+00 1.27D+00 1.24D+00 1.33D+00 - CP: 1.33D+00 1.16D+00 - E= -1126.63823996629 Delta-E= -0.000000019547 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63823996629 IErMin= 8 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-03 0.140D-02-0.126D-02-0.680D-02-0.232D-01 0.187D-02 - Coeff-Com: 0.281D+00 0.747D+00 - Coeff: -0.120D-03 0.140D-02-0.126D-02-0.680D-02-0.232D-01 0.187D-02 - Coeff: 0.281D+00 0.747D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.06D-07 MaxDP=7.18D-06 DE=-1.95D-08 OVMax= 1.68D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 4.39D-08 CP: 9.99D-01 1.24D+00 1.27D+00 1.24D+00 1.34D+00 - CP: 1.36D+00 1.26D+00 1.17D+00 - E= -1126.63823996807 Delta-E= -0.000000001774 Rises=F Damp=F - DIIS: error= 4.40D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63823996807 IErMin= 9 ErrMin= 4.40D-07 - ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.53D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.452D-05-0.308D-03 0.109D-02 0.287D-02-0.171D-02-0.425D-01 - Coeff-Com: -0.620D-01 0.301D+00 0.801D+00 - Coeff: 0.452D-05-0.308D-03 0.109D-02 0.287D-02-0.171D-02-0.425D-01 - Coeff: -0.620D-01 0.301D+00 0.801D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=5.15D-08 MaxDP=3.62D-06 DE=-1.77D-09 OVMax= 9.23D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.82D-08 CP: 9.99D-01 1.24D+00 1.27D+00 1.25D+00 1.34D+00 - CP: 1.37D+00 1.31D+00 1.33D+00 1.10D+00 - E= -1126.63823996845 Delta-E= -0.000000000385 Rises=F Damp=F - DIIS: error= 7.37D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63823996845 IErMin=10 ErrMin= 7.37D-08 - ErrMax= 7.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.09D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.112D-04-0.188D-03 0.371D-03 0.121D-02 0.126D-02-0.975D-02 - Coeff-Com: -0.340D-01 0.527D-02 0.166D+00 0.870D+00 - Coeff: 0.112D-04-0.188D-03 0.371D-03 0.121D-02 0.126D-02-0.975D-02 - Coeff: -0.340D-01 0.527D-02 0.166D+00 0.870D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=6.79D-07 DE=-3.85D-10 OVMax= 2.17D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.81D-09 CP: 9.99D-01 1.24D+00 1.27D+00 1.25D+00 1.34D+00 - CP: 1.37D+00 1.32D+00 1.37D+00 1.22D+00 1.22D+00 - E= -1126.63823996846 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 2.77D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -1126.63823996846 IErMin=11 ErrMin= 2.77D-08 - ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-05-0.157D-04-0.114D-04 0.161D-04 0.393D-03 0.164D-02 - Coeff-Com: -0.147D-02-0.251D-01-0.366D-01 0.195D+00 0.866D+00 - Coeff: 0.215D-05-0.157D-04-0.114D-04 0.161D-04 0.393D-03 0.164D-02 - Coeff: -0.147D-02-0.251D-01-0.366D-01 0.195D+00 0.866D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=3.52D-09 MaxDP=1.99D-07 DE=-9.32D-12 OVMax= 5.48D-07 - - Error on total polarization charges = 0.04078 - SCF Done: E(RwB97X) = -1126.63823997 A.U. after 11 cycles - NFock= 11 Conv=0.35D-08 -V/T= 2.0042 - KE= 1.121877880796D+03 PE=-6.693867018005D+03 EE= 2.399213424391D+03 - Leave Link 502 at Wed May 18 21:11:11 2022, MaxMem= 6039797760 cpu: 13022.8 elap: 467.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51067 LenP2D= 108507. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 205 - Leave Link 701 at Wed May 18 21:11:16 2022, MaxMem= 6039797760 cpu: 134.8 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:11:16 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 21:14:34 2022, MaxMem= 6039797760 cpu: 5518.8 elap: 197.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45138942D+02 1.59155900D+02 8.86293164D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.003681312 -0.003397392 0.002486821 - 2 8 0.005976822 0.006996337 0.007899404 - 3 8 0.000261182 0.000203003 0.001378824 - 4 6 0.001341182 -0.004492175 0.009527341 - 5 6 -0.000887871 -0.001635505 -0.000686069 - 6 6 -0.002734945 0.003940979 0.005360714 - 7 6 -0.001706228 0.001379310 0.000243569 - 8 1 0.004086028 0.006198606 -0.009183107 - 9 1 -0.000274289 0.000638053 -0.000562732 - 10 1 -0.000971113 -0.000139488 -0.000218300 - 11 1 0.000761561 -0.000998674 0.000316316 - 12 1 0.000279440 -0.004349121 -0.005497608 - 13 1 0.001750153 0.001214415 -0.004133318 - 14 1 -0.000851019 -0.002211962 0.001055130 - 15 1 -0.001019010 0.001483597 -0.000159973 - 16 1 -0.000359725 0.000039473 -0.000342378 - 17 1 0.000312695 -0.000021036 0.000423939 - 18 8 -0.000478309 -0.000470855 -0.000083174 - 19 8 0.001142655 0.000644919 -0.000346170 - 20 6 -0.000545985 0.000093254 -0.000793923 - 21 6 0.000939473 -0.000163418 -0.000003394 - 22 6 -0.001466021 -0.000624973 0.000821437 - 23 6 -0.000412404 -0.000185828 0.000223867 - 24 1 0.000539523 0.000425614 -0.000257763 - 25 1 0.000489442 0.000077509 0.000029732 - 26 1 0.000550535 -0.000127905 -0.000269485 - 27 1 -0.000552195 -0.000645410 -0.000507157 - 28 1 0.000373951 0.000035172 0.000188088 - 29 1 0.000039957 0.000503410 -0.000059749 - 30 1 0.000268915 0.000055478 -0.000230075 - 31 1 0.000260088 0.000094578 -0.000112749 - 32 1 0.000441135 0.000029974 0.001231574 - 33 1 -0.000015612 0.000059955 0.000082948 - 34 8 0.002307504 -0.001684931 -0.004133944 - 35 8 0.002786052 0.002742321 0.008554726 - 36 6 -0.003194491 0.001359283 -0.002888420 - 37 6 -0.005300689 0.004026449 -0.000856337 - 38 6 0.000626286 -0.000467814 -0.001383190 - 39 6 0.005267492 0.003124601 -0.000481798 - 40 1 0.000103308 -0.000014068 0.000626660 - 41 1 0.000465908 -0.000740784 0.000436735 - 42 1 0.000215722 -0.000106683 0.000480364 - 43 1 -0.000549449 -0.000510398 -0.006775379 - 44 1 0.000604053 0.000050941 0.000565220 - 45 1 -0.000178466 0.000491107 0.000394638 - 46 1 0.001161583 -0.000597347 -0.001544610 - 47 1 -0.001876543 -0.000375134 -0.000793600 - 48 1 -0.007076273 -0.012089294 0.000811180 - 49 1 0.000779302 0.000141854 -0.000834823 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012089294 RMS 0.002692080 - Leave Link 716 at Wed May 18 21:14:34 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.019595602 RMS 0.002332624 - Search for a local minimum. - Step number 15 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .23326D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 1 5 7 8 - 4 10 9 12 11 - 13 15 14 - DE= 4.39D-03 DEPred=-1.04D-03 R=-4.21D+00 - Trust test=-4.21D+00 RLast= 7.92D-01 DXMaxT set to 5.00D-02 - ITU= -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00000 0.00034 0.00069 0.00122 - Eigenvalues --- 0.00223 0.00249 0.00321 0.00363 0.00406 - Eigenvalues --- 0.00453 0.00630 0.00700 0.00749 0.00994 - Eigenvalues --- 0.01142 0.01232 0.01724 0.02113 0.02190 - Eigenvalues --- 0.02443 0.02798 0.02936 0.03077 0.03559 - Eigenvalues --- 0.03744 0.04011 0.04221 0.04331 0.04535 - Eigenvalues --- 0.04656 0.04724 0.05076 0.05198 0.05290 - Eigenvalues --- 0.05464 0.05710 0.05858 0.05999 0.06111 - Eigenvalues --- 0.06200 0.06228 0.06279 0.06318 0.06345 - Eigenvalues --- 0.06380 0.06411 0.06474 0.06586 0.06691 - Eigenvalues --- 0.06979 0.07100 0.07502 0.07858 0.08081 - Eigenvalues --- 0.08297 0.08339 0.08599 0.08727 0.08913 - Eigenvalues --- 0.09054 0.09818 0.10763 0.11444 0.11706 - Eigenvalues --- 0.11760 0.12145 0.12332 0.12909 0.13277 - Eigenvalues --- 0.13414 0.13462 0.13574 0.13801 0.14679 - Eigenvalues --- 0.15759 0.17219 0.17691 0.17943 0.18295 - Eigenvalues --- 0.18665 0.18804 0.18833 0.19052 0.19108 - Eigenvalues --- 0.19307 0.19588 0.19802 0.20105 0.20795 - Eigenvalues --- 0.22179 0.24272 0.25264 0.27748 0.27970 - Eigenvalues --- 0.28165 0.28498 0.30543 0.31127 0.31482 - Eigenvalues --- 0.32026 0.32213 0.33231 0.33905 0.33965 - Eigenvalues --- 0.34011 0.34066 0.34117 0.34216 0.34257 - Eigenvalues --- 0.34334 0.34371 0.34432 0.34463 0.34520 - Eigenvalues --- 0.34620 0.34657 0.34738 0.34900 0.35082 - Eigenvalues --- 0.35312 0.35377 0.35496 0.35564 0.35700 - Eigenvalues --- 0.35767 0.35905 0.36048 0.36200 0.36253 - Eigenvalues --- 0.36994 0.37636 0.37851 0.38116 0.40667 - Eigenvalues --- 0.72481 1.13639 4.77500 6.81660 19.29950 - Eigenvalues --- 79.44687 - RFO step: Lambda=-1.09663136D-03 EMin= 2.33450205D-07 - Quartic linear search produced a step of -0.87970. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.235 - Iteration 1 RMS(Cart)= 0.08094107 RMS(Int)= 0.00450160 - Iteration 2 RMS(Cart)= 0.00585413 RMS(Int)= 0.00031010 - Iteration 3 RMS(Cart)= 0.00003125 RMS(Int)= 0.00030917 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030917 - ITry= 1 IFail=0 DXMaxC= 3.65D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.93838 0.00067 0.03914 0.00393 0.04316 3.98154 - R2 3.87880 0.00288 0.06626 0.01447 0.08072 3.95952 - R3 3.95108 -0.00001 0.02477 -0.00234 0.02246 3.97354 - R4 4.02054 0.00021 -0.05852 -0.00171 -0.06020 3.96034 - R5 3.90137 0.00540 0.04421 0.00517 0.04962 3.95099 - R6 3.98760 0.00040 -0.02335 -0.00519 -0.02874 3.95887 - R7 2.71402 0.00038 -0.01049 0.00058 -0.00995 2.70406 - R8 2.69364 0.00328 0.01121 -0.00109 0.01012 2.70377 - R9 2.70700 -0.00236 -0.00847 0.00603 -0.00264 2.70436 - R10 2.71356 -0.00263 -0.00715 0.00163 -0.00552 2.70804 - R11 2.86030 -0.00386 -0.01307 0.00065 -0.01230 2.84800 - R12 2.03629 0.01141 0.04579 -0.02369 0.02210 2.05839 - R13 2.06227 0.00043 0.00225 -0.00025 0.00200 2.06428 - R14 2.06535 -0.00068 -0.00203 0.00022 -0.00181 2.06354 - R15 2.06766 0.00006 -0.00024 0.00104 0.00080 2.06847 - R16 2.05042 0.00269 0.00599 0.00976 0.01576 2.06617 - R17 2.05342 -0.00108 0.00135 -0.00011 0.00124 2.05466 - R18 2.06520 -0.00036 -0.00382 -0.00003 -0.00385 2.06135 - R19 2.05861 -0.00178 -0.00340 0.00037 -0.00302 2.05559 - R20 2.06110 -0.00009 0.00007 0.00037 0.00045 2.06155 - R21 2.06295 0.00042 0.00136 -0.00018 0.00118 2.06413 - R22 2.71021 -0.00183 -0.00499 -0.00014 -0.00513 2.70508 - R23 2.70998 -0.00112 -0.00304 0.00043 -0.00261 2.70736 - R24 2.69828 0.00001 0.00413 0.00049 0.00464 2.70292 - R25 2.70335 0.00064 0.00207 -0.00070 0.00136 2.70471 - R26 2.84954 -0.00106 -0.00359 0.00087 -0.00281 2.84674 - R27 2.06988 -0.00060 -0.00115 0.00009 -0.00106 2.06882 - R28 2.06244 0.00035 0.00101 0.00003 0.00104 2.06348 - R29 2.06577 -0.00039 -0.00131 -0.00006 -0.00137 2.06440 - R30 2.07145 -0.00098 -0.00170 0.00002 -0.00168 2.06977 - R31 2.06049 0.00050 0.00112 -0.00013 0.00099 2.06148 - R32 2.06603 -0.00052 -0.00117 0.00039 -0.00078 2.06526 - R33 2.05487 0.00021 0.00040 -0.00041 -0.00000 2.05487 - R34 2.06514 0.00004 -0.00080 0.00040 -0.00040 2.06474 - R35 2.05572 -0.00099 -0.00108 0.00025 -0.00083 2.05489 - R36 2.06134 0.00001 -0.00019 -0.00017 -0.00036 2.06097 - R37 2.71183 -0.00212 -0.00724 -0.00142 -0.00859 2.70324 - R38 2.70973 -0.00200 -0.00239 0.00129 -0.00110 2.70863 - R39 2.68485 0.00515 0.01617 0.00362 0.01944 2.70429 - R40 2.70307 -0.00822 0.00557 0.00085 0.00642 2.70949 - R41 2.85665 -0.00236 -0.00668 -0.00269 -0.00916 2.84749 - R42 2.06713 0.00029 0.00083 0.00008 0.00091 2.06804 - R43 2.06458 -0.00045 -0.00114 0.00014 -0.00100 2.06358 - R44 2.06454 -0.00018 0.00005 -0.00019 -0.00014 2.06440 - R45 2.07339 0.00176 -0.00585 -0.00105 -0.00690 2.06649 - R46 2.06427 -0.00085 -0.00184 0.00012 -0.00173 2.06254 - R47 2.06591 -0.00040 -0.00072 -0.00015 -0.00087 2.06504 - R48 2.05687 -0.00199 -0.00214 0.00093 -0.00121 2.05566 - R49 2.06264 -0.00047 -0.00152 0.00023 -0.00128 2.06136 - R50 2.08190 -0.00531 -0.01520 0.00115 -0.01405 2.06786 - R51 2.05440 -0.00014 0.00013 -0.00030 -0.00017 2.05423 - A1 1.39727 -0.00341 -0.04005 -0.00600 -0.04598 1.35128 - A2 1.55165 0.00106 0.06766 0.00621 0.07381 1.62546 - A3 1.55650 0.00346 0.08470 0.01027 0.09484 1.65134 - A4 1.70708 0.00024 -0.02570 0.00329 -0.02232 1.68476 - A5 1.64752 0.00006 -0.02031 -0.00922 -0.02944 1.61807 - A6 1.69609 -0.00160 -0.01180 0.00062 -0.01099 1.68510 - A7 1.63676 0.00374 0.00262 0.00324 0.00567 1.64243 - A8 1.34915 -0.00040 0.00490 -0.00045 0.00442 1.35357 - A9 1.71158 -0.00007 -0.02875 0.00419 -0.02435 1.68723 - A10 1.69391 -0.00023 -0.03919 -0.00606 -0.04515 1.64876 - A11 1.58493 0.00220 0.03910 -0.00120 0.03775 1.62268 - A12 1.38601 -0.00423 -0.03060 -0.00156 -0.03237 1.35364 - A13 1.94970 0.00262 0.03096 0.00999 0.04119 1.99089 - A14 2.28615 -0.00573 -0.08677 0.00557 -0.08200 2.20415 - A15 1.91288 0.00265 0.04937 -0.00315 0.04684 1.95971 - A16 1.97299 0.00156 0.00761 0.00026 0.00782 1.98081 - A17 2.20438 0.00239 0.02102 -0.00104 0.01998 2.22436 - A18 2.00072 -0.00397 -0.02181 -0.00289 -0.02452 1.97620 - A19 1.91725 -0.00207 -0.02656 -0.00465 -0.03129 1.88596 - A20 1.86887 0.00259 0.02833 0.00077 0.02899 1.89786 - A21 1.91729 0.00001 0.00035 -0.00130 -0.00080 1.91649 - A22 1.93587 -0.00036 0.00824 -0.00024 0.00830 1.94417 - A23 1.90740 0.00105 0.00520 0.00179 0.00669 1.91409 - A24 1.91692 -0.00123 -0.01540 0.00358 -0.01184 1.90508 - A25 1.88202 0.00013 -0.00327 0.00190 -0.00119 1.88083 - A26 1.91354 0.00084 0.00515 -0.00148 0.00375 1.91729 - A27 1.91459 -0.00114 -0.00888 0.00070 -0.00837 1.90622 - A28 1.91410 -0.00203 0.00209 -0.00240 -0.00039 1.91372 - A29 1.94240 0.00203 0.00440 0.00046 0.00486 1.94726 - A30 1.89714 0.00016 0.00054 0.00077 0.00133 1.89847 - A31 1.86583 0.00247 0.05911 0.00077 0.05979 1.92562 - A32 1.89143 0.00057 -0.01751 -0.00252 -0.02004 1.87139 - A33 1.90524 0.00095 0.00638 0.00344 0.00977 1.91501 - A34 2.00295 -0.00559 -0.08099 -0.00949 -0.09053 1.91241 - A35 1.87580 0.00220 0.03878 0.00662 0.04527 1.92107 - A36 1.92028 -0.00029 -0.00427 0.00170 -0.00254 1.91774 - A37 1.87575 -0.00077 0.00022 0.00139 0.00161 1.87737 - A38 1.91210 -0.00084 -0.00107 -0.00045 -0.00152 1.91058 - A39 1.91853 0.00078 0.00201 0.00011 0.00212 1.92065 - A40 1.92225 0.00039 -0.00163 -0.00033 -0.00197 1.92029 - A41 1.91805 0.00030 0.00297 -0.00057 0.00240 1.92045 - A42 1.91676 0.00011 -0.00245 -0.00011 -0.00256 1.91420 - A43 1.99605 0.00061 -0.01012 0.00124 -0.00886 1.98719 - A44 2.20560 0.00086 0.02150 -0.00127 0.02025 2.22585 - A45 1.97674 -0.00139 -0.00488 0.00137 -0.00360 1.97314 - A46 1.96590 -0.00041 0.00662 0.00132 0.00800 1.97389 - A47 2.23899 0.00154 -0.01383 -0.00295 -0.01676 2.22224 - A48 1.97739 -0.00111 -0.00334 0.00215 -0.00121 1.97618 - A49 1.88574 -0.00026 -0.00278 -0.00156 -0.00430 1.88144 - A50 1.90181 -0.00016 0.00034 0.00038 0.00072 1.90253 - A51 1.91834 -0.00003 0.00165 -0.00040 0.00123 1.91957 - A52 1.93521 0.00061 0.00523 0.00087 0.00602 1.94123 - A53 1.91927 -0.00022 -0.00332 0.00030 -0.00297 1.91629 - A54 1.90337 0.00006 -0.00108 0.00040 -0.00068 1.90270 - A55 1.87601 0.00057 0.00306 -0.00031 0.00270 1.87871 - A56 1.91866 0.00010 -0.00007 -0.00032 -0.00037 1.91829 - A57 1.90768 -0.00031 -0.00347 0.00024 -0.00321 1.90446 - A58 1.91242 -0.00030 0.00438 -0.00042 0.00397 1.91639 - A59 1.94994 -0.00015 -0.00416 -0.00003 -0.00417 1.94577 - A60 1.89907 0.00010 0.00026 0.00081 0.00106 1.90013 - A61 1.91228 -0.00026 -0.00007 0.00007 0.00001 1.91229 - A62 1.92103 -0.00008 0.00210 -0.00041 0.00169 1.92273 - A63 1.87440 0.00029 0.00112 0.00025 0.00137 1.87577 - A64 1.91358 0.00018 0.00073 0.00033 0.00106 1.91464 - A65 1.92258 -0.00014 -0.00456 0.00027 -0.00429 1.91829 - A66 1.91966 -0.00001 0.00066 -0.00052 0.00013 1.91980 - A67 1.92611 -0.00046 -0.00009 -0.00023 -0.00032 1.92579 - A68 1.87313 0.00088 0.00245 -0.00085 0.00160 1.87472 - A69 1.91050 0.00020 -0.00121 0.00022 -0.00099 1.90951 - A70 1.92103 -0.00042 -0.00316 0.00011 -0.00305 1.91799 - A71 1.91217 0.00007 0.00105 0.00089 0.00194 1.91411 - A72 1.92061 -0.00025 0.00097 -0.00017 0.00080 1.92141 - A73 1.94832 0.00326 0.02680 -0.00010 0.02669 1.97501 - A74 2.25573 -0.00074 -0.03303 -0.00131 -0.03449 2.22125 - A75 1.98180 -0.00275 -0.00780 -0.00258 -0.01053 1.97127 - A76 1.95285 0.00403 0.04667 0.00128 0.04929 2.00213 - A77 2.13925 0.00652 0.06923 -0.00769 0.06301 2.20226 - A78 1.99599 -0.01094 -0.02416 -0.00677 -0.02764 1.96834 - A79 1.89711 0.00006 -0.01190 0.00045 -0.01082 1.88628 - A80 1.90902 -0.00221 -0.00523 -0.00192 -0.00760 1.90142 - A81 1.91093 0.00184 0.00620 0.00008 0.00635 1.91727 - A82 1.94649 0.00088 -0.00217 0.00049 -0.00179 1.94471 - A83 1.89909 -0.00034 0.01441 0.00089 0.01507 1.91416 - A84 1.90098 -0.00018 -0.00116 0.00002 -0.00106 1.89992 - A85 1.88470 -0.00334 0.00213 -0.00413 -0.00249 1.88221 - A86 1.93255 0.00097 -0.01440 -0.00056 -0.01457 1.91799 - A87 1.85703 0.00272 0.03485 0.00664 0.04143 1.89846 - A88 1.92159 -0.00059 -0.00794 0.00133 -0.00692 1.91467 - A89 1.95889 0.00252 -0.00506 -0.00451 -0.00896 1.94993 - A90 1.90825 -0.00214 -0.00900 0.00130 -0.00781 1.90044 - A91 1.90755 0.00026 0.00272 0.00043 0.00315 1.91070 - A92 1.92126 0.00018 -0.00036 -0.00018 -0.00054 1.92072 - A93 1.87932 -0.00078 -0.00178 -0.00004 -0.00182 1.87751 - A94 1.91464 0.00009 0.00040 0.00030 0.00070 1.91534 - A95 1.91935 0.00037 0.00118 0.00022 0.00141 1.92076 - A96 1.92140 -0.00014 -0.00217 -0.00074 -0.00291 1.91849 - A97 1.91881 0.00138 -0.00519 0.00026 -0.00482 1.91399 - A98 1.97146 -0.01960 -0.05326 0.00451 -0.04867 1.92279 - A99 1.85722 0.00592 0.01657 -0.00053 0.01603 1.87326 - A100 1.91762 0.00506 -0.00014 -0.00224 -0.00218 1.91544 - A101 1.90320 0.00082 0.01771 0.00003 0.01776 1.92096 - A102 1.89348 0.00702 0.02570 -0.00210 0.02355 1.91704 - A103 3.04479 -0.00335 -0.06037 -0.01522 -0.07543 2.96936 - A104 2.95377 0.00004 0.04465 0.00427 0.04885 3.00263 - A105 3.25873 0.00130 0.04196 0.00950 0.05148 3.31022 - A106 2.88573 0.00044 0.06930 0.00399 0.07323 2.95897 - A107 2.99656 -0.00045 -0.01801 0.00173 -0.01654 2.98002 - A108 3.31573 0.00167 -0.02217 0.00175 -0.02083 3.29490 - D1 0.17924 0.00049 0.01498 -0.00241 0.01254 0.19178 - D2 2.71891 0.00105 0.02527 0.02219 0.04689 2.76580 - D3 1.88066 -0.00118 -0.01031 -0.00265 -0.01306 1.86760 - D4 -1.86286 -0.00062 -0.00002 0.02196 0.02129 -1.84157 - D5 -2.81733 0.00094 0.03299 -0.00414 0.02909 -2.78824 - D6 -0.27766 0.00150 0.04328 0.02047 0.06343 -0.21422 - D7 -1.43508 -0.00285 0.01186 -0.00439 0.00777 -1.42731 - D8 1.10459 -0.00229 0.02215 0.02021 0.04212 1.14671 - D9 0.28094 0.00057 0.01130 0.00188 0.01315 0.29410 - D10 2.91619 -0.00066 0.02039 -0.00712 0.01317 2.92935 - D11 -2.60479 0.00012 -0.05799 -0.00211 -0.06008 -2.66487 - D12 0.03046 -0.00110 -0.04890 -0.01111 -0.06007 -0.02961 - D13 -1.24817 -0.00035 -0.05573 -0.00357 -0.05927 -1.30744 - D14 1.38707 -0.00157 -0.04663 -0.01257 -0.05925 1.32782 - D15 1.97874 0.00003 -0.01728 0.00441 -0.01287 1.96586 - D16 -1.66920 -0.00119 -0.00819 -0.00459 -0.01286 -1.68206 - D17 1.88385 -0.00123 -0.01462 0.00610 -0.00843 1.87542 - D18 -1.76940 -0.00144 -0.00210 0.00963 0.00758 -1.76182 - D19 0.20167 0.00045 -0.00713 0.00348 -0.00373 0.19794 - D20 2.83161 0.00023 0.00539 0.00701 0.01228 2.84388 - D21 -1.35182 -0.00179 -0.05444 0.00575 -0.04870 -1.40052 - D22 1.27812 -0.00201 -0.04192 0.00927 -0.03269 1.24543 - D23 -2.75234 0.00254 -0.01701 0.00766 -0.00899 -2.76133 - D24 -0.12241 0.00232 -0.00448 0.01118 0.00702 -0.11538 - D25 -2.72013 0.00230 0.05528 0.01204 0.06718 -2.65295 - D26 -0.08378 0.00196 0.03147 0.01407 0.04538 -0.03840 - D27 -1.32673 -0.00094 0.02292 0.00677 0.02970 -1.29703 - D28 1.30962 -0.00128 -0.00089 0.00881 0.00790 1.31752 - D29 0.29490 -0.00057 0.00510 -0.00292 0.00225 0.29714 - D30 2.93124 -0.00091 -0.01871 -0.00088 -0.01955 2.91169 - D31 2.00683 -0.00114 -0.03290 0.00165 -0.03101 1.97582 - D32 -1.64001 -0.00147 -0.05672 0.00369 -0.05281 -1.69282 - D33 1.99287 -0.00069 -0.00813 -0.00440 -0.01244 1.98043 - D34 -1.64601 -0.00180 -0.03942 -0.01459 -0.05397 -1.69998 - D35 -1.38994 0.00030 0.07357 0.00127 0.07508 -1.31486 - D36 1.25436 -0.00081 0.04229 -0.00891 0.03355 1.28791 - D37 -2.73887 0.00038 0.06421 0.00198 0.06602 -2.67284 - D38 -0.09457 -0.00073 0.03293 -0.00821 0.02450 -0.07007 - D39 0.28070 -0.00045 0.03561 -0.00586 0.02975 0.31045 - D40 2.92500 -0.00156 0.00432 -0.01604 -0.01178 2.91323 - D41 -1.31854 -0.00165 -0.14196 -0.00089 -0.14251 -1.46105 - D42 1.15361 -0.00651 0.02399 -0.02282 0.00052 1.15413 - D43 -2.72298 0.00131 -0.10070 0.00462 -0.09573 -2.81871 - D44 -0.25083 -0.00355 0.06526 -0.01732 0.04730 -0.20353 - D45 1.90374 0.00078 -0.07755 0.01398 -0.06321 1.84052 - D46 -1.90730 -0.00408 0.08841 -0.00796 0.07982 -1.82748 - D47 0.21194 0.00124 -0.05332 0.00880 -0.04448 0.16746 - D48 2.68409 -0.00362 0.11264 -0.01313 0.09855 2.78264 - D49 -0.57944 -0.00110 -0.03109 0.00342 -0.02751 -0.60695 - D50 1.52420 -0.00115 -0.01978 0.00094 -0.01850 1.50571 - D51 -2.67809 -0.00110 -0.02132 0.00495 -0.01601 -2.69410 - D52 3.03308 0.00150 0.00771 -0.01785 -0.01108 3.02200 - D53 -1.14646 0.00145 0.01901 -0.02033 -0.00206 -1.14852 - D54 0.93443 0.00150 0.01747 -0.01631 0.00042 0.93485 - D55 -1.63335 0.00262 0.14437 0.02207 0.16657 -1.46678 - D56 0.53446 -0.00230 0.07067 0.00957 0.08038 0.61483 - D57 2.62581 -0.00176 0.05892 0.01214 0.07109 2.69691 - D58 0.91576 0.00323 0.15036 0.04961 0.19990 1.11567 - D59 3.08357 -0.00169 0.07667 0.03711 0.11371 -3.08591 - D60 -1.10826 -0.00114 0.06492 0.03968 0.10443 -1.00383 - D61 -0.65695 -0.00207 -0.03580 -0.00184 -0.03758 -0.69453 - D62 -2.74007 -0.00018 -0.03931 0.00077 -0.03854 -2.77861 - D63 1.46105 -0.00020 -0.03767 0.00030 -0.03735 1.42371 - D64 2.92912 -0.00272 -0.05527 0.00562 -0.04972 2.87940 - D65 0.84600 -0.00084 -0.05879 0.00823 -0.05068 0.79532 - D66 -1.23606 -0.00085 -0.05714 0.00776 -0.04949 -1.28555 - D67 0.49095 0.00026 -0.01134 0.00423 -0.00711 0.48385 - D68 2.57938 -0.00019 -0.01377 0.00440 -0.00938 2.57000 - D69 -1.59606 -0.00008 -0.01621 0.00404 -0.01218 -1.60823 - D70 3.11935 0.00042 0.00495 -0.00410 0.00086 3.12021 - D71 -1.07541 -0.00003 0.00252 -0.00394 -0.00141 -1.07682 - D72 1.03234 0.00007 0.00008 -0.00430 -0.00421 1.02813 - D73 0.80320 0.00074 0.03169 -0.00388 0.02763 0.83082 - D74 2.88596 0.00067 0.03716 -0.00591 0.03122 2.91718 - D75 -1.29740 0.00084 0.04207 -0.00623 0.03577 -1.26163 - D76 -1.25943 -0.00095 0.00858 -0.00176 0.00665 -1.25278 - D77 0.82334 -0.00101 0.01405 -0.00379 0.01024 0.83357 - D78 2.92316 -0.00084 0.01896 -0.00411 0.01479 2.93795 - D79 2.90784 0.00012 0.01909 -0.00725 0.01165 2.91948 - D80 -1.29259 0.00006 0.02456 -0.00927 0.01524 -1.27735 - D81 0.80724 0.00022 0.02947 -0.00960 0.01979 0.82703 - D82 -0.62843 -0.00030 0.01015 -0.00280 0.00744 -0.62099 - D83 1.47559 0.00019 0.01501 -0.00246 0.01258 1.48817 - D84 -2.72280 0.00015 0.01489 -0.00198 0.01293 -2.70987 - D85 2.95667 -0.00070 -0.00879 -0.00506 -0.01373 2.94294 - D86 -1.22249 -0.00021 -0.00393 -0.00472 -0.00860 -1.23109 - D87 0.86230 -0.00025 -0.00405 -0.00424 -0.00825 0.85406 - D88 2.51467 -0.00012 -0.00830 0.00028 -0.00801 2.50666 - D89 -1.66301 -0.00010 -0.00610 0.00048 -0.00562 -1.66863 - D90 0.42655 0.00002 -0.00344 -0.00024 -0.00367 0.42288 - D91 -1.13382 0.00015 0.00278 0.00375 0.00652 -1.12730 - D92 0.97168 0.00017 0.00497 0.00395 0.00891 0.98059 - D93 3.06124 0.00029 0.00764 0.00323 0.01087 3.07211 - D94 -0.70241 0.00039 -0.00638 0.00237 -0.00403 -0.70644 - D95 -2.78286 0.00037 -0.01344 0.00324 -0.01021 -2.79307 - D96 1.41701 0.00037 -0.01159 0.00229 -0.00932 1.40769 - D97 2.86564 -0.00010 0.01764 0.00218 0.01983 2.88547 - D98 0.78519 -0.00013 0.01058 0.00304 0.01365 0.79884 - D99 -1.29813 -0.00012 0.01243 0.00210 0.01454 -1.28359 - D100 -1.58414 0.00010 0.02070 -0.00034 0.02038 -1.56375 - D101 0.50922 -0.00014 0.01832 -0.00085 0.01748 0.52670 - D102 2.59323 0.00018 0.02023 -0.00143 0.01882 2.61205 - D103 1.04951 -0.00007 -0.00077 0.00150 0.00072 1.05023 - D104 -3.14032 -0.00031 -0.00316 0.00099 -0.00219 3.14068 - D105 -1.05631 0.00001 -0.00124 0.00041 -0.00085 -1.05716 - D106 0.85324 -0.00001 -0.00310 -0.00079 -0.00389 0.84935 - D107 2.93769 0.00027 0.00112 -0.00159 -0.00049 2.93720 - D108 -1.23951 0.00009 0.00168 -0.00087 0.00080 -1.23871 - D109 -1.22977 -0.00001 -0.00486 -0.00079 -0.00563 -1.23540 - D110 0.85467 0.00027 -0.00064 -0.00159 -0.00223 0.85245 - D111 2.96066 0.00009 -0.00008 -0.00087 -0.00094 2.95972 - D112 2.94703 -0.00034 -0.00470 -0.00205 -0.00672 2.94031 - D113 -1.25172 -0.00006 -0.00048 -0.00284 -0.00332 -1.25503 - D114 0.85427 -0.00023 0.00008 -0.00213 -0.00203 0.85224 - D115 -0.69751 -0.00104 -0.00608 0.00134 -0.00484 -0.70235 - D116 1.43148 -0.00129 -0.01916 0.00104 -0.01824 1.41324 - D117 -2.76991 -0.00173 -0.02002 -0.00005 -0.02032 -2.79023 - D118 2.85890 -0.00040 0.03013 0.00958 0.03977 2.89867 - D119 -1.29530 -0.00065 0.01705 0.00928 0.02638 -1.26892 - D120 0.78649 -0.00110 0.01619 0.00819 0.02430 0.81079 - D121 2.57660 -0.00016 -0.00869 0.00974 0.00100 2.57760 - D122 -1.60263 0.00023 -0.00670 0.01027 0.00352 -1.59910 - D123 0.49214 -0.00030 -0.01060 0.00925 -0.00141 0.49073 - D124 -1.06992 0.00009 -0.03196 -0.00004 -0.03195 -1.10187 - D125 1.03404 0.00048 -0.02997 0.00050 -0.02942 1.00462 - D126 3.12881 -0.00005 -0.03388 -0.00053 -0.03435 3.09445 - D127 -0.63080 -0.00098 0.06302 -0.00967 0.05330 -0.57750 - D128 -2.73579 0.00127 0.07988 -0.00835 0.07182 -2.66397 - D129 1.47550 0.00171 0.07812 -0.01354 0.06473 1.54024 - D130 3.12226 -0.00307 -0.11269 0.01106 -0.10274 3.01952 - D131 1.01727 -0.00081 -0.09582 0.01238 -0.08421 0.93306 - D132 -1.05462 -0.00038 -0.09758 0.00719 -0.09131 -1.14592 - D133 2.69691 0.00306 -0.15140 0.00947 -0.14165 2.55526 - D134 -1.43748 -0.00326 -0.19049 0.00994 -0.18044 -1.61792 - D135 0.63828 -0.00199 -0.17931 0.00959 -0.16949 0.46879 - D136 -1.12893 0.00341 0.03509 -0.01023 0.02474 -1.10419 - D137 1.01987 -0.00291 -0.00400 -0.00975 -0.01405 1.00582 - D138 3.09562 -0.00164 0.00718 -0.01010 -0.00310 3.09253 - D139 0.86975 -0.00131 -0.05853 0.00457 -0.05444 0.81532 - D140 2.98159 -0.00255 -0.07941 0.00211 -0.07770 2.90389 - D141 -1.17163 -0.00399 -0.09975 0.00161 -0.09844 -1.27007 - D142 -1.23627 0.00085 -0.04304 0.00635 -0.03693 -1.27319 - D143 0.87557 -0.00039 -0.06392 0.00389 -0.06019 0.81537 - D144 3.00553 -0.00183 -0.08426 0.00339 -0.08093 2.92460 - D145 2.94959 0.00075 -0.04973 0.00544 -0.04442 2.90516 - D146 -1.22176 -0.00049 -0.07061 0.00298 -0.06769 -1.28946 - D147 0.90820 -0.00193 -0.09095 0.00248 -0.08843 0.81977 - Item Value Threshold Converged? - Maximum Force 0.019596 0.000015 NO - RMS Force 0.002333 0.000010 NO - Maximum Displacement 0.365144 0.000060 NO - RMS Displacement 0.080672 0.000040 NO - Predicted change in Energy=-4.984467D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 21:14:34 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.372776 42.093762 23.438111 - 2 8 0 37.105272 43.757777 23.185761 - 3 8 0 39.552689 43.676645 24.139902 - 4 6 0 37.756915 45.019629 23.360836 - 5 6 0 38.803490 44.860080 24.433477 - 6 6 0 35.986846 43.843364 22.297556 - 7 6 0 40.781433 43.589442 24.872131 - 8 1 0 38.202133 45.318096 22.412592 - 9 1 0 37.028018 45.773240 23.667510 - 10 1 0 39.465901 45.728194 24.432166 - 11 1 0 38.351371 44.763434 25.425630 - 12 1 0 36.319442 44.120471 21.293538 - 13 1 0 35.522377 42.860694 22.269145 - 14 1 0 35.274566 44.579579 22.672433 - 15 1 0 41.261541 42.652823 24.597390 - 16 1 0 41.423536 44.430381 24.606351 - 17 1 0 40.579596 43.605703 25.945487 - 18 8 0 39.710645 40.643084 24.164074 - 19 8 0 37.528698 41.586372 25.288011 - 20 6 0 39.230835 39.936124 25.312587 - 21 6 0 38.441513 40.905356 26.153352 - 22 6 0 40.687175 39.905713 23.418936 - 23 6 0 36.498119 42.286123 25.992847 - 24 1 0 38.607198 39.099490 24.981457 - 25 1 0 40.072190 39.546318 25.889236 - 26 1 0 37.889090 40.362404 26.923706 - 27 1 0 39.093708 41.640528 26.636869 - 28 1 0 41.579316 39.760255 24.029643 - 29 1 0 40.281131 38.935219 23.122839 - 30 1 0 40.934093 40.490505 22.536063 - 31 1 0 36.933922 43.039980 26.652834 - 32 1 0 35.864401 42.765883 25.250775 - 33 1 0 35.915051 41.576356 26.580823 - 34 8 0 37.133103 40.777326 22.388568 - 35 8 0 39.200815 42.131081 21.514119 - 36 6 0 37.711851 40.314217 21.165091 - 37 6 0 38.416940 41.475076 20.512575 - 38 6 0 36.178693 39.859740 22.937763 - 39 6 0 40.043297 43.158396 20.975012 - 40 1 0 38.406500 39.498268 21.387157 - 41 1 0 36.928500 39.940366 20.502472 - 42 1 0 39.065589 41.109756 19.713069 - 43 1 0 37.708605 42.194692 20.092761 - 44 1 0 35.340197 39.750425 22.247662 - 45 1 0 36.647754 38.887145 23.105672 - 46 1 0 35.832539 40.272407 23.882863 - 47 1 0 40.768905 42.716563 20.290778 - 48 1 0 39.439932 43.901474 20.444730 - 49 1 0 40.556391 43.627948 21.810440 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.106940 0.000000 - 3 O 2.095286 2.628082 0.000000 - 4 C 2.990979 1.430929 2.373890 0.000000 - 5 C 2.971327 2.378195 1.431085 1.507094 0.000000 - 6 C 3.170905 1.430773 4.017122 2.376407 3.678227 - 7 C 3.177279 4.048005 1.433031 3.671125 2.391485 - 8 H 3.387793 2.058030 2.738971 1.089252 2.157635 - 9 H 3.924227 2.073678 3.315543 1.092369 2.138426 - 10 H 3.923285 3.317926 2.074079 2.137860 1.091976 - 11 H 3.328339 2.753383 2.068181 2.163882 1.094586 - 12 H 3.594847 2.080765 4.330433 2.673674 4.071453 - 13 H 3.174813 2.037277 4.517623 3.293318 4.409940 - 14 H 4.045301 2.071316 4.612060 2.613351 3.953892 - 15 H 3.162506 4.526389 2.043938 4.406046 3.307699 - 16 H 4.016430 4.595419 2.070208 3.916966 2.660671 - 17 H 3.666463 4.439610 2.078391 4.080090 2.648431 - 18 O 2.102708 4.176887 3.037767 4.859670 4.321871 - 19 O 2.095720 3.051843 3.127929 3.943772 3.615590 - 20 C 2.984179 4.862760 3.933227 5.641258 5.020040 - 21 C 2.964720 4.327637 3.601213 5.019368 4.327683 - 22 C 3.185022 5.265245 4.003346 5.894229 5.396603 - 23 C 3.174589 3.227094 3.833713 3.998012 3.790992 - 24 H 3.376764 5.213439 4.748949 6.196567 5.789923 - 25 H 3.922435 5.817884 4.515491 6.458362 5.653751 - 26 H 3.921853 5.110301 4.636952 5.865259 5.221730 - 27 H 3.310169 4.510740 3.254425 4.892620 3.912120 - 28 H 4.009621 6.058828 4.411064 6.535982 5.820353 - 29 H 3.703728 5.774695 4.903688 6.591536 6.245412 - 30 H 3.153485 5.075140 3.825188 5.593539 5.218509 - 31 H 3.646927 3.544742 3.684849 3.928559 3.425433 - 32 H 3.166930 2.605360 3.958156 3.497549 3.700254 - 33 H 4.023029 4.207335 4.858160 5.061314 4.872064 - 34 O 2.090774 3.085350 4.162646 4.396770 4.862173 - 35 O 2.094942 3.135574 3.067135 3.720069 4.015962 - 36 C 2.961455 4.038459 4.852227 5.192709 5.704287 - 37 C 2.990565 3.751949 4.392531 4.594788 5.194338 - 38 C 3.170994 4.014318 5.234286 5.412414 5.842099 - 39 C 3.160845 3.725407 3.244349 3.792609 4.048930 - 40 H 3.308192 4.803289 5.133243 5.899389 6.179538 - 41 H 3.916761 4.669466 5.837554 5.886886 6.570538 - 42 H 3.914612 4.786903 5.140333 5.505082 6.034557 - 43 H 3.412137 3.517655 4.687876 4.320060 5.210076 - 44 H 4.013095 4.478213 6.061425 5.902897 6.548340 - 45 H 3.656311 4.892729 5.696279 6.237203 6.487389 - 46 H 3.157205 3.775395 5.049200 5.148966 5.493311 - 47 H 4.004375 4.784063 4.149300 4.878673 5.061569 - 48 H 3.656087 3.603406 3.703722 3.547745 4.151396 - 49 H 3.125894 3.717336 2.536962 3.489637 3.386907 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.448026 0.000000 - 8 H 2.663750 3.961108 0.000000 - 9 H 2.585583 4.506463 1.777786 0.000000 - 10 H 4.495883 2.549207 2.417430 2.555386 0.000000 - 11 H 4.027698 2.754963 3.067299 2.421148 1.777613 - 12 H 1.093371 5.744361 2.496220 2.978166 4.726093 - 13 H 1.087280 5.913060 3.638748 3.564450 5.334097 - 14 H 1.090820 6.012041 3.030441 2.342990 4.688632 - 15 H 5.876142 1.087769 4.608363 5.340824 3.565043 - 16 H 5.935716 1.090923 3.997256 4.690977 2.355205 - 17 H 5.870029 1.092289 4.589768 4.743532 2.834682 - 18 O 5.252844 3.213869 5.215270 5.810470 5.098050 - 19 O 4.051437 3.842595 4.758920 4.517363 4.651872 - 20 C 5.905963 3.993130 6.199502 6.452178 5.863315 - 21 C 5.433640 3.784318 5.789893 5.645677 5.222223 - 22 C 6.233433 3.961126 6.040038 6.919472 6.034851 - 23 C 4.042471 4.615346 4.991468 4.224686 4.805341 - 24 H 6.047637 4.989882 6.740490 6.982779 6.706624 - 25 H 6.932158 4.228993 6.992682 7.278572 6.380144 - 26 H 6.094004 4.794620 6.708729 6.373493 6.122566 - 27 H 5.773623 3.124257 5.671326 5.492129 4.659212 - 28 H 7.137761 4.001134 6.701479 7.549930 6.343882 - 29 H 6.573573 4.997210 6.750393 7.591965 6.965876 - 30 H 5.981121 3.883803 5.548378 6.666700 5.760571 - 31 H 4.528888 4.275062 4.977733 4.048670 4.309150 - 32 H 3.146023 4.999883 4.475943 3.592343 4.734576 - 33 H 4.846736 5.536589 6.050249 5.228759 5.870521 - 34 O 3.274566 5.233201 4.664976 5.158091 5.842032 - 35 O 3.724954 3.987657 3.458566 4.756412 4.639448 - 36 C 4.088153 5.821647 5.180293 6.044060 6.562134 - 37 C 3.834098 5.391391 4.292436 5.509713 5.878139 - 38 C 4.039298 6.231988 5.844977 6.018585 6.890408 - 39 C 4.321239 3.989760 3.181325 4.814443 4.346166 - 40 H 5.056027 5.875632 5.913009 6.817294 7.014726 - 41 H 4.398003 6.874210 5.847279 6.637002 7.441763 - 42 H 4.861157 5.975691 5.073766 6.444950 6.615140 - 43 H 3.247106 5.850640 3.921841 5.103728 5.865506 - 44 H 4.144007 7.157719 6.262335 6.413970 7.584669 - 45 H 5.064974 6.505327 6.652337 6.919435 7.516747 - 46 H 3.910082 6.039282 5.765037 5.633358 6.577892 - 47 H 5.307064 4.663783 4.225919 5.894051 5.283827 - 48 H 3.919202 4.636687 2.722397 4.439274 4.386026 - 49 H 4.600482 3.070192 2.960020 4.527737 3.531805 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.649335 0.000000 - 13 H 4.646183 1.781617 0.000000 - 14 H 4.132872 1.789943 1.782868 0.000000 - 15 H 3.689140 6.123216 6.196930 6.577365 0.000000 - 16 H 3.196926 6.092828 6.538357 6.447646 1.784947 - 17 H 2.564289 6.328864 6.296506 6.309094 1.786168 - 18 O 4.518455 5.642026 5.103933 6.115537 2.575285 - 19 O 3.284730 4.882598 3.842234 4.569645 3.943146 - 20 C 4.908070 6.491357 5.618567 6.647116 3.466371 - 21 C 3.927145 6.201446 5.237534 5.970450 3.664316 - 22 C 5.751544 6.431065 6.060451 7.190177 3.043890 - 23 C 3.145369 5.047797 3.892063 4.216892 4.977143 - 24 H 5.687091 6.636627 5.569507 6.816848 4.451878 - 25 H 5.513116 7.491758 6.692603 7.661511 3.568445 - 26 H 4.671938 6.948788 5.788585 6.534037 4.693740 - 27 H 3.430847 6.511364 5.772367 6.240243 3.143838 - 28 H 6.115571 7.359621 7.028412 8.050949 2.964839 - 29 H 6.557050 6.777031 6.227670 7.558264 4.117776 - 30 H 5.768706 6.001294 5.914026 6.983508 3.005314 - 31 H 2.546661 5.501554 4.608832 4.579021 4.806561 - 32 H 3.194652 4.207338 3.002680 3.207063 5.437722 - 33 H 4.174636 5.881448 4.516002 4.970421 5.803253 - 34 O 5.157226 3.610783 2.636119 4.241683 5.043847 - 35 O 4.790694 3.508367 3.825350 4.769933 3.745045 - 36 C 6.193279 4.054980 3.535148 5.138652 5.463520 - 37 C 5.912335 3.465186 3.658411 4.917056 5.115130 - 38 C 5.912379 4.569147 3.143807 4.812975 6.032497 - 39 C 5.024615 3.859294 4.711913 5.257547 3.855041 - 40 H 6.635832 5.072409 4.516854 6.105790 5.329923 - 41 H 7.037331 4.297675 3.691427 5.382056 6.549887 - 42 H 6.818564 4.370767 4.706767 5.930376 5.573136 - 43 H 5.954081 2.660876 3.155915 4.273984 5.755426 - 44 H 6.655592 4.578927 3.115674 4.848244 7.000533 - 45 H 6.543339 5.547911 4.213709 5.871725 6.139429 - 46 H 5.375311 4.663612 3.065863 4.508682 5.970846 - 47 H 6.033312 4.772233 5.608990 6.271433 4.335166 - 48 H 5.170813 3.241280 4.445104 4.772082 4.703400 - 49 H 4.384180 4.296685 5.112766 5.435652 3.035654 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784828 0.000000 - 18 O 4.180098 3.564494 0.000000 - 19 O 4.870607 3.717251 2.629434 0.000000 - 20 C 5.050252 3.960496 1.431465 2.370905 0.000000 - 21 C 4.869442 3.450576 2.374175 1.430325 1.506428 - 22 C 4.735484 4.481625 1.432675 4.036587 2.389093 - 23 C 5.547967 4.289753 4.045283 1.431271 3.667831 - 24 H 6.040767 5.012551 2.066009 2.727952 1.094773 - 25 H 5.227428 4.091361 2.076005 3.315516 1.091949 - 26 H 5.866079 4.326052 3.318496 2.074483 2.139556 - 27 H 4.163458 2.558864 2.736827 2.066788 2.162757 - 28 H 4.708178 4.411051 2.071084 4.617976 2.681835 - 29 H 5.805402 5.465330 2.080006 4.392318 2.626771 - 30 H 4.477530 4.631878 2.042186 4.513408 3.304165 - 31 H 5.126201 3.756503 4.432745 2.080740 4.087296 - 32 H 5.838648 4.839523 4.525571 2.040225 4.398208 - 33 H 6.510560 5.126390 4.595455 2.067685 3.910653 - 34 O 6.055674 5.703482 3.132757 3.036086 3.695671 - 35 O 4.448501 4.869555 3.081610 4.163525 4.387151 - 36 C 6.523931 6.473795 3.619010 4.318609 4.433056 - 37 C 5.876432 6.223599 3.962238 4.858616 5.105968 - 38 C 7.154252 6.515104 3.819968 3.213632 3.867970 - 39 C 4.087741 5.019295 4.075238 5.234160 5.464218 - 40 H 6.617511 6.509358 3.274548 4.510806 4.034878 - 41 H 7.563557 7.509434 4.652039 5.096170 5.332726 - 42 H 6.366370 6.882223 4.521650 5.802514 5.723575 - 43 H 6.258715 6.669929 4.794919 5.233836 5.887691 - 44 H 8.029472 7.482538 4.854925 4.171805 4.956341 - 45 H 7.469110 6.766736 3.685762 3.581130 3.555719 - 46 H 7.005100 6.156284 3.905917 2.564741 3.702109 - 47 H 4.689338 5.727315 4.519032 6.062063 5.942648 - 48 H 4.640422 5.625357 4.952162 5.698235 6.282017 - 49 H 3.035285 4.135171 3.894135 5.042663 5.258487 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676862 0.000000 - 23 C 2.389364 5.462560 0.000000 - 24 H 2.159153 2.723558 3.952942 0.000000 - 25 H 2.139123 2.570945 4.504581 1.780427 0.000000 - 26 H 1.092436 4.507911 2.549901 2.425482 2.549912 - 27 H 1.095274 3.987959 2.751116 3.071475 2.429423 - 28 H 3.958181 1.090888 6.004393 3.189991 2.403183 - 29 H 4.055815 1.092887 5.811770 2.506690 2.840783 - 30 H 4.412463 1.087389 5.903512 3.650933 3.588612 - 31 H 2.660626 5.862477 1.092615 4.595739 4.757886 - 32 H 3.304196 5.898759 1.087400 4.586710 5.336546 - 33 H 2.648771 5.963367 1.090621 3.992555 4.677729 - 34 O 3.987722 3.801683 3.958598 3.422157 4.733740 - 35 O 4.858129 3.284792 5.233316 4.643851 5.155768 - 36 C 5.075884 3.754896 5.354323 4.103883 5.336517 - 37 C 5.669528 4.007967 5.862853 5.064633 5.947138 - 38 C 4.068621 4.534319 3.914448 3.263786 4.895789 - 39 C 5.870017 4.119137 6.205466 5.881216 6.098979 - 40 H 4.969681 3.081496 5.711955 3.621918 4.800578 - 41 H 5.928984 4.757583 5.985985 4.856583 6.249423 - 42 H 6.473676 4.220510 6.885590 5.657491 6.450010 - 43 H 6.239416 5.017445 6.023674 5.855519 6.797025 - 44 H 5.119223 5.475963 4.668721 4.309368 5.974486 - 45 H 4.071744 4.177623 4.462199 2.720860 4.462006 - 46 H 3.516033 4.890520 2.991669 3.206458 4.746301 - 47 H 6.562544 4.206296 7.137120 6.305447 6.471368 - 48 H 6.523950 5.134941 6.484228 6.658407 7.000698 - 49 H 5.544915 4.057018 5.980183 5.861879 5.790572 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779601 0.000000 - 28 H 4.728208 4.063410 0.000000 - 29 H 4.712250 4.590977 1.785570 0.000000 - 30 H 5.342271 4.639631 1.783355 1.785939 0.000000 - 31 H 2.855719 2.573596 6.262381 6.365039 6.280843 - 32 H 3.560165 3.690001 6.571546 6.221704 6.184560 - 33 H 2.342665 3.179799 6.472298 6.164082 6.536814 - 34 O 4.616401 4.757852 4.847305 3.720563 3.814649 - 35 O 5.840588 5.147299 4.195944 3.737458 2.596173 - 36 C 5.761544 5.797326 4.844566 3.512209 3.506207 - 37 C 6.528343 6.163795 5.031004 4.091400 3.376380 - 38 C 4.366449 5.035068 5.510792 4.209393 4.813840 - 39 C 6.917018 5.938204 4.820527 4.743938 3.216837 - 40 H 5.627417 5.711480 4.137406 2.616077 2.948431 - 41 H 6.506389 6.723801 5.839816 4.372273 4.525806 - 42 H 7.344111 6.944171 5.174242 4.222876 3.441522 - 43 H 7.074721 6.712002 6.033899 5.140373 4.390645 - 44 H 5.360669 6.076716 6.488618 5.083633 5.650006 - 45 H 4.277229 5.102271 5.092774 3.633735 4.611716 - 46 H 3.672088 4.482358 5.771420 4.706981 5.280842 - 47 H 7.604679 6.651091 4.834835 4.749427 3.166059 - 48 H 7.543690 6.601086 5.880328 5.704697 4.270937 - 49 H 6.627500 5.420673 4.574963 4.880559 3.242335 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784594 0.000000 - 33 H 1.784791 1.785095 0.000000 - 34 O 4.831485 3.708935 4.438142 0.000000 - 35 O 5.689577 5.049478 6.064276 2.621593 0.000000 - 36 C 6.176591 5.110435 5.843940 1.430494 2.374833 - 37 C 6.507768 5.534634 6.564551 2.377907 1.431047 - 38 C 4.948338 3.727529 4.035860 1.433344 4.039675 - 39 C 6.474558 5.991610 7.139354 4.017072 1.433802 - 40 H 6.514565 5.662783 6.123718 2.064061 2.752955 - 41 H 6.887277 5.626920 6.375726 2.073577 3.314525 - 42 H 7.511997 6.607310 7.570313 3.317123 2.074891 - 43 H 6.659520 5.507491 6.759743 2.758779 2.061795 - 44 H 5.724218 4.287945 4.737169 2.070964 4.594560 - 45 H 5.469030 4.501080 4.454816 2.079083 4.424284 - 46 H 4.067585 2.844226 2.997679 2.044340 4.517842 - 47 H 7.435553 6.975540 8.026496 4.623897 2.073224 - 48 H 6.750023 6.096889 7.448664 4.342841 2.082080 - 49 H 6.075917 5.881652 6.964741 4.492124 2.041078 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.506824 0.000000 - 38 C 2.387360 3.674315 0.000000 - 39 C 3.682543 2.385886 5.446897 0.000000 - 40 H 1.094360 2.161659 2.738277 4.030571 0.000000 - 41 H 1.092001 2.137964 2.549383 4.503440 1.778370 - 42 H 2.138658 1.092435 4.505037 2.597179 2.415339 - 43 H 2.164738 1.093541 3.985808 2.675422 3.071355 - 44 H 2.667314 3.930814 1.091451 5.945844 3.194724 - 45 H 2.633381 4.068361 1.092773 5.857731 2.533762 - 46 H 3.304519 4.414111 1.087810 5.874948 3.667848 - 47 H 3.985131 2.668750 6.019801 1.090825 4.140100 - 48 H 4.046429 2.634107 5.760772 1.094264 4.619997 - 49 H 4.414600 3.300994 5.885107 1.087053 4.674982 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.560816 0.000000 - 43 H 2.420416 1.778386 0.000000 - 44 H 2.367377 4.706431 4.028324 0.000000 - 45 H 2.822188 4.721830 4.598142 1.786376 0.000000 - 46 H 3.569093 5.342372 4.645393 1.785707 1.785371 - 47 H 4.743500 2.411817 3.110788 6.488316 6.290625 - 48 H 4.690522 2.910180 2.456518 6.106521 6.326165 - 49 H 5.335788 3.600381 3.621399 6.514217 6.279354 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.576069 0.000000 - 48 H 6.164752 1.787144 0.000000 - 49 H 6.153809 1.784701 1.785066 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3640693 0.3631307 0.3177687 - Leave Link 202 at Wed May 18 21:14:34 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2038.4380352917 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2912 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.31D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 209 - GePol: Fraction of low-weight points (<1% of avg) = 7.18% - GePol: Cavity surface area = 369.488 Ang**2 - GePol: Cavity volume = 452.539 Ang**3 - Leave Link 301 at Wed May 18 21:14:34 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50993 LenP2D= 108259. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.21D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 21:14:36 2022, MaxMem= 6039797760 cpu: 38.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 21:14:36 2022, MaxMem= 6039797760 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.021351 -0.003578 0.038425 - Rot= 1.000000 0.000382 0.000131 0.000230 Ang= 0.05 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.214786 0.302944 -0.195580 - Rot= 0.999997 -0.002038 -0.000838 0.000721 Ang= -0.27 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.20D-01 - Max alpha theta= 3.292 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 21:14:38 2022, MaxMem= 6039797760 cpu: 37.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25439232. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 425. - Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2701 1402. - Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 425. - Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 2819 2801. - E= -1126.64214313867 - DIIS: error= 4.48D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64214313867 IErMin= 1 ErrMin= 4.48D-04 - ErrMax= 4.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-04 BMatP= 4.95D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 34.060 Goal= None Shift= 0.000 - RMSDP=3.47D-05 MaxDP=1.95D-03 OVMax= 3.09D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.47D-05 CP: 1.00D+00 - E= -1126.64272392085 Delta-E= -0.000580782186 Rises=F Damp=F - DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64272392085 IErMin= 2 ErrMin= 1.08D-04 - ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 4.95D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 - Coeff-Com: -0.124D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.07D-06 MaxDP=6.14D-04 DE=-5.81D-04 OVMax= 1.06D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.23D-06 CP: 1.00D+00 1.19D+00 - E= -1126.64276364203 Delta-E= -0.000039721176 Rises=F Damp=F - DIIS: error= 7.38D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64276364203 IErMin= 3 ErrMin= 7.38D-05 - ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 2.08D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.729D-01 0.430D+00 0.643D+00 - Coeff: -0.729D-01 0.430D+00 0.643D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.67D-06 MaxDP=3.12D-04 DE=-3.97D-05 OVMax= 3.22D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.48D-06 CP: 1.00D+00 1.22D+00 9.74D-01 - E= -1126.64276934542 Delta-E= -0.000005703386 Rises=F Damp=F - DIIS: error= 2.82D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64276934542 IErMin= 4 ErrMin= 2.82D-05 - ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-07 BMatP= 7.31D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-02-0.987D-01 0.210D+00 0.888D+00 - Coeff: 0.160D-02-0.987D-01 0.210D+00 0.888D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=9.04D-05 DE=-5.70D-06 OVMax= 1.63D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.94D-07 CP: 1.00D+00 1.23D+00 1.15D+00 1.12D+00 - E= -1126.64277031592 Delta-E= -0.000000970502 Rises=F Damp=F - DIIS: error= 5.33D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64277031592 IErMin= 5 ErrMin= 5.33D-06 - ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 9.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.475D-02-0.603D-01 0.385D-01 0.310D+00 0.707D+00 - Coeff: 0.475D-02-0.603D-01 0.385D-01 0.310D+00 0.707D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.87D-07 MaxDP=3.04D-05 DE=-9.71D-07 OVMax= 3.69D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.60D-07 CP: 1.00D+00 1.24D+00 1.18D+00 1.19D+00 1.10D+00 - E= -1126.64277037493 Delta-E= -0.000000059008 Rises=F Damp=F - DIIS: error= 9.74D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64277037493 IErMin= 6 ErrMin= 9.74D-07 - ErrMax= 9.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.860D-03-0.347D-02-0.103D-01-0.192D-01 0.124D+00 0.908D+00 - Coeff: 0.860D-03-0.347D-02-0.103D-01-0.192D-01 0.124D+00 0.908D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.76D-07 MaxDP=1.25D-05 DE=-5.90D-08 OVMax= 1.68D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.00D-08 CP: 1.00D+00 1.24D+00 1.19D+00 1.21D+00 1.25D+00 - CP: 1.21D+00 - E= -1126.64277037900 Delta-E= -0.000000004074 Rises=F Damp=F - DIIS: error= 3.70D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64277037900 IErMin= 7 ErrMin= 3.70D-07 - ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.130D-03 0.322D-02-0.470D-02-0.243D-01-0.243D-01 0.183D+00 - Coeff-Com: 0.867D+00 - Coeff: -0.130D-03 0.322D-02-0.470D-02-0.243D-01-0.243D-01 0.183D+00 - Coeff: 0.867D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.58D-08 MaxDP=3.58D-06 DE=-4.07D-09 OVMax= 5.99D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.25D-08 CP: 1.00D+00 1.24D+00 1.20D+00 1.22D+00 1.28D+00 - CP: 1.32D+00 1.17D+00 - E= -1126.64277037931 Delta-E= -0.000000000314 Rises=F Damp=F - DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64277037931 IErMin= 8 ErrMin= 2.29D-07 - ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 2.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.139D-03 0.176D-02-0.109D-02-0.892D-02-0.234D-01-0.794D-02 - Coeff-Com: 0.406D+00 0.634D+00 - Coeff: -0.139D-03 0.176D-02-0.109D-02-0.892D-02-0.234D-01-0.794D-02 - Coeff: 0.406D+00 0.634D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.51D-08 MaxDP=9.70D-07 DE=-3.14D-10 OVMax= 1.77D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.28D-09 CP: 1.00D+00 1.24D+00 1.20D+00 1.22D+00 1.29D+00 - CP: 1.35D+00 1.27D+00 1.04D+00 - E= -1126.64277037939 Delta-E= -0.000000000080 Rises=F Damp=F - DIIS: error= 4.76D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64277037939 IErMin= 9 ErrMin= 4.76D-08 - ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 7.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.171D-05-0.210D-03 0.591D-03 0.240D-02-0.717D-03-0.318D-01 - Coeff-Com: -0.544D-01 0.103D+00 0.981D+00 - Coeff: -0.171D-05-0.210D-03 0.591D-03 0.240D-02-0.717D-03-0.318D-01 - Coeff: -0.544D-01 0.103D+00 0.981D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.33D-09 MaxDP=5.14D-07 DE=-8.05D-11 OVMax= 1.06D-06 - - Error on total polarization charges = 0.03940 - SCF Done: E(RwB97X) = -1126.64277038 A.U. after 9 cycles - NFock= 9 Conv=0.73D-08 -V/T= 2.0043 - KE= 1.121844481170D+03 PE=-6.678549440297D+03 EE= 2.391624153455D+03 - Leave Link 502 at Wed May 18 21:20:52 2022, MaxMem= 6039797760 cpu: 10435.9 elap: 374.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50993 LenP2D= 108259. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 202 - Leave Link 701 at Wed May 18 21:20:57 2022, MaxMem= 6039797760 cpu: 134.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:20:57 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 21:24:10 2022, MaxMem= 6039797760 cpu: 5394.5 elap: 193.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45065376D+02 1.59093985D+02 8.86388364D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000525495 0.000516560 -0.000062162 - 2 8 0.000589800 0.001219860 0.000592738 - 3 8 0.000285405 -0.000283853 0.000195190 - 4 6 -0.000503880 -0.001323743 0.003030362 - 5 6 0.000205898 -0.000357676 -0.000324020 - 6 6 -0.000554394 -0.002258683 -0.000586632 - 7 6 -0.000605342 0.000492394 -0.000070356 - 8 1 0.001663905 0.000973701 -0.002789808 - 9 1 -0.000117941 -0.000016733 -0.000321632 - 10 1 -0.000194638 0.000124963 -0.000072346 - 11 1 0.000289687 -0.000306968 0.000078911 - 12 1 0.001296627 0.000846343 0.000838703 - 13 1 -0.000303105 0.000130573 -0.000319090 - 14 1 0.000287865 0.000212904 -0.000148836 - 15 1 -0.000395063 0.000373386 -0.000020490 - 16 1 -0.000021742 -0.000064135 -0.000086849 - 17 1 0.000237697 -0.000080089 0.000103911 - 18 8 -0.000054353 -0.000451681 -0.000341323 - 19 8 0.000408939 -0.000077749 -0.000018495 - 20 6 -0.000240390 -0.000028487 -0.000206673 - 21 6 0.000453920 0.000246260 0.000086186 - 22 6 -0.000314643 0.000163593 0.000289200 - 23 6 -0.000258565 -0.000053424 -0.000116036 - 24 1 0.000063366 0.000178861 -0.000045017 - 25 1 0.000118226 0.000007903 -0.000001056 - 26 1 0.000048212 -0.000066713 -0.000158675 - 27 1 -0.000276144 -0.000207253 -0.000233672 - 28 1 0.000055954 -0.000096851 0.000118687 - 29 1 -0.000117112 0.000029746 0.000075501 - 30 1 0.000042706 0.000023494 0.000023086 - 31 1 0.000085498 0.000081599 -0.000115128 - 32 1 0.000153212 -0.000108947 0.000321361 - 33 1 0.000064106 0.000095823 -0.000009104 - 34 8 -0.000527712 -0.000119887 0.000192416 - 35 8 0.000291007 0.000863289 -0.000417528 - 36 6 -0.000361494 -0.000218541 -0.000208402 - 37 6 0.000366490 0.000379838 0.000306866 - 38 6 0.000295162 -0.000198700 -0.000181485 - 39 6 -0.000146339 0.000116226 0.000007315 - 40 1 -0.000189684 -0.000014000 0.000176622 - 41 1 0.000198292 -0.000065142 0.000098524 - 42 1 -0.000256410 0.000120443 -0.000072837 - 43 1 0.001050334 0.000571105 -0.001596261 - 44 1 0.000283364 0.000172228 0.000191557 - 45 1 -0.000176842 0.000318441 0.000141238 - 46 1 0.000300937 -0.000031208 -0.000404509 - 47 1 -0.000100186 -0.000157617 0.000019706 - 48 1 -0.003081236 -0.001492536 0.001808179 - 49 1 0.000186103 -0.000178916 0.000232163 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003081236 RMS 0.000639570 - Leave Link 716 at Wed May 18 21:24:10 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005758291 RMS 0.000664682 - Search for a local minimum. - Step number 16 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .66468D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 2 3 1 5 4 - 10 9 12 11 13 - 14 16 - DE= -1.38D-04 DEPred=-4.98D-04 R= 2.78D-01 - Trust test= 2.78D-01 RLast= 1.61D-01 DXMaxT set to 5.00D-02 - ITU= 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00000 0.00032 0.00067 0.00076 - Eigenvalues --- 0.00144 0.00222 0.00300 0.00359 0.00394 - Eigenvalues --- 0.00444 0.00631 0.00660 0.00790 0.01101 - Eigenvalues --- 0.01178 0.01255 0.01628 0.01858 0.02292 - Eigenvalues --- 0.02472 0.02562 0.02939 0.03096 0.03353 - Eigenvalues --- 0.03589 0.04014 0.04216 0.04475 0.04552 - Eigenvalues --- 0.04655 0.04745 0.04968 0.05204 0.05263 - Eigenvalues --- 0.05414 0.05534 0.05749 0.06089 0.06194 - Eigenvalues --- 0.06227 0.06246 0.06281 0.06325 0.06378 - Eigenvalues --- 0.06402 0.06474 0.06591 0.06614 0.06678 - Eigenvalues --- 0.07016 0.07117 0.07685 0.07744 0.08072 - Eigenvalues --- 0.08309 0.08338 0.08616 0.08727 0.08928 - Eigenvalues --- 0.09235 0.09899 0.10912 0.11312 0.11751 - Eigenvalues --- 0.12003 0.12145 0.12639 0.13000 0.13353 - Eigenvalues --- 0.13406 0.13565 0.13606 0.14115 0.15662 - Eigenvalues --- 0.16841 0.17618 0.17904 0.18288 0.18613 - Eigenvalues --- 0.18688 0.18860 0.19096 0.19128 0.19278 - Eigenvalues --- 0.19513 0.19769 0.19926 0.20478 0.21906 - Eigenvalues --- 0.24193 0.24574 0.25486 0.27770 0.27949 - Eigenvalues --- 0.28265 0.29286 0.30582 0.31023 0.31383 - Eigenvalues --- 0.32044 0.32457 0.33458 0.33948 0.33989 - Eigenvalues --- 0.34023 0.34098 0.34133 0.34231 0.34264 - Eigenvalues --- 0.34345 0.34383 0.34439 0.34478 0.34525 - Eigenvalues --- 0.34634 0.34660 0.34778 0.34934 0.35083 - Eigenvalues --- 0.35294 0.35349 0.35480 0.35620 0.35703 - Eigenvalues --- 0.35784 0.35933 0.36050 0.36142 0.36344 - Eigenvalues --- 0.36976 0.37660 0.37917 0.38117 0.42243 - Eigenvalues --- 0.80449 1.18750 4.78047 6.83235 20.90249 - Eigenvalues --- 77.92471 - RFO step: Lambda=-1.19997193D-03 EMin= 6.50255776D-08 - Quartic linear search produced a step of -0.25229. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.135 - Iteration 1 RMS(Cart)= 0.01472011 RMS(Int)= 0.00007578 - Iteration 2 RMS(Cart)= 0.00012877 RMS(Int)= 0.00002230 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002230 - ITry= 1 IFail=0 DXMaxC= 6.54D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.98154 -0.00135 0.00034 -0.00945 -0.00911 3.97243 - R2 3.95952 0.00028 -0.00136 0.00193 0.00057 3.96009 - R3 3.97354 0.00006 0.00144 -0.00645 -0.00501 3.96854 - R4 3.96034 -0.00025 -0.00159 0.00595 0.00436 3.96469 - R5 3.95099 0.00036 0.00016 -0.00151 -0.00135 3.94964 - R6 3.95887 -0.00184 0.00055 -0.01731 -0.01676 3.94210 - R7 2.70406 -0.00031 -0.00050 -0.00025 -0.00076 2.70330 - R8 2.70377 -0.00045 0.00066 -0.00180 -0.00114 2.70263 - R9 2.70436 -0.00082 -0.00176 -0.00214 -0.00391 2.70045 - R10 2.70804 -0.00080 -0.00066 0.00055 -0.00011 2.70793 - R11 2.84800 -0.00057 -0.00065 -0.00024 -0.00088 2.84712 - R12 2.05839 0.00339 0.00756 0.00149 0.00905 2.06743 - R13 2.06428 -0.00003 0.00014 -0.00026 -0.00012 2.06416 - R14 2.06354 -0.00002 -0.00013 0.00016 0.00004 2.06357 - R15 2.06847 -0.00004 -0.00027 0.00129 0.00102 2.06949 - R16 2.06617 -0.00015 -0.00226 -0.00206 -0.00432 2.06185 - R17 2.05466 0.00003 0.00007 -0.00063 -0.00056 2.05410 - R18 2.06135 -0.00011 -0.00012 0.00091 0.00079 2.06214 - R19 2.05559 -0.00051 -0.00021 -0.00001 -0.00022 2.05536 - R20 2.06155 -0.00003 -0.00009 0.00024 0.00015 2.06169 - R21 2.06413 0.00005 0.00009 0.00017 0.00026 2.06439 - R22 2.70508 -0.00041 -0.00014 0.00009 -0.00004 2.70503 - R23 2.70736 -0.00060 -0.00021 -0.00071 -0.00092 2.70644 - R24 2.70292 -0.00024 0.00001 0.00001 0.00002 2.70295 - R25 2.70471 0.00005 0.00025 -0.00081 -0.00056 2.70415 - R26 2.84674 -0.00030 -0.00032 0.00005 -0.00027 2.84647 - R27 2.06882 -0.00018 -0.00006 -0.00001 -0.00007 2.06875 - R28 2.06348 0.00009 0.00003 0.00011 0.00014 2.06363 - R29 2.06440 -0.00010 -0.00003 -0.00003 -0.00006 2.06434 - R30 2.06977 -0.00039 -0.00006 -0.00056 -0.00062 2.06914 - R31 2.06148 0.00014 0.00007 0.00007 0.00014 2.06162 - R32 2.06526 -0.00002 -0.00014 0.00022 0.00008 2.06533 - R33 2.05487 -0.00001 0.00012 -0.00025 -0.00013 2.05473 - R34 2.06474 0.00002 -0.00013 0.00023 0.00010 2.06484 - R35 2.05489 -0.00034 -0.00010 0.00005 -0.00005 2.05484 - R36 2.06097 -0.00011 0.00004 -0.00009 -0.00005 2.06092 - R37 2.70324 0.00059 0.00009 0.00232 0.00241 2.70565 - R38 2.70863 -0.00071 -0.00041 -0.00042 -0.00083 2.70780 - R39 2.70429 -0.00064 -0.00027 -0.00620 -0.00647 2.69781 - R40 2.70949 -0.00388 -0.00002 -0.00522 -0.00524 2.70426 - R41 2.84749 0.00084 0.00040 0.00256 0.00298 2.85047 - R42 2.06804 -0.00005 0.00001 -0.00021 -0.00020 2.06784 - R43 2.06358 -0.00019 -0.00007 -0.00018 -0.00025 2.06333 - R44 2.06440 -0.00013 0.00005 -0.00023 -0.00018 2.06422 - R45 2.06649 0.00028 0.00006 0.00145 0.00151 2.06800 - R46 2.06254 -0.00037 -0.00009 -0.00035 -0.00044 2.06210 - R47 2.06504 -0.00032 0.00001 -0.00047 -0.00046 2.06458 - R48 2.05566 -0.00046 -0.00031 -0.00014 -0.00044 2.05522 - R49 2.06136 -0.00000 -0.00011 0.00001 -0.00010 2.06126 - R50 2.06786 -0.00020 -0.00082 -0.00247 -0.00328 2.06457 - R51 2.05423 0.00018 0.00008 -0.00029 -0.00021 2.05402 - A1 1.35128 -0.00034 0.00012 0.00151 0.00161 1.35289 - A2 1.62546 0.00072 0.00078 0.00118 0.00196 1.62742 - A3 1.65134 0.00023 0.00037 -0.00120 -0.00085 1.65049 - A4 1.68476 -0.00137 -0.00174 -0.01231 -0.01404 1.67071 - A5 1.61807 0.00006 0.00160 -0.00371 -0.00208 1.61599 - A6 1.68510 0.00006 -0.00061 0.00411 0.00351 1.68861 - A7 1.64243 0.00002 -0.00068 -0.00556 -0.00623 1.63619 - A8 1.35357 -0.00010 0.00029 -0.00047 -0.00018 1.35339 - A9 1.68723 0.00002 -0.00210 0.00374 0.00166 1.68889 - A10 1.64876 0.00082 0.00015 0.01217 0.01231 1.66107 - A11 1.62268 0.00042 0.00169 -0.00198 -0.00029 1.62239 - A12 1.35364 -0.00061 -0.00061 0.00167 0.00105 1.35470 - A13 1.99089 0.00027 -0.00151 -0.00330 -0.00480 1.98609 - A14 2.20415 -0.00091 -0.00420 0.01285 0.00866 2.21281 - A15 1.95971 0.00036 0.00234 -0.00462 -0.00220 1.95752 - A16 1.98081 0.00022 0.00021 0.00029 0.00051 1.98132 - A17 2.22436 0.00049 0.00099 0.00070 0.00169 2.22605 - A18 1.97620 -0.00064 -0.00007 -0.00253 -0.00259 1.97361 - A19 1.88596 0.00014 0.00028 0.00347 0.00372 1.88968 - A20 1.89786 0.00022 0.00081 -0.00575 -0.00494 1.89292 - A21 1.91649 -0.00029 0.00030 -0.00325 -0.00293 1.91356 - A22 1.94417 -0.00046 0.00027 -0.00295 -0.00266 1.94152 - A23 1.91409 0.00041 -0.00020 -0.00215 -0.00235 1.91174 - A24 1.90508 -0.00002 -0.00143 0.01042 0.00899 1.91407 - A25 1.88083 -0.00054 -0.00064 -0.00467 -0.00530 1.87553 - A26 1.91729 0.00032 0.00053 -0.00245 -0.00192 1.91536 - A27 1.90622 -0.00009 -0.00044 0.00563 0.00519 1.91141 - A28 1.91372 -0.00035 0.00070 0.00032 0.00100 1.91472 - A29 1.94726 0.00070 0.00004 0.00098 0.00102 1.94828 - A30 1.89847 -0.00005 -0.00018 0.00014 -0.00004 1.89843 - A31 1.92562 -0.00257 0.00187 0.00701 0.00885 1.93447 - A32 1.87139 0.00134 0.00003 0.00337 0.00337 1.87476 - A33 1.91501 0.00007 -0.00063 -0.00399 -0.00462 1.91039 - A34 1.91241 0.00077 -0.00039 0.00710 0.00665 1.91906 - A35 1.92107 0.00038 -0.00030 -0.01450 -0.01480 1.90627 - A36 1.91774 0.00002 -0.00058 0.00157 0.00099 1.91873 - A37 1.87737 -0.00043 -0.00034 -0.00013 -0.00047 1.87689 - A38 1.91058 -0.00011 0.00008 -0.00029 -0.00021 1.91038 - A39 1.92065 0.00048 0.00004 0.00075 0.00080 1.92145 - A40 1.92029 0.00010 0.00003 0.00043 0.00045 1.92074 - A41 1.92045 -0.00001 0.00025 -0.00145 -0.00120 1.91925 - A42 1.91420 -0.00004 -0.00006 0.00068 0.00062 1.91482 - A43 1.98719 0.00002 -0.00067 0.00253 0.00187 1.98906 - A44 2.22585 0.00046 0.00106 -0.00234 -0.00128 2.22457 - A45 1.97314 -0.00046 -0.00049 -0.00010 -0.00059 1.97255 - A46 1.97389 0.00002 -0.00012 -0.00140 -0.00151 1.97238 - A47 2.22224 -0.00002 0.00026 -0.00060 -0.00033 2.22190 - A48 1.97618 -0.00002 -0.00065 0.00140 0.00075 1.97692 - A49 1.88144 -0.00003 0.00029 -0.00042 -0.00013 1.88131 - A50 1.90253 -0.00000 -0.00008 -0.00107 -0.00116 1.90138 - A51 1.91957 -0.00004 0.00016 -0.00053 -0.00037 1.91920 - A52 1.94123 0.00009 -0.00002 0.00036 0.00034 1.94158 - A53 1.91629 -0.00006 -0.00020 0.00081 0.00061 1.91690 - A54 1.90270 0.00004 -0.00014 0.00081 0.00067 1.90336 - A55 1.87871 0.00006 0.00020 -0.00037 -0.00017 1.87854 - A56 1.91829 -0.00001 0.00007 -0.00032 -0.00025 1.91805 - A57 1.90446 -0.00007 -0.00019 0.00018 -0.00001 1.90446 - A58 1.91639 -0.00008 0.00025 -0.00166 -0.00141 1.91498 - A59 1.94577 0.00005 -0.00014 0.00096 0.00082 1.94658 - A60 1.90013 0.00006 -0.00019 0.00119 0.00099 1.90112 - A61 1.91229 -0.00004 -0.00002 -0.00000 -0.00002 1.91226 - A62 1.92273 -0.00023 0.00018 -0.00076 -0.00059 1.92214 - A63 1.87577 0.00008 -0.00003 0.00001 -0.00002 1.87575 - A64 1.91464 0.00005 -0.00006 -0.00028 -0.00034 1.91431 - A65 1.91829 0.00004 -0.00023 0.00120 0.00098 1.91926 - A66 1.91980 0.00011 0.00015 -0.00016 -0.00000 1.91979 - A67 1.92579 -0.00017 0.00005 -0.00009 -0.00003 1.92576 - A68 1.87472 0.00015 0.00030 -0.00050 -0.00020 1.87452 - A69 1.90951 0.00010 -0.00010 0.00009 -0.00001 1.90950 - A70 1.91799 -0.00008 -0.00014 0.00009 -0.00004 1.91794 - A71 1.91411 0.00005 -0.00019 0.00089 0.00070 1.91481 - A72 1.92141 -0.00005 0.00008 -0.00051 -0.00044 1.92097 - A73 1.97501 0.00008 0.00095 -0.00508 -0.00413 1.97088 - A74 2.22125 -0.00048 -0.00077 0.00382 0.00305 2.22430 - A75 1.97127 0.00037 0.00042 0.00066 0.00109 1.97235 - A76 2.00213 0.00179 0.00095 0.00539 0.00641 2.00854 - A77 2.20226 -0.00167 0.00396 -0.01612 -0.01217 2.19009 - A78 1.96834 -0.00049 0.00005 0.00973 0.00995 1.97829 - A79 1.88628 -0.00034 -0.00068 -0.00039 -0.00104 1.88524 - A80 1.90142 -0.00029 0.00042 0.00059 0.00099 1.90241 - A81 1.91727 0.00036 0.00018 -0.00043 -0.00025 1.91702 - A82 1.94471 0.00052 -0.00017 0.00338 0.00320 1.94790 - A83 1.91416 -0.00014 0.00033 -0.00260 -0.00228 1.91188 - A84 1.89992 -0.00011 -0.00007 -0.00056 -0.00061 1.89931 - A85 1.88221 -0.00112 0.00124 -0.00340 -0.00221 1.88000 - A86 1.91799 0.00040 -0.00045 0.00350 0.00307 1.92105 - A87 1.89846 0.00009 -0.00046 -0.00353 -0.00399 1.89447 - A88 1.91467 0.00054 -0.00053 0.00361 0.00305 1.91772 - A89 1.94993 0.00092 0.00081 -0.00077 0.00007 1.95000 - A90 1.90044 -0.00083 -0.00061 0.00062 0.00000 1.90044 - A91 1.91070 -0.00009 -0.00002 -0.00060 -0.00062 1.91008 - A92 1.92072 0.00023 0.00003 0.00056 0.00059 1.92131 - A93 1.87751 -0.00037 -0.00005 -0.00095 -0.00100 1.87651 - A94 1.91534 0.00011 -0.00006 0.00104 0.00098 1.91632 - A95 1.92076 0.00014 -0.00002 0.00055 0.00054 1.92129 - A96 1.91849 -0.00002 0.00011 -0.00064 -0.00052 1.91796 - A97 1.91399 0.00093 -0.00027 0.00149 0.00123 1.91521 - A98 1.92279 -0.00576 -0.00300 -0.00366 -0.00665 1.91614 - A99 1.87326 0.00056 0.00071 -0.00160 -0.00089 1.87236 - A100 1.91544 0.00235 0.00051 0.00206 0.00258 1.91802 - A101 1.92096 0.00026 0.00060 -0.00007 0.00053 1.92149 - A102 1.91704 0.00158 0.00143 0.00168 0.00310 1.92013 - A103 2.96936 -0.00028 0.00172 -0.00220 -0.00048 2.96888 - A104 3.00263 -0.00011 0.00048 0.00031 0.00076 3.00338 - A105 3.31022 -0.00065 -0.00096 -0.01113 -0.01208 3.29813 - A106 2.95897 0.00060 0.00140 -0.00029 0.00109 2.96006 - A107 2.98002 -0.00039 -0.00099 -0.00203 -0.00305 2.97697 - A108 3.29490 0.00017 -0.00110 0.00111 0.00002 3.29493 - D1 0.19178 -0.00023 0.00113 0.00495 0.00607 0.19786 - D2 2.76580 -0.00063 -0.00458 0.01283 0.00820 2.77399 - D3 1.86760 -0.00034 0.00034 0.00895 0.00930 1.87690 - D4 -1.84157 -0.00074 -0.00538 0.01683 0.01142 -1.83015 - D5 -2.78824 0.00016 0.00212 0.00699 0.00913 -2.77911 - D6 -0.21422 -0.00024 -0.00359 0.01486 0.01125 -0.20297 - D7 -1.42731 -0.00051 0.00144 0.00784 0.00928 -1.41803 - D8 1.14671 -0.00091 -0.00427 0.01571 0.01140 1.15811 - D9 0.29410 0.00048 -0.00008 -0.00278 -0.00287 0.29122 - D10 2.92935 0.00046 0.00253 -0.00708 -0.00456 2.92479 - D11 -2.66487 -0.00012 -0.00147 -0.00249 -0.00397 -2.66884 - D12 -0.02961 -0.00014 0.00113 -0.00679 -0.00566 -0.03527 - D13 -1.30744 -0.00022 -0.00103 -0.00326 -0.00430 -1.31174 - D14 1.32782 -0.00023 0.00157 -0.00756 -0.00599 1.32183 - D15 1.96586 -0.00095 -0.00171 -0.01413 -0.01585 1.95002 - D16 -1.68206 -0.00096 0.00090 -0.01843 -0.01754 -1.69960 - D17 1.87542 0.00008 -0.00207 0.00492 0.00286 1.87829 - D18 -1.76182 0.00000 -0.00252 0.00532 0.00282 -1.75899 - D19 0.19794 0.00004 -0.00110 -0.00008 -0.00118 0.19675 - D20 2.84388 -0.00004 -0.00155 0.00032 -0.00122 2.84266 - D21 -1.40052 -0.00038 -0.00333 0.00283 -0.00051 -1.40103 - D22 1.24543 -0.00045 -0.00377 0.00323 -0.00055 1.24488 - D23 -2.76133 0.00015 -0.00261 -0.00032 -0.00294 -2.76427 - D24 -0.11538 0.00007 -0.00306 0.00009 -0.00298 -0.11836 - D25 -2.65295 0.00022 -0.00110 0.00328 0.00218 -2.65077 - D26 -0.03840 0.00015 -0.00243 0.00236 -0.00007 -0.03847 - D27 -1.29703 -0.00005 -0.00092 0.00505 0.00411 -1.29292 - D28 1.31752 -0.00011 -0.00225 0.00413 0.00187 1.31939 - D29 0.29714 -0.00001 0.00090 0.00029 0.00118 0.29833 - D30 2.91169 -0.00008 -0.00043 -0.00063 -0.00107 2.91063 - D31 1.97582 -0.00008 -0.00161 0.00453 0.00293 1.97875 - D32 -1.69282 -0.00015 -0.00294 0.00361 0.00069 -1.69213 - D33 1.98043 -0.00101 0.00081 -0.00988 -0.00907 1.97136 - D34 -1.69998 -0.00095 0.00231 -0.01138 -0.00906 -1.70905 - D35 -1.31486 -0.00030 0.00216 -0.00951 -0.00734 -1.32220 - D36 1.28791 -0.00023 0.00366 -0.01101 -0.00734 1.28057 - D37 -2.67284 -0.00024 0.00176 -0.00892 -0.00717 -2.68002 - D38 -0.07007 -0.00017 0.00326 -0.01042 -0.00717 -0.07724 - D39 0.31045 0.00048 0.00271 0.00240 0.00509 0.31554 - D40 2.91323 0.00054 0.00421 0.00089 0.00509 2.91832 - D41 -1.46105 -0.00049 -0.00476 -0.00244 -0.00717 -1.46822 - D42 1.15413 -0.00132 0.00675 -0.00103 0.00568 1.15981 - D43 -2.81871 -0.00008 -0.00473 -0.00279 -0.00754 -2.82625 - D44 -0.20353 -0.00091 0.00678 -0.00139 0.00531 -0.19822 - D45 1.84052 -0.00020 -0.00629 0.00047 -0.00579 1.83473 - D46 -1.82748 -0.00104 0.00522 0.00187 0.00706 -1.82043 - D47 0.16746 -0.00002 -0.00407 -0.00086 -0.00494 0.16252 - D48 2.78264 -0.00085 0.00744 0.00055 0.00791 2.79054 - D49 -0.60695 -0.00009 -0.00197 -0.00755 -0.00953 -0.61648 - D50 1.50571 -0.00043 -0.00101 -0.01242 -0.01342 1.49228 - D51 -2.69410 -0.00049 -0.00208 -0.00515 -0.00721 -2.70131 - D52 3.02200 0.00068 0.00501 -0.02010 -0.01514 3.00686 - D53 -1.14852 0.00034 0.00597 -0.02497 -0.01903 -1.16756 - D54 0.93485 0.00027 0.00490 -0.01769 -0.01281 0.92204 - D55 -1.46678 -0.00044 -0.00062 -0.02241 -0.02307 -1.48985 - D56 0.61483 -0.00015 -0.00001 -0.00788 -0.00787 0.60696 - D57 2.69691 0.00070 -0.00104 -0.00624 -0.00729 2.68962 - D58 1.11567 -0.00085 -0.00731 -0.01442 -0.02175 1.09392 - D59 -3.08591 -0.00057 -0.00670 0.00011 -0.00656 -3.09246 - D60 -1.00383 0.00029 -0.00773 0.00175 -0.00597 -1.00981 - D61 -0.69453 -0.00041 -0.00079 0.00255 0.00177 -0.69275 - D62 -2.77861 0.00015 -0.00155 0.00634 0.00479 -2.77383 - D63 1.42371 0.00006 -0.00138 0.00422 0.00284 1.42655 - D64 2.87940 -0.00069 -0.00331 0.00537 0.00207 2.88147 - D65 0.79532 -0.00014 -0.00407 0.00916 0.00508 0.80040 - D66 -1.28555 -0.00022 -0.00390 0.00705 0.00313 -1.28242 - D67 0.48385 -0.00004 -0.00146 -0.00333 -0.00479 0.47905 - D68 2.57000 -0.00023 -0.00158 -0.00306 -0.00464 2.56536 - D69 -1.60823 -0.00004 -0.00158 -0.00193 -0.00351 -1.61174 - D70 3.12021 0.00014 0.00120 -0.00695 -0.00574 3.11447 - D71 -1.07682 -0.00005 0.00108 -0.00667 -0.00559 -1.08241 - D72 1.02813 0.00014 0.00109 -0.00554 -0.00446 1.02367 - D73 0.83082 0.00015 0.00212 0.00392 0.00603 0.83686 - D74 2.91718 0.00002 0.00278 -0.00162 0.00116 2.91834 - D75 -1.26163 0.00018 0.00304 -0.00059 0.00245 -1.25919 - D76 -1.25278 0.00006 0.00079 0.01054 0.01132 -1.24146 - D77 0.83357 -0.00007 0.00145 0.00501 0.00645 0.84003 - D78 2.93795 0.00009 0.00171 0.00603 0.00773 2.94568 - D79 2.91948 0.00012 0.00254 0.00081 0.00334 2.92282 - D80 -1.27735 -0.00001 0.00320 -0.00472 -0.00153 -1.27888 - D81 0.82703 0.00015 0.00346 -0.00370 -0.00025 0.82678 - D82 -0.62099 -0.00005 0.00103 -0.00028 0.00075 -0.62024 - D83 1.48817 0.00004 0.00113 -0.00071 0.00042 1.48859 - D84 -2.70987 0.00006 0.00101 -0.00070 0.00030 -2.70957 - D85 2.94294 -0.00023 0.00094 0.00017 0.00111 2.94405 - D86 -1.23109 -0.00014 0.00104 -0.00026 0.00078 -1.23031 - D87 0.85406 -0.00012 0.00092 -0.00025 0.00067 0.85472 - D88 2.50666 0.00009 -0.00036 -0.00286 -0.00322 2.50343 - D89 -1.66863 -0.00003 -0.00033 -0.00369 -0.00403 -1.67266 - D90 0.42288 0.00002 -0.00006 -0.00431 -0.00438 0.41851 - D91 -1.12730 0.00012 -0.00085 -0.00184 -0.00269 -1.12999 - D92 0.98059 0.00000 -0.00082 -0.00267 -0.00349 0.97711 - D93 3.07211 0.00005 -0.00055 -0.00329 -0.00384 3.06827 - D94 -0.70644 -0.00005 -0.00081 0.00006 -0.00076 -0.70720 - D95 -2.79307 0.00003 -0.00128 0.00246 0.00119 -2.79188 - D96 1.40769 0.00001 -0.00097 0.00110 0.00013 1.40781 - D97 2.88547 0.00001 0.00006 0.00133 0.00139 2.88686 - D98 0.79884 0.00008 -0.00041 0.00374 0.00333 0.80217 - D99 -1.28359 0.00006 -0.00010 0.00237 0.00227 -1.28131 - D100 -1.56375 0.00013 0.00080 0.00377 0.00457 -1.55918 - D101 0.52670 0.00003 0.00084 0.00353 0.00437 0.53107 - D102 2.61205 0.00011 0.00106 0.00267 0.00373 2.61578 - D103 1.05023 0.00007 -0.00040 0.00216 0.00175 1.05198 - D104 3.14068 -0.00003 -0.00035 0.00191 0.00156 -3.14095 - D105 -1.05716 0.00005 -0.00014 0.00105 0.00091 -1.05625 - D106 0.84935 0.00007 0.00009 -0.00016 -0.00007 0.84929 - D107 2.93720 0.00004 0.00044 -0.00172 -0.00127 2.93593 - D108 -1.23871 0.00009 0.00028 -0.00072 -0.00043 -1.23915 - D109 -1.23540 0.00004 0.00003 0.00120 0.00123 -1.23417 - D110 0.85245 0.00001 0.00038 -0.00036 0.00002 0.85247 - D111 2.95972 0.00006 0.00021 0.00065 0.00086 2.96058 - D112 2.94031 -0.00004 0.00035 -0.00059 -0.00024 2.94007 - D113 -1.25503 -0.00006 0.00070 -0.00214 -0.00144 -1.25648 - D114 0.85224 -0.00002 0.00053 -0.00114 -0.00061 0.85163 - D115 -0.70235 -0.00049 -0.00052 -0.00229 -0.00280 -0.70515 - D116 1.41324 -0.00024 -0.00089 0.00192 0.00103 1.41427 - D117 -2.79023 -0.00033 -0.00061 0.00134 0.00073 -2.78950 - D118 2.89867 -0.00029 -0.00139 -0.00235 -0.00373 2.89494 - D119 -1.26892 -0.00003 -0.00176 0.00186 0.00010 -1.26882 - D120 0.81079 -0.00013 -0.00149 0.00129 -0.00020 0.81059 - D121 2.57760 -0.00008 -0.00274 0.00518 0.00244 2.58003 - D122 -1.59910 0.00014 -0.00281 0.00644 0.00362 -1.59548 - D123 0.49073 0.00002 -0.00269 0.00541 0.00273 0.49345 - D124 -1.10187 -0.00009 -0.00111 0.00222 0.00112 -1.10075 - D125 1.00462 0.00013 -0.00117 0.00347 0.00230 1.00692 - D126 3.09445 0.00001 -0.00105 0.00245 0.00141 3.09586 - D127 -0.57750 0.00000 0.00463 0.00004 0.00468 -0.57282 - D128 -2.66397 -0.00021 0.00479 -0.00430 0.00055 -2.66342 - D129 1.54024 0.00050 0.00607 -0.00498 0.00115 1.54139 - D130 3.01952 0.00120 -0.00640 0.00663 0.00009 3.01961 - D131 0.93306 0.00099 -0.00623 0.00229 -0.00404 0.92902 - D132 -1.14592 0.00170 -0.00495 0.00161 -0.00344 -1.14936 - D133 2.55526 0.00097 -0.00768 -0.00683 -0.01448 2.54078 - D134 -1.61792 0.00082 -0.00911 -0.00564 -0.01472 -1.63264 - D135 0.46879 -0.00019 -0.00866 -0.00665 -0.01528 0.45352 - D136 -1.10419 0.00074 0.00382 -0.00637 -0.00258 -1.10677 - D137 1.00582 0.00059 0.00240 -0.00518 -0.00282 1.00300 - D138 3.09253 -0.00042 0.00284 -0.00619 -0.00337 3.08915 - D139 0.81532 -0.00033 -0.00305 0.00113 -0.00194 0.81338 - D140 2.90389 -0.00020 -0.00317 0.00539 0.00220 2.90608 - D141 -1.27007 -0.00027 -0.00377 0.00811 0.00432 -1.26575 - D142 -1.27319 -0.00007 -0.00303 -0.00138 -0.00441 -1.27760 - D143 0.81537 0.00006 -0.00315 0.00289 -0.00027 0.81510 - D144 2.92460 -0.00001 -0.00375 0.00560 0.00185 2.92646 - D145 2.90516 -0.00017 -0.00306 -0.00113 -0.00418 2.90098 - D146 -1.28946 -0.00004 -0.00317 0.00313 -0.00004 -1.28950 - D147 0.81977 -0.00011 -0.00377 0.00585 0.00208 0.82185 - Item Value Threshold Converged? - Maximum Force 0.005758 0.000015 NO - RMS Force 0.000665 0.000010 NO - Maximum Displacement 0.065441 0.000060 NO - RMS Displacement 0.014721 0.000040 NO - Predicted change in Energy=-1.744852D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 21:24:10 2022, MaxMem= 6039797760 cpu: 5.8 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.373752 42.087855 23.437540 - 2 8 0 37.112188 43.749123 23.177640 - 3 8 0 39.559251 43.670069 24.132289 - 4 6 0 37.773612 45.007124 23.339981 - 5 6 0 38.816254 44.857036 24.417156 - 6 6 0 35.986678 43.840774 22.300021 - 7 6 0 40.785307 43.584421 24.869082 - 8 1 0 38.228072 45.285337 22.384478 - 9 1 0 37.048130 45.767649 23.637312 - 10 1 0 39.483567 45.721348 24.406666 - 11 1 0 38.361807 44.774700 25.410132 - 12 1 0 36.299897 44.132115 21.296288 - 13 1 0 35.515393 42.861673 22.272002 - 14 1 0 35.283998 44.581015 22.686129 - 15 1 0 41.260261 42.641816 24.606600 - 16 1 0 41.432912 44.418608 24.595180 - 17 1 0 40.581212 43.613240 25.941889 - 18 8 0 39.709042 40.640934 24.168066 - 19 8 0 37.525912 41.583441 25.289145 - 20 6 0 39.230315 39.935976 25.318231 - 21 6 0 38.439558 40.906020 26.156450 - 22 6 0 40.685287 39.902337 23.424710 - 23 6 0 36.494983 42.285137 25.990928 - 24 1 0 38.607947 39.098134 24.987897 - 25 1 0 40.072567 39.548613 25.895360 - 26 1 0 37.887485 40.362728 26.926769 - 27 1 0 39.089747 41.643270 26.638755 - 28 1 0 41.578746 39.761049 24.034604 - 29 1 0 40.280165 38.929660 23.134421 - 30 1 0 40.928814 40.483202 22.538398 - 31 1 0 36.930161 43.043065 26.646738 - 32 1 0 35.860302 42.760187 25.246690 - 33 1 0 35.912861 41.577438 26.582271 - 34 8 0 37.133920 40.771769 22.389165 - 35 8 0 39.186685 42.141443 21.517133 - 36 6 0 37.714786 40.316172 21.162386 - 37 6 0 38.411502 41.486036 20.513325 - 38 6 0 36.182857 39.849416 22.935023 - 39 6 0 40.025434 43.178599 20.998813 - 40 1 0 38.412431 39.501580 21.379454 - 41 1 0 36.932675 39.942612 20.498361 - 42 1 0 39.061149 41.132117 19.709643 - 43 1 0 37.697022 42.204940 20.100680 - 44 1 0 35.345345 39.739915 22.244127 - 45 1 0 36.654878 38.878230 23.101190 - 46 1 0 35.835605 40.258743 23.880902 - 47 1 0 40.761703 42.750703 20.317197 - 48 1 0 39.417062 43.917861 20.472516 - 49 1 0 40.525362 43.642669 21.845071 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.102118 0.000000 - 3 O 2.095587 2.627874 0.000000 - 4 C 2.981915 1.430526 2.367272 0.000000 - 5 C 2.970491 2.380695 1.429015 1.506631 0.000000 - 6 C 3.172507 1.430171 4.018660 2.373821 3.677166 - 7 C 3.178776 4.047209 1.432973 3.665043 2.387667 - 8 H 3.369578 2.057731 2.726898 1.094039 2.158977 - 9 H 3.916385 2.071196 3.309166 1.092304 2.136267 - 10 H 3.920863 3.320183 2.070932 2.138195 1.091995 - 11 H 3.333227 2.756334 2.070498 2.164606 1.095126 - 12 H 3.614531 2.084703 4.345088 2.667238 4.073989 - 13 H 3.182372 2.038996 4.524043 3.292886 4.413485 - 14 H 4.040674 2.067827 4.604236 2.609075 3.943282 - 15 H 3.163149 4.524883 2.043455 4.399515 3.303976 - 16 H 4.016342 4.596334 2.070069 3.913100 2.659100 - 17 H 3.670346 4.437754 2.079010 4.073752 2.643277 - 18 O 2.100059 4.169584 3.033047 4.847188 4.316785 - 19 O 2.098025 3.052834 3.134772 3.947430 3.625157 - 20 C 2.983502 4.858876 3.931680 5.634892 5.019981 - 21 C 2.965389 4.326482 3.604289 5.019466 4.333309 - 22 C 3.181170 5.256028 3.995551 5.877404 5.387696 - 23 C 3.176238 3.230911 3.842176 4.008944 3.805222 - 24 H 3.375928 5.210185 4.747593 6.190954 5.790862 - 25 H 3.921046 5.813271 4.512018 6.450620 5.651792 - 26 H 3.922657 5.111235 4.641382 5.869279 5.230638 - 27 H 3.310299 4.508289 3.257410 4.891793 3.916451 - 28 H 4.005309 6.048905 4.400947 6.517887 5.809199 - 29 H 3.701417 5.767596 4.897646 6.577282 6.238768 - 30 H 3.148287 5.063744 3.817370 5.573483 5.207981 - 31 H 3.646277 3.544897 3.691572 3.937459 3.437858 - 32 H 3.168989 2.612696 3.968879 3.513549 3.717869 - 33 H 4.025648 4.212613 4.865971 5.073223 4.886018 - 34 O 2.090061 3.080065 4.161833 4.387652 4.861317 - 35 O 2.086072 3.105713 3.051974 3.678543 3.990213 - 36 C 2.957942 4.026105 4.844688 5.172080 5.694401 - 37 C 2.985740 3.729391 4.379981 4.560148 5.173719 - 38 C 3.172248 4.016246 5.237449 5.412620 5.848739 - 39 C 3.140886 3.682361 3.205861 3.727636 3.995539 - 40 H 3.305455 4.792257 5.125388 5.879011 6.170220 - 41 H 3.913763 4.658356 5.830804 5.867816 6.561736 - 42 H 3.909369 4.761740 5.123388 5.463770 6.007968 - 43 H 3.406803 3.492021 4.676363 4.283827 5.188281 - 44 H 4.013516 4.479613 6.063685 5.902616 6.553945 - 45 H 3.656413 4.892911 5.697392 6.234736 6.492259 - 46 H 3.159812 3.782459 5.056272 5.157092 5.506009 - 47 H 3.984748 4.743199 4.104394 4.812208 5.003107 - 48 H 3.637139 3.557894 3.670907 3.479910 4.099171 - 49 H 3.095614 3.665628 2.483041 3.415937 3.318337 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.449095 0.000000 - 8 H 2.667910 3.950420 0.000000 - 9 H 2.574466 4.500026 1.787311 0.000000 - 10 H 4.494747 2.544565 2.419838 2.554487 0.000000 - 11 H 4.023214 2.753698 3.071354 2.419625 1.778041 - 12 H 1.091085 5.760532 2.496386 2.952155 4.726084 - 13 H 1.086984 5.919391 3.639427 3.557816 5.336754 - 14 H 1.091235 6.001907 3.042143 2.329165 4.679422 - 15 H 5.879498 1.087650 4.595672 5.334080 3.560918 - 16 H 5.938275 1.091001 3.988661 4.686549 2.352151 - 17 H 5.867258 1.092429 4.581304 4.736584 2.829462 - 18 O 5.252101 3.211524 5.190852 5.800462 5.091010 - 19 O 4.049649 3.847601 4.757536 4.523762 4.661915 - 20 C 5.905779 3.991352 6.182804 6.449483 5.862220 - 21 C 5.431523 3.785986 5.783676 5.649563 5.228679 - 22 C 6.233228 3.956508 6.008051 6.904781 6.022396 - 23 C 4.037471 4.620991 5.001128 4.239501 4.821728 - 24 H 6.048832 4.988165 6.723361 6.981371 6.706080 - 25 H 6.931349 4.224807 6.974127 7.274779 6.376973 - 26 H 6.092345 4.796953 6.706749 6.382650 6.132961 - 27 H 5.769114 3.126457 5.666216 5.494303 4.665623 - 28 H 7.136117 3.993003 6.668410 7.534160 6.328773 - 29 H 6.576420 4.993097 6.720724 7.580043 6.955588 - 30 H 5.979534 3.882041 5.511642 6.647760 5.746072 - 31 H 4.518899 4.279636 4.987907 4.061270 4.325622 - 32 H 3.141098 5.007757 4.491656 3.611905 4.754173 - 33 H 4.844151 5.541095 6.060543 5.245902 5.886866 - 34 O 3.277637 5.233892 4.644296 5.150150 5.838620 - 35 O 3.706844 3.984136 3.399308 4.713592 4.610126 - 36 C 4.086978 5.818001 5.142915 6.023976 6.547508 - 37 C 3.823199 5.386167 4.239051 5.472686 5.851949 - 38 C 4.046313 6.234853 5.833973 6.022241 6.894926 - 39 C 4.294551 3.964981 3.096598 4.746493 4.286333 - 40 H 5.055722 5.871766 5.873322 6.798740 6.999776 - 41 H 4.397335 6.870862 5.812074 6.617960 7.428034 - 42 H 4.847603 5.967104 5.009790 6.400546 6.580388 - 43 H 3.230841 5.846206 3.871253 5.061791 5.839383 - 44 H 4.151081 7.159875 6.251522 6.416699 7.588083 - 45 H 5.071017 6.506468 6.636237 6.921429 7.518911 - 46 H 3.918284 6.044517 5.764532 5.646025 6.589697 - 47 H 5.284006 4.627666 4.137307 5.823724 5.213648 - 48 H 3.887577 4.616607 2.634253 4.364572 4.328340 - 49 H 4.565729 3.035722 2.875215 4.451833 3.459482 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.646300 0.000000 - 13 H 4.648614 1.783673 0.000000 - 14 H 4.114683 1.779107 1.783587 0.000000 - 15 H 3.687261 6.146900 6.205014 6.569964 0.000000 - 16 H 3.197285 6.108405 6.545093 6.440497 1.785197 - 17 H 2.560764 6.338810 6.300433 6.292618 1.785432 - 18 O 4.521703 5.661954 5.110131 6.107486 2.569460 - 19 O 3.301135 4.893032 3.844375 4.559311 3.940989 - 20 C 4.916910 6.509298 5.624932 6.639109 3.456685 - 21 C 3.940777 6.213454 5.240635 5.958714 3.656691 - 22 C 5.751555 6.453902 6.067471 7.183972 3.038454 - 23 C 3.165483 5.048666 3.888753 4.202289 4.975084 - 24 H 5.697568 6.655527 5.577115 6.812398 4.442729 - 25 H 5.520338 7.509527 6.698726 7.652099 3.555197 - 26 H 4.689421 6.959241 5.791235 6.523428 4.685408 - 27 H 3.441695 6.520703 5.773131 6.223931 3.136540 - 28 H 6.113712 7.380437 7.034550 8.042034 2.954222 - 29 H 6.559227 6.803441 6.237592 7.556485 4.111934 - 30 H 5.766571 6.023644 5.918887 6.976951 3.007812 - 31 H 2.564638 5.496415 4.601390 4.556486 4.803430 - 32 H 3.215977 4.204891 2.996337 3.194372 5.439052 - 33 H 4.194489 5.883688 4.515048 4.959522 5.799213 - 34 O 5.163081 3.630689 2.645951 4.245086 5.043886 - 35 O 4.771783 3.513559 3.816667 4.748582 3.754317 - 36 C 6.191967 4.072009 3.542337 5.139981 5.462748 - 37 C 5.898856 3.474715 3.656880 4.907266 5.119195 - 38 C 5.927260 4.587010 3.155756 4.822647 6.030896 - 39 C 4.977442 3.857112 4.697012 5.224464 3.850852 - 40 H 6.637374 5.090341 4.525450 6.106976 5.327822 - 41 H 7.036831 4.311500 3.698027 5.386951 6.549147 - 42 H 6.800961 4.375151 4.704193 5.917874 5.576332 - 43 H 5.935982 2.663727 3.147291 4.260629 5.761150 - 44 H 6.668711 4.593581 3.126510 4.861623 6.999182 - 45 H 6.558444 5.566596 4.225376 5.879911 6.135177 - 46 H 5.395750 4.679616 3.076742 4.518162 5.969303 - 47 H 5.982813 4.772278 5.599763 6.242366 4.319652 - 48 H 5.121307 3.231289 4.424557 4.735195 4.702799 - 49 H 4.321126 4.288972 5.088420 5.390711 3.027842 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785395 0.000000 - 18 O 4.174324 3.569556 0.000000 - 19 O 4.876926 3.725724 2.628915 0.000000 - 20 C 5.046606 3.966881 1.431442 2.370650 0.000000 - 21 C 4.871962 3.458578 2.373927 1.430338 1.506285 - 22 C 4.725002 4.485289 1.432186 4.035329 2.388199 - 23 C 5.557244 4.296921 4.044306 1.430976 3.667850 - 24 H 6.036730 5.018970 2.065131 2.727326 1.094734 - 25 H 5.220906 4.096593 2.075779 3.315641 1.092024 - 26 H 5.869968 4.334972 3.317516 2.074292 2.138388 - 27 H 4.167629 2.567270 2.737245 2.066544 2.162960 - 28 H 4.693439 4.412730 2.070701 4.617407 2.682056 - 29 H 5.795791 5.468859 2.079197 4.389909 2.623715 - 30 H 4.468992 4.636994 2.041700 4.511860 3.303305 - 31 H 5.135736 3.761926 4.431279 2.080500 4.087744 - 32 H 5.850540 4.847473 4.524099 2.039802 4.397531 - 33 H 6.518569 5.133039 4.595260 2.067400 3.911227 - 34 O 6.053699 5.707857 3.132549 3.036833 3.697682 - 35 O 4.439075 4.867171 3.090603 4.159039 4.394808 - 36 C 6.514485 6.475392 3.621690 4.321085 4.439867 - 37 C 5.864336 6.221089 3.969249 4.858211 5.114711 - 38 C 7.155188 6.523277 3.818491 3.217535 3.869648 - 39 C 4.056164 4.993175 4.072347 5.215274 5.459322 - 40 H 6.606161 6.513461 3.279586 4.517272 4.046183 - 41 H 7.554508 7.511147 4.654310 5.098613 5.339507 - 42 H 6.347815 6.878042 4.531949 5.804437 5.737215 - 43 H 6.249618 6.664952 4.799788 5.228356 5.892539 - 44 H 8.029701 7.489352 4.853373 4.174398 4.957979 - 45 H 7.467088 6.775396 3.684192 3.586644 3.559069 - 46 H 7.010315 6.166126 3.902826 2.568095 3.700561 - 47 H 4.640427 5.693303 4.515353 6.045917 5.939544 - 48 H 4.616357 5.600186 4.947786 5.676784 6.274650 - 49 H 2.998138 4.097305 3.882409 5.009867 5.242095 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676014 0.000000 - 23 C 2.389714 5.460939 0.000000 - 24 H 2.159242 2.721330 3.953186 0.000000 - 25 H 2.139495 2.569953 4.505197 1.780880 0.000000 - 26 H 1.092402 4.506003 2.551572 2.424353 2.549738 - 27 H 1.094943 3.988318 2.750359 3.071674 2.430259 - 28 H 3.958243 1.090964 6.003571 3.189650 2.403355 - 29 H 4.052961 1.092928 5.809171 2.502013 2.837073 - 30 H 4.411969 1.087317 5.901338 3.647586 3.588288 - 31 H 2.661883 5.860598 1.092667 4.596652 4.759252 - 32 H 3.304264 5.896389 1.087374 4.585539 5.336493 - 33 H 2.648834 5.962567 1.090592 3.994054 4.678795 - 34 O 3.989379 3.800062 3.958689 3.424503 4.735521 - 35 O 4.858779 3.301250 5.223098 4.652190 5.164923 - 36 C 5.080736 3.756760 5.355330 4.112892 5.343156 - 37 C 5.672924 4.019249 5.857965 5.075674 5.956429 - 38 C 4.072677 4.529290 3.920295 3.264932 4.897338 - 39 C 5.854984 4.129682 6.179286 5.879818 6.095506 - 40 H 4.979245 3.083756 5.717560 3.636187 4.811618 - 41 H 5.934039 4.758911 5.987260 4.865759 6.256337 - 42 H 6.480649 4.236969 6.882529 5.674720 6.464793 - 43 H 6.237860 5.028010 6.012183 5.862330 6.802764 - 44 H 5.122522 5.471301 4.673151 4.311001 5.976180 - 45 H 4.078189 4.171050 4.470254 2.724426 4.465131 - 46 H 3.518189 4.884112 2.998877 3.202864 4.744910 - 47 H 6.549205 4.216119 7.114273 6.308357 6.468709 - 48 H 6.506443 5.142788 6.454239 6.653803 6.994802 - 49 H 5.516141 4.063363 5.939274 5.848644 5.776778 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779936 0.000000 - 28 H 4.727794 4.064415 0.000000 - 29 H 4.707494 4.589241 1.785455 0.000000 - 30 H 5.340599 4.641213 1.783970 1.785912 0.000000 - 31 H 2.859912 2.573577 6.261327 6.362311 6.278582 - 32 H 3.560892 3.689805 6.569976 6.218506 6.181369 - 33 H 2.343788 3.178070 6.472412 6.162122 6.535292 - 34 O 4.617902 4.758549 4.846184 3.721241 3.808775 - 35 O 5.840882 5.146706 4.210213 3.758573 2.612998 - 36 C 5.767156 5.800200 4.846440 3.520299 3.500183 - 37 C 6.532127 6.164871 5.040479 4.110609 3.382818 - 38 C 4.370730 5.038407 5.507495 4.204004 4.804488 - 39 C 6.902218 5.919602 4.827883 4.762268 3.232891 - 40 H 5.638248 5.718902 4.140374 2.625916 2.939204 - 41 H 6.512494 6.726784 5.841571 4.379563 4.519194 - 42 H 7.352303 6.947999 5.188778 4.250403 3.451249 - 43 H 7.072871 6.708321 6.042859 5.157875 4.399015 - 44 H 5.364467 6.079150 6.485487 5.079527 5.640408 - 45 H 4.284636 5.107680 5.088723 3.625804 4.599913 - 46 H 3.674007 4.484652 5.766714 4.698704 5.271952 - 47 H 7.592759 6.632039 4.839908 4.771687 3.178556 - 48 H 7.525686 6.580532 5.885613 5.719513 4.283707 - 49 H 6.598489 5.388691 4.579372 4.892340 3.259710 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784587 0.000000 - 33 H 1.785251 1.784778 0.000000 - 34 O 4.829827 3.706934 4.440971 0.000000 - 35 O 5.676061 5.035600 6.057363 2.617306 0.000000 - 36 C 6.174925 5.108215 5.849177 1.431768 2.371486 - 37 C 6.499036 5.526014 6.563815 2.379321 1.427620 - 38 C 4.953250 3.731010 4.044919 1.432905 4.035689 - 39 C 6.441905 5.963879 7.117020 4.010831 1.431030 - 40 H 6.517939 5.664574 6.134031 2.065790 2.754506 - 41 H 6.885881 5.624531 6.381742 2.074401 3.309580 - 42 H 7.504407 6.599616 7.572519 3.320226 2.074010 - 43 H 6.643900 5.492109 6.751889 2.758301 2.056567 - 44 H 5.727603 4.289827 4.745319 2.069966 4.588219 - 45 H 5.476545 4.506009 4.467016 2.078931 4.423556 - 46 H 4.074353 2.850125 3.007045 2.043061 4.512395 - 47 H 7.404680 6.951527 8.008681 4.622774 2.071648 - 48 H 6.713491 6.064940 7.422002 4.334071 2.073634 - 49 H 6.028350 5.840597 6.926861 4.476604 2.037959 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508402 0.000000 - 38 C 2.388914 3.675596 0.000000 - 39 C 3.682301 2.388566 5.440383 0.000000 - 40 H 1.094252 2.165236 2.740764 4.033254 0.000000 - 41 H 1.091867 2.137594 2.551124 4.504134 1.777783 - 42 H 2.142177 1.092339 4.509209 2.603823 2.422345 - 43 H 2.166790 1.094340 3.984305 2.678835 3.074935 - 44 H 2.667674 3.930131 1.091217 5.939578 3.195541 - 45 H 2.636294 4.072276 1.092528 5.854384 2.538096 - 46 H 3.305291 4.413850 1.087575 5.864014 3.670228 - 47 H 3.990613 2.676060 6.019661 1.090774 4.147803 - 48 H 4.042997 2.631842 5.751197 1.092526 4.619021 - 49 H 4.408058 3.300457 5.868059 1.086941 4.672247 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.562694 0.000000 - 43 H 2.420847 1.778961 0.000000 - 44 H 2.368206 4.708401 4.025058 0.000000 - 45 H 2.825739 4.729983 4.599579 1.786599 0.000000 - 46 H 3.570026 5.344747 4.641404 1.785657 1.784650 - 47 H 4.751805 2.425042 3.120418 6.489595 6.293861 - 48 H 4.687798 2.910158 2.455789 6.096943 6.319610 - 49 H 5.330239 3.606500 3.620700 6.497947 6.265649 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.570868 0.000000 - 48 H 6.150860 1.787300 0.000000 - 49 H 6.131018 1.784897 1.785487 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3648376 0.3639834 0.3182397 - Leave Link 202 at Wed May 18 21:24:10 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.1656156629 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2897 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.16D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 196 - GePol: Fraction of low-weight points (<1% of avg) = 6.77% - GePol: Cavity surface area = 368.667 Ang**2 - GePol: Cavity volume = 452.957 Ang**3 - Leave Link 301 at Wed May 18 21:24:11 2022, MaxMem= 6039797760 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51005 LenP2D= 108302. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 21:24:12 2022, MaxMem= 6039797760 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 21:24:12 2022, MaxMem= 6039797760 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.015266 0.002719 0.015581 - Rot= 1.000000 0.000067 -0.000041 0.000075 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87663765743 - Leave Link 401 at Wed May 18 21:24:16 2022, MaxMem= 6039797760 cpu: 110.3 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25177827. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 308. - Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 625 456. - Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 456. - Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 702 625. - E= -1126.64223243702 - DIIS: error= 3.94D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64223243702 IErMin= 1 ErrMin= 3.94D-04 - ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 4.15D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.698 Goal= None Shift= 0.000 - RMSDP=3.95D-05 MaxDP=2.80D-03 OVMax= 2.70D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.95D-05 CP: 1.00D+00 - E= -1126.64270859415 Delta-E= -0.000476157129 Rises=F Damp=F - DIIS: error= 9.52D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64270859415 IErMin= 2 ErrMin= 9.52D-05 - ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.15D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D+00 0.112D+01 - Coeff: -0.122D+00 0.112D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.29D-06 MaxDP=3.86D-04 DE=-4.76D-04 OVMax= 1.00D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.76D-06 CP: 1.00D+00 1.15D+00 - E= -1126.64274113153 Delta-E= -0.000032537379 Rises=F Damp=F - DIIS: error= 6.99D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64274113153 IErMin= 3 ErrMin= 6.99D-05 - ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 1.66D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.692D-01 0.421D+00 0.648D+00 - Coeff: -0.692D-01 0.421D+00 0.648D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.26D-06 MaxDP=2.62D-04 DE=-3.25D-05 OVMax= 3.09D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.15D-06 CP: 1.00D+00 1.17D+00 1.01D+00 - E= -1126.64274539823 Delta-E= -0.000004266703 Rises=F Damp=F - DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64274539823 IErMin= 4 ErrMin= 2.41D-05 - ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 5.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.454D-02-0.122D+00 0.221D+00 0.896D+00 - Coeff: 0.454D-02-0.122D+00 0.221D+00 0.896D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.32D-06 MaxDP=7.72D-05 DE=-4.27D-06 OVMax= 1.61D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.55D-07 CP: 1.00D+00 1.18D+00 1.18D+00 1.09D+00 - E= -1126.64274625397 Delta-E= -0.000000855737 Rises=F Damp=F - DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64274625397 IErMin= 5 ErrMin= 3.73D-06 - ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 7.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.385D-02-0.457D-01 0.266D-01 0.204D+00 0.811D+00 - Coeff: 0.385D-02-0.457D-01 0.266D-01 0.204D+00 0.811D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.05D-07 MaxDP=1.19D-05 DE=-8.56D-07 OVMax= 2.94D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.01D-07 CP: 1.00D+00 1.18D+00 1.21D+00 1.14D+00 1.17D+00 - E= -1126.64274627826 Delta-E= -0.000000024291 Rises=F Damp=F - DIIS: error= 9.99D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64274627826 IErMin= 6 ErrMin= 9.99D-07 - ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.88D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.556D-03-0.728D-03-0.128D-01-0.293D-01 0.184D+00 0.858D+00 - Coeff: 0.556D-03-0.728D-03-0.128D-01-0.293D-01 0.184D+00 0.858D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=5.01D-06 DE=-2.43D-08 OVMax= 1.23D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 5.63D-08 CP: 1.00D+00 1.18D+00 1.22D+00 1.16D+00 1.29D+00 - CP: 1.19D+00 - E= -1126.64274628115 Delta-E= -0.000000002887 Rises=F Damp=F - DIIS: error= 4.62D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64274628115 IErMin= 7 ErrMin= 4.62D-07 - ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 2.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.214D-03 0.444D-02-0.670D-02-0.297D-01-0.308D-01 0.285D+00 - Coeff-Com: 0.778D+00 - Coeff: -0.214D-03 0.444D-02-0.670D-02-0.297D-01-0.308D-01 0.285D+00 - Coeff: 0.778D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.28D-08 MaxDP=1.79D-06 DE=-2.89D-09 OVMax= 4.51D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.04D-08 CP: 1.00D+00 1.18D+00 1.22D+00 1.16D+00 1.33D+00 - CP: 1.30D+00 1.04D+00 - E= -1126.64274628148 Delta-E= -0.000000000331 Rises=F Damp=F - DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64274628148 IErMin= 8 ErrMin= 1.96D-07 - ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 3.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-03 0.186D-02-0.159D-02-0.935D-02-0.297D-01 0.411D-01 - Coeff-Com: 0.324D+00 0.674D+00 - Coeff: -0.133D-03 0.186D-02-0.159D-02-0.935D-02-0.297D-01 0.411D-01 - Coeff: 0.324D+00 0.674D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=5.78D-07 DE=-3.31D-10 OVMax= 1.46D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.34D-09 CP: 1.00D+00 1.18D+00 1.22D+00 1.16D+00 1.34D+00 - CP: 1.32D+00 1.13D+00 1.07D+00 - E= -1126.64274628152 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 3.96D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64274628152 IErMin= 9 ErrMin= 3.96D-08 - ErrMax= 3.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 4.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.615D-05-0.331D-03 0.810D-03 0.301D-02-0.288D-02-0.391D-01 - Coeff-Com: -0.498D-01 0.149D+00 0.939D+00 - Coeff: 0.615D-05-0.331D-03 0.810D-03 0.301D-02-0.288D-02-0.391D-01 - Coeff: -0.498D-01 0.149D+00 0.939D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.55D-09 MaxDP=2.71D-07 DE=-4.12D-11 OVMax= 8.81D-07 - - Error on total polarization charges = 0.03990 - SCF Done: E(RwB97X) = -1126.64274628 A.U. after 9 cycles - NFock= 9 Conv=0.56D-08 -V/T= 2.0043 - KE= 1.121867992186D+03 PE=-6.681986962774D+03 EE= 2.393310608643D+03 - Leave Link 502 at Wed May 18 21:30:31 2022, MaxMem= 6039797760 cpu: 10430.8 elap: 374.3 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51005 LenP2D= 108302. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 202 - Leave Link 701 at Wed May 18 21:30:36 2022, MaxMem= 6039797760 cpu: 136.0 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:30:36 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 21:33:49 2022, MaxMem= 6039797760 cpu: 5393.2 elap: 192.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45079322D+02 1.59087240D+02 8.86439909D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.001084857 0.000123603 0.000557944 - 2 8 0.000841375 0.001033046 0.000606751 - 3 8 0.000863473 -0.001109775 0.001670072 - 4 6 0.000254557 -0.000052157 0.000653628 - 5 6 -0.000512707 -0.000032284 -0.000739599 - 6 6 -0.002625024 -0.000621622 0.001172121 - 7 6 -0.000362490 0.000024843 0.000006429 - 8 1 -0.000157370 0.001369050 0.000172177 - 9 1 0.000150638 0.000426882 -0.001111134 - 10 1 -0.000495174 0.000379674 -0.000040354 - 11 1 0.000505081 -0.000768373 -0.000104831 - 12 1 0.003547462 0.000263798 0.000936099 - 13 1 -0.000045097 -0.000029510 -0.000443050 - 14 1 -0.000200770 -0.000404032 0.000328755 - 15 1 -0.000243499 0.000395999 -0.000065984 - 16 1 -0.000053904 -0.000035799 -0.000109401 - 17 1 0.000153922 -0.000017895 -0.000010577 - 18 8 -0.000041312 -0.000419915 -0.000257714 - 19 8 0.000771330 -0.000010386 -0.000317786 - 20 6 -0.000185877 0.000029550 -0.000312221 - 21 6 0.000100034 0.000028246 0.000027339 - 22 6 -0.000288776 -0.000090262 0.000170331 - 23 6 -0.000235309 -0.000036360 -0.000171380 - 24 1 0.000036751 0.000106288 0.000047824 - 25 1 0.000033898 0.000011400 0.000007344 - 26 1 0.000047008 0.000023550 -0.000029579 - 27 1 -0.000130204 -0.000065806 -0.000099704 - 28 1 0.000087780 -0.000063627 0.000011185 - 29 1 -0.000061939 -0.000003766 0.000045696 - 30 1 0.000081046 0.000102693 -0.000079769 - 31 1 0.000052362 0.000093859 -0.000117773 - 32 1 0.000174498 -0.000074740 0.000292067 - 33 1 0.000060539 0.000126003 0.000059510 - 34 8 0.000149675 -0.000273532 -0.000603639 - 35 8 0.002065126 -0.000542046 0.002349149 - 36 6 -0.000883437 0.000512884 -0.000575620 - 37 6 -0.001024181 0.000439965 -0.000284855 - 38 6 0.000342260 -0.000099236 -0.000216694 - 39 6 0.000236629 -0.000011666 -0.000963318 - 40 1 0.000013692 0.000217516 0.000189162 - 41 1 0.000065612 -0.000218007 0.000139646 - 42 1 -0.000164331 -0.000023671 0.000093292 - 43 1 0.001799768 0.000884079 -0.002731314 - 44 1 0.000111111 0.000062900 0.000184364 - 45 1 -0.000147282 0.000161502 0.000128781 - 46 1 0.000139891 0.000069499 -0.000255193 - 47 1 -0.000096685 -0.000096740 -0.000256910 - 48 1 -0.004329746 -0.001520435 0.000603263 - 49 1 0.000684450 -0.000265188 -0.000554532 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004329746 RMS 0.000771948 - Leave Link 716 at Wed May 18 21:33:49 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007106799 RMS 0.000883109 - Search for a local minimum. - Step number 17 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .88311D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 2 1 5 4 9 - 12 11 13 14 16 - 17 - DE= 2.41D-05 DEPred=-1.74D-04 R=-1.38D-01 - Trust test=-1.38D-01 RLast= 9.19D-02 DXMaxT set to 5.00D-02 - ITU= -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Eigenvalues --- 0.00000 0.00000 0.00001 0.00033 0.00071 - Eigenvalues --- 0.00222 0.00248 0.00346 0.00371 0.00441 - Eigenvalues --- 0.00535 0.00630 0.00706 0.00878 0.00969 - Eigenvalues --- 0.01134 0.01288 0.01819 0.02004 0.02281 - Eigenvalues --- 0.02491 0.02867 0.02944 0.03365 0.03515 - Eigenvalues --- 0.03771 0.04053 0.04216 0.04531 0.04646 - Eigenvalues --- 0.04704 0.04853 0.05046 0.05252 0.05273 - Eigenvalues --- 0.05465 0.05537 0.05741 0.06073 0.06184 - Eigenvalues --- 0.06221 0.06274 0.06311 0.06329 0.06376 - Eigenvalues --- 0.06396 0.06476 0.06545 0.06635 0.06650 - Eigenvalues --- 0.06915 0.07381 0.07653 0.07947 0.08226 - Eigenvalues --- 0.08257 0.08355 0.08591 0.08900 0.08965 - Eigenvalues --- 0.09313 0.10144 0.10737 0.11242 0.11708 - Eigenvalues --- 0.11853 0.12202 0.12357 0.12958 0.13379 - Eigenvalues --- 0.13417 0.13564 0.13609 0.13680 0.15419 - Eigenvalues --- 0.16870 0.17800 0.17857 0.18285 0.18362 - Eigenvalues --- 0.18707 0.18899 0.19055 0.19109 0.19254 - Eigenvalues --- 0.19501 0.19793 0.20067 0.20751 0.21926 - Eigenvalues --- 0.22295 0.24330 0.26709 0.27745 0.28067 - Eigenvalues --- 0.28304 0.28577 0.30565 0.31027 0.31264 - Eigenvalues --- 0.32019 0.32274 0.33600 0.33935 0.33980 - Eigenvalues --- 0.34010 0.34056 0.34121 0.34216 0.34258 - Eigenvalues --- 0.34339 0.34386 0.34448 0.34511 0.34520 - Eigenvalues --- 0.34609 0.34661 0.34753 0.34948 0.35082 - Eigenvalues --- 0.35272 0.35416 0.35474 0.35607 0.35698 - Eigenvalues --- 0.35807 0.35937 0.36127 0.36159 0.36642 - Eigenvalues --- 0.36914 0.37634 0.37874 0.38094 0.39621 - Eigenvalues --- 0.64593 1.14567 4.54174 6.80203 19.98613 - Eigenvalues --- 79.23874 - Eigenvalue 1 is 2.47D-09 Eigenvector: - D58 D55 D59 D60 D56 - 1 0.41027 0.38039 0.26886 0.25793 0.23899 - D57 A103 A34 D52 A3 - 1 0.22806 -0.14390 -0.13260 -0.13109 0.12108 - Eigenvalue 2 is 4.09D-07 Eigenvector: - D57 D55 D56 D8 D135 - 1 0.27133 0.25955 0.25298 -0.22112 -0.21407 - D6 D4 D133 D134 D2 - 1 -0.20895 -0.20264 -0.20175 -0.19486 -0.19101 - Eigenvalue 3 is 5.48D-06 Eigenvector: - D134 D135 D133 D41 D6 - 1 -0.27165 -0.23933 -0.21327 -0.19887 0.18721 - D57 D8 D56 A106 D48 - 1 -0.17188 0.15448 -0.14781 0.13651 0.13502 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 - RFO step: Lambda=-1.10310211D-03. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=T DC= 2.41D-05 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3133405186D-01 NUsed= 2 OKEnD=T EnDIS=T - InvSVX: RCond= 7.67D-03 Info= 0 Equed=N FErr= 1.31D-13 BErr= 2.45D-17 - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.47524 0.52476 - Iteration 1 RMS(Cart)= 0.07363918 RMS(Int)= 0.00408564 - Iteration 2 RMS(Cart)= 0.00453807 RMS(Int)= 0.00021194 - Iteration 3 RMS(Cart)= 0.00005844 RMS(Int)= 0.00020605 - Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020605 - ITry= 1 IFail=0 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.97243 -0.00035 0.00478 -0.05680 -0.05195 3.92047 - R2 3.96009 0.00060 -0.00030 -0.05093 -0.05112 3.90897 - R3 3.96854 0.00021 0.00263 0.00067 0.00316 3.97170 - R4 3.96469 -0.00074 -0.00229 -0.00895 -0.01138 3.95331 - R5 3.94964 0.00107 0.00071 -0.02384 -0.02309 3.92655 - R6 3.94210 0.00096 0.00880 0.03111 0.03995 3.98205 - R7 2.70330 0.00022 0.00040 -0.00407 -0.00378 2.69952 - R8 2.70263 -0.00169 0.00060 0.00470 0.00529 2.70792 - R9 2.70045 0.00057 0.00205 -0.00162 0.00036 2.70081 - R10 2.70793 -0.00063 0.00006 -0.00589 -0.00583 2.70210 - R11 2.84712 -0.00061 0.00046 0.00536 0.00575 2.85287 - R12 2.06743 0.00017 -0.00475 0.04276 0.03801 2.10544 - R13 2.06416 -0.00011 0.00006 -0.00005 0.00001 2.06417 - R14 2.06357 -0.00001 -0.00002 0.00006 0.00004 2.06361 - R15 2.06949 -0.00027 -0.00054 -0.00349 -0.00402 2.06546 - R16 2.06185 0.00027 0.00227 -0.01904 -0.01677 2.04508 - R17 2.05410 0.00009 0.00029 -0.00073 -0.00043 2.05367 - R18 2.06214 -0.00007 -0.00041 0.00061 0.00020 2.06233 - R19 2.05536 -0.00048 0.00012 0.00126 0.00138 2.05674 - R20 2.06169 -0.00002 -0.00008 -0.00072 -0.00080 2.06090 - R21 2.06439 -0.00002 -0.00014 -0.00022 -0.00036 2.06403 - R22 2.70503 -0.00007 0.00002 0.00137 0.00151 2.70654 - R23 2.70644 -0.00029 0.00048 -0.00316 -0.00268 2.70376 - R24 2.70295 -0.00039 -0.00001 -0.00358 -0.00346 2.69948 - R25 2.70415 0.00014 0.00029 0.00171 0.00201 2.70616 - R26 2.84647 -0.00017 0.00014 -0.00023 0.00007 2.84653 - R27 2.06875 -0.00015 0.00004 -0.00018 -0.00014 2.06861 - R28 2.06363 0.00003 -0.00007 -0.00037 -0.00045 2.06318 - R29 2.06434 -0.00005 0.00003 0.00000 0.00003 2.06438 - R30 2.06914 -0.00015 0.00033 0.00043 0.00076 2.06990 - R31 2.06162 0.00013 -0.00008 -0.00023 -0.00031 2.06132 - R32 2.06533 -0.00002 -0.00004 -0.00053 -0.00058 2.06476 - R33 2.05473 0.00010 0.00007 -0.00113 -0.00106 2.05368 - R34 2.06484 0.00000 -0.00005 -0.00036 -0.00041 2.06443 - R35 2.05484 -0.00028 0.00003 -0.00023 -0.00020 2.05464 - R36 2.06092 -0.00009 0.00003 0.00026 0.00029 2.06121 - R37 2.70565 0.00005 -0.00126 0.00992 0.00857 2.71422 - R38 2.70780 -0.00048 0.00044 -0.00389 -0.00345 2.70435 - R39 2.69781 0.00024 0.00340 -0.00745 -0.00410 2.69371 - R40 2.70426 -0.00302 0.00275 -0.01058 -0.00783 2.69643 - R41 2.85047 -0.00003 -0.00156 0.01269 0.01115 2.86161 - R42 2.06784 -0.00006 0.00011 -0.00061 -0.00050 2.06734 - R43 2.06333 -0.00009 0.00013 0.00041 0.00054 2.06387 - R44 2.06422 -0.00013 0.00010 0.00012 0.00021 2.06443 - R45 2.06800 0.00038 -0.00079 0.00768 0.00689 2.07489 - R46 2.06210 -0.00022 0.00023 -0.00027 -0.00004 2.06206 - R47 2.06458 -0.00016 0.00024 0.00004 0.00029 2.06486 - R48 2.05522 -0.00025 0.00023 -0.00083 -0.00060 2.05462 - R49 2.06126 0.00016 0.00005 0.00017 0.00022 2.06148 - R50 2.06457 0.00106 0.00172 0.00062 0.00234 2.06692 - R51 2.05402 -0.00022 0.00011 -0.00008 0.00003 2.05405 - A1 1.35289 -0.00062 -0.00084 0.02845 0.02756 1.38045 - A2 1.62742 -0.00042 -0.00103 -0.00051 -0.00120 1.62622 - A3 1.65049 0.00046 0.00045 -0.04401 -0.04360 1.60689 - A4 1.67071 0.00029 0.00737 -0.02295 -0.01478 1.65593 - A5 1.61599 -0.00002 0.00109 0.04734 0.04840 1.66439 - A6 1.68861 -0.00075 -0.00184 0.00681 0.00500 1.69361 - A7 1.63619 0.00158 0.00327 -0.04539 -0.04215 1.59405 - A8 1.35339 -0.00002 0.00010 0.00100 0.00140 1.35479 - A9 1.68889 0.00018 -0.00087 -0.02674 -0.02756 1.66133 - A10 1.66107 0.00036 -0.00646 0.00382 -0.00139 1.65968 - A11 1.62239 0.00050 0.00015 0.03016 0.03033 1.65272 - A12 1.35470 -0.00136 -0.00055 0.00860 0.00791 1.36261 - A13 1.98609 0.00140 0.00252 -0.00868 -0.00640 1.97969 - A14 2.21281 -0.00114 -0.00454 -0.02096 -0.02544 2.18737 - A15 1.95752 -0.00045 0.00115 0.01822 0.01922 1.97673 - A16 1.98132 -0.00025 -0.00027 -0.02316 -0.02347 1.95785 - A17 2.22605 0.00060 -0.00089 -0.00135 -0.00224 2.22381 - A18 1.97361 -0.00034 0.00136 0.01690 0.01819 1.99180 - A19 1.88968 -0.00138 -0.00195 0.00533 0.00297 1.89265 - A20 1.89292 0.00107 0.00259 -0.00331 -0.00065 1.89227 - A21 1.91356 0.00022 0.00154 0.01064 0.01225 1.92580 - A22 1.94152 0.00003 0.00139 -0.00440 -0.00286 1.93865 - A23 1.91174 0.00100 0.00123 0.00754 0.00872 1.92046 - A24 1.91407 -0.00093 -0.00472 -0.01535 -0.02008 1.89399 - A25 1.87553 0.00073 0.00278 0.00704 0.00954 1.88507 - A26 1.91536 0.00045 0.00101 0.00482 0.00592 1.92128 - A27 1.91141 -0.00098 -0.00272 -0.01131 -0.01399 1.89741 - A28 1.91472 -0.00090 -0.00053 0.00161 0.00107 1.91579 - A29 1.94828 0.00051 -0.00053 -0.00077 -0.00119 1.94709 - A30 1.89843 0.00019 0.00002 -0.00124 -0.00124 1.89719 - A31 1.93447 -0.00583 -0.00464 -0.05821 -0.06316 1.87131 - A32 1.87476 0.00137 -0.00177 0.01672 0.01509 1.88985 - A33 1.91039 0.00103 0.00242 -0.00456 -0.00262 1.90777 - A34 1.91906 0.00147 -0.00349 0.05941 0.05629 1.97535 - A35 1.90627 0.00201 0.00777 -0.01256 -0.00581 1.90046 - A36 1.91873 -0.00006 -0.00052 -0.00041 -0.00100 1.91773 - A37 1.87689 -0.00020 0.00025 -0.00827 -0.00802 1.86887 - A38 1.91038 -0.00021 0.00011 0.00243 0.00254 1.91291 - A39 1.92145 0.00026 -0.00042 0.00204 0.00161 1.92306 - A40 1.92074 0.00007 -0.00024 0.00030 0.00006 1.92080 - A41 1.91925 0.00007 0.00063 0.00198 0.00261 1.92185 - A42 1.91482 0.00002 -0.00033 0.00139 0.00106 1.91587 - A43 1.98906 -0.00022 -0.00098 -0.00359 -0.00482 1.98424 - A44 2.22457 0.00051 0.00067 0.01007 0.01091 2.23547 - A45 1.97255 -0.00026 0.00031 -0.00336 -0.00299 1.96957 - A46 1.97238 0.00024 0.00079 0.00156 0.00209 1.97447 - A47 2.22190 -0.00041 0.00018 0.00016 0.00047 2.22237 - A48 1.97692 0.00011 -0.00039 0.00164 0.00133 1.97826 - A49 1.88131 0.00002 0.00007 0.00207 0.00227 1.88358 - A50 1.90138 0.00005 0.00061 0.00147 0.00206 1.90344 - A51 1.91920 -0.00000 0.00019 0.00042 0.00055 1.91975 - A52 1.94158 0.00002 -0.00018 -0.00172 -0.00200 1.93958 - A53 1.91690 -0.00012 -0.00032 -0.00023 -0.00053 1.91638 - A54 1.90336 0.00004 -0.00035 -0.00194 -0.00227 1.90109 - A55 1.87854 -0.00004 0.00009 -0.00337 -0.00318 1.87535 - A56 1.91805 0.00000 0.00013 0.00068 0.00076 1.91881 - A57 1.90446 -0.00006 0.00000 0.00049 0.00048 1.90494 - A58 1.91498 0.00009 0.00074 0.00280 0.00355 1.91853 - A59 1.94658 0.00003 -0.00043 0.00068 0.00019 1.94677 - A60 1.90112 -0.00002 -0.00052 -0.00128 -0.00179 1.89934 - A61 1.91226 -0.00002 0.00001 0.00135 0.00136 1.91363 - A62 1.92214 -0.00012 0.00031 -0.00077 -0.00047 1.92167 - A63 1.87575 0.00004 0.00001 -0.00258 -0.00257 1.87318 - A64 1.91431 0.00001 0.00018 -0.00043 -0.00025 1.91406 - A65 1.91926 -0.00002 -0.00051 -0.00027 -0.00078 1.91848 - A66 1.91979 0.00011 0.00000 0.00267 0.00267 1.92246 - A67 1.92576 -0.00009 0.00002 -0.00092 -0.00090 1.92486 - A68 1.87452 0.00006 0.00011 0.00025 0.00036 1.87488 - A69 1.90950 0.00021 0.00000 0.00208 0.00209 1.91158 - A70 1.91794 -0.00012 0.00002 0.00065 0.00067 1.91861 - A71 1.91481 -0.00001 -0.00037 -0.00274 -0.00311 1.91170 - A72 1.92097 -0.00005 0.00023 0.00076 0.00099 1.92196 - A73 1.97088 0.00074 0.00217 -0.00306 -0.00088 1.97000 - A74 2.22430 -0.00080 -0.00160 -0.00740 -0.00922 2.21508 - A75 1.97235 -0.00001 -0.00057 0.01856 0.01808 1.99043 - A76 2.00854 0.00184 -0.00336 -0.01332 -0.01659 1.99196 - A77 2.19009 0.00295 0.00639 0.03458 0.04096 2.23105 - A78 1.97829 -0.00509 -0.00522 -0.01320 -0.01850 1.95979 - A79 1.88524 0.00040 0.00054 0.00147 0.00192 1.88716 - A80 1.90241 -0.00079 -0.00052 -0.00056 -0.00108 1.90132 - A81 1.91702 0.00042 0.00013 0.00042 0.00063 1.91765 - A82 1.94790 0.00006 -0.00168 -0.00009 -0.00163 1.94627 - A83 1.91188 -0.00013 0.00119 -0.00167 -0.00056 1.91132 - A84 1.89931 0.00004 0.00032 0.00044 0.00075 1.90005 - A85 1.88000 -0.00145 0.00116 0.00559 0.00684 1.88684 - A86 1.92105 0.00057 -0.00161 0.00709 0.00547 1.92653 - A87 1.89447 -0.00004 0.00209 -0.01670 -0.01476 1.87971 - A88 1.91772 0.00017 -0.00160 -0.00218 -0.00383 1.91389 - A89 1.95000 0.00200 -0.00004 0.01917 0.01917 1.96917 - A90 1.90044 -0.00123 -0.00000 -0.01282 -0.01281 1.88763 - A91 1.91008 0.00008 0.00032 0.00139 0.00171 1.91179 - A92 1.92131 0.00021 -0.00031 0.00444 0.00413 1.92544 - A93 1.87651 -0.00033 0.00052 -0.00414 -0.00362 1.87289 - A94 1.91632 0.00000 -0.00051 -0.00184 -0.00236 1.91396 - A95 1.92129 0.00003 -0.00028 -0.00186 -0.00214 1.91915 - A96 1.91796 -0.00001 0.00028 0.00201 0.00229 1.92026 - A97 1.91521 0.00089 -0.00064 -0.00381 -0.00446 1.91075 - A98 1.91614 -0.00711 0.00349 -0.01038 -0.00690 1.90924 - A99 1.87236 0.00195 0.00047 0.00473 0.00521 1.87757 - A100 1.91802 0.00230 -0.00135 0.00499 0.00361 1.92163 - A101 1.92149 -0.00019 -0.00028 -0.00506 -0.00534 1.91615 - A102 1.92013 0.00209 -0.00162 0.00939 0.00778 1.92791 - A103 2.96888 -0.00063 0.00025 0.07579 0.07596 3.04484 - A104 3.00338 -0.00015 -0.00040 -0.01556 -0.01604 2.98734 - A105 3.29813 -0.00013 0.00634 -0.02345 -0.01598 3.28215 - A106 2.96006 -0.00037 -0.00057 0.00758 0.00781 2.96787 - A107 2.97697 0.00020 0.00160 -0.03560 -0.03400 2.94297 - A108 3.29493 0.00082 -0.00001 -0.03109 -0.03150 3.26342 - D1 0.19786 0.00026 -0.00319 -0.03367 -0.03714 0.16072 - D2 2.77399 -0.00016 -0.00430 -0.05081 -0.05507 2.71893 - D3 1.87690 -0.00043 -0.00488 -0.02565 -0.03088 1.84602 - D4 -1.83015 -0.00085 -0.00600 -0.04278 -0.04880 -1.87895 - D5 -2.77911 0.00007 -0.00479 0.00193 -0.00314 -2.78225 - D6 -0.20297 -0.00035 -0.00590 -0.01521 -0.02107 -0.22404 - D7 -1.41803 -0.00125 -0.00487 0.00544 0.00063 -1.41740 - D8 1.15811 -0.00167 -0.00598 -0.01169 -0.01730 1.14081 - D9 0.29122 -0.00016 0.00151 0.02272 0.02446 0.31569 - D10 2.92479 -0.00028 0.00239 0.00893 0.01176 2.93655 - D11 -2.66884 0.00022 0.00208 0.01514 0.01665 -2.65218 - D12 -0.03527 0.00010 0.00297 0.00135 0.00395 -0.03132 - D13 -1.31174 0.00018 0.00226 0.02156 0.02356 -1.28818 - D14 1.32183 0.00007 0.00314 0.00777 0.01085 1.33268 - D15 1.95002 -0.00023 0.00832 0.01033 0.01870 1.96871 - D16 -1.69960 -0.00035 0.00920 -0.00345 0.00599 -1.69361 - D17 1.87829 -0.00071 -0.00150 -0.00987 -0.01120 1.86708 - D18 -1.75899 -0.00074 -0.00148 -0.00387 -0.00519 -1.76418 - D19 0.19675 0.00005 0.00062 -0.00658 -0.00604 0.19072 - D20 2.84266 0.00002 0.00064 -0.00059 -0.00002 2.84264 - D21 -1.40103 -0.00043 0.00027 -0.04359 -0.04330 -1.44433 - D22 1.24488 -0.00045 0.00029 -0.03760 -0.03728 1.20760 - D23 -2.76427 0.00090 0.00154 -0.05086 -0.04923 -2.81349 - D24 -0.11836 0.00087 0.00156 -0.04487 -0.04321 -0.16157 - D25 -2.65077 0.00054 -0.00114 -0.06834 -0.06946 -2.72023 - D26 -0.03847 0.00047 0.00004 -0.06043 -0.06038 -0.09885 - D27 -1.29292 -0.00015 -0.00216 -0.03950 -0.04166 -1.33457 - D28 1.31939 -0.00022 -0.00098 -0.03160 -0.03258 1.28681 - D29 0.29833 -0.00001 -0.00062 0.00790 0.00728 0.30560 - D30 2.91063 -0.00007 0.00056 0.01581 0.01636 2.92699 - D31 1.97875 0.00007 -0.00154 -0.02600 -0.02743 1.95132 - D32 -1.69213 0.00001 -0.00036 -0.01810 -0.01835 -1.71048 - D33 1.97136 0.00012 0.00476 -0.00542 0.00006 1.97142 - D34 -1.70905 0.00003 0.00476 0.01781 0.02323 -1.68582 - D35 -1.32220 -0.00019 0.00385 -0.00231 0.00063 -1.32158 - D36 1.28057 -0.00028 0.00385 0.02092 0.02380 1.30437 - D37 -2.68002 -0.00024 0.00376 -0.00591 -0.00233 -2.68235 - D38 -0.07724 -0.00033 0.00376 0.01732 0.02084 -0.05640 - D39 0.31554 0.00000 -0.00267 0.00819 0.00566 0.32120 - D40 2.91832 -0.00009 -0.00267 0.03142 0.02883 2.94715 - D41 -1.46822 -0.00013 0.00376 0.02972 0.03365 -1.43457 - D42 1.15981 -0.00228 -0.00298 0.04253 0.03979 1.19960 - D43 -2.82625 0.00033 0.00396 0.00615 0.00996 -2.81629 - D44 -0.19822 -0.00181 -0.00279 0.01896 0.01610 -0.18212 - D45 1.83473 0.00017 0.00304 -0.03751 -0.03471 1.80002 - D46 -1.82043 -0.00197 -0.00370 -0.02470 -0.02857 -1.84899 - D47 0.16252 0.00016 0.00259 -0.00985 -0.00730 0.15522 - D48 2.79054 -0.00199 -0.00415 0.00296 -0.00116 2.78938 - D49 -0.61648 -0.00008 0.00500 0.03792 0.04276 -0.57372 - D50 1.49228 -0.00023 0.00704 0.03381 0.04066 1.53295 - D51 -2.70131 -0.00059 0.00378 0.01943 0.02305 -2.67826 - D52 3.00686 0.00062 0.00794 0.06411 0.07214 3.07901 - D53 -1.16756 0.00047 0.00999 0.06000 0.07005 -1.09751 - D54 0.92204 0.00011 0.00672 0.04562 0.05243 0.97447 - D55 -1.48985 -0.00027 0.01210 -0.19961 -0.18684 -1.67669 - D56 0.60696 -0.00104 0.00413 -0.15077 -0.14674 0.46022 - D57 2.68962 0.00026 0.00383 -0.14408 -0.14058 2.54903 - D58 1.09392 -0.00019 0.01141 -0.22347 -0.21155 0.88237 - D59 -3.09246 -0.00095 0.00344 -0.17463 -0.17144 3.01928 - D60 -1.00981 0.00035 0.00313 -0.16795 -0.16529 -1.17510 - D61 -0.69275 -0.00041 -0.00093 -0.01002 -0.01098 -0.70373 - D62 -2.77383 -0.00002 -0.00251 -0.01880 -0.02136 -2.79519 - D63 1.42655 0.00008 -0.00149 -0.01330 -0.01488 1.41167 - D64 2.88147 -0.00059 -0.00109 0.00522 0.00416 2.88564 - D65 0.80040 -0.00020 -0.00267 -0.00356 -0.00622 0.79418 - D66 -1.28242 -0.00010 -0.00164 0.00194 0.00026 -1.28215 - D67 0.47905 0.00014 0.00251 0.01744 0.02003 0.49909 - D68 2.56536 -0.00001 0.00244 0.01433 0.01684 2.58220 - D69 -1.61174 0.00003 0.00184 0.01887 0.02079 -1.59096 - D70 3.11447 0.00004 0.00301 -0.00586 -0.00293 3.11154 - D71 -1.08241 -0.00011 0.00293 -0.00897 -0.00612 -1.08853 - D72 1.02367 -0.00007 0.00234 -0.00444 -0.00217 1.02150 - D73 0.83686 -0.00014 -0.00317 -0.00901 -0.01231 0.82454 - D74 2.91834 0.00033 -0.00061 0.00181 0.00111 2.91946 - D75 -1.25919 0.00029 -0.00128 0.00083 -0.00050 -1.25969 - D76 -1.24146 -0.00059 -0.00594 -0.00569 -0.01167 -1.25313 - D77 0.84003 -0.00013 -0.00339 0.00514 0.00176 0.84178 - D78 2.94568 -0.00016 -0.00406 0.00415 0.00014 2.94582 - D79 2.92282 -0.00011 -0.00175 0.01140 0.00957 2.93239 - D80 -1.27888 0.00036 0.00080 0.02223 0.02300 -1.25588 - D81 0.82678 0.00032 0.00013 0.02124 0.02138 0.84816 - D82 -0.62024 -0.00003 -0.00039 0.00424 0.00395 -0.61629 - D83 1.48859 0.00004 -0.00022 0.00425 0.00409 1.49267 - D84 -2.70957 0.00011 -0.00016 0.00303 0.00290 -2.70666 - D85 2.94405 -0.00023 -0.00058 -0.00486 -0.00534 2.93871 - D86 -1.23031 -0.00016 -0.00041 -0.00485 -0.00521 -1.23551 - D87 0.85472 -0.00009 -0.00035 -0.00607 -0.00639 0.84833 - D88 2.50343 0.00005 0.00169 0.00140 0.00312 2.50655 - D89 -1.67266 -0.00003 0.00211 0.00124 0.00339 -1.66928 - D90 0.41851 0.00007 0.00230 0.00247 0.00480 0.42331 - D91 -1.12999 0.00003 0.00141 0.00725 0.00863 -1.12136 - D92 0.97711 -0.00005 0.00183 0.00709 0.00889 0.98599 - D93 3.06827 0.00005 0.00201 0.00832 0.01030 3.07858 - D94 -0.70720 -0.00003 0.00040 -0.00707 -0.00660 -0.71380 - D95 -2.79188 -0.00011 -0.00062 -0.00883 -0.00942 -2.80130 - D96 1.40781 -0.00005 -0.00007 -0.00797 -0.00799 1.39983 - D97 2.88686 0.00020 -0.00073 -0.01335 -0.01405 2.87281 - D98 0.80217 0.00011 -0.00175 -0.01511 -0.01687 0.78531 - D99 -1.28131 0.00018 -0.00119 -0.01426 -0.01544 -1.29675 - D100 -1.55918 0.00016 -0.00240 -0.00654 -0.00889 -1.56807 - D101 0.53107 0.00001 -0.00230 -0.00612 -0.00837 0.52270 - D102 2.61578 0.00009 -0.00196 -0.00390 -0.00581 2.60997 - D103 1.05198 0.00013 -0.00092 0.00136 0.00039 1.05238 - D104 -3.14095 -0.00003 -0.00082 0.00177 0.00091 -3.14004 - D105 -1.05625 0.00006 -0.00048 0.00400 0.00348 -1.05277 - D106 0.84929 0.00002 0.00004 0.00193 0.00199 0.85127 - D107 2.93593 0.00005 0.00067 0.00235 0.00303 2.93896 - D108 -1.23915 0.00011 0.00023 0.00307 0.00330 -1.23585 - D109 -1.23417 -0.00007 -0.00064 -0.00016 -0.00079 -1.23496 - D110 0.85247 -0.00004 -0.00001 0.00026 0.00026 0.85273 - D111 2.96058 0.00002 -0.00045 0.00098 0.00052 2.96111 - D112 2.94007 -0.00004 0.00013 0.00354 0.00371 2.94377 - D113 -1.25648 -0.00001 0.00076 0.00396 0.00475 -1.25173 - D114 0.85163 0.00004 0.00032 0.00468 0.00502 0.85665 - D115 -0.70515 -0.00033 0.00147 -0.00600 -0.00465 -0.70980 - D116 1.41427 -0.00048 -0.00054 -0.00555 -0.00611 1.40816 - D117 -2.78950 -0.00066 -0.00038 -0.00510 -0.00548 -2.79499 - D118 2.89494 0.00004 0.00196 -0.01849 -0.01677 2.87817 - D119 -1.26882 -0.00011 -0.00005 -0.01804 -0.01824 -1.28705 - D120 0.81059 -0.00029 0.00011 -0.01759 -0.01761 0.79298 - D121 2.58003 -0.00009 -0.00128 -0.02332 -0.02462 2.55541 - D122 -1.59548 0.00009 -0.00190 -0.02192 -0.02384 -1.61932 - D123 0.49345 0.00001 -0.00143 -0.01944 -0.02089 0.47257 - D124 -1.10075 0.00001 -0.00059 -0.00556 -0.00613 -1.10688 - D125 1.00692 0.00019 -0.00121 -0.00416 -0.00535 1.00157 - D126 3.09586 0.00011 -0.00074 -0.00168 -0.00240 3.09346 - D127 -0.57282 0.00021 -0.00246 0.00971 0.00720 -0.56562 - D128 -2.66342 0.00055 -0.00029 0.00488 0.00449 -2.65893 - D129 1.54139 0.00173 -0.00060 0.02640 0.02566 1.56705 - D130 3.01961 -0.00003 -0.00005 -0.01598 -0.01592 3.00369 - D131 0.92902 0.00031 0.00212 -0.02081 -0.01864 0.91038 - D132 -1.14936 0.00149 0.00180 0.00071 0.00253 -1.14683 - D133 2.54078 0.00141 0.00760 0.02579 0.03333 2.57411 - D134 -1.63264 0.00032 0.00773 0.02297 0.03067 -1.60197 - D135 0.45352 -0.00001 0.00802 0.03122 0.03919 0.49271 - D136 -1.10677 0.00100 0.00135 0.03808 0.03946 -1.06731 - D137 1.00300 -0.00009 0.00148 0.03526 0.03680 1.03979 - D138 3.08915 -0.00042 0.00177 0.04351 0.04532 3.13448 - D139 0.81338 -0.00072 0.00102 0.00274 0.00374 0.81711 - D140 2.90608 -0.00080 -0.00115 0.01341 0.01226 2.91835 - D141 -1.26575 -0.00091 -0.00227 0.00841 0.00608 -1.25967 - D142 -1.27760 -0.00004 0.00231 0.00253 0.00482 -1.27278 - D143 0.81510 -0.00012 0.00014 0.01321 0.01335 0.82845 - D144 2.92646 -0.00024 -0.00097 0.00820 0.00717 2.93362 - D145 2.90098 -0.00004 0.00220 0.00315 0.00531 2.90629 - D146 -1.28950 -0.00012 0.00002 0.01383 0.01384 -1.27566 - D147 0.82185 -0.00024 -0.00109 0.00882 0.00765 0.82951 - Item Value Threshold Converged? - Maximum Force 0.007107 0.000015 NO - RMS Force 0.000883 0.000010 NO - Maximum Displacement 0.527823 0.000060 NO - RMS Displacement 0.073501 0.000040 NO - Predicted change in Energy=-7.249524D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 21:33:49 2022, MaxMem= 6039797760 cpu: 3.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.380313 42.097871 23.470207 - 2 8 0 37.083895 43.690686 23.176415 - 3 8 0 39.549631 43.678092 24.113978 - 4 6 0 37.703766 44.966403 23.346688 - 5 6 0 38.771670 44.840812 24.406366 - 6 6 0 35.993443 43.710964 22.246946 - 7 6 0 40.787704 43.609118 24.826015 - 8 1 0 38.142225 45.277791 22.370919 - 9 1 0 36.963525 45.711059 23.647812 - 10 1 0 39.406956 45.728974 24.397544 - 11 1 0 38.337290 44.730538 25.403259 - 12 1 0 36.349811 44.192120 21.345464 - 13 1 0 35.664903 42.687873 22.084524 - 14 1 0 35.175580 44.301703 22.663057 - 15 1 0 41.267276 42.673849 24.543430 - 16 1 0 41.418909 44.452885 24.544946 - 17 1 0 40.604737 43.627096 25.902668 - 18 8 0 39.677512 40.597551 24.165611 - 19 8 0 37.553029 41.616703 25.330465 - 20 6 0 39.194679 39.912262 25.326889 - 21 6 0 38.457554 40.910305 26.181031 - 22 6 0 40.613968 39.821616 23.411904 - 23 6 0 36.548759 42.342626 26.048247 - 24 1 0 38.534174 39.097889 25.012549 - 25 1 0 40.032080 39.492543 25.887775 - 26 1 0 37.902514 40.390823 26.965537 - 27 1 0 39.144053 41.624901 26.647776 - 28 1 0 41.508370 39.643574 24.010396 - 29 1 0 40.166542 38.866615 23.126230 - 30 1 0 40.869981 40.395247 22.525084 - 31 1 0 37.012492 43.084713 26.702242 - 32 1 0 35.918051 42.838117 25.314185 - 33 1 0 35.955358 41.649697 26.646118 - 34 8 0 37.155011 40.805474 22.399799 - 35 8 0 39.223787 42.195284 21.541634 - 36 6 0 37.749197 40.364037 21.168929 - 37 6 0 38.451832 41.545940 20.534487 - 38 6 0 36.183019 39.901755 22.935061 - 39 6 0 40.065429 43.214951 21.005044 - 40 1 0 38.447813 39.550050 21.383803 - 41 1 0 36.974017 39.995124 20.493801 - 42 1 0 39.097834 41.198238 19.725023 - 43 1 0 37.753091 42.285115 20.121025 - 44 1 0 35.343423 39.817146 22.243232 - 45 1 0 36.628248 38.916811 23.095081 - 46 1 0 35.843693 40.315148 23.881686 - 47 1 0 40.767866 42.771931 20.297686 - 48 1 0 39.449997 43.966788 20.502746 - 49 1 0 40.609593 43.661089 21.833488 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.074625 0.000000 - 3 O 2.068537 2.637998 0.000000 - 4 C 2.949822 1.428526 2.378171 0.000000 - 5 C 2.924600 2.384147 1.429207 1.509672 0.000000 - 6 C 3.129790 1.432972 4.016635 2.389720 3.695700 - 7 C 3.149225 4.055371 1.429888 3.679851 2.399493 - 8 H 3.372982 2.070697 2.752832 1.114152 2.174902 - 9 H 3.885094 2.078127 3.322380 1.092312 2.145256 - 10 H 3.885725 3.323008 2.075303 2.141650 1.092015 - 11 H 3.266416 2.758828 2.059043 2.164826 1.092997 - 12 H 3.608788 2.035361 4.262363 2.537244 3.956681 - 13 H 3.105104 2.052169 4.493365 3.307827 4.436001 - 14 H 3.972238 2.068464 4.650417 2.702018 4.032571 - 15 H 3.133387 4.517008 2.035495 4.403021 3.307955 - 16 H 3.991769 4.609357 2.068874 3.937234 2.679098 - 17 H 3.633656 4.453406 2.077321 4.091749 2.659353 - 18 O 2.101731 4.156060 3.083626 4.863453 4.345547 - 19 O 2.092004 3.026784 3.116982 3.895969 3.568462 - 20 C 2.981166 4.832849 3.972231 5.629242 5.031591 - 21 C 2.960548 4.318005 3.622979 5.005359 4.324001 - 22 C 3.189663 5.242763 4.061789 5.911206 5.438322 - 23 C 3.171874 3.217306 3.811836 3.939120 3.725324 - 24 H 3.376742 5.154462 4.776698 6.156633 5.779709 - 25 H 3.919273 5.802384 4.571425 6.468485 5.690974 - 26 H 3.919138 5.090843 4.653012 5.837080 5.206457 - 27 H 3.302112 4.534541 3.286368 4.912967 3.937597 - 28 H 4.012496 6.053975 4.486059 6.576323 5.887071 - 29 H 3.708093 5.725110 4.950408 6.581891 6.267013 - 30 H 3.160796 5.061481 3.878786 5.620980 5.263571 - 31 H 3.645661 3.578234 3.672640 3.908754 3.383732 - 32 H 3.164009 2.579948 3.915920 3.404324 3.602508 - 33 H 4.020905 4.180678 4.841995 4.994367 4.809503 - 34 O 2.077842 2.988751 4.113945 4.302448 4.787886 - 35 O 2.107210 3.080239 2.986946 3.639751 3.925547 - 36 C 2.949639 3.941981 4.785168 5.091805 5.618538 - 37 C 2.988008 3.667556 4.308595 4.490841 5.094108 - 38 C 3.152365 3.902029 5.194674 5.304033 5.767161 - 39 C 3.188183 3.718967 3.185281 3.758768 3.985753 - 40 H 3.293787 4.713660 5.070365 5.808908 6.101881 - 41 H 3.906175 4.567895 5.770938 5.777986 6.482316 - 42 H 3.917982 4.709602 5.061297 5.409155 5.940514 - 43 H 3.412549 3.429119 4.594738 4.194835 5.092469 - 44 H 3.991224 4.347917 6.008226 5.770934 6.455172 - 45 H 3.650971 4.796259 5.678241 6.149602 6.434867 - 46 H 3.127596 3.664665 5.009723 5.037883 5.415716 - 47 H 4.027363 4.764748 4.107227 4.847766 5.014611 - 48 H 3.666456 3.580946 3.624123 3.483757 4.057376 - 49 H 3.176820 3.772913 2.514845 3.526677 3.374820 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.444897 0.000000 - 8 H 2.662250 3.976245 0.000000 - 9 H 2.627520 4.520029 1.790952 0.000000 - 10 H 4.511042 2.565900 2.431114 2.555929 0.000000 - 11 H 4.061461 2.755961 3.087495 2.435211 1.775534 - 12 H 1.082210 5.670010 2.333020 2.825708 4.585111 - 13 H 1.086754 5.882819 3.595388 3.642793 5.348019 - 14 H 1.091339 6.054254 3.136729 2.480478 4.790624 - 15 H 5.844892 1.088380 4.611536 5.343131 3.579925 - 16 H 5.938597 1.090579 4.017900 4.715751 2.387067 - 17 H 5.885182 1.092237 4.611075 4.762952 2.849205 - 18 O 5.191048 3.276919 5.242392 5.812212 5.143782 - 19 O 4.040585 3.832402 4.744431 4.465712 4.606317 - 20 C 5.845006 4.056520 6.215651 6.436101 5.894309 - 21 C 5.421490 3.814348 5.804422 5.629969 5.225108 - 22 C 6.150886 4.046612 6.079721 6.933031 6.109438 - 23 C 4.078065 4.589826 4.967601 4.156977 4.728791 - 24 H 5.948474 5.046224 6.732237 6.932782 6.716492 - 25 H 6.881954 4.317927 7.029147 7.287208 6.442409 - 26 H 6.077252 4.822790 6.711962 6.339867 6.111775 - 27 H 5.800457 3.155553 5.713035 5.518258 4.687864 - 28 H 7.075863 4.112194 6.764852 7.589563 6.449645 - 29 H 6.454116 5.076066 6.765466 7.574812 7.020340 - 30 H 5.903555 3.953482 5.594967 6.691694 5.839108 - 31 H 4.613059 4.248230 4.984601 4.028602 4.247023 - 32 H 3.189906 4.954420 4.422869 3.481897 4.622742 - 33 H 4.858290 5.523013 6.018536 5.147902 5.797423 - 34 O 3.132806 5.190704 4.580070 5.065468 5.770883 - 35 O 3.637289 3.902810 3.370362 4.680325 4.547168 - 36 C 3.930231 5.756506 5.073877 5.945821 6.477242 - 37 C 3.696420 5.303793 4.170738 5.408888 5.773495 - 38 C 3.875502 6.206720 5.749653 5.904678 6.818292 - 39 C 4.285956 3.908563 3.133630 4.778764 4.273517 - 40 H 4.907357 5.813773 5.820207 6.729553 6.941304 - 41 H 4.224040 6.809790 5.726679 6.528385 7.350880 - 42 H 4.723466 5.889663 4.955472 6.348945 6.515794 - 43 H 3.106275 5.753155 3.764247 4.979832 5.734461 - 44 H 3.947703 7.119692 6.137445 6.271824 7.490198 - 45 H 4.909807 6.504994 6.578647 6.824934 7.471491 - 46 H 3.771786 6.015417 5.673931 5.515848 6.501728 - 47 H 5.241804 4.605110 4.179907 5.859593 5.234979 - 48 H 3.880135 4.539609 2.630412 4.372238 4.275114 - 49 H 4.634898 2.998273 2.998410 4.559382 3.506689 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.550348 0.000000 - 13 H 4.725266 1.810543 0.000000 - 14 H 4.205832 1.768298 1.782858 0.000000 - 15 H 3.681588 6.059174 6.118251 6.579853 0.000000 - 16 H 3.210945 6.000036 6.502117 6.522539 1.785487 - 17 H 2.570663 6.260332 6.313662 6.358138 1.787502 - 18 O 4.517692 5.652234 4.980101 6.020448 2.642179 - 19 O 3.211904 4.894970 3.904940 4.469513 3.941143 - 20 C 4.894561 6.500939 5.538616 6.520456 3.540598 - 21 C 3.900457 6.212535 5.266879 5.886346 3.699508 - 22 C 5.765958 6.446279 5.871168 7.085761 3.137259 - 23 C 3.052372 5.057309 4.075721 4.145252 4.963726 - 24 H 5.649615 6.646063 5.449224 6.624194 4.525197 - 25 H 5.526631 7.501847 6.614158 7.557275 3.667926 - 26 H 4.632803 6.960314 5.840174 6.422031 4.732909 - 27 H 3.441608 6.520193 5.835895 6.228325 3.168065 - 28 H 6.154106 7.375762 6.864608 7.976071 3.086231 - 29 H 6.551077 6.789666 5.995992 7.393538 4.208931 - 30 H 5.787327 6.019940 5.704653 6.906926 3.069787 - 31 H 2.480159 5.510042 4.826676 4.601122 4.788785 - 32 H 3.072769 4.215506 3.243050 3.117984 5.406964 - 33 H 4.087772 5.892066 4.687250 4.848295 5.804020 - 34 O 5.081799 3.637216 2.421414 4.026297 4.999670 - 35 O 4.703779 3.505078 3.633597 4.699209 3.662739 - 36 C 6.110788 4.079665 3.253123 4.935700 5.394383 - 37 C 5.818911 3.475406 3.387270 4.781095 5.026980 - 38 C 5.835241 4.578414 2.958769 4.521998 6.010077 - 39 C 4.962637 3.857015 4.561548 5.276425 3.775897 - 40 H 6.557874 5.094301 4.252239 5.909501 5.262200 - 41 H 6.955964 4.327787 3.390439 5.146520 6.481292 - 42 H 6.730374 4.375018 4.423943 5.800656 5.486434 - 43 H 5.850075 2.665542 2.894489 4.143925 5.662003 - 44 H 6.564330 4.578122 2.893029 4.507291 6.967330 - 45 H 6.484437 5.564851 4.021215 5.594099 6.142770 - 46 H 5.294231 4.660418 2.981876 4.221854 5.951187 - 47 H 5.984205 4.757518 5.407410 6.261696 4.276140 - 48 H 5.082958 3.220574 4.297043 4.801015 4.615336 - 49 H 4.364670 4.320405 5.045803 5.534173 2.958205 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785557 0.000000 - 18 O 4.247347 3.613205 0.000000 - 19 O 4.858600 3.698921 2.628494 0.000000 - 20 C 5.116239 4.014944 1.432241 2.366463 0.000000 - 21 C 4.898599 3.474022 2.376558 1.428505 1.506320 - 22 C 4.835325 4.548150 1.430769 4.033926 2.385323 - 23 C 5.516473 4.256996 4.047060 1.432038 3.664412 - 24 H 6.100519 5.058978 2.067247 2.721790 1.094659 - 25 H 5.322732 4.174049 2.076682 3.311849 1.091786 - 26 H 5.892762 4.348007 3.321587 2.073255 2.140999 - 27 H 4.194563 2.587966 2.738826 2.065607 2.163432 - 28 H 4.839754 4.501743 2.070315 4.613084 2.675540 - 29 H 5.898101 5.528363 2.077403 4.387720 2.623127 - 30 H 4.565697 4.682230 2.038195 4.512680 3.300004 - 31 H 5.093362 3.719909 4.441036 2.080626 4.088763 - 32 H 5.784345 4.788928 4.524700 2.040900 4.392845 - 33 H 6.490237 5.106814 4.595036 2.069924 3.905412 - 34 O 6.007170 5.668532 3.086153 3.066809 3.677762 - 35 O 4.351460 4.793300 3.105459 4.181080 4.420543 - 36 C 6.448485 6.419497 3.571139 4.350406 4.425172 - 37 C 5.773877 6.146835 3.948012 4.879985 5.117406 - 38 C 7.121732 6.498957 3.769598 3.248990 3.845912 - 39 C 3.986890 4.944434 4.121947 5.251267 5.508566 - 40 H 6.546605 6.457149 3.216812 4.543989 4.029508 - 41 H 7.486019 7.458498 4.599347 5.134013 5.319487 - 42 H 6.261931 6.806865 4.518371 5.829452 5.748393 - 43 H 6.140727 6.584846 4.786434 5.255955 5.899969 - 44 H 7.981196 7.455777 4.805091 4.201401 4.934587 - 45 H 7.463287 6.773610 3.642655 3.625132 3.543791 - 46 H 6.974512 6.141735 3.854677 2.591300 3.671516 - 47 H 4.613966 5.672190 4.569207 6.082647 5.995458 - 48 H 4.522420 5.532447 4.981978 5.694581 6.306879 - 49 H 2.938356 4.069325 3.961418 5.074538 5.315970 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.674701 0.000000 - 23 C 2.390120 5.461842 0.000000 - 24 H 2.157794 2.722386 3.942443 0.000000 - 25 H 2.138967 2.564531 4.503581 1.779183 0.000000 - 26 H 1.092420 4.506028 2.546293 2.425868 2.550202 - 27 H 1.095345 3.985393 2.758644 3.071109 2.431696 - 28 H 3.952688 1.090801 6.002954 3.185580 2.393072 - 29 H 4.053285 1.092624 5.805961 2.505257 2.834783 - 30 H 4.410332 1.086759 5.905753 3.650563 3.581151 - 31 H 2.662314 5.868966 1.092452 4.589700 4.762872 - 32 H 3.304082 5.896574 1.087268 4.574319 5.333583 - 33 H 2.650281 5.958579 1.090745 3.978764 4.674190 - 34 O 4.000665 3.735869 4.005190 3.412390 4.708215 - 35 O 4.874658 3.326381 5.242809 4.702837 5.181417 - 36 C 5.091300 3.678596 5.400334 4.122224 5.313996 - 37 C 5.682211 3.990946 5.887100 5.104192 5.947378 - 38 C 4.089866 4.457253 3.972851 3.238840 4.868392 - 39 C 5.889608 4.196258 6.209816 5.946010 6.139909 - 40 H 4.986360 2.979794 5.758639 3.657829 4.774827 - 41 H 5.948363 4.668476 6.045120 4.863970 6.220875 - 42 H 6.494067 4.217445 6.913072 5.717265 6.462331 - 43 H 6.253802 5.008326 6.048610 5.890290 6.800562 - 44 H 5.138002 5.398560 4.723242 4.285714 5.947399 - 45 H 4.104079 4.099391 4.523684 2.709618 4.440346 - 46 H 3.531780 4.818692 3.049881 3.162161 4.716318 - 47 H 6.589153 4.292598 7.145216 6.381058 6.522642 - 48 H 6.524565 5.196198 6.465884 6.699495 7.025398 - 49 H 5.576666 4.151260 5.999409 5.936041 5.843589 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779141 0.000000 - 28 H 4.721593 4.058500 0.000000 - 29 H 4.710554 4.588563 1.784914 0.000000 - 30 H 5.340740 4.635457 1.782892 1.786874 0.000000 - 31 H 2.849299 2.584100 6.269003 6.366180 6.289841 - 32 H 3.557289 3.695599 6.569372 6.213667 6.186139 - 33 H 2.340557 3.188792 6.465872 6.153798 6.535295 - 34 O 4.645069 4.761624 4.784953 3.654613 3.739650 - 35 O 5.866905 5.138520 4.222006 3.805229 2.630069 - 36 C 5.798697 5.792509 4.767010 3.452080 3.402855 - 37 C 6.557015 6.152862 5.004334 4.103187 3.336767 - 38 C 4.409148 5.051852 5.438967 4.120257 4.730668 - 39 C 6.941281 5.934443 4.885586 4.839181 3.302810 - 40 H 5.670980 5.700805 4.034198 2.541096 2.807807 - 41 H 6.549966 6.725819 5.748946 4.288990 4.411886 - 42 H 7.382802 6.936043 5.156752 4.259908 3.409640 - 43 H 7.103381 6.705903 6.017231 5.151907 4.366475 - 44 H 5.401686 6.092025 6.415572 4.994564 5.563855 - 45 H 4.333232 5.126858 5.018125 3.538787 4.528020 - 46 H 3.708721 4.501010 5.705799 4.621254 5.206760 - 47 H 7.638073 6.654028 4.911129 4.859398 3.258889 - 48 H 7.546516 6.583269 5.935545 5.779954 4.343053 - 49 H 6.660394 5.428741 4.656947 4.985424 3.348407 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784744 0.000000 - 33 H 1.783242 1.785435 0.000000 - 34 O 4.870961 3.762361 4.492561 0.000000 - 35 O 5.684434 5.057003 6.085725 2.635878 0.000000 - 36 C 6.209860 5.163073 5.905114 1.436302 2.380503 - 37 C 6.517724 5.561950 6.602664 2.389439 1.425450 - 38 C 5.001090 3.788491 4.108415 1.431078 4.055637 - 39 C 6.464940 5.992616 7.152930 4.027586 1.426888 - 40 H 6.545211 5.714805 6.189734 2.068738 2.761216 - 41 H 6.934824 5.695066 6.451843 2.079003 3.316644 - 42 H 7.522568 6.636186 7.614495 3.329152 2.076064 - 43 H 6.670852 5.535530 6.797973 2.782058 2.046740 - 44 H 5.774561 4.345943 4.808129 2.069579 4.604890 - 45 H 5.525456 4.561299 4.531149 2.080371 4.460763 - 46 H 4.122150 2.902233 3.071738 2.038619 4.520597 - 47 H 7.430949 6.977847 8.045013 4.619367 2.064971 - 48 H 6.719616 6.074413 7.437905 4.342773 2.066079 - 49 H 6.080799 5.899416 6.990637 4.517674 2.038190 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.514301 0.000000 - 38 C 2.405377 3.689663 0.000000 - 39 C 3.676888 2.368696 5.456679 0.000000 - 40 H 1.093988 2.169085 2.767560 4.023884 0.000000 - 41 H 1.092153 2.142574 2.567907 4.492826 1.778277 - 42 H 2.144663 1.092450 4.525634 2.577174 2.427057 - 43 H 2.188301 1.097985 4.008034 2.644427 3.091574 - 44 H 2.690904 3.945978 1.091195 5.947733 3.232212 - 45 H 2.657263 4.098099 1.092679 5.886975 2.576874 - 46 H 3.315477 4.418255 1.087260 5.874265 3.688663 - 47 H 3.958457 2.631186 6.017847 1.090889 4.116166 - 48 H 4.039349 2.618749 5.754459 1.093764 4.613915 - 49 H 4.415207 3.288950 5.911058 1.086955 4.666493 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.559122 0.000000 - 43 H 2.447444 1.773824 0.000000 - 44 H 2.398128 4.726986 4.049831 0.000000 - 45 H 2.837070 4.760363 4.632035 1.785224 0.000000 - 46 H 3.585779 5.352302 4.655013 1.784042 1.785950 - 47 H 4.705573 2.365050 3.058932 6.476147 6.310610 - 48 H 4.680243 2.897195 2.419344 6.092025 6.339143 - 49 H 5.333992 3.577244 3.603531 6.532712 6.320672 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.567216 0.000000 - 48 H 6.144684 1.790673 0.000000 - 49 H 6.172863 1.781668 1.791365 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3698753 0.3646127 0.3199791 - Leave Link 202 at Wed May 18 21:33:49 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2045.5628005507 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2879 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.84D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 189 - GePol: Fraction of low-weight points (<1% of avg) = 6.56% - GePol: Cavity surface area = 366.726 Ang**2 - GePol: Cavity volume = 450.820 Ang**3 - Leave Link 301 at Wed May 18 21:33:49 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51054 LenP2D= 108487. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.16D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 21:33:51 2022, MaxMem= 6039797760 cpu: 38.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 21:33:51 2022, MaxMem= 6039797760 cpu: 22.2 elap: 0.9 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.129332 -0.092599 -0.029353 - Rot= 1.000000 0.000106 0.000383 -0.000595 Ang= 0.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87310635739 - Leave Link 401 at Wed May 18 21:33:56 2022, MaxMem= 6039797760 cpu: 111.3 elap: 4.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24865923. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.51D-14 for 620. - Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-14 for 620 452. - Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 620. - Iteration 1 A^-1*A deviation from orthogonality is 4.32D-14 for 696 620. - E= -1126.62028603751 - DIIS: error= 3.09D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.62028603751 IErMin= 1 ErrMin= 3.09D-03 - ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02 - IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.698 Goal= None Shift= 0.000 - GapD= 0.698 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.07D-04 MaxDP=1.13D-02 OVMax= 1.84D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.07D-04 CP: 1.00D+00 - E= -1126.63410792514 Delta-E= -0.013821887624 Rises=F Damp=F - DIIS: error= 6.56D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63410792514 IErMin= 2 ErrMin= 6.56D-04 - ErrMax= 6.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 1.12D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 - Coeff-Com: -0.130D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.130D+00 0.113D+01 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.59D-05 MaxDP=3.39D-03 DE=-1.38D-02 OVMax= 5.69D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.72D-05 CP: 1.00D+00 1.13D+00 - E= -1126.63507404075 Delta-E= -0.000966115614 Rises=F Damp=F - DIIS: error= 2.35D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63507404075 IErMin= 3 ErrMin= 2.35D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 4.60D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - Coeff-Com: -0.547D-01 0.266D+00 0.789D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.545D-01 0.265D+00 0.790D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.47D-05 MaxDP=7.49D-04 DE=-9.66D-04 OVMax= 1.52D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.27D-05 CP: 1.00D+00 1.16D+00 9.83D-01 - E= -1126.63514861151 Delta-E= -0.000074570765 Rises=F Damp=F - DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63514861151 IErMin= 4 ErrMin= 1.21D-04 - ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 7.48D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 - Coeff-Com: -0.554D-02-0.475D-01 0.338D+00 0.715D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.554D-02-0.475D-01 0.338D+00 0.715D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=6.06D-06 MaxDP=3.91D-04 DE=-7.46D-05 OVMax= 6.98D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.29D-06 CP: 1.00D+00 1.17D+00 1.09D+00 1.06D+00 - E= -1126.63516826557 Delta-E= -0.000019654058 Rises=F Damp=F - DIIS: error= 3.24D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63516826557 IErMin= 5 ErrMin= 3.24D-05 - ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 2.26D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.506D-02-0.536D-01 0.264D-01 0.251D+00 0.771D+00 - Coeff: 0.506D-02-0.536D-01 0.264D-01 0.251D+00 0.771D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.59D-06 MaxDP=1.71D-04 DE=-1.97D-05 OVMax= 2.49D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.38D-06 CP: 1.00D+00 1.17D+00 1.14D+00 1.16D+00 1.12D+00 - E= -1126.63516999003 Delta-E= -0.000001724454 Rises=F Damp=F - DIIS: error= 4.76D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63516999003 IErMin= 6 ErrMin= 4.76D-06 - ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 1.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-02-0.700D-02-0.100D-01 0.664D-02 0.110D+00 0.899D+00 - Coeff: 0.110D-02-0.700D-02-0.100D-01 0.664D-02 0.110D+00 0.899D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.00D-07 MaxDP=5.70D-05 DE=-1.72D-06 OVMax= 6.68D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.86D-07 CP: 1.00D+00 1.17D+00 1.14D+00 1.19D+00 1.21D+00 - CP: 1.21D+00 - E= -1126.63517005913 Delta-E= -0.000000069100 Rises=F Damp=F - DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63517005913 IErMin= 7 ErrMin= 1.62D-06 - ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 4.33D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-03 0.329D-02-0.483D-02-0.233D-01-0.514D-01 0.262D+00 - Coeff-Com: 0.815D+00 - Coeff: -0.179D-03 0.329D-02-0.483D-02-0.233D-01-0.514D-01 0.262D+00 - Coeff: 0.815D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.81D-07 MaxDP=1.84D-05 DE=-6.91D-08 OVMax= 2.59D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 9.97D-08 CP: 1.00D+00 1.17D+00 1.15D+00 1.20D+00 1.25D+00 - CP: 1.32D+00 1.11D+00 - E= -1126.63517006878 Delta-E= -0.000000009653 Rises=F Damp=F - DIIS: error= 6.55D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63517006878 IErMin= 8 ErrMin= 6.55D-07 - ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 7.60D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-03 0.158D-02-0.917D-03-0.836D-02-0.251D-01 0.278D-01 - Coeff-Com: 0.278D+00 0.727D+00 - Coeff: -0.131D-03 0.158D-02-0.917D-03-0.836D-02-0.251D-01 0.278D-01 - Coeff: 0.278D+00 0.727D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=6.72D-08 MaxDP=3.24D-06 DE=-9.65D-09 OVMax= 7.17D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.24D-08 CP: 1.00D+00 1.17D+00 1.15D+00 1.20D+00 1.26D+00 - CP: 1.34D+00 1.19D+00 1.12D+00 - E= -1126.63517006955 Delta-E= -0.000000000774 Rises=F Damp=F - DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63517006955 IErMin= 9 ErrMin= 2.72D-07 - ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 7.76D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.234D-04 0.912D-04 0.508D-03 0.475D-03-0.223D-02-0.322D-01 - Coeff-Com: -0.197D-01 0.276D+00 0.777D+00 - Coeff: -0.234D-04 0.912D-04 0.508D-03 0.475D-03-0.223D-02-0.322D-01 - Coeff: -0.197D-01 0.276D+00 0.777D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.80D-08 MaxDP=1.36D-06 DE=-7.74D-10 OVMax= 3.50D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.19D-08 CP: 1.00D+00 1.17D+00 1.15D+00 1.20D+00 1.26D+00 - CP: 1.34D+00 1.23D+00 1.25D+00 1.13D+00 - E= -1126.63517006972 Delta-E= -0.000000000167 Rises=F Damp=F - DIIS: error= 8.70D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63517006972 IErMin=10 ErrMin= 8.70D-08 - ErrMax= 8.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 1.27D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.987D-05-0.164D-03 0.265D-03 0.108D-02 0.210D-02-0.107D-01 - Coeff-Com: -0.348D-01-0.230D-01 0.166D+00 0.899D+00 - Coeff: 0.987D-05-0.164D-03 0.265D-03 0.108D-02 0.210D-02-0.107D-01 - Coeff: -0.348D-01-0.230D-01 0.166D+00 0.899D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=9.01D-09 MaxDP=5.13D-07 DE=-1.67D-10 OVMax= 1.37D-06 - - Error on total polarization charges = 0.00361 - SCF Done: E(RwB97X) = -1126.63517007 A.U. after 10 cycles - NFock= 10 Conv=0.90D-08 -V/T= 2.0042 - KE= 1.121883434599D+03 PE=-6.692925478328D+03 EE= 2.398844073108D+03 - Leave Link 502 at Wed May 18 21:41:04 2022, MaxMem= 6039797760 cpu: 11928.8 elap: 428.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51054 LenP2D= 108487. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 200 - Leave Link 701 at Wed May 18 21:41:09 2022, MaxMem= 6039797760 cpu: 134.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:41:09 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 21:44:24 2022, MaxMem= 6039797760 cpu: 5467.7 elap: 195.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45096227D+02 1.58992878D+02 8.88269351D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.001373302 -0.003329012 0.000095963 - 2 8 0.000943339 -0.003102618 0.003639662 - 3 8 -0.001572911 0.000011554 -0.001685419 - 4 6 0.004731257 0.004241199 -0.010550329 - 5 6 -0.000489773 0.000258845 0.000594553 - 6 6 -0.000299003 0.005957244 0.009215209 - 7 6 0.000618454 -0.000076689 0.001095396 - 8 1 -0.001942561 -0.003792565 0.007144614 - 9 1 -0.000137948 -0.000371963 0.000269198 - 10 1 -0.000141800 -0.000010898 -0.000542438 - 11 1 -0.000674728 0.000859776 0.000548572 - 12 1 0.141523962 -0.178940760 0.102518056 - 13 1 0.001877090 0.001417996 -0.001786852 - 14 1 -0.000116370 -0.000187977 -0.000186531 - 15 1 0.000027020 0.000669785 0.000376144 - 16 1 -0.000045246 0.000163102 -0.000103638 - 17 1 0.000074253 -0.000156642 0.000170014 - 18 8 -0.000521326 0.000818960 0.001437381 - 19 8 -0.001489020 0.000936231 -0.000859133 - 20 6 -0.000126235 -0.000352635 0.000524382 - 21 6 0.001241559 0.000082688 0.000533837 - 22 6 0.000020384 0.000096449 -0.000025360 - 23 6 -0.000206821 -0.000388952 0.000311931 - 24 1 0.000281624 0.000079766 -0.000385868 - 25 1 0.000209781 0.000118984 -0.000166217 - 26 1 0.000250625 -0.000297639 -0.000262844 - 27 1 0.000086018 -0.000031664 -0.000231075 - 28 1 0.000135264 -0.000145110 -0.000022013 - 29 1 0.000285625 0.000105056 0.000170473 - 30 1 0.000134505 0.000278345 -0.000485081 - 31 1 0.000226625 -0.000377746 0.000131077 - 32 1 0.000020302 0.000195473 0.000427116 - 33 1 0.000042680 -0.000113048 -0.000303648 - 34 8 0.002986130 0.000452143 -0.003565801 - 35 8 0.001017086 -0.003919118 0.003239175 - 36 6 -0.002186150 0.002749642 -0.000058052 - 37 6 -0.003330085 -0.000807768 0.000576147 - 38 6 -0.000470492 -0.001491304 -0.001021693 - 39 6 0.000463004 0.000147984 0.000647166 - 40 1 -0.000036173 0.000360226 -0.000462695 - 41 1 0.000019873 -0.000109392 0.000397201 - 42 1 0.000434414 -0.000582728 0.000351160 - 43 1 0.352060250 0.535281830 -0.440921453 - 44 1 0.000275322 0.000057679 -0.000002847 - 45 1 0.000017487 0.000296110 0.000203664 - 46 1 0.000356488 -0.000348253 0.000013031 - 47 1 -0.000383287 0.000959089 -0.000589542 - 48 1 -0.496857811 -0.358160240 0.330095023 - 49 1 -0.000705981 0.000498567 -0.000507614 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.535281830 RMS 0.088526959 - Leave Link 716 at Wed May 18 21:44:24 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 1.070477777 RMS 0.121106160 - Search for a local minimum. - Step number 18 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12111D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 5 4 - 10 9 12 11 13 - 14 17 18 16 - DE= 7.60D-03 DEPred=-7.25D-04 R=-1.05D+01 - Trust test=-1.05D+01 RLast= 5.53D-01 DXMaxT set to 5.00D-02 - ITU= -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -63.18955 0.00000 0.00000 0.00000 0.00032 - Eigenvalues --- 0.00070 0.00217 0.00239 0.00335 0.00382 - Eigenvalues --- 0.00442 0.00627 0.00667 0.00714 0.00881 - Eigenvalues --- 0.00960 0.01169 0.01559 0.01865 0.02062 - Eigenvalues --- 0.02216 0.02439 0.02916 0.03028 0.03372 - Eigenvalues --- 0.03541 0.03747 0.04052 0.04234 0.04532 - Eigenvalues --- 0.04631 0.04712 0.04968 0.05047 0.05199 - Eigenvalues --- 0.05255 0.05479 0.05541 0.05657 0.06054 - Eigenvalues --- 0.06179 0.06220 0.06268 0.06308 0.06319 - Eigenvalues --- 0.06374 0.06403 0.06460 0.06558 0.06646 - Eigenvalues --- 0.06658 0.06853 0.07265 0.07557 0.07871 - Eigenvalues --- 0.08081 0.08218 0.08345 0.08442 0.08725 - Eigenvalues --- 0.08887 0.08986 0.09964 0.10705 0.11075 - Eigenvalues --- 0.11556 0.11848 0.12184 0.12271 0.13005 - Eigenvalues --- 0.13116 0.13407 0.13563 0.13580 0.13672 - Eigenvalues --- 0.15465 0.16781 0.17629 0.17826 0.18282 - Eigenvalues --- 0.18347 0.18709 0.18896 0.19017 0.19111 - Eigenvalues --- 0.19251 0.19495 0.19813 0.20020 0.20860 - Eigenvalues --- 0.21785 0.23012 0.24229 0.25516 0.27719 - Eigenvalues --- 0.27836 0.28163 0.29149 0.30381 0.30819 - Eigenvalues --- 0.31098 0.32020 0.32474 0.33096 0.33764 - Eigenvalues --- 0.33989 0.34012 0.34036 0.34115 0.34154 - Eigenvalues --- 0.34266 0.34330 0.34350 0.34393 0.34458 - Eigenvalues --- 0.34526 0.34558 0.34617 0.34680 0.34786 - Eigenvalues --- 0.35083 0.35284 0.35344 0.35433 0.35579 - Eigenvalues --- 0.35670 0.35706 0.35834 0.36028 0.36182 - Eigenvalues --- 0.36293 0.36862 0.37617 0.37673 0.38050 - Eigenvalues --- 0.39188 1.15223 4.52470 6.80371 19.37009 - Eigenvalues --- 77.58879 - Eigenvalue 1 is -6.32D+01 should be greater than 0.000000 Eigenvector: - A98 R40 A89 D132 A76 - 1 -0.50863 -0.33186 0.23931 0.23819 0.22068 - A100 A78 A85 D129 R45 - 1 0.18390 -0.17851 -0.15766 0.15706 0.13916 - RFO step: Lambda=-6.32601824D+01 EMin=-6.31895467D+01 - Skip linear search -- no minimum in search direction. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.446 - Iteration 1 RMS(Cart)= 0.00948803 RMS(Int)= 0.00006427 - Iteration 2 RMS(Cart)= 0.00006972 RMS(Int)= 0.00000803 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000803 - ITry= 1 IFail=0 DXMaxC= 7.75D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.92047 -0.26575 0.00000 -0.00623 -0.00623 3.91424 - R2 3.90897 0.01751 0.00000 0.00044 0.00044 3.90941 - R3 3.97170 0.01751 0.00000 0.00046 0.00046 3.97216 - R4 3.95331 -0.01881 0.00000 -0.00050 -0.00050 3.95282 - R5 3.92655 0.07683 0.00000 0.00211 0.00210 3.92866 - R6 3.98205 -0.26901 0.00000 -0.00676 -0.00675 3.97530 - R7 2.69952 -0.00834 0.00000 -0.00015 -0.00015 2.69938 - R8 2.70792 -0.17623 0.00000 -0.00443 -0.00443 2.70350 - R9 2.70081 0.02433 0.00000 0.00057 0.00057 2.70137 - R10 2.70210 -0.00487 0.00000 -0.00012 -0.00012 2.70197 - R11 2.85287 -0.00080 0.00000 -0.00015 -0.00015 2.85271 - R12 2.10544 -0.00063 0.00000 -0.00008 -0.00008 2.10537 - R13 2.06417 -0.00327 0.00000 -0.00009 -0.00009 2.06408 - R14 2.06361 0.00378 0.00000 0.00010 0.00010 2.06371 - R15 2.06546 -0.00861 0.00000 -0.00023 -0.00023 2.06523 - R16 2.04508 -0.11783 0.00000 -0.00354 -0.00354 2.04154 - R17 2.05367 0.00073 0.00000 0.00002 0.00002 2.05369 - R18 2.06233 -0.00160 0.00000 -0.00004 -0.00004 2.06229 - R19 2.05674 0.00021 0.00000 0.00001 0.00001 2.05675 - R20 2.06090 0.00555 0.00000 0.00015 0.00015 2.06105 - R21 2.06403 -0.00756 0.00000 -0.00021 -0.00021 2.06382 - R22 2.70654 0.01413 0.00000 0.00037 0.00037 2.70692 - R23 2.70376 -0.00868 0.00000 -0.00022 -0.00022 2.70354 - R24 2.69948 -0.01994 0.00000 -0.00053 -0.00053 2.69895 - R25 2.70616 0.01158 0.00000 0.00031 0.00031 2.70647 - R26 2.84653 0.00283 0.00000 0.00009 0.00009 2.84663 - R27 2.06861 -0.00602 0.00000 -0.00016 -0.00016 2.06844 - R28 2.06318 0.00160 0.00000 0.00004 0.00004 2.06322 - R29 2.06438 -0.00285 0.00000 -0.00008 -0.00008 2.06430 - R30 2.06990 0.00827 0.00000 0.00023 0.00023 2.07013 - R31 2.06132 0.00138 0.00000 0.00004 0.00004 2.06135 - R32 2.06476 0.00062 0.00000 0.00001 0.00001 2.06477 - R33 2.05368 -0.00388 0.00000 -0.00011 -0.00011 2.05357 - R34 2.06443 0.00824 0.00000 0.00022 0.00022 2.06466 - R35 2.05464 0.00092 0.00000 0.00003 0.00003 2.05467 - R36 2.06121 -0.00674 0.00000 -0.00018 -0.00018 2.06103 - R37 2.71422 0.23670 0.00000 0.00654 0.00653 2.72075 - R38 2.70435 0.02000 0.00000 0.00055 0.00055 2.70490 - R39 2.69371 -0.27539 0.00000 -0.00721 -0.00719 2.68652 - R40 2.69643 -0.69321 0.00000 -0.01847 -0.01847 2.67796 - R41 2.86161 0.25501 0.00000 0.00682 0.00682 2.86843 - R42 2.06734 0.00307 0.00000 0.00009 0.00009 2.06742 - R43 2.06387 0.00101 0.00000 0.00003 0.00003 2.06390 - R44 2.06443 -0.00049 0.00000 -0.00001 -0.00001 2.06442 - R45 2.07489 0.29837 0.00000 0.00778 0.00778 2.08267 - R46 2.06206 -0.00449 0.00000 -0.00012 -0.00012 2.06194 - R47 2.06486 0.00043 0.00000 0.00002 0.00002 2.06488 - R48 2.05462 0.00834 0.00000 0.00023 0.00023 2.05486 - R49 2.06148 0.00516 0.00000 0.00014 0.00014 2.06162 - R50 2.06692 -0.12020 0.00000 -0.00358 -0.00358 2.06334 - R51 2.05405 -0.00918 0.00000 -0.00025 -0.00025 2.05380 - A1 1.38045 0.01007 0.00000 0.00029 0.00029 1.38074 - A2 1.62622 0.02490 0.00000 0.00020 0.00021 1.62643 - A3 1.60689 -0.10499 0.00000 -0.00253 -0.00254 1.60435 - A4 1.65593 -0.12678 0.00000 -0.00246 -0.00246 1.65347 - A5 1.66439 0.00271 0.00000 -0.00000 -0.00000 1.66439 - A6 1.69361 -0.00225 0.00000 -0.00013 -0.00013 1.69348 - A7 1.59405 -0.05913 0.00000 -0.00150 -0.00151 1.59254 - A8 1.35479 -0.00739 0.00000 -0.00020 -0.00020 1.35459 - A9 1.66133 0.11274 0.00000 0.00289 0.00289 1.66422 - A10 1.65968 0.10303 0.00000 0.00229 0.00230 1.66198 - A11 1.65272 0.17526 0.00000 0.00474 0.00473 1.65745 - A12 1.36261 -0.11746 0.00000 -0.00315 -0.00315 1.35947 - A13 1.97969 0.05451 0.00000 0.00123 0.00123 1.98092 - A14 2.18737 -0.25007 0.00000 -0.00565 -0.00565 2.18173 - A15 1.97673 0.15523 0.00000 0.00351 0.00351 1.98024 - A16 1.95785 -0.02023 0.00000 -0.00052 -0.00052 1.95732 - A17 2.22381 0.01899 0.00000 0.00061 0.00061 2.22442 - A18 1.99180 0.01109 0.00000 0.00016 0.00016 1.99196 - A19 1.89265 -0.00734 0.00000 -0.00014 -0.00014 1.89251 - A20 1.89227 -0.00073 0.00000 -0.00009 -0.00009 1.89218 - A21 1.92580 0.00114 0.00000 0.00006 0.00006 1.92586 - A22 1.93865 -0.02722 0.00000 -0.00059 -0.00059 1.93806 - A23 1.92046 0.03622 0.00000 0.00081 0.00081 1.92127 - A24 1.89399 -0.00265 0.00000 -0.00006 -0.00006 1.89393 - A25 1.88507 -0.05298 0.00000 -0.00111 -0.00111 1.88396 - A26 1.92128 0.01036 0.00000 0.00022 0.00022 1.92150 - A27 1.89741 0.02448 0.00000 0.00053 0.00053 1.89794 - A28 1.91579 -0.00001 0.00000 0.00004 0.00004 1.91582 - A29 1.94709 0.02305 0.00000 0.00041 0.00041 1.94750 - A30 1.89719 -0.00453 0.00000 -0.00008 -0.00008 1.89711 - A31 1.87131 -0.22954 0.00000 -0.00542 -0.00542 1.86589 - A32 1.88985 0.00847 0.00000 0.00019 0.00019 1.89004 - A33 1.90777 0.06745 0.00000 0.00158 0.00158 1.90935 - A34 1.97535 0.01149 0.00000 0.00030 0.00030 1.97565 - A35 1.90046 0.13020 0.00000 0.00305 0.00305 1.90352 - A36 1.91773 0.00836 0.00000 0.00020 0.00020 1.91793 - A37 1.86887 -0.00148 0.00000 -0.00003 -0.00003 1.86884 - A38 1.91291 -0.01054 0.00000 -0.00029 -0.00029 1.91262 - A39 1.92306 0.00792 0.00000 0.00020 0.00020 1.92327 - A40 1.92080 -0.00208 0.00000 -0.00006 -0.00006 1.92075 - A41 1.92185 0.00375 0.00000 0.00010 0.00010 1.92196 - A42 1.91587 0.00226 0.00000 0.00006 0.00006 1.91594 - A43 1.98424 -0.00181 0.00000 -0.00004 -0.00004 1.98420 - A44 2.23547 0.01555 0.00000 0.00039 0.00039 2.23586 - A45 1.96957 -0.00764 0.00000 -0.00018 -0.00018 1.96938 - A46 1.97447 0.01522 0.00000 0.00040 0.00040 1.97488 - A47 2.22237 -0.03285 0.00000 -0.00087 -0.00087 2.22150 - A48 1.97826 0.00905 0.00000 0.00024 0.00024 1.97850 - A49 1.88358 -0.01617 0.00000 -0.00045 -0.00045 1.88313 - A50 1.90344 0.01267 0.00000 0.00035 0.00035 1.90379 - A51 1.91975 0.00339 0.00000 0.00009 0.00009 1.91984 - A52 1.93958 0.01376 0.00000 0.00038 0.00038 1.93996 - A53 1.91638 -0.01403 0.00000 -0.00038 -0.00038 1.91600 - A54 1.90109 0.00051 0.00000 0.00001 0.00001 1.90110 - A55 1.87535 0.00221 0.00000 0.00007 0.00007 1.87542 - A56 1.91881 -0.00191 0.00000 -0.00005 -0.00005 1.91876 - A57 1.90494 -0.00353 0.00000 -0.00010 -0.00010 1.90485 - A58 1.91853 0.01119 0.00000 0.00030 0.00030 1.91883 - A59 1.94677 -0.00543 0.00000 -0.00015 -0.00015 1.94663 - A60 1.89934 -0.00259 0.00000 -0.00007 -0.00007 1.89927 - A61 1.91363 -0.00393 0.00000 -0.00010 -0.00010 1.91352 - A62 1.92167 -0.00802 0.00000 -0.00021 -0.00021 1.92147 - A63 1.87318 0.00537 0.00000 0.00014 0.00014 1.87332 - A64 1.91406 0.00087 0.00000 0.00002 0.00002 1.91408 - A65 1.91848 0.00250 0.00000 0.00006 0.00006 1.91855 - A66 1.92246 0.00324 0.00000 0.00009 0.00009 1.92255 - A67 1.92486 -0.00789 0.00000 -0.00021 -0.00021 1.92465 - A68 1.87488 0.00177 0.00000 0.00005 0.00005 1.87492 - A69 1.91158 0.01457 0.00000 0.00039 0.00039 1.91197 - 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D106 0.85127 0.00675 0.00000 0.00019 0.00019 0.85146 - D107 2.93896 0.01211 0.00000 0.00033 0.00033 2.93929 - D108 -1.23585 0.01284 0.00000 0.00035 0.00035 -1.23550 - D109 -1.23496 -0.00675 0.00000 -0.00018 -0.00018 -1.23514 - D110 0.85273 -0.00139 0.00000 -0.00004 -0.00004 0.85269 - D111 2.96111 -0.00065 0.00000 -0.00002 -0.00002 2.96109 - D112 2.94377 -0.00701 0.00000 -0.00019 -0.00019 2.94358 - D113 -1.25173 -0.00164 0.00000 -0.00005 -0.00005 -1.25177 - D114 0.85665 -0.00091 0.00000 -0.00003 -0.00003 0.85662 - D115 -0.70980 -0.00882 0.00000 -0.00013 -0.00010 -0.70990 - D116 1.40816 -0.01064 0.00000 -0.00028 -0.00027 1.40789 - D117 -2.79499 -0.03193 0.00000 -0.00092 -0.00091 -2.79590 - D118 2.87817 -0.00820 0.00000 -0.00004 -0.00002 2.87815 - D119 -1.28705 -0.01002 0.00000 -0.00019 -0.00019 -1.28724 - D120 0.79298 -0.03131 0.00000 -0.00084 -0.00083 0.79215 - D121 2.55541 -0.00892 0.00000 -0.00016 -0.00016 2.55526 - D122 -1.61932 0.00253 0.00000 0.00015 0.00015 -1.61917 - D123 0.47257 -0.00678 0.00000 -0.00010 -0.00010 0.47246 - D124 -1.10688 0.00180 0.00000 -0.00003 -0.00003 -1.10690 - D125 1.00157 0.01325 0.00000 0.00028 0.00028 1.00185 - D126 3.09346 0.00394 0.00000 0.00002 0.00002 3.09348 - D127 -0.56562 0.01762 0.00000 0.00060 0.00057 -0.56505 - D128 -2.65893 0.01101 0.00000 0.00047 0.00046 -2.65847 - D129 1.56705 0.31635 0.00000 0.00872 0.00872 1.57576 - D130 3.00369 0.19627 0.00000 0.00514 0.00514 3.00883 - D131 0.91038 0.18966 0.00000 0.00502 0.00503 0.91541 - D132 -1.14683 0.49500 0.00000 0.01326 0.01329 -1.13354 - D133 2.57411 0.16621 0.00000 0.00427 0.00425 2.57836 - D134 -1.60197 0.09955 0.00000 0.00244 0.00241 -1.59957 - D135 0.49271 -0.07908 0.00000 -0.00223 -0.00225 0.49046 - D136 -1.06731 0.12897 0.00000 0.00353 0.00356 -1.06375 - D137 1.03979 0.06231 0.00000 0.00170 0.00172 1.04151 - D138 3.13448 -0.11632 0.00000 -0.00297 -0.00294 3.13153 - D139 0.81711 -0.12470 0.00000 -0.00349 -0.00349 0.81363 - D140 2.91835 -0.09518 0.00000 -0.00271 -0.00272 2.91563 - D141 -1.25967 0.01561 0.00000 0.00015 0.00018 -1.25949 - D142 -1.27278 -0.07739 0.00000 -0.00209 -0.00209 -1.27487 - D143 0.82845 -0.04787 0.00000 -0.00132 -0.00132 0.82713 - D144 2.93362 0.06292 0.00000 0.00155 0.00157 2.93520 - D145 2.90629 -0.07382 0.00000 -0.00192 -0.00193 2.90436 - D146 -1.27566 -0.04430 0.00000 -0.00115 -0.00116 -1.27682 - D147 0.82951 0.06649 0.00000 0.00171 0.00173 0.83124 - Item Value Threshold Converged? - Maximum Force 1.070478 0.000015 NO - RMS Force 0.121106 0.000010 NO - Maximum Displacement 0.077498 0.000060 NO - RMS Displacement 0.009489 0.000040 NO - Predicted change in Energy=-2.086962D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 21:44:25 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.380031 42.095920 23.471937 - 2 8 0 37.086287 43.686391 23.176943 - 3 8 0 39.551294 43.676414 24.112250 - 4 6 0 37.705415 44.962786 23.344169 - 5 6 0 38.773685 44.839975 24.403687 - 6 6 0 35.998926 43.698234 22.247315 - 7 6 0 40.790369 43.608442 24.822508 - 8 1 0 38.144046 45.271792 22.367766 - 9 1 0 36.964743 45.707873 23.642991 - 10 1 0 39.408888 45.728235 24.392459 - 11 1 0 38.340161 44.731894 25.401058 - 12 1 0 36.360522 44.173217 21.346887 - 13 1 0 35.673778 42.673301 22.089673 - 14 1 0 35.178125 44.289263 22.657127 - 15 1 0 41.269430 42.672695 24.540614 - 16 1 0 41.421133 44.451761 24.538803 - 17 1 0 40.609265 43.628290 25.899332 - 18 8 0 39.676824 40.595504 24.168633 - 19 8 0 37.554603 41.618318 25.333641 - 20 6 0 39.194146 39.912023 25.331283 - 21 6 0 38.458870 40.912383 26.184394 - 22 6 0 40.612652 39.818007 23.415980 - 23 6 0 36.552052 42.347423 26.050925 - 24 1 0 38.532850 39.097683 25.018828 - 25 1 0 40.031562 39.492642 25.892443 - 26 1 0 37.903914 40.395175 26.970406 - 27 1 0 39.146775 41.627067 26.649219 - 28 1 0 41.507044 39.640454 24.014667 - 29 1 0 40.164537 38.862792 23.132081 - 30 1 0 40.868797 40.389982 22.528198 - 31 1 0 37.017835 43.090207 26.702865 - 32 1 0 35.921531 42.842576 25.316451 - 33 1 0 35.957972 41.657084 26.650941 - 34 8 0 37.153580 40.807800 22.395546 - 35 8 0 39.219016 42.194820 21.545379 - 36 6 0 37.751152 40.370486 21.160813 - 37 6 0 38.457306 41.556288 20.528941 - 38 6 0 36.179837 39.904275 22.928736 - 39 6 0 40.051314 43.212278 21.015968 - 40 1 0 38.449040 39.555785 21.375577 - 41 1 0 36.977626 40.003557 20.482687 - 42 1 0 39.106892 41.212737 19.720581 - 43 1 0 37.768494 42.308295 20.111024 - 44 1 0 35.340122 39.822218 22.236842 - 45 1 0 36.623364 38.918283 23.087088 - 46 1 0 35.841002 40.316395 23.876232 - 47 1 0 40.755166 42.779725 20.303446 - 48 1 0 39.408986 43.946879 20.526113 - 49 1 0 40.593639 43.662278 21.843352 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.071326 0.000000 - 3 O 2.068772 2.636504 0.000000 - 4 C 2.947940 1.428449 2.377387 0.000000 - 5 C 2.924545 2.383898 1.429506 1.509590 0.000000 - 6 C 3.120380 1.430630 4.012203 2.390457 3.694970 - 7 C 3.149840 4.053909 1.429823 3.679222 2.399812 - 8 H 3.370615 2.070535 2.751146 1.114112 2.174371 - 9 H 3.883105 2.078067 3.322239 1.092265 2.145734 - 10 H 3.885823 3.322812 2.075757 2.141645 1.092068 - 11 H 3.266719 2.758978 2.059590 2.164949 1.092874 - 12 H 3.592968 2.028014 4.251479 2.534027 3.951197 - 13 H 3.093190 2.050291 4.486890 3.308028 4.433798 - 14 H 3.965712 2.067547 4.649471 2.704229 4.035073 - 15 H 3.134225 4.515070 2.035420 4.402067 3.308261 - 16 H 3.992053 4.607748 2.068673 3.936351 2.679169 - 17 H 3.634541 4.452656 2.077325 4.091708 2.659790 - 18 O 2.101977 4.153061 3.083981 4.862031 4.345854 - 19 O 2.091740 3.024499 3.116782 3.894381 3.567920 - 20 C 2.981503 4.830125 3.972938 5.628068 5.032091 - 21 C 2.960473 4.315539 3.623126 5.004033 4.323888 - 22 C 3.190081 5.239922 4.061843 5.909817 5.438523 - 23 C 3.171110 3.215278 3.810528 3.936609 3.723152 - 24 H 3.377225 5.151828 4.777435 6.155369 5.780166 - 25 H 3.919625 5.799665 4.572055 6.467390 5.691452 - 26 H 3.918993 5.088318 4.652896 5.835415 5.205842 - 27 H 3.301945 4.532452 3.286285 4.912015 3.937561 - 28 H 4.012740 6.050990 4.485917 6.574889 5.887072 - 29 H 3.708514 5.722302 4.950530 6.580440 6.267230 - 30 H 3.161460 5.059108 3.878875 5.619906 5.263972 - 31 H 3.644596 3.576625 3.670605 3.906425 3.380964 - 32 H 3.162902 2.578018 3.914150 3.401092 3.599657 - 33 H 4.020573 4.178498 4.840930 4.991589 4.807201 - 34 O 2.078955 2.983521 4.114006 4.297478 4.787046 - 35 O 2.103640 3.071696 2.982340 3.631566 3.919833 - 36 C 2.951933 3.937265 4.783372 5.085112 5.615884 - 37 C 2.993059 3.664553 4.304863 4.482754 5.088847 - 38 C 3.152655 3.897136 5.195812 5.299859 5.767553 - 39 C 3.173519 3.699456 3.170552 3.740059 3.969682 - 40 H 3.294203 4.707858 5.067931 5.802068 6.098977 - 41 H 3.909007 4.564438 5.769520 5.771630 6.480048 - 42 H 3.921863 4.706193 5.055092 5.399759 5.932906 - 43 H 3.422692 3.429930 4.589110 4.183722 5.083973 - 44 H 3.992021 4.343354 6.008822 5.765954 6.454647 - 45 H 3.651214 4.791370 5.680100 6.145969 6.436129 - 46 H 3.126793 3.660139 5.011157 5.034687 5.416791 - 47 H 4.018481 4.747599 4.093940 4.828327 4.998288 - 48 H 3.628040 3.534075 3.599136 3.446108 4.029493 - 49 H 3.163199 3.752408 2.496914 3.505084 3.354776 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.440368 0.000000 - 8 H 2.663106 3.974357 0.000000 - 9 H 2.630468 4.520429 1.790843 0.000000 - 10 H 4.511140 2.566506 2.430545 2.556552 0.000000 - 11 H 4.061518 2.756880 3.087202 2.436208 1.775428 - 12 H 1.080338 5.658839 2.330240 2.827074 4.581062 - 13 H 1.086766 5.875574 3.596069 3.645273 5.346634 - 14 H 1.091318 6.053898 3.137799 2.485235 4.793890 - 15 H 5.838592 1.088386 4.609186 5.343066 3.580487 - 16 H 5.934564 1.090660 4.015614 4.715899 2.387453 - 17 H 5.881950 1.092128 4.609811 4.764270 2.849795 - 18 O 5.181248 3.278007 5.240248 5.811024 5.144591 - 19 O 4.033806 3.833018 4.742545 4.464380 4.606041 - 20 C 5.835725 4.058361 6.213878 6.435250 5.895407 - 21 C 5.414138 3.815672 5.802605 5.629198 5.225514 - 22 C 6.140717 4.046887 6.077544 6.931759 6.110102 - 23 C 4.074075 4.589390 4.965082 4.154646 4.726722 - 24 H 5.938613 5.047958 6.730448 6.931558 6.717440 - 25 H 6.872854 4.319764 7.027421 7.286598 6.443624 - 26 H 6.070154 4.823916 6.709944 6.338651 6.111651 - 27 H 5.794432 3.156600 5.711421 5.518301 4.688416 - 28 H 7.066009 4.112318 6.762693 7.588426 6.450276 - 29 H 6.443339 5.076455 6.763272 7.573298 7.020959 - 30 H 5.893987 3.953289 5.593039 6.690618 5.839842 - 31 H 4.610835 4.246919 4.982043 4.027136 4.244326 - 32 H 3.187120 4.953394 4.419888 3.478317 4.619789 - 33 H 4.853853 5.522954 6.015864 5.144924 5.795155 - 34 O 3.116057 5.192299 4.572638 5.059891 5.769294 - 35 O 3.622423 3.899621 3.361493 4.671537 4.541689 - 36 C 3.914677 5.755798 5.062994 5.938632 6.472797 - 37 C 3.685700 5.299928 4.157449 5.400066 5.765191 - 38 C 3.858911 6.210010 5.743087 5.899830 6.818194 - 39 C 4.263123 3.897806 3.115546 4.759849 4.259512 - 40 H 4.891102 5.812674 5.809492 6.722536 6.937004 - 41 H 4.209799 6.809276 5.715624 6.521266 7.346379 - 42 H 4.713973 5.882444 4.940708 6.338797 6.504412 - 43 H 3.102748 5.746320 3.743827 4.967689 5.719928 - 44 H 3.931620 7.122243 6.130007 6.265587 7.488830 - 45 H 4.893166 6.509470 6.572441 6.820858 7.472522 - 46 H 3.757013 6.019073 5.668813 5.512280 6.502639 - 47 H 5.219589 4.594555 4.158096 5.839000 5.217874 - 48 H 3.827907 4.525678 2.597528 4.334784 4.256978 - 49 H 4.612578 2.986129 2.977592 4.537846 3.488519 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.546141 0.000000 - 13 H 4.723629 1.809170 0.000000 - 14 H 4.209935 1.768688 1.782978 0.000000 - 15 H 3.682564 6.045563 6.108881 6.577599 0.000000 - 16 H 3.211596 5.989633 6.495633 6.522443 1.785523 - 17 H 2.571974 6.250881 6.307498 6.359722 1.787482 - 18 O 4.518325 5.635613 4.966255 6.013884 2.643764 - 19 O 3.211853 4.883395 3.895359 4.466018 3.942149 - 20 C 4.895438 6.485570 5.525005 6.514581 3.543060 - 21 C 3.900817 6.199805 5.255884 5.882876 3.701345 - 22 C 5.766371 6.428811 5.856985 7.078282 3.137738 - 23 C 3.050468 5.049572 4.070514 4.144428 4.963919 - 24 H 5.650448 6.630475 5.435006 6.616972 4.527501 - 25 H 5.527392 7.486414 6.600601 7.551867 3.670490 - 26 H 4.632525 6.948354 5.829659 6.418584 4.734731 - 27 H 3.442162 6.508518 5.826300 6.226899 3.169419 - 28 H 6.154185 7.358647 6.850603 7.969289 3.086676 - 29 H 6.551561 6.771858 5.981095 7.384881 4.209527 - 30 H 5.787878 6.002742 5.691579 6.899621 3.069382 - 31 H 2.477576 5.503769 4.823053 4.603289 4.788079 - 32 H 3.070253 4.209603 3.240699 3.117300 5.406552 - 33 H 4.085521 5.884382 4.681733 4.846347 5.804871 - 34 O 5.083266 3.613123 2.400722 4.011413 5.001937 - 35 O 4.698446 3.482017 3.618551 4.685240 3.661147 - 36 C 6.111341 4.053300 3.237472 4.921000 5.394581 - 37 C 5.816848 3.451646 3.381070 4.769839 5.024732 - 38 C 5.838260 4.556178 2.937282 4.506142 6.013839 - 39 C 4.946341 3.828166 4.539400 5.253691 3.768035 - 40 H 6.558083 5.067880 4.234492 5.894665 5.261861 - 41 H 6.957301 4.302758 3.377863 5.131634 6.481562 - 42 H 6.726081 4.353374 4.419515 5.789951 5.480946 - 43 H 5.846802 2.643421 2.904499 4.137256 5.657792 - 44 H 6.566385 4.556800 2.874310 4.489696 6.970601 - 45 H 6.488445 5.541815 3.999589 5.578621 6.147705 - 46 H 5.297878 4.641397 2.962223 4.208242 5.954946 - 47 H 5.968992 4.726890 5.387247 6.238743 4.269604 - 48 H 5.052101 3.165128 4.244821 4.749593 4.604456 - 49 H 4.345057 4.292647 5.024319 5.512090 2.951472 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785573 0.000000 - 18 O 4.248571 3.614216 0.000000 - 19 O 4.859035 3.700129 2.628158 0.000000 - 20 C 5.118273 4.016949 1.432439 2.366337 0.000000 - 21 C 4.900017 3.475861 2.376367 1.428225 1.506369 - 22 C 4.835912 4.548110 1.430650 4.033634 2.385243 - 23 C 5.515677 4.257296 4.046782 1.432200 3.664658 - 24 H 6.102356 5.060947 2.067601 2.722072 1.094573 - 25 H 5.325045 4.175808 2.076936 3.311509 1.091809 - 26 H 5.894014 4.349615 3.321637 2.072944 2.141228 - 27 H 4.195885 2.589614 2.738317 2.065389 2.163463 - 28 H 4.840535 4.501200 2.070153 4.612313 2.675206 - 29 H 5.898684 5.528601 2.077160 4.387658 2.622791 - 30 H 4.565705 4.681724 2.038153 4.512561 3.300029 - 31 H 5.091760 3.719350 4.440281 2.080709 4.088816 - 32 H 5.782719 4.788731 4.524273 2.041085 4.392991 - 33 H 6.489797 5.107357 4.595505 2.070268 3.906348 - 34 O 6.006997 5.672163 3.091225 3.074111 3.685767 - 35 O 4.347837 4.790045 3.106261 4.177745 4.420956 - 36 C 6.444873 6.421499 3.578523 4.359841 4.436805 - 37 C 5.766024 6.145341 3.956980 4.889158 5.129233 - 38 C 7.123421 6.504810 3.774131 3.257529 3.854653 - 39 C 3.977825 4.932708 4.114249 5.236083 5.499851 - 40 H 6.542929 6.458810 3.223295 4.551959 4.041002 - 41 H 7.482202 7.461067 4.606763 5.145105 5.332000 - 42 H 6.249980 6.802131 4.526694 5.837854 5.760161 - 43 H 6.127108 6.581556 4.799955 5.272338 5.918253 - 44 H 7.981879 7.460823 4.810070 4.209521 4.943393 - 45 H 7.466287 6.780876 3.647798 3.633785 3.554272 - 46 H 6.976970 6.148000 3.857062 2.599129 3.677535 - 47 H 4.601899 5.661739 4.568732 6.074153 5.994969 - 48 H 4.517225 5.514856 4.956955 5.654490 6.278207 - 49 H 2.928052 4.056152 3.956335 5.059212 5.309299 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.674309 0.000000 - 23 C 2.390211 5.461625 0.000000 - 24 H 2.158044 2.722786 3.943298 0.000000 - 25 H 2.138752 2.564448 4.503541 1.779138 0.000000 - 26 H 1.092380 4.506032 2.546419 2.426459 2.550188 - 27 H 1.095467 3.984385 2.758524 3.071296 2.431323 - 28 H 3.951820 1.090820 6.002164 3.185713 2.392684 - 29 H 4.052991 1.092631 5.806233 2.505471 2.834429 - 30 H 4.410037 1.086703 5.905546 3.651016 3.581107 - 31 H 2.662388 5.868015 1.092569 4.590370 4.762542 - 32 H 3.304098 5.896306 1.087284 4.575128 5.333497 - 33 H 2.650799 5.959296 1.090650 3.980493 4.674855 - 34 O 4.008752 3.739807 4.011741 3.421768 4.716006 - 35 O 4.872672 3.330257 5.237931 4.704033 5.182563 - 36 C 5.102048 3.684996 5.409188 4.137071 5.325336 - 37 C 5.691992 4.000266 5.894760 5.119525 5.958529 - 38 C 4.099950 4.460347 3.981907 3.248961 4.877375 - 39 C 5.876906 4.194786 6.192220 5.937887 6.133195 - 40 H 4.996517 2.985502 5.766341 3.672895 4.786485 - 41 H 5.960664 4.674618 6.056409 4.880154 6.233219 - 42 H 6.503155 4.227122 6.920114 5.733620 6.473455 - 43 H 6.269850 5.021305 6.063307 5.914289 6.817198 - 44 H 5.147642 5.402773 4.732089 4.296267 5.956648 - 45 H 4.115680 4.102693 4.533036 2.722120 4.451485 - 46 H 3.540628 4.819633 3.059404 3.168096 4.722761 - 47 H 6.583730 4.298832 7.133482 6.382080 6.524217 - 48 H 6.490534 5.181479 6.422140 6.668343 7.001809 - 49 H 5.564514 4.153545 5.980547 5.930095 5.839258 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779163 0.000000 - 28 H 4.721074 4.056891 0.000000 - 29 H 4.710769 4.587735 1.784949 0.000000 - 30 H 5.340765 4.634496 1.782903 1.786887 0.000000 - 31 H 2.849545 2.583803 6.267392 6.365788 6.288797 - 32 H 3.557412 3.695393 6.568576 6.213956 6.185873 - 33 H 2.341188 3.188944 6.465983 6.155130 6.535959 - 34 O 4.654310 4.768412 4.789249 3.659426 3.740991 - 35 O 5.865077 5.135829 4.225783 3.809730 2.635366 - 36 C 5.811654 5.800807 4.773275 3.461713 3.404384 - 37 C 6.568630 6.159398 5.012146 4.116539 3.342542 - 38 C 4.421371 5.060902 5.443160 4.123575 4.731035 - 39 C 6.928399 5.921537 4.885619 4.838262 3.304614 - 40 H 5.683647 5.708620 4.040217 2.551170 2.807070 - 41 H 6.565201 6.735511 5.755203 4.298492 4.413010 - 42 H 7.394290 6.941130 5.164492 4.275416 3.415252 - 43 H 7.122464 6.716526 6.027650 5.171005 4.374304 - 44 H 5.413681 6.100586 6.420641 4.999693 5.565384 - 45 H 4.347548 5.137498 5.023173 3.541893 4.527909 - 46 H 3.719640 4.509484 5.707897 4.621652 5.205894 - 47 H 7.633091 6.647133 4.918690 4.867482 3.267003 - 48 H 7.510576 6.553069 5.925973 5.762800 4.334849 - 49 H 6.647952 5.415889 4.660900 4.987987 3.354497 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784755 0.000000 - 33 H 1.783212 1.785380 0.000000 - 34 O 4.876557 3.766954 4.501016 0.000000 - 35 O 5.678607 5.051136 6.081967 2.629189 0.000000 - 36 C 6.216830 5.169920 5.917122 1.439758 2.372912 - 37 C 6.522448 5.568209 6.613298 2.396696 1.421644 - 38 C 5.009636 3.794933 4.120239 1.431371 4.049306 - 39 C 6.446525 5.973771 7.136315 4.010189 1.417115 - 40 H 6.551373 5.720296 6.200834 2.070289 2.754306 - 41 H 6.944036 5.704440 6.466931 2.082498 3.309800 - 42 H 7.526044 6.642038 7.625157 3.336891 2.075319 - 43 H 6.680363 5.549162 6.817080 2.801544 2.043102 - 44 H 5.782718 4.352538 4.820035 2.070070 4.599259 - 45 H 5.534835 4.567571 4.543657 2.080777 4.455331 - 46 H 4.131443 2.909004 3.083851 2.038816 4.513572 - 47 H 7.417318 6.964065 8.035178 4.608340 2.060163 - 48 H 6.678604 6.027368 7.393657 4.293653 2.035854 - 49 H 6.060405 5.879024 6.973028 4.504106 2.032686 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.517907 0.000000 - 38 C 2.410796 3.697977 0.000000 - 39 C 3.658894 2.349544 5.439660 0.000000 - 40 H 1.094033 2.172297 2.771828 4.008309 0.000000 - 41 H 1.092170 2.145359 2.574778 4.475247 1.778430 - 42 H 2.149810 1.092444 4.535635 2.562835 2.432544 - 43 H 2.203965 1.102103 4.030217 2.616749 3.104602 - 44 H 2.696573 3.954841 1.091133 5.931136 3.236996 - 45 H 2.662956 4.106889 1.092690 5.871863 2.582397 - 46 H 3.320407 4.425691 1.087383 5.856106 3.692380 - 47 H 3.945074 2.613007 6.007828 1.090962 4.106272 - 48 H 3.992725 2.573059 5.704617 1.091871 4.574363 - 49 H 4.402441 3.275178 5.897652 1.086822 4.656330 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.564507 0.000000 - 43 H 2.464837 1.773134 0.000000 - 44 H 2.406525 4.738531 4.073901 0.000000 - 45 H 2.843629 4.771352 4.654080 1.785141 0.000000 - 46 H 3.592483 5.360868 4.675434 1.784010 1.785933 - 47 H 4.691380 2.347763 3.029766 6.465878 6.303268 - 48 H 4.632838 2.866301 2.355520 6.041116 6.293256 - 49 H 5.321015 3.566066 3.579899 6.519229 6.309949 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.556051 0.000000 - 48 H 6.093786 1.795558 0.000000 - 49 H 6.157524 1.782218 1.794302 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3707010 0.3648419 0.3201317 - Leave Link 202 at Wed May 18 21:44:25 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2046.6827578060 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2889 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.24D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 207 - GePol: Fraction of low-weight points (<1% of avg) = 7.17% - GePol: Cavity surface area = 365.962 Ang**2 - GePol: Cavity volume = 451.491 Ang**3 - Leave Link 301 at Wed May 18 21:44:25 2022, MaxMem= 6039797760 cpu: 2.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51061 LenP2D= 108515. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.15D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 21:44:26 2022, MaxMem= 6039797760 cpu: 38.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 21:44:26 2022, MaxMem= 6039797760 cpu: 4.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.012734 0.013033 -0.002837 - Rot= 1.000000 -0.000017 0.000004 0.000083 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87051730469 - Leave Link 401 at Wed May 18 21:44:30 2022, MaxMem= 6039797760 cpu: 112.3 elap: 4.1 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25038963. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 620. - Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 696 453. - Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 620. - Iteration 1 A^-1*A deviation from orthogonality is 6.55D-15 for 2797 2777. - E= -1126.63853020246 - DIIS: error= 3.78D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63853020246 IErMin= 1 ErrMin= 3.78D-04 - ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 3.24D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.701 Goal= None Shift= 0.000 - RMSDP=7.66D-05 MaxDP=3.82D-03 OVMax= 3.33D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 7.65D-05 CP: 1.00D+00 - E= -1126.63892951007 Delta-E= -0.000399307611 Rises=F Damp=F - DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63892951007 IErMin= 2 ErrMin= 1.60D-04 - ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 3.24D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 - Coeff-Com: 0.718D-01 0.928D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.717D-01 0.928D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.25D-05 MaxDP=5.63D-04 DE=-3.99D-04 OVMax= 9.62D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.20D-05 CP: 1.00D+00 1.05D+00 - E= -1126.63895588258 Delta-E= -0.000026372505 Rises=F Damp=F - DIIS: error= 8.96D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63895588258 IErMin= 3 ErrMin= 8.96D-05 - ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-06 BMatP= 2.68D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.406D-01 0.337D+00 0.703D+00 - Coeff: -0.406D-01 0.337D+00 0.703D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.57D-06 MaxDP=2.69D-04 DE=-2.64D-05 OVMax= 3.80D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.55D-06 CP: 1.00D+00 1.08D+00 1.01D+00 - E= -1126.63896318673 Delta-E= -0.000007304159 Rises=F Damp=F - DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63896318673 IErMin= 4 ErrMin= 3.26D-05 - ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 9.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.233D-01 0.553D-01 0.284D+00 0.684D+00 - Coeff: -0.233D-01 0.553D-01 0.284D+00 0.684D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=1.07D-04 DE=-7.30D-06 OVMax= 1.43D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.15D-06 CP: 1.00D+00 1.09D+00 1.08D+00 1.11D+00 - E= -1126.63896417968 Delta-E= -0.000000992949 Rises=F Damp=F - DIIS: error= 7.85D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63896417968 IErMin= 5 ErrMin= 7.85D-06 - ErrMax= 7.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 1.24D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D-04-0.305D-01-0.388D-01 0.131D+00 0.938D+00 - Coeff: 0.605D-04-0.305D-01-0.388D-01 0.131D+00 0.938D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=9.66D-07 MaxDP=7.30D-05 DE=-9.93D-07 OVMax= 7.08D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.86D-07 CP: 1.00D+00 1.09D+00 1.13D+00 1.27D+00 1.30D+00 - E= -1126.63896428210 Delta-E= -0.000000102412 Rises=F Damp=F - DIIS: error= 2.23D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63896428210 IErMin= 6 ErrMin= 2.23D-06 - ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-09 BMatP= 7.24D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.143D-02-0.131D-01-0.313D-01-0.525D-02 0.300D+00 0.748D+00 - Coeff: 0.143D-02-0.131D-01-0.313D-01-0.525D-02 0.300D+00 0.748D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.48D-07 MaxDP=1.82D-05 DE=-1.02D-07 OVMax= 1.87D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.09D-07 CP: 1.00D+00 1.09D+00 1.14D+00 1.30D+00 1.41D+00 - CP: 1.16D+00 - E= -1126.63896429163 Delta-E= -0.000000009538 Rises=F Damp=F - DIIS: error= 4.82D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63896429163 IErMin= 7 ErrMin= 4.82D-07 - ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 8.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.323D-03 0.151D-03-0.249D-02-0.128D-01-0.347D-01 0.142D+00 - Coeff-Com: 0.908D+00 - Coeff: 0.323D-03 0.151D-03-0.249D-02-0.128D-01-0.347D-01 0.142D+00 - Coeff: 0.908D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=8.06D-06 DE=-9.54D-09 OVMax= 8.02D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.93D-08 CP: 1.00D+00 1.09D+00 1.14D+00 1.32D+00 1.46D+00 - CP: 1.29D+00 1.18D+00 - E= -1126.63896429241 Delta-E= -0.000000000779 Rises=F Damp=F - DIIS: error= 2.96D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63896429241 IErMin= 8 ErrMin= 2.96D-07 - ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-11 BMatP= 5.24D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-04 0.113D-02 0.131D-02-0.501D-02-0.365D-01-0.394D-02 - Coeff-Com: 0.342D+00 0.701D+00 - Coeff: 0.138D-04 0.113D-02 0.131D-02-0.501D-02-0.365D-01-0.394D-02 - Coeff: 0.342D+00 0.701D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.55D-08 MaxDP=1.82D-06 DE=-7.79D-10 OVMax= 2.54D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.02D-08 CP: 1.00D+00 1.09D+00 1.14D+00 1.32D+00 1.47D+00 - CP: 1.33D+00 1.26D+00 1.05D+00 - E= -1126.63896429253 Delta-E= -0.000000000114 Rises=F Damp=F - DIIS: error= 9.56D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63896429253 IErMin= 9 ErrMin= 9.56D-08 - ErrMax= 9.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 9.62D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.306D-04 0.337D-03 0.596D-03-0.110D-03-0.616D-02-0.200D-01 - Coeff-Com: -0.254D-01 0.243D+00 0.808D+00 - Coeff: -0.306D-04 0.337D-03 0.596D-03-0.110D-03-0.616D-02-0.200D-01 - Coeff: -0.254D-01 0.243D+00 0.808D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=9.62D-09 MaxDP=6.44D-07 DE=-1.14D-10 OVMax= 1.06D-06 - - Error on total polarization charges = 0.03343 - SCF Done: E(RwB97X) = -1126.63896429 A.U. after 9 cycles - NFock= 9 Conv=0.96D-08 -V/T= 2.0042 - KE= 1.121903402054D+03 PE=-6.694995594176D+03 EE= 2.399770470023D+03 - Leave Link 502 at Wed May 18 21:50:50 2022, MaxMem= 6039797760 cpu: 10580.1 elap: 379.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51061 LenP2D= 108515. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 205 - Leave Link 701 at Wed May 18 21:50:55 2022, MaxMem= 6039797760 cpu: 135.0 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:50:55 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 21:54:11 2022, MaxMem= 6039797760 cpu: 5473.8 elap: 195.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45075273D+02 1.59055817D+02 8.87316469D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.001032480 -0.002912443 -0.001049522 - 2 8 0.001806641 -0.003171833 0.006176546 - 3 8 -0.001327428 0.000055594 -0.000901466 - 4 6 0.004672766 0.004186365 -0.011509794 - 5 6 -0.000589541 0.000152916 0.000456722 - 6 6 -0.001433923 0.006458581 0.008433502 - 7 6 0.000293078 0.000002282 0.000848631 - 8 1 -0.004009311 -0.002697110 0.010615419 - 9 1 -0.000250091 -0.000265573 0.000453033 - 10 1 -0.000087333 -0.000040368 -0.000588604 - 11 1 -0.000651116 0.000792034 0.000716722 - 12 1 -0.009847049 0.000908538 -0.006446470 - 13 1 0.001607897 0.001612553 -0.001851426 - 14 1 -0.000236904 -0.000219022 0.000141228 - 15 1 0.000044785 0.000639834 0.000358129 - 16 1 -0.000026487 0.000131523 -0.000092156 - 17 1 0.000078168 -0.000170596 0.000308080 - 18 8 -0.000510659 0.000491235 0.001814438 - 19 8 -0.001732179 0.000853932 -0.000642211 - 20 6 0.000038220 -0.000113121 0.000343764 - 21 6 0.001169400 0.000173205 0.000525033 - 22 6 -0.000064299 0.000100228 -0.000090048 - 23 6 -0.000043244 -0.000348102 0.000217763 - 24 1 0.000162802 0.000066757 -0.000503034 - 25 1 0.000239628 0.000106219 -0.000188723 - 26 1 0.000235602 -0.000350569 -0.000232526 - 27 1 0.000081955 -0.000025640 -0.000262581 - 28 1 0.000148413 -0.000144935 0.000001908 - 29 1 0.000292309 0.000096503 0.000167359 - 30 1 0.000111408 0.000354312 -0.000534093 - 31 1 0.000206657 -0.000461091 0.000104517 - 32 1 0.000107132 0.000148383 0.000439672 - 33 1 0.000034261 -0.000224834 -0.000258088 - 34 8 0.003774716 -0.000205583 -0.004625223 - 35 8 0.001485746 -0.009320414 0.006161283 - 36 6 -0.003141734 0.004071928 -0.000810824 - 37 6 -0.007212843 -0.000722257 0.000587966 - 38 6 0.000222328 -0.001243917 -0.001625995 - 39 6 0.002473140 0.004589511 -0.000538710 - 40 1 -0.000013889 0.000551792 -0.000460861 - 41 1 -0.000264122 -0.000160318 0.000749007 - 42 1 0.000875799 -0.001049881 0.000798797 - 43 1 -0.004409354 -0.006311720 -0.003986314 - 44 1 0.000190037 -0.000020411 -0.000021934 - 45 1 0.000060617 0.000199851 0.000286890 - 46 1 0.000387708 -0.000234378 -0.000097024 - 47 1 -0.000344441 0.000973758 -0.000779758 - 48 1 0.014792146 0.001916127 -0.001881183 - 49 1 -0.000429892 0.000780157 -0.000727841 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014792146 RMS 0.002897811 - Leave Link 716 at Wed May 18 21:54:11 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.020511541 RMS 0.003320427 - Search for a local minimum. - Step number 19 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .33204D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 5 4 - 10 9 12 11 13 - 14 17 18 19 16 - DE= 3.81D-03 DEPred=-2.09D-01 R=-1.82D-02 - Trust test=-1.82D-02 RLast= 5.59D-01 DXMaxT set to 5.00D-02 - ITU= -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.88981. - Iteration 1 RMS(Cart)= 0.06785551 RMS(Int)= 0.00300485 - Iteration 2 RMS(Cart)= 0.00357657 RMS(Int)= 0.00003614 - Iteration 3 RMS(Cart)= 0.00003642 RMS(Int)= 0.00002553 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002553 - ITry= 1 IFail=0 DXMaxC= 4.90D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.91424 0.01124 0.05988 0.00000 0.05987 3.97411 - R2 3.90941 0.00123 0.04458 0.00000 0.04457 3.95398 - R3 3.97216 -0.00019 0.00123 0.00000 0.00124 3.97340 - R4 3.95282 0.00075 0.00669 0.00000 0.00670 3.95952 - R5 3.92866 0.00164 0.01987 0.00000 0.01986 3.94852 - R6 3.97530 0.00755 -0.01463 0.00000 -0.01463 3.96067 - R7 2.69938 0.00078 0.00417 0.00000 0.00419 2.70356 - R8 2.70350 0.00766 0.00024 0.00000 0.00024 2.70374 - R9 2.70137 0.00024 0.00266 0.00000 0.00266 2.70404 - R10 2.70197 0.00081 0.00539 0.00000 0.00539 2.70737 - R11 2.85271 -0.00249 -0.00420 0.00000 -0.00418 2.84854 - R12 2.10537 -0.01159 -0.04180 0.00000 -0.04180 2.06356 - R13 2.06408 0.00012 0.00017 0.00000 0.00017 2.06426 - R14 2.06371 -0.00009 -0.00016 0.00000 -0.00016 2.06355 - R15 2.06523 0.00080 0.00288 0.00000 0.00288 2.06811 - R16 2.04154 0.00248 0.02191 0.00000 0.02191 2.06346 - R17 2.05369 -0.00164 0.00086 0.00000 0.00086 2.05455 - R18 2.06229 0.00006 -0.00084 0.00000 -0.00084 2.06145 - R19 2.05675 -0.00071 -0.00104 0.00000 -0.00104 2.05571 - R20 2.06105 0.00016 0.00044 0.00000 0.00044 2.06149 - R21 2.06382 0.00028 0.00027 0.00000 0.00027 2.06409 - R22 2.70692 -0.00130 -0.00164 0.00000 -0.00165 2.70527 - R23 2.70354 0.00021 0.00340 0.00000 0.00340 2.70694 - R24 2.69895 0.00128 0.00353 0.00000 0.00352 2.70247 - R25 2.70647 -0.00033 -0.00156 0.00000 -0.00156 2.70490 - R26 2.84663 -0.00035 0.00010 0.00000 0.00009 2.84671 - R27 2.06844 -0.00009 0.00034 0.00000 0.00034 2.06878 - R28 2.06322 0.00008 0.00024 0.00000 0.00024 2.06345 - R29 2.06430 -0.00013 0.00009 0.00000 0.00009 2.06439 - R30 2.07013 -0.00002 -0.00033 0.00000 -0.00033 2.06981 - R31 2.06135 0.00022 0.00011 0.00000 0.00011 2.06147 - R32 2.06477 -0.00033 0.00043 0.00000 0.00043 2.06520 - R33 2.05357 0.00063 0.00115 0.00000 0.00115 2.05472 - R34 2.06466 -0.00017 0.00008 0.00000 0.00008 2.06473 - R35 2.05467 -0.00025 0.00020 0.00000 0.00020 2.05486 - R36 2.06103 -0.00003 -0.00005 0.00000 -0.00005 2.06098 - R37 2.72075 -0.00498 -0.01558 0.00000 -0.01557 2.70518 - R38 2.70490 -0.00024 0.00332 0.00000 0.00332 2.70822 - R39 2.68652 0.01220 0.01581 0.00000 0.01582 2.70234 - R40 2.67796 0.01703 0.02806 0.00000 0.02806 2.70602 - R41 2.86843 -0.00606 -0.01864 0.00000 -0.01863 2.84980 - R42 2.06742 -0.00041 0.00055 0.00000 0.00055 2.06797 - R43 2.06390 -0.00026 -0.00028 0.00000 -0.00028 2.06362 - R44 2.06442 0.00029 -0.00002 0.00000 -0.00002 2.06440 - R45 2.08267 -0.00012 -0.01440 0.00000 -0.01440 2.06828 - R46 2.06194 -0.00019 0.00053 0.00000 0.00053 2.06248 - R47 2.06488 -0.00003 0.00014 0.00000 0.00014 2.06502 - R48 2.05486 -0.00030 0.00072 0.00000 0.00072 2.05557 - R49 2.06162 -0.00008 -0.00023 0.00000 -0.00023 2.06139 - R50 2.06334 -0.00658 0.00402 0.00000 0.00402 2.06736 - R51 2.05380 -0.00047 0.00039 0.00000 0.00039 2.05418 - A1 1.38074 -0.00083 -0.02621 0.00000 -0.02620 1.35454 - A2 1.62643 -0.00542 -0.00086 0.00000 -0.00090 1.62553 - A3 1.60435 0.00310 0.04181 0.00000 0.04183 1.64619 - A4 1.65347 0.01203 0.02784 0.00000 0.02776 1.68123 - A5 1.66439 -0.00076 -0.04122 0.00000 -0.04122 1.62317 - A6 1.69348 -0.00122 -0.00746 0.00000 -0.00746 1.68602 - A7 1.59254 0.00186 0.04439 0.00000 0.04440 1.63694 - A8 1.35459 -0.00012 -0.00091 0.00000 -0.00094 1.35365 - A9 1.66422 -0.00055 0.02048 0.00000 0.02047 1.68469 - A10 1.66198 -0.00630 -0.01176 0.00000 -0.01189 1.65008 - A11 1.65745 0.00020 -0.03094 0.00000 -0.03094 1.62651 - A12 1.35947 0.00011 -0.00518 0.00000 -0.00516 1.35431 - A13 1.98092 -0.00152 0.00886 0.00000 0.00887 1.98980 - A14 2.18173 0.01035 0.01995 0.00000 0.01995 2.20167 - A15 1.98024 -0.00687 -0.01827 0.00000 -0.01824 1.96200 - A16 1.95732 0.00043 0.02090 0.00000 0.02089 1.97821 - A17 2.22442 0.00271 -0.00005 0.00000 -0.00004 2.22438 - A18 1.99196 -0.00339 -0.01402 0.00000 -0.01401 1.97795 - A19 1.89251 -0.00011 -0.00583 0.00000 -0.00579 1.88671 - A20 1.89218 -0.00008 0.00505 0.00000 0.00505 1.89723 - A21 1.92586 0.00045 -0.00834 0.00000 -0.00835 1.91752 - A22 1.93806 0.00163 0.00544 0.00000 0.00543 1.94349 - A23 1.92127 -0.00201 -0.00639 0.00000 -0.00639 1.91488 - A24 1.89393 0.00016 0.00993 0.00000 0.00993 1.90386 - A25 1.88396 0.00373 -0.00279 0.00000 -0.00276 1.88121 - A26 1.92150 -0.00052 -0.00375 0.00000 -0.00376 1.91774 - A27 1.89794 -0.00108 0.00736 0.00000 0.00736 1.90530 - A28 1.91582 -0.00022 -0.00188 0.00000 -0.00188 1.91395 - A29 1.94750 -0.00252 -0.00021 0.00000 -0.00022 1.94727 - A30 1.89711 0.00060 0.00121 0.00000 0.00122 1.89833 - A31 1.86589 0.01762 0.05315 0.00000 0.05319 1.91909 - A32 1.89004 -0.00199 -0.01660 0.00000 -0.01662 1.87343 - A33 1.90935 -0.00251 0.00504 0.00000 0.00511 1.91446 - A34 1.97565 -0.00630 -0.05627 0.00000 -0.05631 1.91934 - A35 1.90352 -0.00601 0.01562 0.00000 0.01575 1.91927 - A36 1.91793 -0.00030 -0.00017 0.00000 -0.00017 1.91776 - A37 1.86884 0.00066 0.00759 0.00000 0.00759 1.87643 - A38 1.91262 -0.00046 -0.00181 0.00000 -0.00181 1.91081 - A39 1.92327 0.00008 -0.00233 0.00000 -0.00233 1.92094 - A40 1.92075 -0.00010 -0.00041 0.00000 -0.00041 1.92034 - A41 1.92196 -0.00022 -0.00134 0.00000 -0.00134 1.92062 - A42 1.91594 0.00005 -0.00155 0.00000 -0.00155 1.91439 - A43 1.98420 0.00086 0.00266 0.00000 0.00269 1.98689 - A44 2.23586 -0.00075 -0.00891 0.00000 -0.00893 2.22693 - A45 1.96938 0.00003 0.00335 0.00000 0.00334 1.97273 - A46 1.97488 -0.00084 -0.00088 0.00000 -0.00085 1.97402 - A47 2.22150 0.00198 0.00066 0.00000 0.00065 2.22214 - A48 1.97850 -0.00108 -0.00206 0.00000 -0.00207 1.97642 - A49 1.88313 -0.00043 -0.00151 0.00000 -0.00152 1.88161 - A50 1.90379 -0.00014 -0.00112 0.00000 -0.00111 1.90267 - A51 1.91984 -0.00005 -0.00024 0.00000 -0.00023 1.91961 - A52 1.93996 0.00047 0.00113 0.00000 0.00114 1.94111 - A53 1.91600 0.00010 0.00026 0.00000 0.00026 1.91626 - A54 1.90110 0.00003 0.00142 0.00000 0.00142 1.90252 - A55 1.87542 0.00056 0.00293 0.00000 0.00292 1.87834 - A56 1.91876 0.00007 -0.00041 0.00000 -0.00041 1.91835 - A57 1.90485 -0.00026 -0.00034 0.00000 -0.00034 1.90451 - A58 1.91883 -0.00052 -0.00217 0.00000 -0.00217 1.91666 - A59 1.94663 -0.00008 -0.00077 0.00000 -0.00076 1.94586 - A60 1.89927 0.00023 0.00077 0.00000 0.00077 1.90004 - A61 1.91352 -0.00002 -0.00110 0.00000 -0.00110 1.91242 - A62 1.92147 0.00025 0.00112 0.00000 0.00112 1.92259 - A63 1.87332 -0.00007 0.00218 0.00000 0.00218 1.87550 - A64 1.91408 -0.00020 0.00050 0.00000 0.00050 1.91458 - A65 1.91855 -0.00002 -0.00023 0.00000 -0.00023 1.91831 - A66 1.92255 0.00007 -0.00245 0.00000 -0.00245 1.92010 - A67 1.92465 -0.00038 0.00102 0.00000 0.00102 1.92567 - A68 1.87492 0.00063 -0.00018 0.00000 -0.00018 1.87474 - A69 1.91197 -0.00044 -0.00219 0.00000 -0.00219 1.90978 - A70 1.91846 0.00003 -0.00042 0.00000 -0.00042 1.91804 - A71 1.91162 0.00020 0.00221 0.00000 0.00221 1.91383 - A72 1.92198 -0.00004 -0.00051 0.00000 -0.00051 1.92147 - A73 1.96857 0.00189 0.00573 0.00000 0.00571 1.97429 - A74 2.21376 0.00155 0.00666 0.00000 0.00669 2.22045 - A75 1.99334 -0.00402 -0.01964 0.00000 -0.01964 1.97370 - A76 2.00422 -0.00466 -0.00186 0.00000 -0.00187 2.00235 - A77 2.22702 0.00082 -0.02203 0.00000 -0.02202 2.20500 - A78 1.94987 0.00525 0.01644 0.00000 0.01646 1.96633 - A79 1.88894 0.00393 -0.00236 0.00000 -0.00234 1.88660 - A80 1.89927 -0.00221 0.00191 0.00000 0.00191 1.90118 - A81 1.91832 -0.00035 -0.00093 0.00000 -0.00094 1.91738 - A82 1.94626 -0.00220 -0.00138 0.00000 -0.00140 1.94486 - A83 1.91079 0.00032 0.00300 0.00000 0.00301 1.91379 - A84 1.90022 0.00050 -0.00026 0.00000 -0.00026 1.89996 - A85 1.87812 0.00011 0.00363 0.00000 0.00364 1.88176 - A86 1.93019 -0.00059 -0.01086 0.00000 -0.01086 1.91933 - A87 1.87498 0.00550 0.02089 0.00000 0.02088 1.89587 - A88 1.91663 -0.00139 -0.00174 0.00000 -0.00174 1.91489 - A89 1.98247 -0.00384 -0.02895 0.00000 -0.02895 1.95351 - A90 1.88139 0.00035 0.01695 0.00000 0.01696 1.89835 - A91 1.91219 0.00012 -0.00132 0.00000 -0.00132 1.91087 - A92 1.92564 -0.00016 -0.00438 0.00000 -0.00438 1.92126 - A93 1.87269 -0.00010 0.00429 0.00000 0.00429 1.87697 - A94 1.91390 0.00011 0.00128 0.00000 0.00128 1.91518 - A95 1.91902 0.00026 0.00155 0.00000 0.00155 1.92057 - A96 1.92005 -0.00024 -0.00139 0.00000 -0.00139 1.91866 - A97 1.91584 -0.00261 -0.00165 0.00000 -0.00164 1.91420 - A98 1.88089 0.02051 0.03729 0.00000 0.03729 1.91818 - A99 1.88173 -0.00187 -0.00754 0.00000 -0.00754 1.87419 - A100 1.93187 -0.00819 -0.01462 0.00000 -0.01461 1.91726 - 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(Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.373553 42.094006 23.441939 - 2 8 0 37.102993 43.749964 23.184785 - 3 8 0 39.552530 43.676702 24.136945 - 4 6 0 37.751075 45.013466 23.358999 - 5 6 0 38.800117 44.857964 24.430225 - 6 6 0 35.987754 43.827387 22.291861 - 7 6 0 40.782439 43.591664 24.866778 - 8 1 0 38.195603 45.313115 22.407658 - 9 1 0 37.020876 45.766150 23.664811 - 10 1 0 39.459539 45.728360 24.427802 - 11 1 0 38.350014 44.760023 25.422959 - 12 1 0 36.326321 44.126632 21.297805 - 13 1 0 35.537854 42.838552 22.248838 - 14 1 0 35.262586 44.548678 22.671176 - 15 1 0 41.262481 42.655166 24.591241 - 16 1 0 41.423280 44.432902 24.599026 - 17 1 0 40.582873 43.608293 25.940535 - 18 8 0 39.707058 40.637786 24.164614 - 19 8 0 37.531523 41.589845 25.293165 - 20 6 0 39.226899 39.933350 25.314657 - 21 6 0 38.443453 40.906069 26.156868 - 22 6 0 40.679206 39.895979 23.418579 - 23 6 0 36.503978 42.292825 25.999423 - 24 1 0 38.599075 39.099091 24.985526 - 25 1 0 40.067899 39.540285 25.889580 - 26 1 0 37.890694 40.365917 26.928940 - 27 1 0 39.099623 41.639051 26.638375 - 28 1 0 41.571667 39.746990 24.027951 - 29 1 0 40.268517 38.927087 23.123754 - 30 1 0 40.927151 40.479425 22.535197 - 31 1 0 36.943095 43.045494 26.658560 - 32 1 0 35.870569 42.774292 25.258211 - 33 1 0 35.919677 41.585154 26.588707 - 34 8 0 37.135355 40.780669 22.389381 - 35 8 0 39.202859 42.138134 21.517599 - 36 6 0 37.716202 40.320410 21.164623 - 37 6 0 38.421436 41.484033 20.514364 - 38 6 0 36.178799 39.864579 22.936766 - 39 6 0 40.044229 43.164375 20.979597 - 40 1 0 38.411218 39.504601 21.385880 - 41 1 0 36.933938 39.947298 20.500276 - 42 1 0 39.070201 41.121105 19.713863 - 43 1 0 37.715214 42.207226 20.094675 - 44 1 0 35.340171 39.758241 22.246415 - 45 1 0 36.645079 38.890483 23.103658 - 46 1 0 35.833396 40.277188 23.882112 - 47 1 0 40.767490 42.723533 20.292223 - 48 1 0 39.436492 43.906593 20.453664 - 49 1 0 40.560543 43.631770 21.814216 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.103009 0.000000 - 3 O 2.092355 2.629108 0.000000 - 4 C 2.986236 1.430664 2.374316 0.000000 - 5 C 2.966165 2.378869 1.430915 1.507380 0.000000 - 6 C 3.165332 1.430757 4.016799 2.377997 3.680228 - 7 C 3.174253 4.048763 1.432677 3.672068 2.392425 - 8 H 3.385863 2.059409 2.740353 1.091991 2.159486 - 9 H 3.919700 2.074168 3.316319 1.092358 2.139242 - 10 H 3.919161 3.318502 2.074258 2.138285 1.091986 - 11 H 3.321542 2.754034 2.067235 2.164000 1.094397 - 12 H 3.594445 2.075040 4.321062 2.657991 4.057902 - 13 H 3.165285 2.038707 4.514983 3.295611 4.413483 - 14 H 4.037029 2.070950 4.616540 2.623301 3.962832 - 15 H 3.159383 4.525267 2.043001 4.405675 3.307791 - 16 H 4.013742 4.596886 2.070039 3.919159 2.662735 - 17 H 3.662942 4.441148 2.078274 4.081411 2.649704 - 18 O 2.102635 4.174550 3.042968 4.860191 4.324696 - 19 O 2.095288 3.048773 3.126705 3.938322 3.610346 - 20 C 2.983908 4.859411 3.937731 5.640056 5.021572 - 21 C 2.964274 4.326413 3.603685 5.017785 4.327352 - 22 C 3.185577 5.262809 4.009902 5.896284 5.401453 - 23 C 3.174203 3.225563 3.831137 3.991113 3.783461 - 24 H 3.376838 5.206875 4.752230 6.192296 5.789076 - 25 H 3.922148 5.816183 4.521867 6.459661 5.658153 - 26 H 3.921558 5.107929 4.638774 5.862054 5.220068 - 27 H 3.309285 4.513288 3.257959 4.894850 3.914975 - 28 H 4.009967 6.058365 4.419438 6.540657 5.827982 - 29 H 3.704255 5.769264 4.908975 6.590665 6.248069 - 30 H 3.154349 5.073715 3.831157 5.596752 5.223698 - 31 H 3.646668 3.548092 3.683220 3.925920 3.420387 - 32 H 3.166474 2.601903 3.953279 3.486719 3.689105 - 33 H 4.022758 4.203965 4.856267 5.053549 4.864901 - 34 O 2.089465 3.074154 4.157369 4.385868 4.853948 - 35 O 2.095896 3.128410 3.057848 3.710251 4.005380 - 36 C 2.960391 4.027272 4.844739 5.180856 5.694596 - 37 C 2.990828 3.742176 4.382951 4.582382 5.182738 - 38 C 3.168988 4.001482 5.230179 5.400126 5.834005 - 39 C 3.162274 3.722451 3.236216 3.786719 4.040160 - 40 H 3.306632 4.792767 5.126147 5.888682 6.170719 - 41 H 3.915894 4.657836 5.830166 5.874186 6.560622 - 42 H 3.915406 4.777877 5.131021 5.493412 6.023382 - 43 H 3.413269 3.507654 4.677076 4.304890 5.196193 - 44 H 4.010795 4.463399 6.055775 5.887927 6.538151 - 45 H 3.655764 4.881682 5.694633 6.227306 6.481882 - 46 H 3.153883 3.762753 5.045155 5.136484 5.485013 - 47 H 4.005990 4.780065 4.143254 4.873158 5.054644 - 48 H 3.653094 3.595660 3.692272 3.536490 4.138009 - 49 H 3.130036 3.721167 2.532425 3.491210 3.383217 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.447456 0.000000 - 8 H 2.663719 3.962624 0.000000 - 9 H 2.590586 4.508045 1.779230 0.000000 - 10 H 4.497693 2.551125 2.418873 2.555516 0.000000 - 11 H 4.031607 2.755194 3.069495 2.422805 1.777375 - 12 H 1.091935 5.734174 2.476637 2.961949 4.709509 - 13 H 1.087224 5.909861 3.634875 3.574236 5.336524 - 14 H 1.090875 6.017086 3.042433 2.358205 4.700192 - 15 H 5.872308 1.087837 4.608521 5.341133 3.566768 - 16 H 5.935874 1.090894 3.999346 4.693769 2.358772 - 17 H 5.871622 1.092271 4.592025 4.745850 2.836357 - 18 O 5.245378 3.221004 5.218246 5.810808 5.103379 - 19 O 4.049401 3.841554 4.757089 4.511521 4.646871 - 20 C 5.898549 4.000445 6.201297 6.450588 5.867092 - 21 C 5.431651 3.787823 5.791378 5.643975 5.222699 - 22 C 6.223760 3.970645 6.044469 6.921193 6.043409 - 23 C 4.045663 4.612494 4.988439 4.216822 4.796691 - 24 H 6.035861 4.996438 6.739606 6.977441 6.708105 - 25 H 6.926068 4.239146 6.996774 7.279790 6.387423 - 26 H 6.091425 4.797931 6.708929 6.369744 6.121500 - 27 H 5.776221 3.127798 5.675822 5.495108 4.662469 - 28 H 7.130480 4.013481 6.708570 7.554592 6.355923 - 29 H 6.559720 5.006049 6.752120 7.590303 6.972253 - 30 H 5.972078 3.891432 5.553574 6.669668 5.769503 - 31 H 4.537851 4.271925 4.978057 4.046054 4.301923 - 32 H 3.149917 4.994775 4.469571 3.579574 4.721949 - 33 H 4.847177 5.535122 6.046380 5.219438 5.862277 - 34 O 3.257144 5.228805 4.654839 5.147314 5.834093 - 35 O 3.713484 3.978043 3.447793 4.747006 4.628703 - 36 C 4.069041 5.814538 5.167404 6.032454 6.552365 - 37 C 3.817540 5.381445 4.277549 5.497582 5.865745 - 38 C 4.019484 6.229736 5.833867 6.005637 6.882614 - 39 C 4.314697 3.979662 3.173934 4.808354 4.336589 - 40 H 5.037903 5.868852 5.901640 6.806877 7.006244 - 41 H 4.377229 6.867219 5.832829 6.624264 7.431339 - 42 H 4.844742 5.965564 5.059091 6.433208 6.603000 - 43 H 3.230584 5.839307 3.902206 5.088607 5.849534 - 44 H 4.120604 7.154000 6.247889 6.397779 7.574296 - 45 H 5.046198 6.505954 6.643699 6.908756 7.512064 - 46 H 3.893153 6.037246 5.754529 5.620145 6.569777 - 47 H 5.297446 4.656225 4.218483 5.888037 5.276622 - 48 H 3.908841 4.624535 2.708542 4.427710 4.371858 - 49 H 4.601827 3.060879 2.961762 4.528743 3.526858 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.638255 0.000000 - 13 H 4.655678 1.784738 0.000000 - 14 H 4.141158 1.787680 1.782883 0.000000 - 15 H 3.688447 6.113723 6.188040 6.578053 0.000000 - 16 H 3.198568 6.080366 6.534797 6.456327 1.785010 - 17 H 2.565156 6.319957 6.298678 6.314941 1.786313 - 18 O 4.518610 5.640924 5.088795 6.105634 2.582861 - 19 O 3.276706 4.883718 3.847326 4.558245 3.943051 - 20 C 4.906875 6.490922 5.607896 6.633628 3.474940 - 21 C 3.924323 6.201997 5.239246 5.961255 3.668439 - 22 C 5.753399 6.429908 6.038256 7.179553 3.054252 - 23 C 3.134841 5.049715 3.911279 4.207987 4.975703 - 24 H 5.683268 6.636329 5.553747 6.796056 4.460366 - 25 H 5.514937 7.491220 6.682431 7.650697 3.579831 - 26 H 4.667667 6.949814 5.792507 6.521579 4.698345 - 27 H 3.432144 6.511601 5.778671 6.239186 3.146617 - 28 H 6.120098 7.358575 7.009273 8.043728 2.978318 - 29 H 6.556687 6.775712 6.200340 7.540985 4.127960 - 30 H 5.770990 6.000075 5.889992 6.976002 3.012244 - 31 H 2.538845 5.503359 4.632837 4.580710 4.804504 - 32 H 3.180867 4.209673 3.028392 3.195441 5.434312 - 33 H 4.164768 5.883715 4.533350 4.955935 5.803477 - 34 O 5.149102 3.611307 2.608955 4.217175 5.039354 - 35 O 4.780532 3.503842 3.802310 4.761010 3.735859 - 36 C 6.184279 4.054237 3.501680 5.115485 5.456087 - 37 C 5.901823 3.462169 3.627419 4.901246 5.105292 - 38 C 5.904295 4.568703 3.119066 4.780247 6.030629 - 39 C 5.015967 3.853574 4.693031 5.257551 3.845439 - 40 H 6.627308 5.071264 4.485103 6.083468 5.322603 - 41 H 7.028542 4.297916 3.655936 5.355270 6.542539 - 42 H 6.808390 4.367029 4.674741 5.915394 5.563115 - 43 H 5.942252 2.657192 3.127281 4.258655 5.744811 - 44 H 6.645856 4.577684 3.086649 4.809857 6.997438 - 45 H 6.537389 5.547969 4.188546 5.840676 6.140532 - 46 H 5.366878 4.662600 3.052133 4.476362 5.969305 - 47 H 6.026271 4.764858 5.584861 6.268536 4.327961 - 48 H 5.157778 3.230195 4.422978 4.769814 4.692531 - 49 H 4.379774 4.294206 5.103479 5.444580 3.026274 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784911 0.000000 - 18 O 4.187724 3.569994 0.000000 - 19 O 4.869350 3.715368 2.629257 0.000000 - 20 C 5.057883 3.966812 1.431567 2.370387 0.000000 - 21 C 4.872862 3.453395 2.374394 1.430087 1.506415 - 22 C 4.746659 4.488966 1.432452 4.036231 2.388662 - 23 C 5.544418 4.286177 4.045417 1.431374 3.667468 - 24 H 6.047731 5.018008 2.066182 2.727300 1.094751 - 25 H 5.238348 4.100791 2.076107 3.315058 1.091933 - 26 H 5.869244 4.328715 3.318823 2.074310 2.139735 - 27 H 4.167004 2.562211 2.736969 2.066627 2.162832 - 28 H 4.722914 4.421013 2.070981 4.617320 2.681098 - 29 H 5.815832 5.472364 2.079692 4.391783 2.626327 - 30 H 4.487262 4.637313 2.041741 4.513282 3.303704 - 31 H 5.122366 3.752371 4.433544 2.080736 4.087453 - 32 H 5.832504 4.833935 4.525401 2.040320 4.397622 - 33 H 6.508313 5.124316 4.595431 2.067969 3.910162 - 34 O 6.050424 5.700134 3.128182 3.040342 3.694556 - 35 O 4.437502 4.860882 3.084145 4.165199 4.390820 - 36 C 6.515377 6.468177 3.614440 4.323243 4.433374 - 37 C 5.864414 6.215112 3.961475 4.862106 5.108444 - 38 C 7.151032 6.514130 3.814980 3.218543 3.866524 - 39 C 4.075685 5.009801 4.079420 5.234472 5.468117 - 40 H 6.609461 6.503942 3.268742 4.515416 4.035400 - 41 H 7.554772 7.504267 4.646971 5.101652 5.332554 - 42 H 6.353723 6.873552 4.521988 5.806536 5.727496 - 43 H 6.244403 6.660370 4.795309 5.238244 5.891003 - 44 H 8.024428 7.480331 4.850030 4.176061 4.954940 - 45 H 7.468985 6.768443 3.681632 3.586959 3.555542 - 46 H 7.002194 6.155558 3.900654 2.568613 3.699496 - 47 H 4.679803 5.720167 4.524409 6.063510 5.948394 - 48 H 4.626916 5.613281 4.952721 5.693592 6.281707 - 49 H 3.023457 4.126446 3.900865 5.044552 5.264029 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676561 0.000000 - 23 C 2.389444 5.462431 0.000000 - 24 H 2.159035 2.723471 3.951880 0.000000 - 25 H 2.139073 2.570226 4.504451 1.780284 0.000000 - 26 H 1.092430 4.507691 2.549501 2.425596 2.549934 - 27 H 1.095295 3.987539 2.751918 3.071459 2.429624 - 28 H 3.957458 1.090880 6.004120 3.189518 2.402021 - 29 H 4.055491 1.092859 5.811146 2.506554 2.840079 - 30 H 4.412174 1.087313 5.903706 3.650941 3.587782 - 31 H 2.660810 5.863057 1.092610 4.595151 4.758384 - 32 H 3.304175 5.898467 1.087387 4.585434 5.336198 - 33 H 2.648978 5.962896 1.090624 3.991224 4.677394 - 34 O 3.990088 3.794839 3.964550 3.422010 4.731782 - 35 O 4.859784 3.289465 5.233989 4.650468 5.158617 - 36 C 5.078818 3.746978 5.360522 4.107357 5.335193 - 37 C 5.672069 4.006732 5.866571 5.070581 5.948272 - 38 C 4.072151 4.526234 3.921987 3.262074 4.893810 - 39 C 5.870823 4.127256 6.204162 5.887484 6.102665 - 40 H 4.972673 3.070637 5.718088 3.627283 4.798873 - 41 H 5.932530 4.748279 5.993912 4.858971 6.247557 - 42 H 6.476987 4.220752 6.889608 5.665768 6.452432 - 43 H 6.242878 5.017514 6.028306 5.861922 6.799163 - 44 H 5.122451 5.467928 4.675856 4.307861 5.972568 - 45 H 4.076619 4.169458 4.470044 2.720854 4.460863 - 46 H 3.518864 4.882833 2.999246 3.202252 4.743835 - 47 H 6.564936 4.216273 7.136889 6.313929 6.477106 - 48 H 6.520414 5.140046 6.477602 6.659663 7.000892 - 49 H 5.547084 4.067456 5.980339 5.869390 5.795821 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779553 0.000000 - 28 H 4.727407 4.062661 0.000000 - 29 H 4.712082 4.590602 1.785501 0.000000 - 30 H 5.342091 4.639037 1.783305 1.786044 0.000000 - 31 H 2.855027 2.574704 6.262900 6.365105 6.281683 - 32 H 3.559846 3.690584 6.571196 6.220839 6.184678 - 33 H 2.342478 3.180790 6.471577 6.163085 6.536694 - 34 O 4.620623 4.759109 4.840896 3.713727 3.806537 - 35 O 5.843385 5.146075 4.198892 3.745155 2.600001 - 36 C 5.767137 5.797812 4.836535 3.506259 3.494846 - 37 C 6.532890 6.163398 5.028575 4.093726 3.372182 - 38 C 4.372571 5.038042 5.503412 4.199958 4.804804 - 39 C 6.918364 5.936384 4.827427 4.754190 3.226205 - 40 H 5.633678 5.711259 4.126468 2.608311 2.932768 - 41 H 6.512937 6.725212 5.830364 4.363815 4.513293 - 42 H 7.349754 6.943918 5.172706 4.228124 3.438014 - 43 H 7.080140 6.712631 6.032881 5.143344 4.388392 - 44 H 5.366607 6.079493 6.481169 5.074361 5.640731 - 45 H 4.285002 5.106235 5.085193 3.623678 4.602610 - 46 H 3.677432 4.485521 5.764559 4.697678 5.272706 - 47 H 7.607912 6.650679 4.843778 4.762305 3.176861 - 48 H 7.540230 6.595898 5.885304 5.711140 4.277888 - 49 H 6.629803 5.420122 4.584159 4.892261 3.254458 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784611 0.000000 - 33 H 1.784617 1.785127 0.000000 - 34 O 4.836557 3.715428 4.445155 0.000000 - 35 O 5.688525 5.049855 6.066400 2.622458 0.000000 - 36 C 6.181190 5.117163 5.852158 1.431521 2.374629 - 37 C 6.509592 5.538571 6.570134 2.380002 1.430017 - 38 C 4.955211 3.735042 4.045267 1.433127 4.040796 - 39 C 6.471613 5.989836 7.139186 4.016352 1.431963 - 40 H 6.518777 5.669279 6.132363 2.064749 2.753097 - 41 H 6.893719 5.635654 6.385944 2.074559 3.314017 - 42 H 7.513765 6.611389 7.576584 3.319325 2.074948 - 43 H 6.662090 5.512385 6.766341 2.763508 2.059751 - 44 H 5.730830 4.295206 4.746465 2.070866 4.595152 - 45 H 5.476336 4.508429 4.464641 2.079270 4.427760 - 46 H 4.074753 2.851413 3.007303 2.043732 4.517447 - 47 H 7.433701 6.974486 8.027634 4.622250 2.071789 - 48 H 6.742347 6.089465 7.442836 4.337468 2.077014 - 49 H 6.074315 5.881516 6.965776 4.493495 2.040156 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.508048 0.000000 - 38 C 2.389955 3.676967 0.000000 - 39 C 3.679956 2.381900 5.446165 0.000000 - 40 H 1.094324 2.162821 2.741994 4.028118 0.000000 - 41 H 1.092020 2.138785 2.552169 4.500359 1.778378 - 42 H 2.139891 1.092436 4.508456 2.593408 2.417227 - 43 H 2.169070 1.094484 3.990745 2.668994 3.075030 - 44 H 2.670549 3.933517 1.091416 5.944303 3.199404 - 45 H 2.636636 4.072638 1.092764 5.859352 2.539123 - 46 H 3.306293 4.415445 1.087763 5.872951 3.670590 - 47 H 3.980759 2.662645 6.018581 1.090840 4.136379 - 48 H 4.040491 2.627322 5.754671 1.094000 4.614948 - 49 H 4.413315 3.298207 5.886555 1.087028 4.672965 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.561228 0.000000 - 43 H 2.425320 1.777826 0.000000 - 44 H 2.371675 4.710026 4.033403 0.000000 - 45 H 2.824517 4.727325 4.604340 1.786241 0.000000 - 46 H 3.571672 5.344475 4.648760 1.785520 1.785433 - 47 H 4.737815 2.404801 3.101933 6.485956 6.292115 - 48 H 4.684118 2.905239 2.445305 6.099395 6.322642 - 49 H 5.334232 3.596671 3.616911 6.514853 6.282780 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.573979 0.000000 - 48 H 6.157039 1.788085 0.000000 - 49 H 6.154294 1.784429 1.786091 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3642718 0.3638157 0.3180350 - Leave Link 202 at Wed May 18 21:54:11 2022, MaxMem= 6039797760 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2039.3091599559 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2905 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.16D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 196 - GePol: Fraction of low-weight points (<1% of avg) = 6.75% - GePol: Cavity surface area = 369.259 Ang**2 - GePol: Cavity volume = 453.435 Ang**3 - Leave Link 301 at Wed May 18 21:54:12 2022, MaxMem= 6039797760 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51000 LenP2D= 108293. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 21:54:13 2022, MaxMem= 6039797760 cpu: 38.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 21:54:13 2022, MaxMem= 6039797760 cpu: 5.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.014365 -0.010634 -0.003178 - Rot= 1.000000 0.000015 0.000045 -0.000065 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.091098 0.068118 0.017228 - Rot= 1.000000 -0.000134 -0.000318 0.000389 Ang= -0.06 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.10D-01 - Max alpha theta= 2.956 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 21:54:15 2022, MaxMem= 6039797760 cpu: 36.7 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25317075. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1229. - Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2795 375. - Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1467. - Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 2831 2795. - E= -1126.64293393760 - DIIS: error= 4.18D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64293393760 IErMin= 1 ErrMin= 4.18D-05 - ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.86D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 35.849 Goal= None Shift= 0.000 - RMSDP=5.21D-06 MaxDP=1.98D-04 OVMax= 1.86D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.21D-06 CP: 1.00D+00 - E= -1126.64293543251 Delta-E= -0.000001494912 Rises=F Damp=F - DIIS: error= 7.86D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64293543251 IErMin= 2 ErrMin= 7.86D-06 - ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.86D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.431D-01 0.957D+00 - Coeff: 0.431D-01 0.957D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.91D-07 MaxDP=3.94D-05 DE=-1.49D-06 OVMax= 5.69D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.62D-07 CP: 1.00D+00 1.09D+00 - E= -1126.64293549406 Delta-E= -0.000000061550 Rises=F Damp=F - DIIS: error= 7.68D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64293549406 IErMin= 3 ErrMin= 7.68D-06 - ErrMax= 7.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-08 BMatP= 1.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.290D-01 0.453D+00 0.576D+00 - Coeff: -0.290D-01 0.453D+00 0.576D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.89D-07 MaxDP=2.14D-05 DE=-6.15D-08 OVMax= 2.60D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.31D-07 CP: 1.00D+00 1.12D+00 9.18D-01 - E= -1126.64293554542 Delta-E= -0.000000051359 Rises=F Damp=F - DIIS: error= 1.52D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64293554542 IErMin= 4 ErrMin= 1.52D-06 - ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 7.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.134D-01 0.718D-01 0.189D+00 0.753D+00 - Coeff: -0.134D-01 0.718D-01 0.189D+00 0.753D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.08D-07 MaxDP=5.10D-06 DE=-5.14D-08 OVMax= 7.78D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.02D-08 CP: 1.00D+00 1.13D+00 9.82D-01 1.16D+00 - E= -1126.64293554814 Delta-E= -0.000000002719 Rises=F Damp=F - DIIS: error= 2.75D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64293554814 IErMin= 5 ErrMin= 2.75D-07 - ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 3.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.130D-02-0.362D-01-0.349D-01 0.831D-01 0.987D+00 - Coeff: 0.130D-02-0.362D-01-0.349D-01 0.831D-01 0.987D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.17D-08 MaxDP=3.59D-06 DE=-2.72D-09 OVMax= 4.42D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.30D-08 CP: 1.00D+00 1.13D+00 1.03D+00 1.31D+00 1.30D+00 - E= -1126.64293554848 Delta-E= -0.000000000339 Rises=F Damp=F - DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64293554848 IErMin= 6 ErrMin= 1.13D-07 - ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-02-0.158D-01-0.227D-01-0.267D-01 0.291D+00 0.773D+00 - Coeff: 0.125D-02-0.158D-01-0.227D-01-0.267D-01 0.291D+00 0.773D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.54D-08 MaxDP=1.06D-06 DE=-3.39D-10 OVMax= 1.17D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.47D-09 CP: 1.00D+00 1.13D+00 1.04D+00 1.34D+00 1.41D+00 - CP: 1.25D+00 - E= -1126.64293554849 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.57D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64293554849 IErMin= 7 ErrMin= 2.57D-08 - ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.144D-03 0.419D-03-0.101D-02-0.133D-01-0.469D-01 0.148D+00 - Coeff-Com: 0.913D+00 - Coeff: 0.144D-03 0.419D-03-0.101D-02-0.133D-01-0.469D-01 0.148D+00 - Coeff: 0.913D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.22D-09 MaxDP=4.36D-07 DE=-7.28D-12 OVMax= 4.89D-07 - - Error on total polarization charges = 0.04015 - SCF Done: E(RwB97X) = -1126.64293555 A.U. after 7 cycles - NFock= 7 Conv=0.62D-08 -V/T= 2.0043 - KE= 1.121849198403D+03 PE=-6.680278548609D+03 EE= 2.392477254702D+03 - Leave Link 502 at Wed May 18 21:59:02 2022, MaxMem= 6039797760 cpu: 7996.0 elap: 287.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51000 LenP2D= 108293. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 204 - Leave Link 701 at Wed May 18 21:59:07 2022, MaxMem= 6039797760 cpu: 136.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 21:59:07 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:02:21 2022, MaxMem= 6039797760 cpu: 5430.9 elap: 194.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45064686D+02 1.59093714D+02 8.86440631D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000389637 0.000219115 -0.000257717 - 2 8 0.000700176 0.000885875 0.001210506 - 3 8 0.000148202 -0.000277816 0.000092972 - 4 6 0.000110603 -0.000727966 0.001286576 - 5 6 0.000110778 -0.000311602 -0.000238298 - 6 6 -0.000443174 -0.001160993 0.000268248 - 7 6 -0.000548157 0.000428870 -0.000013573 - 8 1 0.000901329 0.000432382 -0.001281817 - 9 1 -0.000158087 -0.000022449 -0.000199344 - 10 1 -0.000183683 0.000126445 -0.000138860 - 11 1 0.000197656 -0.000192326 0.000167723 - 12 1 0.001331036 0.000415806 0.000583580 - 13 1 -0.000067388 0.000110482 -0.000474322 - 14 1 0.000250612 0.000192036 -0.000108554 - 15 1 -0.000349649 0.000348259 0.000032662 - 16 1 -0.000022437 -0.000045361 -0.000091961 - 17 1 0.000227221 -0.000084481 0.000120793 - 18 8 -0.000096147 -0.000375857 -0.000107005 - 19 8 0.000145746 -0.000051495 -0.000025657 - 20 6 -0.000194510 -0.000015946 -0.000145457 - 21 6 0.000504789 0.000235900 0.000110839 - 22 6 -0.000323435 0.000151726 0.000218892 - 23 6 -0.000230425 -0.000085260 -0.000100799 - 24 1 0.000054737 0.000166162 -0.000102630 - 25 1 0.000148422 0.000019845 -0.000010384 - 26 1 0.000068319 -0.000097852 -0.000160027 - 27 1 -0.000251374 -0.000205466 -0.000239926 - 28 1 0.000062891 -0.000071283 0.000101999 - 29 1 -0.000090269 0.000022182 0.000092914 - 30 1 0.000029001 0.000026118 -0.000016621 - 31 1 0.000088763 0.000049637 -0.000103243 - 32 1 0.000112601 -0.000080552 0.000256370 - 33 1 0.000069105 0.000060528 -0.000034811 - 34 8 -0.000084687 -0.000132851 -0.000302835 - 35 8 0.000497265 -0.000222042 0.000241158 - 36 6 -0.000659591 0.000310157 -0.000275059 - 37 6 -0.000468823 0.000365212 0.000333080 - 38 6 0.000342846 -0.000312603 -0.000301146 - 39 6 0.000044670 0.000607606 -0.000067844 - 40 1 -0.000185392 0.000062825 0.000114143 - 41 1 0.000147304 -0.000067433 0.000176081 - 42 1 -0.000141309 -0.000018955 0.000030584 - 43 1 0.003504257 0.001507433 -0.003767488 - 44 1 0.000266872 0.000163088 0.000175034 - 45 1 -0.000146576 0.000301880 0.000161156 - 46 1 0.000313164 -0.000003744 -0.000349690 - 47 1 -0.000105499 -0.000041029 -0.000069549 - 48 1 -0.005358269 -0.002522103 0.003043769 - 49 1 0.000120148 -0.000082104 0.000165538 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005358269 RMS 0.000785291 - Leave Link 716 at Wed May 18 22:02:21 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010134126 RMS 0.001035114 - Search for a local minimum. - Step number 20 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10351D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 5 4 - 10 9 12 11 13 - 14 17 18 19 16 - 20 - ITU= 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -3.77788 0.00000 0.00000 0.00001 0.00035 - Eigenvalues --- 0.00065 0.00195 0.00243 0.00310 0.00373 - Eigenvalues --- 0.00435 0.00526 0.00625 0.00729 0.00798 - Eigenvalues --- 0.00869 0.01107 0.01470 0.01580 0.01912 - Eigenvalues --- 0.02343 0.02451 0.02880 0.02976 0.03305 - Eigenvalues --- 0.03462 0.03627 0.03998 0.04228 0.04410 - Eigenvalues --- 0.04553 0.04691 0.04704 0.05081 0.05140 - Eigenvalues --- 0.05359 0.05437 0.05583 0.05647 0.06045 - Eigenvalues --- 0.06150 0.06199 0.06220 0.06288 0.06289 - Eigenvalues --- 0.06336 0.06358 0.06390 0.06485 0.06576 - Eigenvalues --- 0.06659 0.06929 0.07275 0.07627 0.07935 - Eigenvalues --- 0.08148 0.08234 0.08333 0.08617 0.08858 - Eigenvalues --- 0.08949 0.09082 0.10172 0.10266 0.11321 - Eigenvalues --- 0.11404 0.11930 0.12155 0.12419 0.12907 - Eigenvalues --- 0.13294 0.13404 0.13522 0.13609 0.13712 - Eigenvalues --- 0.15478 0.16716 0.17369 0.17731 0.18122 - Eigenvalues --- 0.18330 0.18656 0.18725 0.19091 0.19119 - Eigenvalues --- 0.19285 0.19500 0.19798 0.20074 0.20656 - Eigenvalues --- 0.21567 0.22676 0.24425 0.26213 0.27800 - Eigenvalues --- 0.28041 0.28401 0.28716 0.30464 0.30721 - Eigenvalues --- 0.31619 0.32042 0.32340 0.33069 0.33588 - Eigenvalues --- 0.33899 0.34009 0.34046 0.34087 0.34120 - Eigenvalues --- 0.34262 0.34332 0.34371 0.34395 0.34456 - Eigenvalues --- 0.34494 0.34552 0.34627 0.34694 0.34774 - Eigenvalues --- 0.35081 0.35228 0.35418 0.35550 0.35666 - Eigenvalues --- 0.35700 0.35821 0.35940 0.36047 0.36119 - Eigenvalues --- 0.36258 0.36807 0.37588 0.37724 0.38065 - Eigenvalues --- 0.38622 1.09945 4.73518 6.82436 14.35453 - Eigenvalues --- 62.36946 - Eigenvalue 1 is -3.78D+00 should be greater than 0.000000 Eigenvector: - A98 D132 A89 A76 R40 - 1 0.49312 -0.27441 -0.23546 -0.23316 0.22778 - R12 A100 A85 A78 D129 - 1 0.22739 -0.17483 0.16630 0.16354 -0.16292 - RFO step: Lambda=-3.77794006D+00 EMin=-3.77787642D+00 - I= 1 Eig= -3.78D+00 Dot1= -1.94D-03 - I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.94D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -8.28D-05. - Skip linear search -- no minimum in search direction. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size not scaled. - Iteration 1 RMS(Cart)= 0.01974347 RMS(Int)= 0.00033030 - Iteration 2 RMS(Cart)= 0.00035786 RMS(Int)= 0.00004562 - Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004562 - ITry= 1 IFail=0 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.97411 -0.00117 0.00000 -0.00750 -0.00749 3.96662 - R2 3.95398 0.00044 0.00000 0.00203 0.00203 3.95601 - R3 3.97340 0.00007 0.00000 0.00007 0.00008 3.97348 - R4 3.95952 -0.00026 0.00000 0.00005 0.00006 3.95958 - R5 3.94852 0.00092 0.00000 0.00658 0.00651 3.95503 - R6 3.96067 -0.00274 0.00000 -0.01721 -0.01713 3.94354 - R7 2.70356 -0.00042 0.00000 -0.00168 -0.00167 2.70189 - R8 2.70374 -0.00096 0.00000 -0.00973 -0.00973 2.69401 - R9 2.70404 -0.00075 0.00000 0.00383 0.00383 2.70786 - R10 2.70737 -0.00067 0.00000 0.00229 0.00229 2.70966 - R11 2.84854 -0.00086 0.00000 -0.00151 -0.00151 2.84703 - R12 2.06356 0.00166 0.00000 -0.02842 -0.02842 2.03514 - R13 2.06426 0.00001 0.00000 0.00050 0.00050 2.06476 - R14 2.06355 0.00001 0.00000 0.00051 0.00051 2.06407 - R15 2.06811 0.00003 0.00000 0.00094 0.00094 2.06905 - R16 2.06346 0.00001 0.00000 0.00464 0.00464 2.06809 - R17 2.05455 -0.00004 0.00000 -0.00093 -0.00093 2.05362 - R18 2.06145 -0.00010 0.00000 0.00029 0.00029 2.06174 - R19 2.05571 -0.00047 0.00000 0.00079 0.00079 2.05650 - R20 2.06149 0.00001 0.00000 0.00066 0.00066 2.06215 - R21 2.06409 0.00003 0.00000 -0.00041 -0.00041 2.06368 - R22 2.70527 -0.00041 0.00000 0.00010 0.00010 2.70537 - R23 2.70694 -0.00057 0.00000 0.00045 0.00045 2.70739 - R24 2.70247 -0.00014 0.00000 0.00128 0.00128 2.70375 - R25 2.70490 0.00004 0.00000 -0.00013 -0.00013 2.70477 - R26 2.84671 -0.00032 0.00000 0.00002 0.00001 2.84673 - R27 2.06878 -0.00017 0.00000 0.00017 0.00017 2.06895 - R28 2.06345 0.00011 0.00000 0.00028 0.00028 2.06373 - R29 2.06439 -0.00011 0.00000 -0.00013 -0.00013 2.06426 - R30 2.06981 -0.00034 0.00000 0.00093 0.00093 2.07074 - R31 2.06147 0.00014 0.00000 -0.00017 -0.00017 2.06130 - R32 2.06520 -0.00001 0.00000 0.00009 0.00009 2.06529 - R33 2.05472 -0.00000 0.00000 0.00001 0.00001 2.05474 - R34 2.06473 0.00006 0.00000 0.00053 0.00053 2.06527 - R35 2.05486 -0.00026 0.00000 0.00128 0.00128 2.05614 - R36 2.06098 -0.00014 0.00000 -0.00042 -0.00042 2.06056 - R37 2.70518 0.00137 0.00000 0.00970 0.00963 2.71481 - R38 2.70822 -0.00061 0.00000 0.00178 0.00178 2.71000 - R39 2.70234 -0.00131 0.00000 -0.01067 -0.01057 2.69177 - R40 2.70602 -0.00586 0.00000 -0.02847 -0.02847 2.67755 - R41 2.84980 0.00128 0.00000 0.00840 0.00837 2.85817 - R42 2.06797 -0.00011 0.00000 -0.00080 -0.00080 2.06717 - R43 2.06362 -0.00019 0.00000 0.00009 0.00009 2.06371 - R44 2.06440 -0.00010 0.00000 0.00049 0.00049 2.06489 - R45 2.06828 0.00014 0.00000 0.00748 0.00748 2.07575 - R46 2.06248 -0.00036 0.00000 0.00017 0.00017 2.06265 - R47 2.06502 -0.00030 0.00000 0.00048 0.00048 2.06551 - 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D127 -0.57612 0.00031 0.00000 0.00240 0.00224 -0.57388 - D128 -2.66336 0.00003 0.00000 0.00191 0.00185 -2.66151 - D129 1.54416 0.00200 0.00000 0.02037 0.02035 1.56452 - D130 3.01834 0.00235 0.00000 0.01634 0.01632 3.03466 - D131 0.93110 0.00206 0.00000 0.01584 0.01593 0.94703 - D132 -1.14456 0.00403 0.00000 0.03430 0.03443 -1.11013 - D133 2.55781 0.00166 0.00000 0.01131 0.01121 2.56902 - D134 -1.61590 0.00128 0.00000 0.00820 0.00795 -1.60795 - D135 0.47119 -0.00062 0.00000 -0.00460 -0.00477 0.46642 - D136 -1.09973 0.00141 0.00000 0.00842 0.00867 -1.09106 - D137 1.00974 0.00102 0.00000 0.00532 0.00541 1.01515 - D138 3.09682 -0.00088 0.00000 -0.00748 -0.00730 3.08952 - D139 0.81513 -0.00113 0.00000 -0.01004 -0.01001 0.80512 - D140 2.90518 -0.00086 0.00000 -0.00829 -0.00831 2.89687 - D141 -1.26891 -0.00072 0.00000 -0.00319 -0.00306 -1.27197 - D142 -1.27338 -0.00044 0.00000 -0.00523 -0.00521 -1.27859 - D143 0.81667 -0.00017 0.00000 -0.00348 -0.00351 0.81316 - D144 2.92577 -0.00004 0.00000 0.00162 0.00174 2.92751 - D145 2.90508 -0.00050 0.00000 -0.00506 -0.00506 2.90002 - D146 -1.28806 -0.00023 0.00000 -0.00332 -0.00336 -1.29142 - D147 0.82104 -0.00009 0.00000 0.00179 0.00190 0.82293 - Item Value Threshold Converged? - Maximum Force 0.010134 0.000015 NO - RMS Force 0.001035 0.000010 NO - Maximum Displacement 0.177094 0.000060 NO - RMS Displacement 0.019790 0.000040 NO - Predicted change in Energy=-3.144770D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:02:21 2022, MaxMem= 6039797760 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.372310 42.087812 23.445420 - 2 8 0 37.108708 43.743878 23.187078 - 3 8 0 39.555986 43.672224 24.131709 - 4 6 0 37.755763 45.008052 23.352755 - 5 6 0 38.805886 44.857999 24.422577 - 6 6 0 35.998355 43.813731 22.295676 - 7 6 0 40.789144 43.587705 24.858493 - 8 1 0 38.192186 45.296678 22.411452 - 9 1 0 37.026498 45.763280 23.655462 - 10 1 0 39.466650 45.727675 24.413470 - 11 1 0 38.357017 44.767139 25.417089 - 12 1 0 36.342712 44.096352 21.296061 - 13 1 0 35.553758 42.822690 22.261741 - 14 1 0 35.269497 44.536798 22.664834 - 15 1 0 41.267986 42.649262 24.585857 - 16 1 0 41.430147 44.427244 24.584439 - 17 1 0 40.593345 43.609316 25.932633 - 18 8 0 39.705271 40.633435 24.172913 - 19 8 0 37.532893 41.592814 25.300336 - 20 6 0 39.226635 39.933105 25.326160 - 21 6 0 38.445947 40.910705 26.165286 - 22 6 0 40.676506 39.889172 23.427674 - 23 6 0 36.508790 42.302383 26.004858 - 24 1 0 38.597794 39.097776 25.001414 - 25 1 0 40.068451 39.542036 25.901528 - 26 1 0 37.894058 40.375299 26.941180 - 27 1 0 39.104994 41.645016 26.641930 - 28 1 0 41.569832 39.742301 24.036134 - 29 1 0 40.265275 38.919182 23.137075 - 30 1 0 40.922973 40.469396 22.541752 - 31 1 0 36.952073 43.057073 26.659345 - 32 1 0 35.875320 42.782620 25.261910 - 33 1 0 35.923509 41.599819 26.598855 - 34 8 0 37.134248 40.781903 22.376740 - 35 8 0 39.190950 42.131453 21.526360 - 36 6 0 37.721351 40.329953 21.145919 - 37 6 0 38.433314 41.497674 20.500062 - 38 6 0 36.174625 39.865125 22.920059 - 39 6 0 40.012348 43.161258 21.004438 - 40 1 0 38.414944 39.514130 21.369469 - 41 1 0 36.943078 39.958842 20.475707 - 42 1 0 39.091543 41.142083 19.703651 - 43 1 0 37.752524 42.243471 20.067762 - 44 1 0 35.335503 39.762430 22.229616 - 45 1 0 36.638647 38.889267 23.084608 - 46 1 0 35.829877 40.275991 23.867436 - 47 1 0 40.741609 42.749988 20.304771 - 48 1 0 39.342778 43.866238 20.505718 - 49 1 0 40.520988 43.638128 21.837393 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.099044 0.000000 - 3 O 2.093428 2.624239 0.000000 - 4 C 2.986055 1.429778 2.373186 0.000000 - 5 C 2.969304 2.376581 1.432940 1.506583 0.000000 - 6 C 3.152201 1.425608 4.005968 2.373247 3.673749 - 7 C 3.176090 4.045199 1.433889 3.672334 2.395200 - 8 H 3.376145 2.046144 2.730950 1.076950 2.147950 - 9 H 3.919745 2.074639 3.316269 1.092625 2.138742 - 10 H 3.922156 3.316532 2.076596 2.137781 1.092258 - 11 H 3.326636 2.752869 2.070886 2.163567 1.094894 - 12 H 3.573968 2.070490 4.306496 2.656670 4.052460 - 13 H 3.144102 2.030444 4.498479 3.288608 4.403184 - 14 H 4.029181 2.069820 4.612287 2.622372 3.962181 - 15 H 3.162399 4.522650 2.045397 4.406829 3.311664 - 16 H 4.015056 4.592869 2.070628 3.918608 2.664301 - 17 H 3.665270 4.438342 2.079278 4.082169 2.652261 - 18 O 2.102675 4.169995 3.042732 4.859065 4.326450 - 19 O 2.095318 3.045139 3.127705 3.937841 3.612812 - 20 C 2.984931 4.856262 3.939060 5.640291 5.024746 - 21 C 2.964570 4.322592 3.604665 5.017464 4.329865 - 22 C 3.184909 5.257929 4.007831 5.894004 5.401693 - 23 C 3.173243 3.221443 3.830216 3.988639 3.783046 - 24 H 3.378206 5.205329 4.753955 6.193420 5.792972 - 25 H 3.923052 5.812383 4.522536 6.459265 5.660463 - 26 H 3.921959 5.104643 4.639487 5.861597 5.222011 - 27 H 3.309165 4.508479 3.257940 4.893783 3.916409 - 28 H 4.009303 6.052697 4.416900 6.537757 5.827444 - 29 H 3.703864 5.765770 4.907524 6.589272 6.249151 - 30 H 3.153057 5.068264 3.828149 5.593599 5.222969 - 31 H 3.644977 3.543004 3.680722 3.922471 3.418054 - 32 H 3.165021 2.598113 3.951715 3.483316 3.687804 - 33 H 4.022302 4.200226 4.855569 5.050779 4.864156 - 34 O 2.092910 3.070927 4.159169 4.381692 4.857405 - 35 O 2.086831 3.113459 3.048781 3.697337 3.996298 - 36 C 2.966735 4.024492 4.842685 5.172612 5.693497 - 37 C 3.004516 3.744338 4.379260 4.573804 5.178486 - 38 C 3.169568 3.998566 5.234090 5.397863 5.840367 - 39 C 3.130560 3.678925 3.201433 3.743984 4.002269 - 40 H 3.306845 4.785470 5.120712 5.878020 6.166948 - 41 H 3.923571 4.658912 5.829480 5.867911 6.561218 - 42 H 3.925879 4.778622 5.121036 5.481421 6.013143 - 43 H 3.437577 3.520774 4.670061 4.293495 5.187460 - 44 H 4.013449 4.462389 6.059448 5.885206 6.543505 - 45 H 3.656017 4.878391 5.699470 6.225703 6.489441 - 46 H 3.150358 3.758262 5.048576 5.134816 5.491776 - 47 H 3.989452 4.742729 4.111165 4.827456 5.014684 - 48 H 3.570218 3.492239 3.637432 3.453691 4.075982 - 49 H 3.099362 3.671034 2.489232 3.437948 3.333592 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.437902 0.000000 - 8 H 2.650552 3.956361 0.000000 - 9 H 2.589757 4.509758 1.767515 0.000000 - 10 H 4.491915 2.554703 2.412073 2.555423 0.000000 - 11 H 4.026846 2.760133 3.056376 2.421963 1.777967 - 12 H 1.094389 5.720175 2.470916 2.968667 4.705150 - 13 H 1.086729 5.893864 3.619990 3.571903 5.327250 - 14 H 1.091026 6.014933 3.030467 2.360647 4.700214 - 15 H 5.862587 1.088253 4.604063 5.343498 3.570876 - 16 H 5.926146 1.091245 3.995270 4.694691 2.361287 - 17 H 5.863717 1.092053 4.583827 4.748417 2.839849 - 18 O 5.232544 3.220639 5.209415 5.810240 5.105496 - 19 O 4.039215 3.844215 4.743303 4.511633 4.650057 - 20 C 5.887689 4.002030 6.191407 6.451571 5.870916 - 21 C 5.421453 3.790068 5.778618 5.644603 5.226270 - 22 C 6.210368 3.967250 6.037025 6.919508 6.043481 - 23 C 4.037666 4.613853 4.971136 4.214913 4.797299 - 24 H 6.026469 4.998190 6.730438 6.979219 6.712388 - 25 H 6.914856 4.239665 6.986910 7.280259 6.390510 - 26 H 6.082533 4.799861 6.695318 6.370160 6.124565 - 27 H 5.765800 3.129065 5.662579 5.495383 4.665290 - 28 H 7.116677 4.009100 6.700686 7.552416 6.355349 - 29 H 6.547608 5.003282 6.745123 7.589472 6.972988 - 30 H 5.957935 3.887037 5.547687 6.666939 5.768337 - 31 H 4.530311 4.271739 4.959668 4.043811 4.301066 - 32 H 3.142749 4.995656 4.451232 3.576342 4.721320 - 33 H 4.839871 5.536691 6.028930 5.216756 5.862503 - 34 O 3.238642 5.233535 4.637200 5.144012 5.835155 - 35 O 3.689792 3.972154 3.435049 4.733719 4.619981 - 36 C 4.053068 5.814423 5.147000 6.025087 6.546630 - 37 C 3.810167 5.377182 4.259576 5.489178 5.854525 - 38 C 4.001551 6.237701 5.816442 6.004560 6.887467 - 39 C 4.266750 3.954619 3.138901 4.765895 4.301835 - 40 H 5.018399 5.865504 5.879899 6.797458 6.998584 - 41 H 4.366343 6.868019 5.813765 6.618860 7.426563 - 42 H 4.839845 5.952757 5.040009 6.421580 6.584129 - 43 H 3.241362 5.829162 3.874049 5.078166 5.827786 - 44 H 4.105700 7.161419 6.230698 6.395522 7.577582 - 45 H 5.028193 6.515260 6.627332 6.908571 7.518464 - 46 H 3.874844 6.045161 5.736522 5.620247 6.576103 - 47 H 5.252971 4.630380 4.174121 5.840300 5.231974 - 48 H 3.793662 4.595238 2.646100 4.345666 4.330222 - 49 H 4.549183 3.033397 2.916103 4.475836 3.480519 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.635758 0.000000 - 13 H 4.647081 1.782471 0.000000 - 14 H 4.142553 1.794247 1.783663 0.000000 - 15 H 3.694603 6.097143 6.171223 6.575332 0.000000 - 16 H 3.202025 6.066705 6.519315 6.453720 1.785361 - 17 H 2.570507 6.308952 6.284239 6.315227 1.786238 - 18 O 4.522529 5.619152 5.067590 6.098084 2.583827 - 19 O 3.281639 4.870159 3.829181 4.553666 3.946832 - 20 C 4.912473 6.472351 5.588415 6.628392 3.477452 - 21 C 3.929350 6.187188 5.220929 5.957478 3.671660 - 22 C 5.756071 6.405147 6.017264 7.170641 3.051120 - 23 C 3.136310 5.041694 3.897913 4.205260 4.978337 - 24 H 5.689678 6.618217 5.535968 6.791180 4.462698 - 25 H 5.519546 7.472165 6.662822 7.645508 3.581164 - 26 H 4.671771 6.936878 5.776147 6.518706 4.701260 - 27 H 3.436184 6.497505 5.760577 6.236243 3.148727 - 28 H 6.121945 7.334067 6.987876 8.035041 2.973841 - 29 H 6.560375 6.751216 6.180774 7.532491 4.125276 - 30 H 5.772546 5.973721 5.868975 6.965680 3.008192 - 31 H 2.537990 5.496930 4.620513 4.580040 4.805494 - 32 H 3.181386 4.203845 3.017618 3.192016 5.436514 - 33 H 4.165386 5.876055 4.521358 4.952786 5.806628 - 34 O 5.159553 3.574908 2.583792 4.202324 5.045297 - 35 O 4.772846 3.467899 3.774620 4.739156 3.733996 - 36 C 6.191573 4.013595 3.486725 5.100611 5.458113 - 37 C 5.905284 3.428900 3.626433 4.892060 5.104434 - 38 C 5.918423 4.535296 3.092903 4.765388 6.038927 - 39 C 4.979002 3.798114 4.644832 5.209958 3.829534 - 40 H 6.631794 5.029542 4.464202 6.066218 5.321096 - 41 H 7.038196 4.260565 3.649897 5.343298 6.544962 - 42 H 6.806169 4.338150 4.678053 5.907684 5.553776 - 43 H 5.945554 2.632386 3.159685 4.262576 5.739018 - 44 H 6.658576 4.546304 3.068201 4.794618 7.005714 - 45 H 6.553063 5.513638 4.162440 5.826266 6.149968 - 46 H 5.381289 4.633587 3.023272 4.462594 5.976753 - 47 H 5.990907 4.705915 5.545161 6.221462 4.314501 - 48 H 5.089687 3.110947 4.304565 4.658654 4.672793 - 49 H 4.332627 4.238042 5.051572 5.391700 3.014949 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785181 0.000000 - 18 O 4.187784 3.569476 0.000000 - 19 O 4.871867 3.719200 2.628824 0.000000 - 20 C 5.059930 3.968656 1.431619 2.371510 0.000000 - 21 C 4.875508 3.456581 2.373252 1.430762 1.506422 - 22 C 4.743434 4.485666 1.432692 4.036280 2.389205 - 23 C 5.545483 4.289159 4.044614 1.431303 3.668895 - 24 H 6.049737 5.020297 2.066680 2.729209 1.094840 - 25 H 5.239675 4.101128 2.076334 3.316048 1.092080 - 26 H 5.871662 4.331534 3.318197 2.074886 2.139997 - 27 H 4.168980 2.564520 2.734899 2.067390 2.162565 - 28 H 4.718987 4.416338 2.071091 4.617302 2.681631 - 29 H 5.812962 5.469930 2.079719 4.392484 2.626577 - 30 H 4.482673 4.633123 2.042155 4.512704 3.304255 - 31 H 5.122085 3.753924 4.431305 2.080460 4.087810 - 32 H 5.832655 4.836637 4.524758 2.040751 4.399452 - 33 H 6.509628 5.127309 4.595738 2.067926 3.912586 - 34 O 6.051214 5.709990 3.139815 3.060050 3.714515 - 35 O 4.431310 4.854485 3.084287 4.157184 4.390044 - 36 C 6.508946 6.474195 3.631905 4.346207 4.460693 - 37 C 5.851968 6.215914 3.981785 4.884919 5.135022 - 38 C 7.155669 6.528373 3.824317 3.239679 3.886992 - 39 C 4.053305 4.982511 4.064901 5.202158 5.451201 - 40 H 6.600467 6.506800 3.282847 4.533283 4.060761 - 41 H 7.548648 7.511887 4.664131 5.127845 5.361174 - 42 H 6.331149 6.866066 4.539789 5.827128 5.752606 - 43 H 6.220462 6.658266 4.822623 5.277445 5.929717 - 44 H 8.028099 7.493715 4.861062 4.196206 4.975804 - 45 H 7.475102 6.784522 3.691979 3.608087 3.579363 - 46 H 7.007854 6.169823 3.903813 2.586018 3.712602 - 47 H 4.647884 5.695020 4.529494 6.049015 5.953513 - 48 H 4.616038 5.575064 4.902115 5.606470 6.222514 - 49 H 2.999256 4.095980 3.892072 5.010388 5.251098 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.676063 0.000000 - 23 C 2.390624 5.462171 0.000000 - 24 H 2.159714 2.724703 3.954787 0.000000 - 25 H 2.139005 2.571029 4.505705 1.780563 0.000000 - 26 H 1.092361 4.508110 2.551337 2.426932 2.550135 - 27 H 1.095786 3.985483 2.752866 3.071966 2.428779 - 28 H 3.956908 1.090792 6.003669 3.190641 2.402904 - 29 H 4.055389 1.092904 5.812178 2.507619 2.840579 - 30 H 4.411396 1.087320 5.902369 3.652087 3.588636 - 31 H 2.661325 5.860946 1.092891 4.597082 4.758317 - 32 H 3.305794 5.898122 1.088064 4.588877 5.337869 - 33 H 2.650576 5.964367 1.090404 3.995477 4.679880 - 34 O 4.011262 3.801187 3.983252 3.444875 4.750890 - 35 O 4.854368 3.293887 5.223040 4.650917 5.159185 - 36 C 5.104543 3.759473 5.382385 4.141407 5.361485 - 37 C 5.695564 4.023692 5.886775 5.103796 5.972774 - 38 C 4.096784 4.530472 3.945615 3.285211 4.914817 - 39 C 5.844053 4.125497 6.165775 5.872705 6.089615 - 40 H 4.995122 3.080832 5.735382 3.660302 4.824358 - 41 H 5.961205 4.759984 6.020988 4.895053 6.275446 - 42 H 6.497927 4.236772 6.908119 5.699935 6.475197 - 43 H 6.279881 5.037996 6.066255 5.911920 6.833308 - 44 H 5.146153 5.475191 4.698980 4.332109 5.994357 - 45 H 4.104037 4.173944 4.493782 2.748796 4.486057 - 46 H 3.539322 4.881888 3.022542 3.214881 4.758333 - 47 H 6.557337 4.235686 7.113937 6.324006 6.485969 - 48 H 6.447496 5.112114 6.381040 6.595795 6.952704 - 49 H 5.520443 4.075272 5.937147 5.858711 5.787914 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779916 0.000000 - 28 H 4.727716 4.060286 0.000000 - 29 H 4.713190 4.589165 1.785414 0.000000 - 30 H 5.342111 4.636658 1.783332 1.786096 0.000000 - 31 H 2.856340 2.574738 6.260403 6.364420 6.278431 - 32 H 3.562365 3.691801 6.570657 6.221960 6.182966 - 33 H 2.345143 3.182097 6.472934 6.166090 6.537016 - 34 O 4.645078 4.777097 4.848584 3.721716 3.805171 - 35 O 5.838346 5.139364 4.203105 3.750635 2.606407 - 36 C 5.798011 5.818075 4.848658 3.525128 3.495451 - 37 C 6.560375 6.180243 5.042111 4.118074 3.379978 - 38 C 4.402969 5.060376 5.510805 4.204203 4.801569 - 39 C 6.891562 5.907927 4.827650 4.754715 3.230896 - 40 H 5.661881 5.728498 4.137207 2.627188 2.928650 - 41 H 6.548293 6.748287 5.842122 4.381868 4.513178 - 42 H 7.375889 6.956496 5.183793 4.255271 3.444047 - 43 H 7.124182 6.738472 6.047782 5.175471 4.395420 - 44 H 5.396354 6.100960 6.490822 5.083031 5.640661 - 45 H 4.319432 5.131429 5.094081 3.627131 4.598582 - 46 H 3.703864 4.505379 5.767180 4.695435 5.266353 - 47 H 7.601949 6.637700 4.863662 4.787893 3.199700 - 48 H 7.463285 6.530197 5.867748 5.678768 4.263916 - 49 H 6.602685 5.390835 4.594779 4.901327 3.270867 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.785371 0.000000 - 33 H 1.784710 1.785709 0.000000 - 34 O 4.852865 3.729876 4.467787 0.000000 - 35 O 5.675992 5.037039 6.057145 2.602779 0.000000 - 36 C 6.198939 5.134665 5.880417 1.436617 2.355814 - 37 C 6.524000 5.556043 6.595818 2.392032 1.424422 - 38 C 4.977472 3.753082 4.075017 1.434068 4.022046 - 39 C 6.430717 5.948482 7.103111 3.978443 1.416896 - 40 H 6.532628 5.681885 6.156608 2.064468 2.734444 - 41 H 6.916394 5.658760 6.420690 2.080361 3.298036 - 42 H 7.525038 6.627948 7.601959 3.332587 2.076295 - 43 H 6.689667 5.549212 6.812837 2.801754 2.051616 - 44 H 5.752432 4.313670 4.776190 2.072789 4.579445 - 45 H 5.499781 4.525650 4.495380 2.080569 4.410687 - 46 H 4.097377 2.868764 3.036764 2.044383 4.496686 - 47 H 7.405100 6.946586 8.009523 4.602116 2.068673 - 48 H 6.651117 5.984886 7.345364 4.229829 2.018475 - 49 H 6.027106 5.834505 6.925534 4.463062 2.033669 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.512479 0.000000 - 38 C 2.399166 3.690971 0.000000 - 39 C 3.644856 2.348459 5.409456 0.000000 - 40 H 1.093899 2.165791 2.747099 3.998311 0.000000 - 41 H 1.092070 2.142288 2.564012 4.467152 1.778474 - 42 H 2.148747 1.092694 4.525959 2.572353 2.425482 - 43 H 2.196575 1.098440 4.035082 2.612757 3.095569 - 44 H 2.681185 3.949539 1.091505 5.909820 3.206940 - 45 H 2.646949 4.087112 1.093019 5.827424 2.547035 - 46 H 3.314700 4.428272 1.088662 5.832202 3.674621 - 47 H 3.960563 2.633374 6.001625 1.091099 4.125256 - 48 H 3.942612 2.537174 5.645807 1.092723 4.532967 - 49 H 4.388636 3.275421 5.856499 1.086248 4.654217 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.571386 0.000000 - 43 H 2.457875 1.771610 0.000000 - 44 H 2.387273 4.731995 4.083034 0.000000 - 45 H 2.836024 4.745813 4.646801 1.786507 0.000000 - 46 H 3.583800 5.359634 4.690956 1.786226 1.786038 - 47 H 4.716837 2.381055 3.040947 6.469661 6.282273 - 48 H 4.585543 2.850868 2.313890 5.989267 6.223603 - 49 H 5.309687 3.581398 3.569462 6.485686 6.259377 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.552736 0.000000 - 48 H 6.044129 1.800866 0.000000 - 49 H 6.118134 1.785048 1.792644 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3658179 0.3640439 0.3179304 - Leave Link 202 at Wed May 18 22:02:22 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.9979823070 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2899 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.37D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 6.80% - GePol: Cavity surface area = 367.747 Ang**2 - GePol: Cavity volume = 455.541 Ang**3 - Leave Link 301 at Wed May 18 22:02:22 2022, MaxMem= 6039797760 cpu: 2.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51005 LenP2D= 108322. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:02:23 2022, MaxMem= 6039797760 cpu: 40.2 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:02:23 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.035599 0.032520 -0.002512 - Rot= 1.000000 0.000027 0.000051 0.000254 Ang= 0.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87323709356 - Leave Link 401 at Wed May 18 22:02:27 2022, MaxMem= 6039797760 cpu: 110.8 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25212603. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. - Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1322 29. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. - Iteration 1 A^-1*A deviation from orthogonality is 5.27D-15 for 2807 2788. - E= -1126.64005720218 - DIIS: error= 6.81D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64005720218 IErMin= 1 ErrMin= 6.81D-04 - ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-04 BMatP= 9.01D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.81D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.699 Goal= None Shift= 0.000 - RMSDP=5.13D-05 MaxDP=2.55D-03 OVMax= 4.66D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.13D-05 CP: 1.00D+00 - E= -1126.64104092940 Delta-E= -0.000983727219 Rises=F Damp=F - DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64104092940 IErMin= 2 ErrMin= 1.71D-04 - ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 9.01D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 - Coeff-Com: -0.494D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.493D-01 0.105D+01 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=7.68D-04 DE=-9.84D-04 OVMax= 1.86D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.08D-05 CP: 1.00D+00 1.15D+00 - E= -1126.64110308087 Delta-E= -0.000062151471 Rises=F Damp=F - DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64110308087 IErMin= 3 ErrMin= 1.59D-04 - ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 5.00D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 - Coeff-Com: -0.708D-01 0.463D+00 0.608D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.707D-01 0.462D+00 0.609D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.92D-06 MaxDP=5.46D-04 DE=-6.22D-05 OVMax= 6.56D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.34D-06 CP: 1.00D+00 1.19D+00 9.25D-01 - E= -1126.64112495367 Delta-E= -0.000021872805 Rises=F Damp=F - DIIS: error= 3.72D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64112495367 IErMin= 4 ErrMin= 3.72D-05 - ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.92D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-01-0.286D-01 0.149D+00 0.890D+00 - Coeff: -0.105D-01-0.286D-01 0.149D+00 0.890D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.21D-06 MaxDP=1.40D-04 DE=-2.19D-05 OVMax= 3.29D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.36D-06 CP: 1.00D+00 1.20D+00 1.05D+00 1.18D+00 - E= -1126.64112688636 Delta-E= -0.000001932686 Rises=F Damp=F - DIIS: error= 7.89D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64112688636 IErMin= 5 ErrMin= 7.89D-06 - ErrMax= 7.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 1.64D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D-02-0.567D-01-0.108D-01 0.285D+00 0.779D+00 - Coeff: 0.388D-02-0.567D-01-0.108D-01 0.285D+00 0.779D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.63D-07 MaxDP=6.77D-05 DE=-1.93D-06 OVMax= 1.07D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.68D-07 CP: 1.00D+00 1.21D+00 1.09D+00 1.28D+00 1.10D+00 - E= -1126.64112710579 Delta-E= -0.000000219434 Rises=F Damp=F - DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64112710579 IErMin= 6 ErrMin= 2.54D-06 - ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.81D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.178D-02-0.118D-01-0.141D-01-0.279D-02 0.169D+00 0.858D+00 - Coeff: 0.178D-02-0.118D-01-0.141D-01-0.279D-02 0.169D+00 0.858D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.98D-07 MaxDP=1.65D-05 DE=-2.19D-07 OVMax= 4.02D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.35D-07 CP: 1.00D+00 1.21D+00 1.10D+00 1.31D+00 1.22D+00 - CP: 1.20D+00 - E= -1126.64112712245 Delta-E= -0.000000016652 Rises=F Damp=F - DIIS: error= 9.40D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64112712245 IErMin= 7 ErrMin= 9.40D-07 - ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 1.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D-03 0.368D-02-0.225D-03-0.238D-01-0.587D-01 0.859D-01 - Coeff-Com: 0.993D+00 - Coeff: -0.146D-03 0.368D-02-0.225D-03-0.238D-01-0.587D-01 0.859D-01 - Coeff: 0.993D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.17D-07 MaxDP=6.32D-06 DE=-1.67D-08 OVMax= 1.76D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.12D-08 CP: 1.00D+00 1.21D+00 1.11D+00 1.32D+00 1.26D+00 - CP: 1.34D+00 1.18D+00 - E= -1126.64112712403 Delta-E= -0.000000001581 Rises=F Damp=F - DIIS: error= 3.45D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64112712403 IErMin= 8 ErrMin= 3.45D-07 - ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 7.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.191D-03 0.241D-02 0.101D-02-0.945D-02-0.380D-01-0.301D-01 - Coeff-Com: 0.424D+00 0.650D+00 - Coeff: -0.191D-03 0.241D-02 0.101D-02-0.945D-02-0.380D-01-0.301D-01 - Coeff: 0.424D+00 0.650D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.31D-08 MaxDP=1.34D-06 DE=-1.58D-09 OVMax= 3.66D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.32D-08 CP: 1.00D+00 1.21D+00 1.11D+00 1.33D+00 1.27D+00 - CP: 1.36D+00 1.26D+00 1.08D+00 - E= -1126.64112712419 Delta-E= -0.000000000163 Rises=F Damp=F - DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64112712419 IErMin= 9 ErrMin= 1.05D-07 - ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.376D-04 0.186D-03 0.410D-03 0.949D-03-0.347D-02-0.266D-01 - Coeff-Com: -0.155D-01 0.195D+00 0.849D+00 - Coeff: -0.376D-04 0.186D-03 0.410D-03 0.949D-03-0.347D-02-0.266D-01 - Coeff: -0.155D-01 0.195D+00 0.849D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.99D-09 MaxDP=7.59D-07 DE=-1.63D-10 OVMax= 1.88D-06 - - Error on total polarization charges = 0.03832 - SCF Done: E(RwB97X) = -1126.64112712 A.U. after 9 cycles - NFock= 9 Conv=0.10D-07 -V/T= 2.0042 - KE= 1.121900920403D+03 PE=-6.683648640506D+03 EE= 2.394108610672D+03 - Leave Link 502 at Wed May 18 22:08:47 2022, MaxMem= 6039797760 cpu: 10582.4 elap: 379.8 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51005 LenP2D= 108322. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 201 - Leave Link 701 at Wed May 18 22:08:52 2022, MaxMem= 6039797760 cpu: 135.1 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 22:08:52 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:12:06 2022, MaxMem= 6039797760 cpu: 5417.9 elap: 193.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45083514D+02 1.59073944D+02 8.86644562D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000782646 -0.000579122 0.000409613 - 2 8 0.002013278 0.000901522 0.003251876 - 3 8 0.000023606 0.000404270 0.001210733 - 4 6 -0.003482369 -0.002567579 0.009674656 - 5 6 0.000713282 -0.000844343 0.000137786 - 6 6 -0.001438597 -0.001888207 -0.002841250 - 7 6 -0.000694430 0.000700034 -0.000290371 - 8 1 0.005054961 0.003624565 -0.010099630 - 9 1 -0.000213999 -0.000258640 -0.000092060 - 10 1 -0.000169535 -0.000137321 -0.000093010 - 11 1 0.000552617 -0.000455848 -0.000145853 - 12 1 -0.001399361 0.000811836 0.000570736 - 13 1 -0.001031900 0.000147707 -0.000816276 - 14 1 0.000495257 0.000304385 -0.000461188 - 15 1 -0.000640924 0.000567112 0.000027248 - 16 1 -0.000144561 -0.000228236 -0.000047727 - 17 1 0.000175743 -0.000054288 0.000195992 - 18 8 0.000018422 -0.000559112 -0.000264131 - 19 8 0.000371531 -0.000491184 -0.000234662 - 20 6 -0.000230684 0.000120601 -0.000167957 - 21 6 0.000448930 0.000591875 0.000238478 - 22 6 -0.000555706 0.000037034 0.000162061 - 23 6 -0.000250250 0.000186152 -0.000295961 - 24 1 -0.000036817 0.000241749 -0.000247558 - 25 1 0.000068550 0.000054242 -0.000057405 - 26 1 0.000016718 -0.000125961 -0.000162082 - 27 1 -0.000518716 -0.000368756 -0.000352518 - 28 1 0.000136588 -0.000048870 0.000099564 - 29 1 -0.000054790 0.000041251 0.000122798 - 30 1 -0.000110845 0.000046388 -0.000007920 - 31 1 -0.000037575 -0.000078443 -0.000198890 - 32 1 0.000306437 -0.000268191 0.000661640 - 33 1 -0.000026618 -0.000008096 0.000030110 - 34 8 0.001080986 0.000052381 -0.002389353 - 35 8 0.002809758 -0.007693722 0.003981425 - 36 6 -0.003628383 0.001489457 -0.001635617 - 37 6 -0.004383331 -0.002059332 0.003009834 - 38 6 0.000850259 -0.000474400 -0.000654392 - 39 6 -0.000871733 0.007120801 -0.001421598 - 40 1 0.000242556 0.000350267 -0.000485104 - 41 1 -0.000290462 -0.000319212 0.000842542 - 42 1 0.000590287 -0.000866219 0.001066728 - 43 1 -0.001655902 -0.004007693 0.002022624 - 44 1 0.000399334 0.000238503 0.000210501 - 45 1 -0.000119257 0.000477586 0.000253569 - 46 1 0.000624433 -0.000060342 -0.000761280 - 47 1 -0.000865952 0.000263289 -0.000597034 - 48 1 0.006082597 0.004978153 -0.003123267 - 49 1 0.000559214 0.000691956 -0.000236419 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010099630 RMS 0.002010692 - Leave Link 716 at Wed May 18 22:12:06 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.014348686 RMS 0.001649287 - Search for a local minimum. - Step number 21 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .16493D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 1 5 4 - 10 9 12 11 13 - 14 17 18 19 16 - 21 20 - ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 - ITU= 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00000 0.00002 0.00038 0.00066 - Eigenvalues --- 0.00178 0.00244 0.00294 0.00369 0.00436 - Eigenvalues --- 0.00510 0.00622 0.00721 0.00844 0.00869 - Eigenvalues --- 0.01136 0.01489 0.01574 0.01856 0.02397 - Eigenvalues --- 0.02448 0.02843 0.02887 0.03259 0.03544 - Eigenvalues --- 0.03601 0.03985 0.04220 0.04336 0.04553 - Eigenvalues --- 0.04689 0.04700 0.05104 0.05270 0.05364 - Eigenvalues --- 0.05449 0.05591 0.05788 0.06138 0.06188 - Eigenvalues --- 0.06216 0.06239 0.06288 0.06294 0.06340 - Eigenvalues --- 0.06390 0.06413 0.06499 0.06598 0.06669 - Eigenvalues --- 0.07008 0.07270 0.07722 0.07923 0.08124 - Eigenvalues --- 0.08239 0.08339 0.08616 0.08849 0.08966 - Eigenvalues --- 0.09639 0.10135 0.10554 0.11375 0.11669 - Eigenvalues --- 0.11947 0.12129 0.12374 0.12889 0.13403 - Eigenvalues --- 0.13432 0.13482 0.13601 0.13913 0.15549 - Eigenvalues --- 0.16344 0.17329 0.17698 0.18114 0.18341 - Eigenvalues --- 0.18654 0.18743 0.19107 0.19118 0.19275 - Eigenvalues --- 0.19485 0.19777 0.19926 0.20696 0.21660 - Eigenvalues --- 0.22756 0.24407 0.26235 0.27417 0.27792 - Eigenvalues --- 0.28109 0.28583 0.29591 0.30796 0.31372 - Eigenvalues --- 0.31875 0.32057 0.32521 0.33275 0.33828 - Eigenvalues --- 0.33986 0.34034 0.34064 0.34119 0.34257 - Eigenvalues --- 0.34316 0.34351 0.34400 0.34435 0.34500 - Eigenvalues --- 0.34580 0.34586 0.34637 0.34748 0.34853 - Eigenvalues --- 0.35081 0.35223 0.35456 0.35633 0.35702 - Eigenvalues --- 0.35721 0.35920 0.35992 0.36135 0.36343 - Eigenvalues --- 0.36556 0.37343 0.37715 0.38071 0.38431 - Eigenvalues --- 0.46968 1.17695 4.78469 6.83377 12.38474 - Eigenvalues --- 61.65314 - RFO step: Lambda=-2.66899593D-03 EMin= 2.75413581D-09 - Quartic linear search produced a step of -0.85992. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.097 - Iteration 1 RMS(Cart)= 0.01995877 RMS(Int)= 0.00025954 - Iteration 2 RMS(Cart)= 0.00029278 RMS(Int)= 0.00002020 - Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002020 - ITry= 1 IFail=0 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96662 0.00085 0.00644 -0.00885 -0.00240 3.96422 - R2 3.95601 0.00045 -0.00174 -0.01044 -0.01219 3.94382 - R3 3.97348 -0.00034 -0.00007 0.00145 0.00138 3.97486 - R4 3.95958 -0.00002 -0.00005 0.00043 0.00037 3.95995 - R5 3.95503 0.00003 -0.00560 -0.00839 -0.01402 3.94101 - R6 3.94354 0.00144 0.01473 0.00982 0.02456 3.96810 - R7 2.70189 0.00085 0.00144 -0.00134 0.00011 2.70200 - R8 2.69401 0.00486 0.00837 0.00335 0.01172 2.70573 - R9 2.70786 -0.00175 -0.00329 -0.00222 -0.00552 2.70234 - R10 2.70966 -0.00127 -0.00197 -0.00306 -0.00503 2.70463 - R11 2.84703 0.00012 0.00130 -0.00080 0.00050 2.84753 - R12 2.03514 0.01184 0.02444 0.02100 0.04544 2.08058 - R13 2.06476 -0.00005 -0.00043 0.00001 -0.00042 2.06434 - R14 2.06407 -0.00022 -0.00044 -0.00005 -0.00049 2.06358 - R15 2.06905 -0.00031 -0.00081 -0.00030 -0.00111 2.06794 - R16 2.06809 -0.00075 -0.00399 -0.00663 -0.01062 2.05748 - R17 2.05362 0.00033 0.00080 -0.00029 0.00051 2.05413 - R18 2.06174 -0.00029 -0.00025 -0.00052 -0.00077 2.06097 - R19 2.05650 -0.00080 -0.00068 -0.00080 -0.00147 2.05503 - R20 2.06215 -0.00025 -0.00057 -0.00017 -0.00074 2.06141 - R21 2.06368 0.00018 0.00035 0.00017 0.00052 2.06420 - R22 2.70537 -0.00069 -0.00008 -0.00071 -0.00079 2.70458 - R23 2.70739 -0.00064 -0.00039 -0.00239 -0.00278 2.70461 - R24 2.70375 -0.00039 -0.00110 -0.00118 -0.00227 2.70147 - R25 2.70477 0.00001 0.00012 0.00019 0.00031 2.70508 - R26 2.84673 -0.00033 -0.00001 -0.00110 -0.00110 2.84563 - R27 2.06895 -0.00010 -0.00015 -0.00063 -0.00078 2.06817 - R28 2.06373 0.00001 -0.00024 0.00016 -0.00008 2.06365 - R29 2.06426 -0.00006 0.00011 -0.00029 -0.00018 2.06409 - R30 2.07074 -0.00072 -0.00080 -0.00122 -0.00202 2.06871 - R31 2.06130 0.00019 0.00014 0.00040 0.00054 2.06184 - R32 2.06529 -0.00007 -0.00007 0.00007 -0.00000 2.06529 - R33 2.05474 0.00001 -0.00001 -0.00054 -0.00055 2.05419 - R34 2.06527 -0.00021 -0.00046 0.00014 -0.00032 2.06495 - R35 2.05614 -0.00074 -0.00110 -0.00104 -0.00214 2.05400 - R36 2.06056 0.00005 0.00036 -0.00018 0.00017 2.06074 - R37 2.71481 -0.00474 -0.00828 0.00221 -0.00609 2.70872 - R38 2.71000 -0.00168 -0.00153 -0.00228 -0.00381 2.70619 - R39 2.69177 0.00475 0.00909 -0.00330 0.00583 2.69760 - R40 2.67755 0.01435 0.02448 -0.00567 0.01882 2.69636 - R41 2.85817 -0.00370 -0.00720 0.00407 -0.00312 2.85505 - R42 2.06717 -0.00019 0.00069 -0.00001 0.00068 2.06785 - R43 2.06371 -0.00021 -0.00008 -0.00042 -0.00050 2.06321 - R44 2.06489 -0.00013 -0.00042 -0.00046 -0.00088 2.06401 - R45 2.07575 -0.00250 -0.00643 0.00111 -0.00532 2.07043 - R46 2.06265 -0.00047 -0.00014 -0.00106 -0.00120 2.06144 - R47 2.06551 -0.00042 -0.00041 -0.00099 -0.00140 2.06411 - R48 2.05727 -0.00091 -0.00146 -0.00141 -0.00287 2.05440 - R49 2.06188 -0.00030 -0.00042 -0.00010 -0.00052 2.06136 - R50 2.06495 0.00091 0.00208 -0.00249 -0.00041 2.06453 - R51 2.05271 0.00040 0.00127 0.00076 0.00203 2.05474 - A1 1.35267 -0.00020 0.00160 0.00701 0.00863 1.36130 - A2 1.62500 0.00034 0.00046 0.00029 0.00076 1.62576 - A3 1.64420 0.00011 0.00171 -0.00420 -0.00251 1.64169 - A4 1.67747 0.00003 0.00323 0.00197 0.00524 1.68272 - A5 1.62245 0.00035 0.00062 0.00688 0.00748 1.62993 - A6 1.68615 0.00001 -0.00011 -0.00081 -0.00093 1.68522 - A7 1.63468 0.00037 0.00195 -0.00812 -0.00618 1.62849 - A8 1.35336 -0.00009 0.00025 -0.00126 -0.00100 1.35236 - A9 1.69117 -0.00046 -0.00558 -0.00885 -0.01441 1.67676 - A10 1.65484 -0.00026 -0.00409 -0.00476 -0.00878 1.64606 - A11 1.63849 -0.00103 -0.01030 0.00555 -0.00475 1.63374 - A12 1.34441 0.00070 0.00851 0.00369 0.01219 1.35660 - A13 1.99422 -0.00043 -0.00381 -0.00725 -0.01104 1.98318 - A14 2.19504 0.00032 0.00571 -0.00086 0.00481 2.19985 - A15 1.96233 0.00014 -0.00029 0.00264 0.00236 1.96469 - A16 1.97890 0.00038 -0.00059 -0.00515 -0.00575 1.97315 - A17 2.22411 0.00068 0.00023 0.00414 0.00437 2.22848 - A18 1.97804 -0.00102 -0.00008 0.00018 0.00011 1.97815 - A19 1.88564 -0.00013 0.00092 0.00329 0.00421 1.88985 - A20 1.89555 0.00058 0.00144 0.00061 0.00206 1.89761 - A21 1.91898 -0.00040 -0.00126 -0.00043 -0.00169 1.91729 - A22 1.94431 -0.00024 -0.00070 -0.00472 -0.00542 1.93889 - A23 1.91488 0.00023 0.00000 0.00340 0.00339 1.91827 - A24 1.90433 -0.00005 -0.00040 -0.00212 -0.00253 1.90180 - A25 1.87879 0.00022 0.00208 0.00021 0.00229 1.88108 - A26 1.91826 0.00007 -0.00045 0.00060 0.00015 1.91841 - A27 1.90743 -0.00054 -0.00183 -0.00201 -0.00385 1.90358 - A28 1.91393 -0.00040 0.00001 -0.00190 -0.00188 1.91205 - A29 1.94712 0.00057 0.00013 0.00297 0.00311 1.95023 - A30 1.89828 0.00007 0.00005 0.00011 0.00015 1.89843 - A31 1.91634 0.00128 0.00236 -0.01644 -0.01411 1.90223 - A32 1.86867 0.00205 0.00409 0.00675 0.01087 1.87954 - A33 1.91901 -0.00078 -0.00392 -0.00051 -0.00450 1.91451 - A34 1.91316 -0.00075 0.00531 0.00882 0.01419 1.92736 - A35 1.92635 -0.00124 -0.00609 -0.00140 -0.00763 1.91873 - A36 1.91946 -0.00047 -0.00146 0.00298 0.00152 1.92098 - A37 1.87786 -0.00059 -0.00123 -0.00385 -0.00508 1.87278 - A38 1.90979 -0.00005 0.00088 0.00043 0.00130 1.91109 - A39 1.92110 0.00041 -0.00014 0.00302 0.00288 1.92398 - A40 1.91989 0.00019 0.00038 0.00004 0.00042 1.92032 - A41 1.92024 0.00005 0.00032 -0.00048 -0.00015 1.92009 - A42 1.91465 -0.00001 -0.00022 0.00078 0.00056 1.91520 - A43 1.98791 -0.00001 -0.00088 0.00019 -0.00070 1.98721 - A44 2.22572 0.00018 0.00104 0.00535 0.00640 2.23212 - A45 1.97310 -0.00021 -0.00033 -0.00363 -0.00396 1.96914 - A46 1.97376 -0.00001 0.00023 0.00070 0.00091 1.97468 - A47 2.22091 0.00044 0.00106 -0.00065 0.00042 2.22133 - A48 1.97728 -0.00039 -0.00074 -0.00002 -0.00076 1.97652 - A49 1.88023 0.00027 0.00118 0.00009 0.00127 1.88151 - A50 1.90321 -0.00022 -0.00046 0.00009 -0.00037 1.90284 - A51 1.91970 -0.00013 -0.00009 -0.00073 -0.00082 1.91889 - A52 1.94195 -0.00009 -0.00073 0.00032 -0.00041 1.94155 - A53 1.91600 0.00003 0.00022 0.00016 0.00038 1.91638 - A54 1.90266 0.00013 -0.00012 0.00005 -0.00007 1.90259 - A55 1.87901 -0.00016 -0.00058 -0.00107 -0.00164 1.87737 - A56 1.91841 0.00004 -0.00005 -0.00033 -0.00039 1.91802 - A57 1.90424 -0.00000 0.00023 0.00012 0.00035 1.90459 - A58 1.91708 -0.00015 -0.00037 -0.00081 -0.00117 1.91591 - A59 1.94495 0.00023 0.00078 0.00132 0.00210 1.94705 - A60 1.90007 0.00004 -0.00003 0.00075 0.00072 1.90079 - A61 1.91238 0.00004 0.00004 0.00017 0.00021 1.91258 - A62 1.92228 -0.00013 0.00026 -0.00122 -0.00096 1.92132 - A63 1.87577 -0.00013 -0.00024 -0.00003 -0.00027 1.87550 - A64 1.91450 0.00003 0.00007 -0.00034 -0.00027 1.91423 - A65 1.91846 0.00008 -0.00013 0.00076 0.00063 1.91910 - A66 1.92012 0.00011 -0.00001 0.00068 0.00066 1.92078 - A67 1.92506 -0.00010 0.00052 -0.00087 -0.00034 1.92471 - A68 1.87473 0.00030 0.00001 0.00062 0.00064 1.87537 - A69 1.91004 -0.00002 -0.00022 0.00070 0.00048 1.91051 - A70 1.91800 -0.00010 0.00003 -0.00050 -0.00047 1.91753 - A71 1.91390 0.00004 -0.00006 0.00019 0.00013 1.91403 - A72 1.92180 -0.00012 -0.00029 -0.00014 -0.00042 1.92138 - A73 1.97362 0.00222 0.00057 -0.00184 -0.00129 1.97233 - A74 2.21590 -0.00058 0.00391 -0.00066 0.00328 2.21918 - A75 1.97898 -0.00171 -0.00454 0.00217 -0.00237 1.97661 - A76 2.03154 -0.00540 -0.02510 -0.00614 -0.03122 2.00032 - A77 2.19119 0.00065 0.01187 0.00622 0.01807 2.20926 - A78 1.94586 0.00482 0.01761 0.00104 0.01864 1.96449 - A79 1.89161 -0.00179 -0.00431 0.00063 -0.00367 1.88794 - A80 1.89511 0.00098 0.00522 -0.00161 0.00361 1.89872 - A81 1.91926 -0.00002 -0.00162 0.00056 -0.00107 1.91819 - A82 1.94399 -0.00043 0.00074 0.00205 0.00277 1.94677 - A83 1.91321 0.00155 0.00050 -0.00098 -0.00047 1.91275 - A84 1.90059 -0.00030 -0.00054 -0.00064 -0.00118 1.89941 - A85 1.86108 0.00448 0.01778 0.00172 0.01951 1.88059 - A86 1.92786 -0.00180 -0.00734 0.00319 -0.00419 1.92367 - A87 1.88717 0.00062 0.00748 -0.00367 0.00379 1.89095 - A88 1.92149 -0.00155 -0.00567 0.00100 -0.00472 1.91676 - A89 1.98287 -0.00377 -0.02524 0.00139 -0.02383 1.95904 - A90 1.88331 0.00197 0.01293 -0.00349 0.00947 1.89278 - A91 1.91232 -0.00014 -0.00125 -0.00048 -0.00173 1.91059 - A92 1.92167 0.00016 -0.00035 0.00197 0.00163 1.92329 - A93 1.87584 -0.00067 0.00098 -0.00206 -0.00108 1.87475 - A94 1.91516 0.00025 0.00002 0.00080 0.00082 1.91598 - A95 1.92040 0.00033 0.00014 0.00016 0.00030 1.92070 - A96 1.91812 0.00005 0.00047 -0.00043 0.00003 1.91815 - A97 1.92807 -0.00251 -0.01193 -0.00052 -0.01244 1.91563 - A98 1.85646 0.01294 0.05307 -0.00444 0.04865 1.90512 - A99 1.88395 -0.00035 -0.00840 -0.00066 -0.00904 1.87491 - A100 1.93913 -0.00497 -0.01881 0.00319 -0.01560 1.92353 - A101 1.92221 -0.00053 -0.00144 -0.00159 -0.00303 1.91918 - A102 1.93229 -0.00410 -0.01138 0.00386 -0.00748 1.92481 - A103 2.97512 0.00014 0.00222 0.01389 0.01611 2.99123 - A104 2.99687 -0.00009 0.00331 0.00281 0.00612 3.00299 - A105 3.30247 0.00038 0.00369 0.00227 0.00600 3.30847 - A106 2.95870 0.00028 0.00099 0.00069 0.00167 2.96037 - A107 2.96338 0.00107 0.01037 -0.00467 0.00570 2.96908 - A108 3.28987 0.00028 0.00130 -0.00878 -0.00744 3.28243 - D1 0.18952 0.00009 -0.00098 -0.00165 -0.00263 0.18689 - D2 2.75854 0.00017 0.00177 -0.01194 -0.01016 2.74838 - D3 1.86656 0.00002 -0.00114 -0.00233 -0.00346 1.86310 - D4 -1.84761 0.00009 0.00161 -0.01262 -0.01100 -1.85861 - D5 -2.77385 -0.00098 -0.01135 0.00302 -0.00833 -2.78218 - D6 -0.20484 -0.00091 -0.00860 -0.00727 -0.01586 -0.22070 - D7 -1.42331 -0.00026 -0.00244 0.00645 0.00397 -1.41934 - D8 1.14570 -0.00019 0.00031 -0.00384 -0.00356 1.14214 - D9 0.29608 0.00009 0.00033 0.00140 0.00174 0.29782 - D10 2.93104 -0.00014 -0.00074 -0.00088 -0.00162 2.92943 - D11 -2.66261 -0.00019 -0.00066 0.00071 0.00007 -2.66254 - D12 -0.02765 -0.00041 -0.00173 -0.00157 -0.00329 -0.03094 - D13 -1.30490 -0.00024 -0.00034 0.00016 -0.00018 -1.30507 - D14 1.33006 -0.00047 -0.00141 -0.00213 -0.00353 1.32653 - D15 1.96212 0.00003 0.00329 0.00548 0.00877 1.97089 - D16 -1.68610 -0.00019 0.00223 0.00320 0.00541 -1.68069 - D17 1.87591 -0.00027 -0.00117 -0.00352 -0.00469 1.87122 - D18 -1.75998 -0.00042 -0.00174 -0.00016 -0.00188 -1.76185 - D19 0.19830 -0.00020 -0.00094 -0.00116 -0.00209 0.19622 - D20 2.84560 -0.00035 -0.00150 0.00220 0.00073 2.84633 - D21 -1.41556 0.00077 0.00844 -0.00865 -0.00021 -1.41578 - D22 1.23174 0.00062 0.00788 -0.00529 0.00260 1.23434 - D23 -2.76792 0.00012 0.00060 -0.01135 -0.01081 -2.77873 - D24 -0.12062 -0.00003 0.00003 -0.00799 -0.00800 -0.12862 - D25 -2.65856 0.00002 -0.00160 -0.01206 -0.01367 -2.67223 - D26 -0.04440 -0.00002 -0.00065 -0.01195 -0.01260 -0.05701 - D27 -1.30126 -0.00015 0.00006 -0.00499 -0.00493 -1.30619 - D28 1.31289 -0.00019 0.00101 -0.00488 -0.00386 1.30903 - D29 0.29717 0.00020 0.00075 0.00213 0.00287 0.30004 - D30 2.91132 0.00016 0.00170 0.00224 0.00393 2.91526 - D31 1.97646 -0.00005 -0.00273 -0.00819 -0.01092 1.96554 - D32 -1.69257 -0.00009 -0.00178 -0.00809 -0.00986 -1.70242 - D33 1.97404 0.00015 0.00434 0.00391 0.00824 1.98228 - D34 -1.70178 -0.00038 0.00270 0.00381 0.00649 -1.69528 - D35 -1.31925 0.00020 0.00305 0.00328 0.00636 -1.31289 - D36 1.28812 -0.00033 0.00141 0.00318 0.00461 1.29273 - D37 -2.67888 0.00042 0.00411 0.00433 0.00846 -2.67042 - D38 -0.07152 -0.00010 0.00247 0.00423 0.00672 -0.06480 - D39 0.31049 0.00010 0.00095 0.00075 0.00169 0.31218 - D40 2.91786 -0.00042 -0.00069 0.00064 -0.00006 2.91780 - D41 -1.45244 -0.00098 -0.00456 0.00436 -0.00020 -1.45263 - D42 1.14838 0.00041 0.00899 0.00674 0.01569 1.16407 - D43 -2.81040 -0.00081 -0.00650 -0.00200 -0.00847 -2.81887 - D44 -0.20958 0.00058 0.00705 0.00037 0.00742 -0.20216 - D45 1.84465 -0.00117 -0.00701 -0.00788 -0.01490 1.82975 - D46 -1.83772 0.00021 0.00655 -0.00550 0.00099 -1.83672 - D47 0.16940 -0.00081 -0.00268 -0.00006 -0.00272 0.16668 - D48 2.77022 0.00058 0.01087 0.00232 0.01317 2.78339 - D49 -0.60539 0.00001 0.00177 0.00027 0.00204 -0.60336 - D50 1.50590 -0.00001 0.00230 -0.00313 -0.00081 1.50508 - D51 -2.69475 0.00005 0.00194 -0.00559 -0.00364 -2.69840 - D52 3.03186 -0.00014 -0.00282 0.00982 0.00697 3.03883 - D53 -1.14003 -0.00016 -0.00228 0.00643 0.00412 -1.13591 - D54 0.94250 -0.00010 -0.00265 0.00396 0.00130 0.94380 - D55 -1.47737 -0.00082 -0.01056 -0.01466 -0.02512 -1.50248 - D56 0.59838 0.00018 -0.00045 -0.00921 -0.00967 0.58870 - D57 2.68315 0.00039 -0.00199 -0.00193 -0.00395 2.67920 - D58 1.10044 -0.00091 -0.00886 -0.02750 -0.03630 1.06414 - D59 -3.10701 0.00009 0.00125 -0.02206 -0.02086 -3.12786 - D60 -1.02223 0.00030 -0.00028 -0.01478 -0.01513 -1.03736 - D61 -0.69495 -0.00030 -0.00050 -0.00125 -0.00173 -0.69668 - D62 -2.77864 0.00001 -0.00149 0.00057 -0.00091 -2.77955 - D63 1.42259 0.00021 -0.00016 0.00131 0.00115 1.42375 - D64 2.87968 -0.00055 0.00030 -0.00077 -0.00048 2.87921 - D65 0.79599 -0.00025 -0.00069 0.00105 0.00035 0.79633 - D66 -1.28596 -0.00005 0.00064 0.00178 0.00241 -1.28355 - D67 0.48477 -0.00006 0.00064 0.00101 0.00165 0.48641 - D68 2.57028 -0.00021 0.00087 -0.00095 -0.00008 2.57021 - D69 -1.60762 -0.00000 0.00107 0.00217 0.00325 -1.60437 - D70 3.11993 0.00005 -0.00055 -0.00255 -0.00312 3.11682 - D71 -1.07774 -0.00010 -0.00032 -0.00452 -0.00484 -1.08258 - D72 1.02755 0.00011 -0.00012 -0.00139 -0.00152 1.02603 - D73 0.82902 0.00028 0.00096 0.00424 0.00518 0.83420 - D74 2.91547 0.00027 0.00165 0.00401 0.00564 2.92111 - D75 -1.26354 0.00046 0.00180 0.00480 0.00659 -1.25695 - D76 -1.25163 -0.00021 -0.00098 0.00420 0.00322 -1.24841 - D77 0.83482 -0.00022 -0.00029 0.00397 0.00369 0.83850 - D78 2.93899 -0.00003 -0.00014 0.00477 0.00463 2.94363 - D79 2.92096 -0.00015 -0.00001 0.00767 0.00766 2.92862 - D80 -1.27577 -0.00016 0.00068 0.00744 0.00812 -1.26765 - D81 0.82841 0.00003 0.00083 0.00824 0.00907 0.83747 - D82 -0.62140 0.00010 0.00075 0.00005 0.00079 -0.62061 - D83 1.48830 0.00002 0.00030 0.00055 0.00084 1.48915 - D84 -2.70929 -0.00003 -0.00018 0.00022 0.00004 -2.70925 - D85 2.94143 0.00012 0.00079 -0.00528 -0.00448 2.93695 - D86 -1.23204 0.00005 0.00035 -0.00478 -0.00443 -1.23647 - D87 0.85355 -0.00000 -0.00013 -0.00511 -0.00523 0.84832 - D88 2.50582 0.00004 0.00069 0.00304 0.00373 2.50955 - D89 -1.66987 0.00001 0.00097 0.00195 0.00292 -1.66695 - D90 0.42178 -0.00000 0.00096 0.00205 0.00301 0.42479 - D91 -1.12661 -0.00007 -0.00001 0.00725 0.00724 -1.11937 - D92 0.98088 -0.00009 0.00027 0.00616 0.00643 0.98731 - D93 3.07253 -0.00011 0.00027 0.00626 0.00652 3.07905 - D94 -0.70712 -0.00005 -0.00013 -0.00249 -0.00261 -0.70973 - D95 -2.79483 0.00020 0.00069 -0.00069 0.00001 -2.79482 - D96 1.40608 0.00012 0.00061 -0.00147 -0.00086 1.40522 - D97 2.88584 -0.00027 -0.00146 -0.00235 -0.00381 2.88204 - D98 0.79813 -0.00001 -0.00065 -0.00054 -0.00119 0.79694 - D99 -1.28415 -0.00009 -0.00073 -0.00133 -0.00205 -1.28620 - D100 -1.56350 0.00000 -0.00060 0.00471 0.00411 -1.55939 - D101 0.52655 0.00001 -0.00025 0.00398 0.00373 0.53028 - D102 2.61268 0.00003 -0.00071 0.00457 0.00386 2.61654 - D103 1.04977 0.00006 0.00060 0.00499 0.00559 1.05536 - D104 3.13982 0.00006 0.00095 0.00427 0.00522 -3.13815 - D105 -1.05723 0.00008 0.00048 0.00486 0.00534 -1.05189 - D106 0.84968 0.00003 -0.00008 0.00123 0.00115 0.85083 - D107 2.93824 -0.00010 -0.00070 -0.00027 -0.00097 2.93727 - D108 -1.23782 0.00001 -0.00046 0.00098 0.00052 -1.23729 - D109 -1.23557 0.00018 0.00017 0.00087 0.00104 -1.23453 - D110 0.85299 0.00005 -0.00044 -0.00063 -0.00107 0.85192 - D111 2.96012 0.00016 -0.00021 0.00063 0.00042 2.96054 - D112 2.93991 0.00005 0.00065 0.00049 0.00114 2.94105 - D113 -1.25472 -0.00008 0.00003 -0.00101 -0.00098 -1.25569 - D114 0.85241 0.00002 0.00027 0.00025 0.00051 0.85293 - D115 -0.70346 0.00062 0.00025 -0.00156 -0.00128 -0.70475 - D116 1.41072 -0.00038 0.00167 0.00033 0.00202 1.41274 - D117 -2.79458 -0.00017 0.00321 -0.00108 0.00214 -2.79245 - D118 2.89737 0.00091 -0.00081 -0.00077 -0.00156 2.89581 - D119 -1.27164 -0.00009 0.00061 0.00113 0.00175 -1.26989 - D120 0.80625 0.00012 0.00215 -0.00029 0.00186 0.80811 - D121 2.57463 -0.00033 0.00044 -0.00111 -0.00066 2.57397 - D122 -1.60067 -0.00000 -0.00055 0.00082 0.00027 -1.60039 - D123 0.48825 -0.00025 0.00041 0.00019 0.00059 0.48885 - D124 -1.10255 0.00015 0.00011 -0.00223 -0.00213 -1.10468 - D125 1.00534 0.00047 -0.00089 -0.00031 -0.00120 1.00414 - D126 3.09426 0.00022 0.00007 -0.00094 -0.00088 3.09338 - D127 -0.57388 -0.00001 -0.00192 -0.00060 -0.00255 -0.57643 - D128 -2.66151 0.00016 -0.00159 -0.00460 -0.00623 -2.66774 - D129 1.56452 -0.00157 -0.01750 -0.00002 -0.01756 1.54696 - D130 3.03466 -0.00046 -0.01403 -0.00463 -0.01864 3.01602 - D131 0.94703 -0.00028 -0.01370 -0.00863 -0.02232 0.92471 - D132 -1.11013 -0.00201 -0.02961 -0.00404 -0.03365 -1.14378 - D133 2.56902 -0.00020 -0.00964 0.00652 -0.00316 2.56586 - D134 -1.60795 0.00025 -0.00683 0.00738 0.00051 -1.60744 - D135 0.46642 0.00216 0.00410 0.00919 0.01321 0.47963 - D136 -1.09106 -0.00150 -0.00746 0.00680 -0.00060 -1.09166 - D137 1.01515 -0.00104 -0.00465 0.00766 0.00307 1.01823 - D138 3.08952 0.00087 0.00628 0.00947 0.01578 3.10531 - D139 0.80512 0.00054 0.00861 0.00384 0.01247 0.81759 - D140 2.89687 0.00019 0.00715 0.00924 0.01640 2.91327 - D141 -1.27197 -0.00100 0.00263 0.00642 0.00903 -1.26294 - D142 -1.27859 0.00074 0.00448 0.00419 0.00869 -1.26990 - D143 0.81316 0.00038 0.00302 0.00959 0.01262 0.82578 - D144 2.92751 -0.00081 -0.00150 0.00677 0.00526 2.93277 - D145 2.90002 0.00035 0.00435 0.00432 0.00869 2.90871 - D146 -1.29142 -0.00000 0.00289 0.00972 0.01262 -1.27880 - D147 0.82293 -0.00119 -0.00163 0.00690 0.00525 0.82819 - Item Value Threshold Converged? - Maximum Force 0.014349 0.000015 NO - RMS Force 0.001649 0.000010 NO - Maximum Displacement 0.167000 0.000060 NO - RMS Displacement 0.019944 0.000040 NO - Predicted change in Energy=-9.761853D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:12:06 2022, MaxMem= 6039797760 cpu: 2.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.369340 42.097282 23.445709 - 2 8 0 37.091822 43.740887 23.186556 - 3 8 0 39.548406 43.676088 24.133206 - 4 6 0 37.740427 45.003524 23.358273 - 5 6 0 38.791725 44.853330 24.427291 - 6 6 0 35.982087 43.811344 22.284558 - 7 6 0 40.779366 43.597193 24.859103 - 8 1 0 38.190612 45.302952 22.399176 - 9 1 0 37.009803 45.758122 23.658462 - 10 1 0 39.446295 45.727381 24.421507 - 11 1 0 38.346839 44.753122 25.422052 - 12 1 0 36.340053 44.128903 21.306582 - 13 1 0 35.542313 42.819135 22.223814 - 14 1 0 35.247219 44.523919 22.660933 - 15 1 0 41.258499 42.660955 24.582535 - 16 1 0 41.417730 44.438499 24.585875 - 17 1 0 40.585912 43.614874 25.934020 - 18 8 0 39.697066 40.630459 24.159775 - 19 8 0 37.535935 41.595222 25.301658 - 20 6 0 39.219416 39.928996 25.312223 - 21 6 0 38.448803 40.906572 26.159605 - 22 6 0 40.662998 39.881735 23.414945 - 23 6 0 36.515836 42.303172 26.013906 - 24 1 0 38.584102 39.099326 24.986956 - 25 1 0 40.061856 39.530084 25.881174 - 26 1 0 37.897380 40.369410 26.934484 - 27 1 0 39.111892 41.635360 26.636664 - 28 1 0 41.553531 39.724312 24.025374 - 29 1 0 40.243580 38.916533 23.120133 - 30 1 0 40.916335 40.463310 22.532207 - 31 1 0 36.963170 43.056433 26.667001 - 32 1 0 35.878247 42.784826 25.277082 - 33 1 0 35.933847 41.599550 26.610050 - 34 8 0 37.138592 40.785683 22.390131 - 35 8 0 39.209410 42.147582 21.521900 - 36 6 0 37.727231 40.327717 21.166044 - 37 6 0 38.433246 41.495176 20.517056 - 38 6 0 36.182187 39.869584 22.934945 - 39 6 0 40.049205 43.169701 20.987179 - 40 1 0 38.422135 39.513253 21.392223 - 41 1 0 36.949985 39.952306 20.497472 - 42 1 0 39.080525 41.136487 19.713728 - 43 1 0 37.730594 42.223420 20.097134 - 44 1 0 35.345482 39.763315 22.243119 - 45 1 0 36.647070 38.895919 23.105040 - 46 1 0 35.835432 40.283982 23.878298 - 47 1 0 40.769671 42.730750 20.295696 - 48 1 0 39.431151 43.907508 20.470253 - 49 1 0 40.570241 43.632707 21.821693 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.097773 0.000000 - 3 O 2.086978 2.633467 0.000000 - 4 C 2.974797 1.429834 2.373057 0.000000 - 5 C 2.955962 2.380467 1.430018 1.506846 0.000000 - 6 C 3.159945 1.431808 4.019257 2.380318 3.683897 - 7 C 3.171064 4.051672 1.431228 3.669525 2.390620 - 8 H 3.376906 2.065757 2.738093 1.100996 2.162579 - 9 H 3.910927 2.073321 3.317341 1.092402 2.141259 - 10 H 3.910196 3.318856 2.073968 2.136451 1.091998 - 11 H 3.310577 2.756288 2.065160 2.165553 1.094309 - 12 H 3.580692 2.061557 4.299812 2.633524 4.034144 - 13 H 3.163255 2.043888 4.519838 3.300039 4.421757 - 14 H 4.031387 2.071709 4.624567 2.632943 3.973922 - 15 H 3.155525 4.525064 2.038825 4.400373 3.303874 - 16 H 4.009234 4.599808 2.068949 3.917757 2.663294 - 17 H 3.661689 4.446695 2.079205 4.081618 2.650116 - 18 O 2.103406 4.172435 3.049371 4.857421 4.327106 - 19 O 2.095514 3.045451 3.121750 3.928751 3.599555 - 20 C 2.984622 4.855474 3.941956 5.635261 5.021463 - 21 C 2.964682 4.325940 3.603559 5.013409 4.323818 - 22 C 3.189117 5.262938 4.019370 5.897234 5.407705 - 23 C 3.173879 3.223770 3.823403 3.980441 3.768331 - 24 H 3.377767 5.197349 4.754527 6.182553 5.784886 - 25 H 3.922577 5.814889 4.528618 6.458531 5.662505 - 26 H 3.921714 5.105168 4.637581 5.855675 5.214538 - 27 H 3.308618 4.518536 3.259205 4.896253 3.916525 - 28 H 4.013237 6.061628 4.432684 6.546363 5.839173 - 29 H 3.706203 5.763019 4.915583 6.585891 6.249969 - 30 H 3.160939 5.079132 3.841403 5.601993 5.232360 - 31 H 3.643352 3.549440 3.672538 3.917011 3.404226 - 32 H 3.167363 2.599446 3.946248 3.474502 3.672766 - 33 H 4.023981 4.200779 4.848897 5.042303 4.849637 - 34 O 2.085492 3.060999 4.147283 4.369175 4.840313 - 35 O 2.099830 3.129517 3.044696 3.699539 3.992096 - 36 C 2.956439 4.016957 4.830354 5.164225 5.678913 - 37 C 2.990589 3.737495 4.367666 4.567387 5.166783 - 38 C 3.163409 3.984688 5.220799 5.381883 5.820182 - 39 C 3.164869 3.729561 3.225634 3.783577 4.031158 - 40 H 3.301030 4.781449 5.109860 5.871384 6.153426 - 41 H 3.912492 4.648079 5.816951 5.858651 6.546413 - 42 H 3.918748 4.774764 5.118620 5.480196 6.009659 - 43 H 3.411284 3.500752 4.658816 4.285336 5.176165 - 44 H 4.004665 4.445319 6.045395 5.868485 6.523454 - 45 H 3.651163 4.866021 5.685498 6.209863 6.468279 - 46 H 3.145772 3.742621 5.035627 5.116005 5.469918 - 47 H 4.010667 4.785814 4.136621 4.870441 5.048534 - 48 H 3.641112 3.588666 3.672129 3.521429 4.118446 - 49 H 3.136706 3.738175 2.527671 3.499724 3.382630 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.448672 0.000000 - 8 H 2.667510 3.957589 0.000000 - 9 H 2.594948 4.507855 1.785298 0.000000 - 10 H 4.498720 2.550739 2.417996 2.553366 0.000000 - 11 H 4.040155 2.751413 3.076442 2.430625 1.777379 - 12 H 1.088770 5.710572 2.448821 2.938412 4.680453 - 13 H 1.087000 5.914123 3.635049 3.584604 5.341238 - 14 H 1.090620 6.024569 3.055973 2.371714 4.709584 - 15 H 5.868953 1.087474 4.599906 5.338330 3.565526 - 16 H 5.935957 1.090851 3.992897 4.693753 2.361099 - 17 H 5.878126 1.092330 4.591535 4.749761 2.837095 - 18 O 5.237894 3.234493 5.215487 5.810819 5.109794 - 19 O 4.053213 3.837133 4.753974 4.506289 4.636688 - 20 C 5.892340 4.011787 6.198684 6.449498 5.870785 - 21 C 5.434921 3.789759 5.790997 5.644818 5.220744 - 22 C 6.215346 3.987953 6.044343 6.923660 6.055172 - 23 C 4.058018 4.602798 4.986966 4.210558 4.780014 - 24 H 6.023002 5.006630 6.733233 6.970142 6.707773 - 25 H 6.921658 4.254507 6.996562 7.283127 6.396564 - 26 H 6.094019 4.799128 6.707819 6.368542 6.117355 - 27 H 5.785448 3.128735 5.679463 5.503238 4.665124 - 28 H 7.125676 4.036538 6.713790 7.562205 6.374495 - 29 H 6.543523 5.021918 6.746911 7.586465 6.979748 - 30 H 5.968037 3.905692 5.556024 6.675663 5.782812 - 31 H 4.553924 4.257262 4.976725 4.043835 4.282770 - 32 H 3.165394 4.985541 4.468818 3.569432 4.703362 - 33 H 4.858419 5.525889 6.044802 5.211840 5.845169 - 34 O 3.240876 5.220695 4.638162 5.133264 5.819997 - 35 O 3.710170 3.962709 3.429858 4.737000 4.612895 - 36 C 4.053672 5.800318 5.146679 6.017985 6.535257 - 37 C 3.807477 5.364339 4.254457 5.483369 5.846586 - 38 C 4.000065 6.223465 5.817415 5.990268 6.868628 - 39 C 4.316984 3.963291 3.162099 4.803503 4.324331 - 40 H 5.022318 5.852722 5.881171 6.791826 6.988622 - 41 H 4.361500 6.853699 5.812491 6.610820 7.414925 - 42 H 4.833668 5.951136 5.036170 6.419371 6.585839 - 43 H 3.219255 5.818815 3.872278 5.069193 5.824223 - 44 H 4.097990 7.146265 6.229502 6.380507 7.558579 - 45 H 5.027603 6.500353 6.628034 6.894032 7.499174 - 46 H 3.873473 6.031736 5.738008 5.603007 6.554693 - 47 H 5.295678 4.644943 4.206233 5.883007 5.268152 - 48 H 3.898332 4.601738 2.684576 4.410485 4.350239 - 49 H 4.614901 3.044808 2.964092 4.535177 3.522775 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.621032 0.000000 - 13 H 4.672729 1.786951 0.000000 - 14 H 4.157397 1.784543 1.784500 0.000000 - 15 H 3.682352 6.089159 6.185739 6.580173 0.000000 - 16 H 3.198211 6.052472 6.536222 6.464356 1.784664 - 17 H 2.563429 6.301169 6.311634 6.327804 1.785734 - 18 O 4.518053 5.625776 5.079392 6.099729 2.596096 - 19 O 3.262574 4.879581 3.865957 4.559487 3.938325 - 20 C 4.903636 6.478820 5.604664 6.627292 3.486245 - 21 C 3.917949 6.195327 5.253193 5.964566 3.668706 - 22 C 5.755300 6.416501 6.022336 7.172801 3.072776 - 23 C 3.115303 5.052039 3.946995 4.217053 4.966858 - 24 H 5.675475 6.624014 5.542962 6.780220 4.472265 - 25 H 5.516539 7.478493 6.679852 7.647815 3.594548 - 26 H 4.659012 6.944951 5.808435 6.522771 4.698932 - 27 H 3.432350 6.504662 5.797971 6.251872 3.143122 - 28 H 6.125562 7.346605 6.997021 8.041611 3.003555 - 29 H 6.554558 6.759830 6.175404 7.524445 4.146007 - 30 H 5.775465 5.990082 5.875809 6.974525 3.024990 - 31 H 2.518569 5.502051 4.670874 4.598542 4.790747 - 32 H 3.160562 4.217189 3.071885 3.204197 5.426311 - 33 H 4.144741 5.889771 4.569437 4.961745 5.795629 - 34 O 5.137409 3.604006 2.590501 4.198218 5.029604 - 35 O 4.769072 3.493595 3.793582 4.758501 3.718844 - 36 C 6.171039 4.048830 3.478492 5.098359 5.439325 - 37 C 5.889029 3.455622 3.608793 4.890835 5.086178 - 38 C 5.892398 4.562706 3.100807 4.755217 6.022894 - 39 C 5.007331 3.844464 4.686602 5.262550 3.827243 - 40 H 6.610704 5.064249 4.462485 6.066011 5.303873 - 41 H 7.017871 4.297748 3.630497 5.336630 6.525934 - 42 H 6.797300 4.359119 4.653040 5.903808 5.547328 - 43 H 5.927385 2.650893 3.109054 4.246471 5.723318 - 44 H 6.634148 4.574344 3.062213 4.779913 6.988058 - 45 H 6.524153 5.541915 4.169973 5.816459 6.133821 - 46 H 5.353835 4.653147 3.041420 4.450285 5.962852 - 47 H 6.019935 4.753760 5.572317 6.269551 4.315183 - 48 H 5.139174 3.209883 4.402566 4.762807 4.669471 - 49 H 4.377377 4.290227 5.109174 5.461973 3.006701 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785434 0.000000 - 18 O 4.200406 3.583954 0.000000 - 19 O 4.864658 3.712308 2.627765 0.000000 - 20 C 5.069101 3.979904 1.431201 2.368655 0.000000 - 21 C 4.875004 3.457314 2.373546 1.429559 1.505840 - 22 C 4.764955 4.504221 1.431218 4.034135 2.384497 - 23 C 5.534208 4.276968 4.044254 1.431465 3.665844 - 24 H 6.057812 5.029349 2.065741 2.725288 1.094429 - 25 H 5.254401 4.118609 2.075359 3.313746 1.092036 - 26 H 5.870801 4.331531 3.317533 2.073494 2.138568 - 27 H 4.168958 2.566110 2.736281 2.065790 2.162726 - 28 H 4.749332 4.440235 2.070176 4.611972 2.673195 - 29 H 5.832592 5.487218 2.077758 4.389279 2.622833 - 30 H 4.502342 4.649072 2.040474 4.514221 3.300532 - 31 H 5.107279 3.738098 4.432350 2.080231 4.087412 - 32 H 5.822223 4.825211 4.524715 2.040513 4.395499 - 33 H 6.498452 5.114709 4.593996 2.068476 3.907693 - 34 O 6.039485 5.696269 3.114727 3.047987 3.688138 - 35 O 4.417343 4.849176 3.081858 4.170394 4.391898 - 36 C 6.497196 6.458409 3.596432 4.329719 4.424521 - 37 C 5.841710 6.202466 3.951503 4.869045 5.105351 - 38 C 7.142231 6.512637 3.799146 3.226731 3.857426 - 39 C 4.053803 4.995745 4.078861 5.235479 5.467789 - 40 H 6.590223 6.491004 3.245449 4.517038 4.021803 - 41 H 7.536691 7.496027 4.628046 5.111039 5.322846 - 42 H 6.332742 6.862989 4.517025 5.815596 5.728915 - 43 H 6.216940 6.645165 4.786395 5.245912 5.888813 - 44 H 8.013616 7.477925 4.833404 4.184332 4.945120 - 45 H 7.461384 6.766545 3.663819 3.591859 3.543425 - 46 H 6.994478 6.155314 3.887350 2.576241 3.692357 - 47 H 4.662834 5.710178 4.526898 6.066805 5.951357 - 48 H 4.600739 5.592125 4.941896 5.681636 6.270412 - 49 H 3.001373 4.112396 3.904171 5.046634 5.265549 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.672344 0.000000 - 23 C 2.389159 5.460486 0.000000 - 24 H 2.158599 2.721248 3.949302 0.000000 - 25 H 2.138734 2.562678 4.503542 1.780150 0.000000 - 26 H 1.092267 4.502624 2.548639 2.424370 2.549291 - 27 H 1.094717 3.982537 2.751964 3.071086 2.430100 - 28 H 3.948673 1.091080 5.998596 3.183199 2.388894 - 29 H 4.052144 1.092904 5.808556 2.504457 2.834222 - 30 H 4.409446 1.087031 5.905228 3.650418 3.580032 - 31 H 2.662041 5.860317 1.092723 4.594418 4.759677 - 32 H 3.303701 5.898249 1.086932 4.581347 5.334872 - 33 H 2.647286 5.960240 1.090496 3.988660 4.674870 - 34 O 3.992518 3.780054 3.977731 3.417133 4.723281 - 35 O 4.860754 3.290988 5.240006 4.657197 5.155699 - 36 C 5.078522 3.724941 5.373236 4.103966 5.321574 - 37 C 5.673187 3.996592 5.877472 5.073742 5.940347 - 38 C 4.075699 4.506464 3.938740 3.251652 4.883376 - 39 C 5.868307 4.132978 6.205123 5.891748 6.099029 - 40 H 4.966888 3.041159 5.725171 3.622109 4.779085 - 41 H 5.934377 4.722616 6.012163 4.853183 6.232678 - 42 H 6.480838 4.216353 6.901523 5.674803 6.448328 - 43 H 6.245275 5.009027 6.040711 5.865049 6.792935 - 44 H 5.126061 5.446392 4.694618 4.296300 5.961043 - 45 H 4.076681 4.146752 4.481974 2.708334 4.446330 - 46 H 3.524441 4.866405 3.016770 3.191821 4.737356 - 47 H 6.565019 4.225871 7.139738 6.322331 6.476329 - 48 H 6.506870 5.137657 6.465682 6.651069 6.988398 - 49 H 5.545250 4.076377 5.981682 5.874962 5.793908 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779428 0.000000 - 28 H 4.716621 4.053707 0.000000 - 29 H 4.707949 4.586799 1.785480 0.000000 - 30 H 5.338815 4.634251 1.783728 1.786274 0.000000 - 31 H 2.857339 2.576311 6.257207 6.362401 6.280791 - 32 H 3.557824 3.691368 6.568285 6.218702 6.189193 - 33 H 2.339651 3.178358 6.463584 6.160512 6.537968 - 34 O 4.626034 4.759086 4.826201 3.696969 3.794134 - 35 O 5.846313 5.141273 4.199348 3.750138 2.602131 - 36 C 5.771099 5.792659 4.814607 3.484526 3.472055 - 37 C 6.537422 6.158718 5.018011 4.086896 3.360254 - 38 C 4.380414 5.040224 5.482835 4.175826 4.788201 - 39 C 6.916821 5.928696 4.833666 4.762007 3.234745 - 40 H 5.632498 5.699409 4.096788 2.580584 2.902275 - 41 H 6.519713 6.722811 5.804371 4.335776 4.487004 - 42 H 7.357143 6.940958 5.167232 4.229006 3.430333 - 43 H 7.086221 6.709638 6.024239 5.137034 4.379099 - 44 H 5.374797 6.082239 6.458935 5.047531 5.622096 - 45 H 4.289416 5.104140 5.060298 3.596601 4.583827 - 46 H 3.687710 4.491102 5.747306 4.677233 5.259248 - 47 H 7.609171 6.644997 4.854236 4.775193 3.188225 - 48 H 7.527076 6.579454 5.885789 5.708918 4.280179 - 49 H 6.628267 5.412959 4.593323 4.902546 3.266449 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784014 0.000000 - 33 H 1.784729 1.784593 0.000000 - 34 O 4.845483 3.730888 4.463352 0.000000 - 35 O 5.687150 5.060051 6.076094 2.626191 0.000000 - 36 C 6.187908 5.133883 5.871199 1.433393 2.373899 - 37 C 6.513100 5.554193 6.586537 2.384936 1.427506 - 38 C 4.969325 3.751882 4.069502 1.432052 4.043520 - 39 C 6.465046 5.995689 7.142704 4.015406 1.426853 - 40 H 6.519662 5.680377 6.145725 2.064553 2.752508 - 41 H 6.906437 5.658309 6.411674 2.076595 3.312656 - 42 H 7.517805 6.627406 7.594423 3.325252 2.075671 - 43 H 6.666784 5.529758 6.784953 2.770449 2.054898 - 44 H 5.747371 4.314892 4.773680 2.069322 4.597262 - 45 H 5.486106 4.520226 4.483681 2.079398 4.432294 - 46 H 4.090861 2.865772 3.033624 2.040728 4.517669 - 47 H 7.428933 6.981630 8.033422 4.621112 2.068351 - 48 H 6.724207 6.081871 7.433365 4.322910 2.062153 - 49 H 6.067954 5.888415 6.968374 4.494984 2.036501 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.510829 0.000000 - 38 C 2.392919 3.681849 0.000000 - 39 C 3.674293 2.374105 5.444116 0.000000 - 40 H 1.094258 2.166577 2.743052 4.022564 0.000000 - 41 H 1.091803 2.140303 2.556880 4.494064 1.777800 - 42 H 2.143534 1.092228 4.514604 2.587272 2.426048 - 43 H 2.176297 1.095625 3.998910 2.657741 3.082286 - 44 H 2.674204 3.938645 1.090868 5.941874 3.201930 - 45 H 2.641306 4.079733 1.092278 5.858760 2.542775 - 46 H 3.307134 4.417417 1.087142 5.868716 3.669554 - 47 H 3.973476 2.652267 6.016388 1.090824 4.131050 - 48 H 4.025217 2.611006 5.738930 1.092504 4.601914 - 49 H 4.408576 3.292091 5.886888 1.087320 4.665694 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.560418 0.000000 - 43 H 2.434662 1.775031 0.000000 - 44 H 2.378536 4.715291 4.043034 0.000000 - 45 H 2.829686 4.737388 4.614519 1.785894 0.000000 - 46 H 3.575223 5.347993 4.652983 1.784644 1.784209 - 47 H 4.727628 2.394488 3.087523 6.482280 6.292391 - 48 H 4.669106 2.893756 2.422243 6.083591 6.309456 - 49 H 5.329650 3.590805 3.608848 6.515206 6.282946 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.570268 0.000000 - 48 H 6.137907 1.790772 0.000000 - 49 H 6.153210 1.783806 1.788696 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3650772 0.3644455 0.3184038 - Leave Link 202 at Wed May 18 22:12:06 2022, MaxMem= 6039797760 cpu: 1.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.7780638919 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2899 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.20D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 200 - GePol: Fraction of low-weight points (<1% of avg) = 6.90% - GePol: Cavity surface area = 368.598 Ang**2 - GePol: Cavity volume = 453.967 Ang**3 - Leave Link 301 at Wed May 18 22:12:07 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51019 LenP2D= 108339. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.19D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:12:08 2022, MaxMem= 6039797760 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:12:08 2022, MaxMem= 6039797760 cpu: 5.6 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.035509 -0.020688 -0.021687 - Rot= 1.000000 -0.000086 0.000063 -0.000198 Ang= -0.03 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.070410 -0.052218 -0.019714 - Rot= 1.000000 -0.000116 0.000012 -0.000448 Ang= -0.05 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.40D-01 - Max alpha theta= 0.870 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 22:12:10 2022, MaxMem= 6039797760 cpu: 37.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25212603. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.16D-14 for 454. - Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-14 for 624 454. - Iteration 1 A^-1*A deviation from unit magnitude is 2.26D-14 for 454. - Iteration 1 A^-1*A deviation from orthogonality is 4.59D-14 for 699 454. - E= -1126.64464174716 - DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64464174716 IErMin= 1 ErrMin= 3.19D-04 - ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 32.207 Goal= None Shift= 0.000 - RMSDP=4.32D-05 MaxDP=1.79D-03 OVMax= 2.22D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.32D-05 CP: 1.00D+00 - E= -1126.64499670902 Delta-E= -0.000354961862 Rises=F Damp=F - DIIS: error= 8.16D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64499670902 IErMin= 2 ErrMin= 8.16D-05 - ErrMax= 8.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 3.03D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.718D-01 0.107D+01 - Coeff: -0.718D-01 0.107D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.92D-06 MaxDP=3.21D-04 DE=-3.55D-04 OVMax= 7.52D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 7.08D-06 CP: 1.00D+00 1.13D+00 - E= -1126.64502016558 Delta-E= -0.000023456557 Rises=F Damp=F - DIIS: error= 4.54D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64502016558 IErMin= 3 ErrMin= 4.54D-05 - ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.41D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.582D-01 0.343D+00 0.715D+00 - Coeff: -0.582D-01 0.343D+00 0.715D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=2.74D-06 MaxDP=1.48D-04 DE=-2.35D-05 OVMax= 2.91D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.28D-06 CP: 1.00D+00 1.16D+00 9.79D-01 - E= -1126.64502385539 Delta-E= -0.000003689810 Rises=F Damp=F - DIIS: error= 2.02D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64502385539 IErMin= 4 ErrMin= 2.02D-05 - ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 4.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D-01-0.581D-02 0.248D+00 0.771D+00 - Coeff: -0.132D-01-0.581D-02 0.248D+00 0.771D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=7.31D-05 DE=-3.69D-06 OVMax= 1.19D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 8.00D-07 CP: 1.00D+00 1.17D+00 1.07D+00 1.12D+00 - E= -1126.64502442216 Delta-E= -0.000000566771 Rises=F Damp=F - DIIS: error= 6.28D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64502442216 IErMin= 5 ErrMin= 6.28D-06 - ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 6.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.275D-02-0.478D-01-0.725D-02 0.276D+00 0.776D+00 - Coeff: 0.275D-02-0.478D-01-0.725D-02 0.276D+00 0.776D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=5.16D-07 MaxDP=3.08D-05 DE=-5.67D-07 OVMax= 4.85D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.77D-07 CP: 1.00D+00 1.17D+00 1.11D+00 1.25D+00 1.10D+00 - E= -1126.64502449579 Delta-E= -0.000000073624 Rises=F Damp=F - DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64502449579 IErMin= 6 ErrMin= 1.14D-06 - ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 7.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-02-0.139D-01-0.180D-01 0.297D-01 0.227D+00 0.773D+00 - Coeff: 0.166D-02-0.139D-01-0.180D-01 0.297D-01 0.227D+00 0.773D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.56D-07 MaxDP=8.89D-06 DE=-7.36D-08 OVMax= 1.41D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.90D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.28D+00 1.19D+00 - CP: 1.17D+00 - E= -1126.64502450055 Delta-E= -0.000000004766 Rises=F Damp=F - DIIS: error= 3.14D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64502450055 IErMin= 7 ErrMin= 3.14D-07 - ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 3.97D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.167D-04 0.244D-02-0.202D-02-0.229D-01-0.440D-01 0.109D+00 - Coeff-Com: 0.957D+00 - Coeff: 0.167D-04 0.244D-02-0.202D-02-0.229D-01-0.440D-01 0.109D+00 - Coeff: 0.957D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=7.14D-08 MaxDP=3.64D-06 DE=-4.77D-09 OVMax= 6.36D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.06D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.30D+00 1.23D+00 - CP: 1.32D+00 1.18D+00 - E= -1126.64502450100 Delta-E= -0.000000000445 Rises=F Damp=F - DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64502450100 IErMin= 8 ErrMin= 1.59D-07 - ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 2.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.819D-04 0.157D-02 0.101D-03-0.903D-02-0.256D-01-0.730D-02 - Coeff-Com: 0.298D+00 0.742D+00 - Coeff: -0.819D-04 0.157D-02 0.101D-03-0.903D-02-0.256D-01-0.730D-02 - Coeff: 0.298D+00 0.742D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.42D-08 MaxDP=6.89D-07 DE=-4.45D-10 OVMax= 1.58D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.40D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.30D+00 1.24D+00 - CP: 1.35D+00 1.26D+00 1.12D+00 - E= -1126.64502450101 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 9.22D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64502450101 IErMin= 9 ErrMin= 9.22D-08 - ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-12 BMatP= 3.16D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.316D-04 0.206D-03 0.287D-03 0.324D-03-0.224D-02-0.206D-01 - Coeff-Com: -0.439D-01 0.304D+00 0.762D+00 - Coeff: -0.316D-04 0.206D-03 0.287D-03 0.324D-03-0.224D-02-0.206D-01 - Coeff: -0.439D-01 0.304D+00 0.762D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=5.82D-09 MaxDP=2.86D-07 DE=-1.93D-11 OVMax= 7.69D-07 - - Error on total polarization charges = 0.05444 - SCF Done: E(RwB97X) = -1126.64502450 A.U. after 9 cycles - NFock= 9 Conv=0.58D-08 -V/T= 2.0043 - KE= 1.121869234356D+03 PE=-6.683119887837D+03 EE= 2.393827565088D+03 - Leave Link 502 at Wed May 18 22:18:28 2022, MaxMem= 6039797760 cpu: 10535.5 elap: 378.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51019 LenP2D= 108339. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 203 - Leave Link 701 at Wed May 18 22:18:33 2022, MaxMem= 6039797760 cpu: 134.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 22:18:33 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:21:48 2022, MaxMem= 6039797760 cpu: 5468.8 elap: 195.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45044070D+02 1.59130431D+02 8.86026015D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000199766 -0.000057989 -0.001139179 - 2 8 0.000617214 0.000039965 0.002782182 - 3 8 -0.000070259 -0.000041940 0.000300710 - 4 6 0.001714305 0.000998522 -0.004625923 - 5 6 -0.000232284 0.000013955 0.000063164 - 6 6 0.000624801 0.000530137 0.000891872 - 7 6 -0.000039678 -0.000116764 -0.000104547 - 8 1 -0.001948032 -0.001623227 0.002906555 - 9 1 -0.000009165 0.000070501 0.000063114 - 10 1 -0.000080841 0.000137321 -0.000121619 - 11 1 -0.000052107 0.000083416 0.000133051 - 12 1 -0.017410610 -0.005374308 0.075913521 - 13 1 0.000238537 0.000038040 -0.000041694 - 14 1 0.000008928 0.000111673 0.000235895 - 15 1 0.000112105 0.000109690 0.000118410 - 16 1 -0.000007038 0.000013919 -0.000032141 - 17 1 -0.000006143 0.000005754 0.000087978 - 18 8 -0.000044394 -0.000235774 0.000501358 - 19 8 -0.000421917 -0.000026361 -0.000055377 - 20 6 0.000143545 0.000223323 0.000072559 - 21 6 0.000042370 -0.000062664 0.000054273 - 22 6 -0.000142563 -0.000073968 -0.000149166 - 23 6 0.000080870 -0.000087150 0.000062837 - 24 1 -0.000034085 -0.000016012 -0.000132481 - 25 1 0.000077950 0.000004849 -0.000035885 - 26 1 0.000054730 -0.000064583 0.000025712 - 27 1 0.000080190 0.000005652 -0.000053820 - 28 1 0.000031696 -0.000022475 -0.000017342 - 29 1 0.000110183 0.000070529 0.000026551 - 30 1 0.000024662 0.000014809 -0.000204729 - 31 1 0.000021384 -0.000116227 -0.000012672 - 32 1 -0.000034219 0.000040927 -0.000023954 - 33 1 0.000050426 -0.000075642 0.000011197 - 34 8 0.000855292 -0.000135464 -0.001559395 - 35 8 0.001010734 -0.003814656 0.002323664 - 36 6 -0.000782748 0.001448272 -0.000579230 - 37 6 -0.002760730 0.000481900 0.000242447 - 38 6 0.000395130 0.000007745 -0.000450736 - 39 6 0.000215138 0.001936816 -0.000143443 - 40 1 -0.000024864 0.000171287 -0.000112421 - 41 1 -0.000185273 -0.000043285 0.000275388 - 42 1 0.000366688 -0.000492786 0.000355919 - 43 1 0.153215773 0.118948846 -0.166395549 - 44 1 -0.000052079 -0.000005247 0.000009229 - 45 1 0.000026480 -0.000059394 0.000074695 - 46 1 0.000067177 0.000089668 0.000040514 - 47 1 -0.000060576 0.000081489 -0.000333187 - 48 1 -0.135514717 -0.113324173 0.088896896 - 49 1 -0.000072220 0.000191085 -0.000145203 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.166395549 RMS 0.027430559 - Leave Link 716 at Wed May 18 22:21:48 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.304255000 RMS 0.036127929 - Search for a local minimum. - Step number 22 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .36128D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 22 - DE= -2.09D-03 DEPred=-9.76D-04 R= 2.14D+00 - TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 8.4090D-02 2.5999D-01 - Trust test= 2.14D+00 RLast= 8.67D-02 DXMaxT set to 8.41D-02 - ITU= 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 - ITU= 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -31.05051 -0.44615 -0.00701 0.00000 0.00000 - Eigenvalues --- 0.00003 0.00040 0.00070 0.00186 0.00253 - Eigenvalues --- 0.00280 0.00346 0.00429 0.00445 0.00515 - Eigenvalues --- 0.00640 0.00766 0.00831 0.01014 0.01176 - Eigenvalues --- 0.01617 0.01740 0.02165 0.02474 0.02884 - Eigenvalues --- 0.03160 0.03369 0.03501 0.03821 0.04007 - Eigenvalues --- 0.04044 0.04338 0.04545 0.04668 0.04810 - Eigenvalues --- 0.05059 0.05205 0.05304 0.05389 0.05572 - Eigenvalues --- 0.05697 0.06061 0.06143 0.06186 0.06248 - Eigenvalues --- 0.06279 0.06329 0.06342 0.06367 0.06441 - Eigenvalues --- 0.06546 0.06626 0.06775 0.06936 0.07223 - Eigenvalues --- 0.07744 0.08053 0.08249 0.08335 0.08548 - Eigenvalues --- 0.08843 0.08945 0.09094 0.09723 0.10050 - Eigenvalues --- 0.10646 0.11458 0.11720 0.12242 0.12524 - Eigenvalues --- 0.12745 0.13230 0.13405 0.13505 0.13568 - Eigenvalues --- 0.13623 0.14523 0.15910 0.17354 0.17478 - Eigenvalues --- 0.17933 0.18169 0.18338 0.18714 0.18998 - Eigenvalues --- 0.19082 0.19255 0.19431 0.19559 0.19870 - Eigenvalues --- 0.20577 0.21632 0.23211 0.24008 0.27342 - Eigenvalues --- 0.27701 0.28016 0.28285 0.29429 0.30502 - Eigenvalues --- 0.30924 0.31259 0.32039 0.32483 0.33037 - Eigenvalues --- 0.33812 0.33991 0.34016 0.34080 0.34112 - Eigenvalues --- 0.34264 0.34288 0.34351 0.34376 0.34420 - Eigenvalues --- 0.34440 0.34530 0.34622 0.34640 0.34747 - Eigenvalues --- 0.35062 0.35071 0.35239 0.35274 0.35612 - Eigenvalues --- 0.35627 0.35696 0.35819 0.35887 0.36063 - Eigenvalues --- 0.36124 0.36719 0.37453 0.37598 0.37816 - Eigenvalues --- 0.38095 0.58310 2.53364 4.39522 7.02238 - Eigenvalues --- 40.72942 - Eigenvalue 1 is -3.11D+01 should be greater than 0.000000 Eigenvector: - A98 R40 D132 A89 A76 - 1 -0.51394 -0.32354 0.24593 0.24585 0.24517 - A78 A100 D129 A85 A102 - 1 -0.21391 0.18254 0.18179 -0.17938 0.13783 - Eigenvalue 2 is -4.46D-01 should be greater than 0.000000 Eigenvector: - A87 A31 A98 D57 R8 - 1 0.22306 0.22301 -0.22043 -0.18730 0.16750 - R39 A33 R4 D132 D41 - 1 0.15731 -0.14931 -0.14766 -0.14640 -0.14053 - Eigenvalue 3 is -7.01D-03 should be greater than 0.000000 Eigenvector: - A14 R6 R12 D53 A77 - 1 0.26094 -0.24562 0.21866 -0.19376 -0.17730 - A7 A78 A13 D52 A4 - 1 -0.17333 0.16470 -0.15981 -0.14953 -0.14629 - RFO step: Lambda=-3.10630249D+01 EMin=-3.10505120D+01 - Skip linear search -- no minimum in search direction. - Maximum step size ( 0.084) exceeded in Quadratic search. - -- Step size scaled by 0.282 - Iteration 1 RMS(Cart)= 0.02007081 RMS(Int)= 0.00018472 - Iteration 2 RMS(Cart)= 0.00024533 RMS(Int)= 0.00001664 - Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001664 - ITry= 1 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96422 0.00420 0.00000 -0.00257 -0.00256 3.96166 - R2 3.94382 0.00368 0.00000 -0.00797 -0.00796 3.93585 - R3 3.97486 0.00582 0.00000 -0.00173 -0.00173 3.97313 - R4 3.95995 -0.00622 0.00000 -0.00509 -0.00509 3.95485 - R5 3.94101 0.03224 0.00000 -0.00129 -0.00132 3.93969 - R6 3.96810 -0.03415 0.00000 -0.01517 -0.01516 3.95295 - R7 2.70200 0.00386 0.00000 0.00097 0.00097 2.70296 - R8 2.70573 -0.03402 0.00000 0.00511 0.00511 2.71084 - R9 2.70234 -0.00363 0.00000 -0.00291 -0.00291 2.69944 - R10 2.70463 -0.00175 0.00000 -0.00052 -0.00052 2.70411 - R11 2.84753 -0.01672 0.00000 -0.00243 -0.00244 2.84508 - R12 2.08058 -0.00133 0.00000 0.00628 0.00628 2.08686 - R13 2.06434 -0.00099 0.00000 -0.00046 -0.00046 2.06388 - R14 2.06358 0.00130 0.00000 -0.00000 -0.00000 2.06357 - R15 2.06794 -0.00278 0.00000 0.00031 0.00031 2.06826 - R16 2.05748 -0.07492 0.00000 -0.00665 -0.00665 2.05082 - R17 2.05413 0.00041 0.00000 -0.00105 -0.00105 2.05308 - R18 2.06097 -0.00048 0.00000 0.00006 0.00006 2.06103 - R19 2.05503 0.00018 0.00000 -0.00085 -0.00085 2.05418 - R20 2.06141 0.00163 0.00000 0.00059 0.00059 2.06200 - R21 2.06420 -0.00219 0.00000 -0.00068 -0.00068 2.06352 - R22 2.70458 0.00479 0.00000 0.00043 0.00044 2.70501 - R23 2.70461 -0.00273 0.00000 -0.00191 -0.00191 2.70270 - R24 2.70147 -0.00708 0.00000 -0.00132 -0.00132 2.70016 - R25 2.70508 0.00365 0.00000 0.00001 0.00001 2.70509 - R26 2.84563 0.00179 0.00000 0.00032 0.00032 2.84595 - R27 2.06817 -0.00169 0.00000 -0.00095 -0.00095 2.06722 - R28 2.06365 0.00048 0.00000 0.00012 0.00012 2.06377 - R29 2.06409 -0.00076 0.00000 -0.00030 -0.00030 2.06379 - R30 2.06871 0.00255 0.00000 -0.00013 -0.00013 2.06859 - R31 2.06184 0.00041 0.00000 0.00022 0.00022 2.06206 - R32 2.06529 0.00022 0.00000 0.00049 0.00049 2.06578 - R33 2.05419 -0.00129 0.00000 -0.00058 -0.00058 2.05361 - R34 2.06495 0.00247 0.00000 0.00069 0.00069 2.06564 - R35 2.05400 0.00048 0.00000 0.00043 0.00043 2.05444 - R36 2.06074 -0.00203 0.00000 -0.00044 -0.00044 2.06030 - R37 2.70872 0.09260 0.00000 0.01525 0.01522 2.72394 - R38 2.70619 0.00554 0.00000 0.00109 0.00109 2.70727 - R39 2.69760 -0.07533 0.00000 -0.00346 -0.00343 2.69417 - R40 2.69636 -0.19902 0.00000 -0.03017 -0.03017 2.66619 - R41 2.85505 0.07294 0.00000 0.01196 0.01200 2.86705 - R42 2.06785 0.00095 0.00000 -0.00037 -0.00037 2.06748 - R43 2.06321 0.00034 0.00000 0.00003 0.00003 2.06324 - R44 2.06401 -0.00004 0.00000 -0.00092 -0.00092 2.06309 - R45 2.07043 0.04326 0.00000 0.00494 0.00494 2.07537 - R46 2.06144 -0.00122 0.00000 -0.00080 -0.00080 2.06064 - R47 2.06411 0.00021 0.00000 -0.00064 -0.00064 2.06347 - R48 2.05440 0.00269 0.00000 0.00011 0.00011 2.05451 - R49 2.06136 0.00181 0.00000 0.00077 0.00077 2.06213 - R50 2.06453 -0.04267 0.00000 -0.00607 -0.00607 2.05847 - R51 2.05474 -0.00266 0.00000 -0.00126 -0.00126 2.05348 - A1 1.36130 0.00164 0.00000 0.00329 0.00327 1.36457 - A2 1.62576 -0.04087 0.00000 0.00424 0.00424 1.62999 - A3 1.64169 0.00262 0.00000 0.00424 0.00419 1.64588 - A4 1.68272 0.05170 0.00000 -0.01231 -0.01229 1.67042 - A5 1.62993 -0.00685 0.00000 -0.00178 -0.00178 1.62815 - A6 1.68522 -0.00858 0.00000 0.00015 0.00013 1.68536 - A7 1.62849 -0.00455 0.00000 -0.00969 -0.00965 1.61884 - A8 1.35236 -0.00228 0.00000 -0.00039 -0.00039 1.35197 - A9 1.67676 0.01704 0.00000 -0.00515 -0.00513 1.67164 - A10 1.64606 -0.00977 0.00000 0.00706 0.00705 1.65311 - A11 1.63374 0.05638 0.00000 0.00698 0.00699 1.64073 - A12 1.35660 -0.04069 0.00000 0.00027 0.00029 1.35689 - A13 1.98318 -0.00348 0.00000 -0.00578 -0.00577 1.97741 - A14 2.19985 0.02497 0.00000 0.01497 0.01498 2.21483 - A15 1.96469 -0.01786 0.00000 -0.00595 -0.00597 1.95872 - A16 1.97315 -0.00181 0.00000 -0.00132 -0.00131 1.97183 - A17 2.22848 0.01402 0.00000 -0.00113 -0.00114 2.22734 - A18 1.97815 -0.01215 0.00000 0.00343 0.00342 1.98157 - A19 1.88985 0.00258 0.00000 0.00092 0.00092 1.89077 - A20 1.89761 -0.00674 0.00000 0.00032 0.00033 1.89793 - A21 1.91729 0.00362 0.00000 -0.00130 -0.00130 1.91599 - A22 1.93889 0.00471 0.00000 -0.00181 -0.00182 1.93708 - A23 1.91827 -0.00385 0.00000 -0.00049 -0.00048 1.91779 - A24 1.90180 -0.00029 0.00000 0.00232 0.00232 1.90412 - A25 1.88108 0.01316 0.00000 -0.00018 -0.00020 1.88088 - A26 1.91841 -0.00178 0.00000 -0.00034 -0.00034 1.91807 - A27 1.90358 -0.00546 0.00000 0.00018 0.00019 1.90377 - A28 1.91205 0.00426 0.00000 -0.00401 -0.00401 1.90804 - A29 1.95023 -0.01272 0.00000 0.00390 0.00391 1.95413 - A30 1.89843 0.00255 0.00000 0.00042 0.00043 1.89886 - A31 1.90223 -0.01588 0.00000 0.00869 0.00869 1.91091 - A32 1.87954 0.00465 0.00000 -0.00051 -0.00053 1.87901 - A33 1.91451 0.00107 0.00000 -0.00950 -0.00949 1.90502 - A34 1.92736 0.01031 0.00000 0.00184 0.00182 1.92918 - A35 1.91873 -0.00085 0.00000 -0.00431 -0.00429 1.91443 - A36 1.92098 0.00058 0.00000 0.00383 0.00382 1.92480 - A37 1.87278 -0.00029 0.00000 -0.00208 -0.00208 1.87070 - A38 1.91109 -0.00307 0.00000 -0.00076 -0.00076 1.91033 - A39 1.92398 0.00221 0.00000 0.00232 0.00232 1.92630 - A40 1.92032 -0.00067 0.00000 0.00015 0.00015 1.92046 - A41 1.92009 0.00111 0.00000 -0.00036 -0.00036 1.91973 - A42 1.91520 0.00066 0.00000 0.00067 0.00067 1.91587 - A43 1.98721 -0.00092 0.00000 0.00011 0.00010 1.98732 - A44 2.23212 0.00471 0.00000 -0.00026 -0.00026 2.23186 - A45 1.96914 -0.00183 0.00000 0.00006 0.00007 1.96921 - A46 1.97468 0.00518 0.00000 0.00170 0.00170 1.97637 - A47 2.22133 -0.01101 0.00000 -0.00619 -0.00619 2.21514 - A48 1.97652 0.00333 0.00000 0.00448 0.00448 1.98101 - A49 1.88151 -0.00544 0.00000 -0.00211 -0.00211 1.87940 - A50 1.90284 0.00417 0.00000 0.00093 0.00093 1.90377 - A51 1.91889 0.00118 0.00000 0.00007 0.00007 1.91895 - A52 1.94155 0.00489 0.00000 0.00174 0.00174 1.94329 - A53 1.91638 -0.00487 0.00000 -0.00043 -0.00043 1.91595 - A54 1.90259 0.00012 0.00000 -0.00021 -0.00021 1.90238 - A55 1.87737 0.00068 0.00000 -0.00088 -0.00088 1.87649 - A56 1.91802 -0.00080 0.00000 -0.00027 -0.00027 1.91775 - A57 1.90459 -0.00095 0.00000 0.00032 0.00032 1.90491 - A58 1.91591 0.00377 0.00000 0.00003 0.00003 1.91594 - A59 1.94705 -0.00188 0.00000 0.00033 0.00032 1.94738 - A60 1.90079 -0.00083 0.00000 0.00045 0.00045 1.90124 - A61 1.91258 -0.00130 0.00000 0.00076 0.00076 1.91335 - A62 1.92132 -0.00259 0.00000 -0.00076 -0.00076 1.92056 - A63 1.87550 0.00183 0.00000 -0.00163 -0.00163 1.87387 - A64 1.91423 0.00027 0.00000 0.00004 0.00004 1.91427 - A65 1.91910 0.00083 0.00000 0.00064 0.00064 1.91973 - A66 1.92078 0.00096 0.00000 0.00093 0.00093 1.92171 - A67 1.92471 -0.00228 0.00000 -0.00076 -0.00076 1.92396 - A68 1.87537 0.00035 0.00000 -0.00095 -0.00095 1.87442 - A69 1.91051 0.00462 0.00000 0.00145 0.00145 1.91196 - A70 1.91753 -0.00186 0.00000 -0.00059 -0.00059 1.91694 - A71 1.91403 -0.00092 0.00000 0.00064 0.00064 1.91467 - A72 1.92138 0.00015 0.00000 0.00018 0.00018 1.92156 - A73 1.97233 -0.02441 0.00000 -0.00941 -0.00946 1.96286 - A74 2.21918 -0.00582 0.00000 0.00301 0.00305 2.22223 - A75 1.97661 0.02676 0.00000 0.00574 0.00577 1.98238 - A76 2.00032 0.15466 0.00000 0.01725 0.01727 2.01759 - A77 2.20926 -0.03016 0.00000 -0.01142 -0.01146 2.19780 - A78 1.96449 -0.13628 0.00000 -0.00347 -0.00344 1.96106 - A79 1.88794 0.05243 0.00000 0.00575 0.00575 1.89369 - A80 1.89872 -0.04441 0.00000 -0.00643 -0.00645 1.89227 - A81 1.91819 0.00882 0.00000 0.00264 0.00265 1.92085 - A82 1.94677 -0.01218 0.00000 0.00604 0.00603 1.95280 - A83 1.91275 -0.01084 0.00000 -0.00880 -0.00878 1.90397 - A84 1.89941 0.00626 0.00000 0.00086 0.00087 1.90028 - A85 1.88059 -0.11932 0.00000 -0.01754 -0.01751 1.86308 - A86 1.92367 0.04916 0.00000 0.00816 0.00820 1.93186 - A87 1.89095 -0.04105 0.00000 0.00735 0.00737 1.89832 - A88 1.91676 0.03728 0.00000 0.00857 0.00857 1.92534 - A89 1.95904 0.16132 0.00000 0.00573 0.00578 1.96482 - A90 1.89278 -0.08678 0.00000 -0.01192 -0.01195 1.88083 - A91 1.91059 0.00448 0.00000 -0.00009 -0.00009 1.91050 - A92 1.92329 0.00263 0.00000 0.00127 0.00127 1.92457 - A93 1.87475 -0.00265 0.00000 -0.00097 -0.00097 1.87379 - A94 1.91598 -0.00074 0.00000 0.00014 0.00014 1.91612 - A95 1.92070 -0.00153 0.00000 0.00017 0.00017 1.92086 - A96 1.91815 -0.00219 0.00000 -0.00053 -0.00053 1.91762 - A97 1.91563 0.05291 0.00000 0.00756 0.00752 1.92315 - A98 1.90512 -0.30425 0.00000 -0.04280 -0.04281 1.86231 - A99 1.87491 0.04557 0.00000 0.00919 0.00917 1.88408 - A100 1.92353 0.10792 0.00000 0.01476 0.01473 1.93826 - A101 1.91918 0.01073 0.00000 -0.00451 -0.00456 1.91461 - A102 1.92481 0.08260 0.00000 0.01527 0.01529 1.94009 - A103 2.99123 -0.00521 0.00000 0.00150 0.00149 2.99272 - A104 3.00299 0.00426 0.00000 0.00752 0.00747 3.01046 - A105 3.30847 0.01083 0.00000 -0.00807 -0.00806 3.30041 - A106 2.96037 -0.04337 0.00000 0.00411 0.00410 2.96447 - A107 2.96908 -0.05350 0.00000 -0.00695 -0.00699 2.96208 - A108 3.28243 -0.01551 0.00000 -0.00767 -0.00765 3.27478 - D1 0.18689 0.00744 0.00000 0.00289 0.00288 0.18978 - D2 2.74838 0.00752 0.00000 0.00641 0.00641 2.75478 - D3 1.86310 0.00722 0.00000 0.00227 0.00227 1.86536 - D4 -1.85861 0.00730 0.00000 0.00578 0.00579 -1.85282 - D5 -2.78218 0.06094 0.00000 0.00984 0.00988 -2.77230 - D6 -0.22070 0.06102 0.00000 0.01336 0.01340 -0.20730 - D7 -1.41934 0.02273 0.00000 0.00993 0.00991 -1.40942 - D8 1.14214 0.02282 0.00000 0.01345 0.01344 1.15558 - D9 0.29782 -0.01856 0.00000 -0.00151 -0.00151 0.29631 - D10 2.92943 -0.02260 0.00000 0.00170 0.00170 2.93113 - D11 -2.66254 0.02481 0.00000 -0.00562 -0.00562 -2.66816 - D12 -0.03094 0.02077 0.00000 -0.00241 -0.00240 -0.03335 - D13 -1.30507 0.02149 0.00000 -0.00620 -0.00619 -1.31126 - D14 1.32653 0.01745 0.00000 -0.00298 -0.00298 1.32355 - D15 1.97089 0.03533 0.00000 -0.01197 -0.01198 1.95891 - D16 -1.68069 0.03129 0.00000 -0.00876 -0.00877 -1.68946 - D17 1.87122 -0.00025 0.00000 0.00327 0.00326 1.87448 - D18 -1.76185 0.00381 0.00000 0.00310 0.00309 -1.75877 - D19 0.19622 0.00714 0.00000 0.00275 0.00275 0.19897 - D20 2.84633 0.01119 0.00000 0.00257 0.00258 2.84890 - D21 -1.41578 -0.04694 0.00000 -0.00551 -0.00552 -1.42130 - D22 1.23434 -0.04289 0.00000 -0.00569 -0.00570 1.22864 - D23 -2.77873 -0.00599 0.00000 -0.00615 -0.00614 -2.78487 - D24 -0.12862 -0.00193 0.00000 -0.00633 -0.00631 -0.13494 - 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D79 2.92862 -0.00595 0.00000 0.00369 0.00370 2.93232 - D80 -1.26765 0.00210 0.00000 0.00089 0.00090 -1.26675 - D81 0.83747 -0.00008 0.00000 0.00125 0.00125 0.83873 - D82 -0.62061 -0.00615 0.00000 -0.00297 -0.00297 -0.62358 - D83 1.48915 -0.00106 0.00000 -0.00158 -0.00158 1.48756 - D84 -2.70925 0.00234 0.00000 -0.00122 -0.00122 -2.71047 - D85 2.93695 -0.01145 0.00000 -0.00272 -0.00272 2.93423 - D86 -1.23647 -0.00637 0.00000 -0.00134 -0.00134 -1.23781 - D87 0.84832 -0.00297 0.00000 -0.00098 -0.00098 0.84734 - D88 2.50955 -0.00166 0.00000 0.00120 0.00120 2.51075 - D89 -1.66695 -0.00378 0.00000 0.00126 0.00126 -1.66569 - D90 0.42479 -0.00300 0.00000 0.00097 0.00097 0.42576 - D91 -1.11937 0.00254 0.00000 0.00104 0.00104 -1.11833 - D92 0.98731 0.00042 0.00000 0.00110 0.00109 0.98841 - D93 3.07905 0.00120 0.00000 0.00080 0.00080 3.07986 - D94 -0.70973 -0.00048 0.00000 -0.00045 -0.00045 -0.71017 - D95 -2.79482 -0.00498 0.00000 0.00019 0.00019 -2.79463 - D96 1.40522 -0.00290 0.00000 -0.00040 -0.00039 1.40483 - D97 2.88204 0.00742 0.00000 0.00139 0.00138 2.88342 - D98 0.79694 0.00292 0.00000 0.00202 0.00202 0.79896 - D99 -1.28620 0.00500 0.00000 0.00144 0.00144 -1.28476 - D100 -1.55939 0.00361 0.00000 0.00142 0.00142 -1.55797 - D101 0.53028 0.00026 0.00000 -0.00030 -0.00030 0.52998 - D102 2.61654 0.00323 0.00000 0.00017 0.00017 2.61671 - D103 1.05536 0.00025 0.00000 0.00237 0.00236 1.05773 - D104 -3.13815 -0.00310 0.00000 0.00065 0.00064 -3.13750 - D105 -1.05189 -0.00012 0.00000 0.00112 0.00112 -1.05077 - D106 0.85083 0.00247 0.00000 0.00115 0.00115 0.85198 - D107 2.93727 0.00405 0.00000 0.00032 0.00032 2.93759 - D108 -1.23729 0.00431 0.00000 0.00112 0.00112 -1.23617 - D109 -1.23453 -0.00209 0.00000 0.00031 0.00031 -1.23421 - D110 0.85192 -0.00051 0.00000 -0.00052 -0.00051 0.85140 - D111 2.96054 -0.00024 0.00000 0.00028 0.00028 2.96082 - D112 2.94105 -0.00217 0.00000 -0.00027 -0.00027 2.94078 - D113 -1.25569 -0.00059 0.00000 -0.00110 -0.00110 -1.25679 - D114 0.85293 -0.00032 0.00000 -0.00030 -0.00030 0.85262 - D115 -0.70475 0.00529 0.00000 -0.00870 -0.00865 -0.71340 - D116 1.41274 -0.00436 0.00000 -0.00175 -0.00175 1.41099 - D117 -2.79245 -0.01832 0.00000 -0.00303 -0.00301 -2.79546 - D118 2.89581 0.01341 0.00000 -0.00839 -0.00835 2.88746 - D119 -1.26989 0.00376 0.00000 -0.00144 -0.00145 -1.27134 - D120 0.80811 -0.01020 0.00000 -0.00272 -0.00272 0.80539 - D121 2.57397 0.00549 0.00000 0.00243 0.00244 2.57640 - D122 -1.60039 0.00910 0.00000 0.00335 0.00335 -1.59704 - D123 0.48885 0.00636 0.00000 0.00285 0.00285 0.49170 - D124 -1.10468 -0.00784 0.00000 -0.00168 -0.00168 -1.10636 - D125 1.00414 -0.00423 0.00000 -0.00076 -0.00077 1.00338 - D126 3.09338 -0.00696 0.00000 -0.00126 -0.00127 3.09211 - D127 -0.57643 0.02231 0.00000 0.00256 0.00253 -0.57390 - D128 -2.66774 0.02111 0.00000 -0.00190 -0.00188 -2.66962 - D129 1.54696 0.12250 0.00000 0.00343 0.00342 1.55038 - D130 3.01602 0.05494 0.00000 0.00149 0.00141 3.01743 - D131 0.92471 0.05373 0.00000 -0.00297 -0.00300 0.92171 - D132 -1.14378 0.15513 0.00000 0.00236 0.00230 -1.14147 - D133 2.56586 0.03350 0.00000 -0.00186 -0.00185 2.56401 - D134 -1.60744 0.00846 0.00000 -0.00582 -0.00580 -1.61325 - D135 0.47963 -0.03617 0.00000 -0.00613 -0.00615 0.47348 - D136 -1.09166 0.04815 0.00000 0.00868 0.00868 -1.08297 - D137 1.01823 0.02311 0.00000 0.00472 0.00473 1.02296 - D138 3.10531 -0.02152 0.00000 0.00442 0.00439 3.10969 - D139 0.81759 -0.05522 0.00000 0.00037 0.00039 0.81798 - D140 2.91327 -0.04596 0.00000 0.00464 0.00463 2.91789 - D141 -1.26294 -0.02337 0.00000 -0.00076 -0.00075 -1.26368 - D142 -1.26990 -0.02675 0.00000 0.00098 0.00098 -1.26891 - D143 0.82578 -0.01750 0.00000 0.00525 0.00522 0.83100 - D144 2.93277 0.00510 0.00000 -0.00015 -0.00015 2.93261 - D145 2.90871 -0.01948 0.00000 0.00188 0.00189 2.91061 - D146 -1.27880 -0.01023 0.00000 0.00615 0.00613 -1.27266 - D147 0.82819 0.01237 0.00000 0.00075 0.00076 0.82895 - Item Value Threshold Converged? - Maximum Force 0.304255 0.000015 NO - RMS Force 0.036128 0.000010 NO - Maximum Displacement 0.129924 0.000060 NO - RMS Displacement 0.020037 0.000040 NO - Predicted change in Energy=-9.274993D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:21:49 2022, MaxMem= 6039797760 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364684 42.092880 23.448707 - 2 8 0 37.091987 43.736892 23.179567 - 3 8 0 39.550267 43.665470 24.126396 - 4 6 0 37.751846 44.995579 23.341386 - 5 6 0 38.799641 44.846751 24.412211 - 6 6 0 35.971991 43.822125 22.287280 - 7 6 0 40.781761 43.581867 24.850317 - 8 1 0 38.208880 45.283075 22.378068 - 9 1 0 37.026824 45.757943 23.634575 - 10 1 0 39.457800 45.717992 24.397316 - 11 1 0 38.356456 44.756583 25.408871 - 12 1 0 36.312724 44.143263 21.308232 - 13 1 0 35.521107 42.835373 22.229114 - 14 1 0 35.254633 44.542961 22.681378 - 15 1 0 41.252222 42.641066 24.576131 - 16 1 0 41.425400 44.417275 24.570213 - 17 1 0 40.592918 43.605430 25.925574 - 18 8 0 39.690592 40.625838 24.163002 - 19 8 0 37.537633 41.598904 25.306625 - 20 6 0 39.213409 39.926597 25.317279 - 21 6 0 38.449360 40.909869 26.164315 - 22 6 0 40.653590 39.875164 23.418275 - 23 6 0 36.520680 42.316836 26.013368 - 24 1 0 38.575349 39.098446 24.995229 - 25 1 0 40.055991 39.526222 25.885116 - 26 1 0 37.897455 40.377231 26.941747 - 27 1 0 39.116604 41.637314 26.637460 - 28 1 0 41.544803 39.715818 24.027423 - 29 1 0 40.231052 38.910652 23.124707 - 30 1 0 40.905957 40.456663 22.535585 - 31 1 0 36.972191 43.074015 26.659634 - 32 1 0 35.885936 42.795685 25.271936 - 33 1 0 35.934840 41.621765 26.615319 - 34 8 0 37.143786 40.775108 22.390764 - 35 8 0 39.197530 42.158362 21.530963 - 36 6 0 37.750861 40.327446 21.162418 - 37 6 0 38.444253 41.508558 20.509725 - 38 6 0 36.191615 39.850311 22.929782 - 39 6 0 40.020417 43.184434 21.020432 - 40 1 0 38.452434 39.521451 21.397232 - 41 1 0 36.985695 39.943517 20.484784 - 42 1 0 39.099057 41.166738 19.705803 - 43 1 0 37.735284 42.229341 20.080816 - 44 1 0 35.359213 39.739081 22.234224 - 45 1 0 36.662055 38.879969 23.101421 - 46 1 0 35.837780 40.261302 23.872063 - 47 1 0 40.751944 42.769597 20.325043 - 48 1 0 39.362398 43.893340 20.519408 - 49 1 0 40.533692 43.649805 21.857565 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.096418 0.000000 - 3 O 2.082764 2.635285 0.000000 - 4 C 2.968627 1.430347 2.370601 0.000000 - 5 C 2.949802 2.380605 1.428480 1.505553 0.000000 - 6 C 3.172409 1.434514 4.026282 2.378239 3.682498 - 7 C 3.166047 4.053378 1.430954 3.668220 2.391792 - 8 H 3.368662 2.068945 2.733609 1.104317 2.162664 - 9 H 3.906034 2.072662 3.314829 1.092161 2.139595 - 10 H 3.903357 3.317339 2.072388 2.132404 1.091996 - 11 H 3.307207 2.758342 2.064086 2.167295 1.094474 - 12 H 3.605031 2.067434 4.318799 2.632723 4.039101 - 13 H 3.181923 2.045425 4.530217 3.298460 4.422707 - 14 H 4.032878 2.067319 4.616334 2.622317 3.956659 - 15 H 3.147930 4.523138 2.036742 4.395561 3.302585 - 16 H 4.003569 4.601661 2.068407 3.916561 2.665338 - 17 H 3.658921 4.451332 2.080329 4.084389 2.654617 - 18 O 2.102489 4.171156 3.043089 4.850610 4.321111 - 19 O 2.092818 3.048602 3.116782 3.930070 3.597381 - 20 C 2.984071 4.856809 3.938381 5.633374 5.019788 - 21 C 2.963311 4.329347 3.599784 5.014826 4.323379 - 22 C 3.187206 5.258797 4.010633 5.885973 5.398307 - 23 C 3.166701 3.220774 3.815478 3.978809 3.762690 - 24 H 3.376796 5.197324 4.750057 6.179768 5.782148 - 25 H 3.922287 5.816791 4.525729 6.457051 5.661792 - 26 H 3.919577 5.107847 4.633627 5.857724 5.214316 - 27 H 3.307728 4.523751 3.256826 4.899449 3.918249 - 28 H 4.012292 6.059328 4.425801 6.537051 5.831848 - 29 H 3.703361 5.757546 4.906643 6.574173 6.240503 - 30 H 3.157383 5.071586 3.829493 5.585651 5.218349 - 31 H 3.634792 3.544661 3.662457 3.912932 3.396038 - 32 H 3.156310 2.591995 3.936509 3.471048 3.665470 - 33 H 4.019145 4.197278 4.841774 5.040116 4.843687 - 34 O 2.084793 3.065463 4.142193 4.368730 4.838015 - 35 O 2.091808 3.105312 3.021932 3.662981 3.960725 - 36 C 2.953076 4.015884 4.813048 5.151637 5.664381 - 37 C 2.997562 3.731240 4.353831 4.545002 5.147740 - 38 C 3.165538 3.997321 5.221864 5.392358 5.827848 - 39 C 3.135197 3.680051 3.177963 3.716650 3.969604 - 40 H 3.290669 4.774670 5.081975 5.851208 6.129394 - 41 H 3.912316 4.654336 5.804421 5.854101 6.538868 - 42 H 3.925096 4.764563 5.097931 5.449080 5.981842 - 43 H 3.428915 3.505538 4.660831 4.275940 5.171526 - 44 H 4.006020 4.458550 6.046634 5.880584 6.532110 - 45 H 3.652719 4.876541 5.682725 6.216584 6.472243 - 46 H 3.149469 3.759297 5.043372 5.134067 5.485501 - 47 H 3.989264 4.741228 4.086184 4.801448 4.983071 - 48 H 3.580206 3.500812 3.619058 3.431088 4.047172 - 49 H 3.108110 3.687900 2.472846 3.428046 3.311470 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.455344 0.000000 - 8 H 2.673255 3.952954 0.000000 - 9 H 2.583654 4.506982 1.789292 0.000000 - 10 H 4.494155 2.553647 2.413776 2.548139 0.000000 - 11 H 4.037724 2.752098 3.079731 2.432852 1.777782 - 12 H 1.085249 5.730081 2.457464 2.920446 4.681209 - 13 H 1.086443 5.924732 3.638346 3.575461 5.339302 - 14 H 1.090651 6.014744 3.060612 2.350623 4.689537 - 15 H 5.874910 1.087023 4.590602 5.334363 3.566427 - 16 H 5.941856 1.091162 3.987619 4.692576 2.364996 - 17 H 5.885330 1.091968 4.591615 4.753842 2.843762 - 18 O 5.250006 3.225083 5.203010 5.806323 5.102854 - 19 O 4.063298 3.829455 4.753960 4.511572 4.634735 - 20 C 5.904475 4.004845 6.191922 6.451143 5.869098 - 21 C 5.445181 3.782361 5.789510 5.650399 5.220850 - 22 C 6.226959 3.975780 6.025292 6.914283 6.043763 - 23 C 4.055945 4.594540 4.986382 4.213794 4.775579 - 24 H 6.035197 4.999032 6.725584 6.971242 6.704820 - 25 H 6.933848 4.248036 6.989461 7.285268 6.396045 - 26 H 6.102357 4.791971 6.707567 6.375535 6.118213 - 27 H 5.795347 3.122164 5.679608 5.510360 4.667610 - 28 H 7.137652 4.025633 6.696499 7.554716 6.365414 - 29 H 6.554651 5.010116 6.727141 7.577099 6.968309 - 30 H 5.977626 3.891055 5.531120 6.660257 5.765829 - 31 H 4.547257 4.247866 4.974048 4.044432 4.276324 - 32 H 3.157397 4.976439 4.467399 3.571771 4.697131 - 33 H 4.855397 5.518141 6.044067 5.213946 5.840364 - 34 O 3.266209 5.211734 4.632101 5.137061 5.814896 - 35 O 3.707320 3.943890 3.385092 4.700439 4.577629 - 36 C 4.079518 5.777388 5.123070 6.010498 6.514307 - 37 C 3.824182 5.348205 4.218185 5.461782 5.818932 - 38 C 4.029435 6.219518 5.821398 6.007864 6.873958 - 39 C 4.289674 3.924999 3.086930 4.734796 4.258967 - 40 H 5.043865 5.816919 5.849587 6.777308 6.957613 - 41 H 4.395473 6.834149 5.795825 6.612899 7.400255 - 42 H 4.847025 5.927088 4.987750 6.388159 6.546214 - 43 H 3.242630 5.818805 3.850578 5.057880 5.811189 - 44 H 4.129111 7.142477 6.235156 6.400673 7.564705 - 45 H 5.056077 6.491415 6.626891 6.908244 7.500273 - 46 H 3.899872 6.035403 5.750856 5.628791 6.569315 - 47 H 5.273152 4.597693 4.123064 5.810312 5.191459 - 48 H 3.824304 4.568192 2.591637 4.316933 4.286797 - 49 H 4.585135 3.003785 2.888468 4.460957 3.447503 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.622580 0.000000 - 13 H 4.673447 1.784730 0.000000 - 14 H 4.135960 1.779002 1.786451 0.000000 - 15 H 3.681620 6.110188 6.196122 6.571025 0.000000 - 16 H 3.199514 6.070837 6.545520 6.454600 1.784642 - 17 H 2.567858 6.318954 6.322980 6.316729 1.784846 - 18 O 4.516099 5.650839 5.099664 6.100556 2.582732 - 19 O 3.263719 4.895030 3.881534 4.557574 3.926562 - 20 C 4.906274 6.501285 5.624130 6.628024 3.474823 - 21 C 3.921292 6.213019 5.269539 5.961249 3.657240 - 22 C 5.750439 6.442987 6.043123 7.174962 3.057647 - 23 C 3.112532 5.051475 3.948241 4.202459 4.955629 - 24 H 5.677458 6.645570 5.562770 6.784085 4.459983 - 25 H 5.520136 7.501799 6.699403 7.647525 3.584224 - 26 H 4.662522 6.959229 5.822233 6.518324 4.687808 - 27 H 3.437599 6.522438 5.813472 6.245653 3.133282 - 28 H 6.122357 7.373664 7.017867 8.042349 2.990611 - 29 H 6.550299 6.784770 6.195894 7.528890 4.131030 - 30 H 5.765851 6.016246 5.894811 6.975425 3.009210 - 31 H 2.512296 5.496880 4.668201 4.575404 4.779864 - 32 H 3.157109 4.208214 3.064872 3.187868 5.413416 - 33 H 4.140873 5.887778 4.569771 4.946914 5.785483 - 34 O 5.141176 3.634145 2.627529 4.224934 5.013669 - 35 O 4.743029 3.508782 3.802874 4.749337 3.705106 - 36 C 6.165741 4.080436 3.521270 5.129226 5.409787 - 37 C 5.878691 3.481767 3.641637 4.908905 5.069804 - 38 C 5.907954 4.590592 3.138648 4.791722 6.009036 - 39 C 4.949628 3.840465 4.671889 5.226570 3.802050 - 40 H 6.596140 5.093862 4.501865 6.090199 5.260818 - 41 H 7.020771 4.332300 3.681105 5.382981 6.497626 - 42 H 6.779634 4.380769 4.685422 5.918828 5.525383 - 43 H 5.929670 2.682038 3.144049 4.274271 5.722432 - 44 H 6.651104 4.600377 3.100525 4.825779 6.973779 - 45 H 6.536812 5.571340 4.208076 5.850363 6.114757 - 46 H 5.377086 4.676369 3.070082 4.482230 5.956103 - 47 H 5.960854 4.749768 5.566998 6.238394 4.282352 - 48 H 5.065960 3.159939 4.335655 4.687201 4.647217 - 49 H 4.310115 4.285072 5.091892 5.417090 2.987380 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785811 0.000000 - 18 O 4.189316 3.577543 0.000000 - 19 O 4.858008 3.707291 2.624873 0.000000 - 20 C 5.061344 3.975787 1.431432 2.367478 0.000000 - 21 C 4.868251 3.452229 2.372042 1.428862 1.506010 - 22 C 4.749045 4.495010 1.430209 4.030675 2.383901 - 23 C 5.527279 4.272154 4.041245 1.431470 3.667230 - 24 H 6.049246 5.024842 2.066227 2.725090 1.093925 - 25 H 5.246585 4.114592 2.075656 3.312519 1.092100 - 26 H 5.864514 4.326592 3.316409 2.072578 2.138622 - 27 H 4.163199 2.561203 2.734133 2.065368 2.163054 - 28 H 4.734192 4.431494 2.069932 4.608664 2.672742 - 29 H 5.817118 5.478754 2.076540 4.386567 2.622043 - 30 H 4.482854 4.637322 2.038191 4.508768 3.299017 - 31 H 5.099127 3.732414 4.429045 2.079978 4.090381 - 32 H 5.814432 4.820644 4.518116 2.039998 4.393837 - 33 H 6.491809 5.109635 4.594714 2.069335 3.912483 - 34 O 6.028897 5.692286 3.106337 3.055488 3.683450 - 35 O 4.393533 4.832569 3.085347 4.162196 4.395135 - 36 C 6.468540 6.442835 3.585401 4.340107 4.422963 - 37 C 5.816823 6.192338 3.959670 4.882660 5.119255 - 38 C 7.137274 6.515148 3.790133 3.243259 3.851909 - 39 C 4.011835 4.956351 4.065826 5.200920 5.452307 - 40 H 6.547933 6.462696 3.225243 4.520623 4.013726 - 41 H 7.511074 7.484909 4.616419 5.127875 5.321279 - 42 H 6.296059 6.845758 4.528699 5.830440 5.748016 - 43 H 6.209565 6.649879 4.801947 5.267410 5.908302 - 44 H 8.008806 7.481069 4.823626 4.200489 4.939152 - 45 H 7.450407 6.764430 3.653362 3.608625 3.537636 - 46 H 6.998644 6.165342 3.880940 2.595506 3.687215 - 47 H 4.603244 5.664790 4.522399 6.043052 5.947449 - 48 H 4.575971 5.551910 4.905105 5.613524 6.227103 - 49 H 2.956791 4.068682 3.894899 5.007852 5.251195 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.670148 0.000000 - 23 C 2.392101 5.456851 0.000000 - 24 H 2.159605 2.721978 3.951748 0.000000 - 25 H 2.138619 2.562068 4.505818 1.779660 0.000000 - 26 H 1.092109 4.501468 2.553324 2.425647 2.549502 - 27 H 1.094649 3.978776 2.755006 3.071764 2.430057 - 28 H 3.946369 1.091198 5.995922 3.183623 2.388207 - 29 H 4.050989 1.093163 5.806316 2.505088 2.833625 - 30 H 4.405445 1.086725 5.897955 3.650525 3.578760 - 31 H 2.666627 5.855917 1.093088 4.598425 4.764088 - 32 H 3.305115 5.890334 1.087161 4.580294 5.334298 - 33 H 2.651983 5.961402 1.090265 3.995513 4.680639 - 34 O 3.995295 3.766219 3.986032 3.412302 4.717112 - 35 O 4.856588 3.300765 5.223274 4.663832 5.159822 - 36 C 5.083905 3.703956 5.385419 4.108608 5.315963 - 37 C 5.686197 4.001101 5.885876 5.093679 5.951653 - 38 C 4.084395 4.488704 3.962390 3.242462 4.875698 - 39 C 5.839640 4.135435 6.158757 5.880691 6.086783 - 40 H 4.965158 3.009122 5.731890 3.624862 4.765765 - 41 H 5.944176 4.697180 6.034412 4.856466 6.226109 - 42 H 6.496189 4.226959 6.910582 5.703519 6.464590 - 43 H 6.265770 5.019690 6.056245 5.887246 6.810465 - 44 H 5.134723 5.426871 4.719721 4.286851 5.952650 - 45 H 4.086108 4.125914 4.506826 2.700914 4.436823 - 46 H 3.534885 4.852531 3.045777 3.179312 4.731387 - 47 H 6.546569 4.237392 7.103916 6.326574 6.474429 - 48 H 6.449783 5.120190 6.383128 6.606317 6.952956 - 49 H 5.513600 4.086332 5.928893 5.864718 5.783883 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779529 0.000000 - 28 H 4.715284 4.049764 0.000000 - 29 H 4.708112 4.584334 1.785814 0.000000 - 30 H 5.335884 4.628293 1.783971 1.786816 0.000000 - 31 H 2.865021 2.581300 6.254183 6.359990 6.271589 - 32 H 3.561376 3.693737 6.561796 6.211611 6.177318 - 33 H 2.346759 3.181879 6.465410 6.163760 6.535572 - 34 O 4.630094 4.761286 4.813491 3.680500 3.778401 - 35 O 5.842876 5.133649 4.208090 3.762421 2.612234 - 36 C 5.781402 5.792848 4.793364 3.465434 3.443388 - 37 C 6.553609 6.165854 5.020111 4.096327 3.357168 - 38 C 4.391286 5.049338 5.466216 4.151867 4.769494 - 39 C 6.888347 5.895884 4.837048 4.768391 3.243548 - 40 H 5.637553 5.690166 4.064287 2.553571 2.861860 - 41 H 6.535425 6.727938 5.778201 4.309101 4.453938 - 42 H 7.377402 6.947634 5.173320 4.249734 3.431729 - 43 H 7.108374 6.726672 6.033733 5.148575 4.384227 - 44 H 5.386157 6.091779 6.440313 5.021361 5.601082 - 45 H 4.303035 5.111882 5.039579 3.569205 4.562548 - 46 H 3.698467 4.504611 5.735138 4.656569 5.245071 - 47 H 7.592910 6.618383 4.864340 4.795925 3.203104 - 48 H 7.466961 6.525382 5.875435 5.689404 4.272972 - 49 H 6.596089 5.376398 4.605093 4.914958 3.285491 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784130 0.000000 - 33 H 1.785243 1.784701 0.000000 - 34 O 4.851564 3.737121 4.474958 0.000000 - 35 O 5.665141 5.036637 6.064961 2.621167 0.000000 - 36 C 6.194300 5.143762 5.891292 1.441449 2.362399 - 37 C 6.514522 5.557008 6.602139 2.401556 1.425692 - 38 C 4.991329 3.775495 4.097214 1.432626 4.039718 - 39 C 6.411277 5.943092 7.101875 3.994705 1.410889 - 40 H 6.519563 5.685143 6.162632 2.066717 2.743420 - 41 H 6.923075 5.679891 6.442381 2.085496 3.300340 - 42 H 7.517781 6.630193 7.613195 3.344469 2.079478 - 43 H 6.676573 5.539726 6.805180 2.792942 2.060613 - 44 H 5.771285 4.341424 4.803107 2.069434 4.591315 - 45 H 5.508819 4.543824 4.515946 2.080541 4.432024 - 46 H 4.119319 2.895697 3.063614 2.040563 4.513037 - 47 H 7.382834 6.939053 8.005596 4.611289 2.060110 - 48 H 6.639785 5.989754 7.353117 4.259998 2.015086 - 49 H 6.006305 5.830016 6.920883 4.476567 2.028892 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.517177 0.000000 - 38 C 2.404679 3.698761 0.000000 - 39 C 3.651496 2.356623 5.424179 0.000000 - 40 H 1.094062 2.176311 2.751029 4.002248 0.000000 - 41 H 1.091819 2.139479 2.572405 4.472136 1.778209 - 42 H 2.154941 1.091742 4.536545 2.578421 2.446635 - 43 H 2.187992 1.098239 4.019864 2.648945 3.095145 - 44 H 2.686060 3.952520 1.090444 5.922041 3.211843 - 45 H 2.653379 4.099097 1.091942 5.842733 2.553668 - 46 H 3.317594 4.433358 1.087202 5.845592 3.675403 - 47 H 3.958762 2.636240 6.008618 1.091232 4.121624 - 48 H 3.965616 2.555438 5.675372 1.089294 4.551046 - 49 H 4.389243 3.281366 5.868513 1.086652 4.646165 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563080 0.000000 - 43 H 2.439276 1.769078 0.000000 - 44 H 2.397452 4.734718 4.060083 0.000000 - 45 H 2.843003 4.764296 4.636181 1.785358 0.000000 - 46 H 3.590593 5.367818 4.674105 1.784449 1.783648 - 47 H 4.711356 2.384250 3.074371 6.473835 6.290045 - 48 H 4.609882 2.857562 2.368280 6.018633 6.252402 - 49 H 5.311251 3.585231 3.606334 6.496989 6.268021 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559108 0.000000 - 48 H 6.070825 1.797614 0.000000 - 49 H 6.131211 1.780737 1.794966 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3667339 0.3652062 0.3185979 - Leave Link 202 at Wed May 18 22:21:49 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2042.8792742159 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2881 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.91D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 193 - GePol: Fraction of low-weight points (<1% of avg) = 6.70% - GePol: Cavity surface area = 367.165 Ang**2 - GePol: Cavity volume = 453.455 Ang**3 - Leave Link 301 at Wed May 18 22:21:49 2022, MaxMem= 6039797760 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51021 LenP2D= 108401. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.19D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:21:50 2022, MaxMem= 6039797760 cpu: 40.6 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:21:51 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.006453 -0.003984 -0.007327 - Rot= 1.000000 0.000066 0.000125 0.000027 Ang= 0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87291626370 - Leave Link 401 at Wed May 18 22:21:55 2022, MaxMem= 6039797760 cpu: 111.8 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24900483. - Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 453. - Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 588 453. - Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 618. - Iteration 1 A^-1*A deviation from orthogonality is 1.39D-14 for 693 618. - E= -1126.64139622475 - DIIS: error= 6.89D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64139622475 IErMin= 1 ErrMin= 6.89D-04 - ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-04 BMatP= 8.71D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.699 Goal= None Shift= 0.000 - RMSDP=5.34D-05 MaxDP=3.71D-03 OVMax= 4.02D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.34D-05 CP: 1.00D+00 - E= -1126.64237346181 Delta-E= -0.000977237061 Rises=F Damp=F - DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64237346181 IErMin= 2 ErrMin= 1.41D-04 - ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 8.71D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 - Coeff-Com: -0.752D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.751D-01 0.108D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.23D-05 MaxDP=6.93D-04 DE=-9.77D-04 OVMax= 1.60D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.00D-05 CP: 1.00D+00 1.13D+00 - E= -1126.64243631343 Delta-E= -0.000062851612 Rises=F Damp=F - DIIS: error= 9.70D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64243631343 IErMin= 3 ErrMin= 9.70D-05 - ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 4.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.726D-01 0.456D+00 0.617D+00 - Coeff: -0.726D-01 0.456D+00 0.617D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.34D-06 MaxDP=5.02D-04 DE=-6.29D-05 OVMax= 6.37D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.86D-06 CP: 1.00D+00 1.17D+00 9.17D-01 - E= -1126.64245305277 Delta-E= -0.000016739339 Rises=F Damp=F - DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64245305277 IErMin= 4 ErrMin= 2.52D-05 - ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 2.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.851D-02-0.389D-01 0.168D+00 0.879D+00 - Coeff: -0.851D-02-0.389D-01 0.168D+00 0.879D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=1.33D-04 DE=-1.67D-05 OVMax= 2.73D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.24D-06 CP: 1.00D+00 1.18D+00 1.03D+00 1.15D+00 - E= -1126.64245479512 Delta-E= -0.000001742359 Rises=F Damp=F - DIIS: error= 6.98D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64245479512 IErMin= 5 ErrMin= 6.98D-06 - ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.59D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.394D-02-0.543D-01-0.293D-03 0.274D+00 0.776D+00 - Coeff: 0.394D-02-0.543D-01-0.293D-03 0.274D+00 0.776D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.71D-07 MaxDP=4.03D-05 DE=-1.74D-06 OVMax= 8.42D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.24D-07 CP: 1.00D+00 1.18D+00 1.07D+00 1.23D+00 1.10D+00 - E= -1126.64245495743 Delta-E= -0.000000162305 Rises=F Damp=F - DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64245495743 IErMin= 6 ErrMin= 1.81D-06 - ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 1.40D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-02-0.103D-01-0.120D-01 0.111D-02 0.179D+00 0.841D+00 - Coeff: 0.149D-02-0.103D-01-0.120D-01 0.111D-02 0.179D+00 0.841D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.42D-07 MaxDP=1.27D-05 DE=-1.62D-07 OVMax= 3.12D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.24D-07 CP: 1.00D+00 1.18D+00 1.08D+00 1.26D+00 1.21D+00 - CP: 1.20D+00 - E= -1126.64245496960 Delta-E= -0.000000012172 Rises=F Damp=F - DIIS: error= 8.02D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64245496960 IErMin= 7 ErrMin= 8.02D-07 - ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 8.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-03 0.342D-02-0.182D-02-0.248D-01-0.509D-01 0.132D+00 - Coeff-Com: 0.942D+00 - Coeff: -0.112D-03 0.342D-02-0.182D-02-0.248D-01-0.509D-01 0.132D+00 - Coeff: 0.942D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.60D-08 MaxDP=4.92D-06 DE=-1.22D-08 OVMax= 1.47D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.74D-08 CP: 1.00D+00 1.18D+00 1.08D+00 1.27D+00 1.25D+00 - CP: 1.33D+00 1.11D+00 - E= -1126.64245497081 Delta-E= -0.000000001209 Rises=F Damp=F - DIIS: error= 3.47D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64245497081 IErMin= 8 ErrMin= 3.47D-07 - ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 6.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.163D-03 0.226D-02 0.204D-03-0.104D-01-0.358D-01-0.112D-01 - Coeff-Com: 0.399D+00 0.657D+00 - Coeff: -0.163D-03 0.226D-02 0.204D-03-0.104D-01-0.358D-01-0.112D-01 - Coeff: 0.399D+00 0.657D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.21D-08 MaxDP=1.12D-06 DE=-1.21D-09 OVMax= 3.65D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.19D-08 CP: 1.00D+00 1.18D+00 1.08D+00 1.27D+00 1.26D+00 - CP: 1.35D+00 1.19D+00 1.05D+00 - E= -1126.64245497100 Delta-E= -0.000000000190 Rises=F Damp=F - DIIS: error= 9.75D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64245497100 IErMin= 9 ErrMin= 9.75D-08 - ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-04 0.189D-03 0.400D-03 0.645D-03-0.426D-02-0.264D-01 - Coeff-Com: -0.122D-01 0.205D+00 0.836D+00 - Coeff: -0.346D-04 0.189D-03 0.400D-03 0.645D-03-0.426D-02-0.264D-01 - Coeff: -0.122D-01 0.205D+00 0.836D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.36D-09 MaxDP=5.41D-07 DE=-1.90D-10 OVMax= 1.90D-06 - - Error on total polarization charges = 0.04633 - SCF Done: E(RwB97X) = -1126.64245497 A.U. after 9 cycles - NFock= 9 Conv=0.94D-08 -V/T= 2.0042 - KE= 1.121900561788D+03 PE=-6.687349759939D+03 EE= 2.395927468964D+03 - Leave Link 502 at Wed May 18 22:28:15 2022, MaxMem= 6039797760 cpu: 10590.4 elap: 380.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51021 LenP2D= 108401. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 200 - Leave Link 701 at Wed May 18 22:28:20 2022, MaxMem= 6039797760 cpu: 135.0 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 22:28:20 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:31:35 2022, MaxMem= 6039797760 cpu: 5471.8 elap: 195.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45050075D+02 1.59096094D+02 8.86332720D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000958491 -0.001069056 -0.000652142 - 2 8 0.000143025 0.000939890 0.000640572 - 3 8 -0.000242278 -0.000663742 0.000580190 - 4 6 0.002064368 0.001079438 -0.005810162 - 5 6 0.000276666 0.000990940 0.000719063 - 6 6 0.000274093 0.000127728 0.005179983 - 7 6 0.000356592 0.000273892 -0.000192496 - 8 1 -0.002962804 -0.001000354 0.005149977 - 9 1 0.000116028 0.000267806 -0.000280553 - 10 1 0.000005061 0.000190974 0.000244982 - 11 1 -0.000295857 0.000228337 -0.000094923 - 12 1 -0.089008433 -0.035796046 0.071078328 - 13 1 0.000154046 -0.000346829 -0.000041913 - 14 1 -0.000724428 -0.000338680 0.000016141 - 15 1 0.000409606 -0.000052189 0.000226941 - 16 1 -0.000069439 -0.000067848 0.000016312 - 17 1 -0.000189318 0.000170948 0.000227938 - 18 8 -0.000302073 -0.000389583 0.000857418 - 19 8 -0.001001295 0.000206188 -0.000770393 - 20 6 0.000530663 0.000853261 0.000369025 - 21 6 -0.000169535 -0.000377318 0.000396092 - 22 6 -0.000184752 -0.000473492 -0.000300815 - 23 6 0.000344571 0.000115007 0.000191400 - 24 1 -0.000182061 -0.000210754 -0.000276887 - 25 1 0.000071986 0.000016364 -0.000113035 - 26 1 0.000054748 -0.000100671 0.000167064 - 27 1 0.000064828 -0.000029939 0.000014383 - 28 1 0.000024500 0.000013354 -0.000112926 - 29 1 0.000407585 0.000272037 0.000024342 - 30 1 0.000180503 -0.000001901 -0.000439386 - 31 1 -0.000135223 -0.000454168 -0.000025494 - 32 1 0.000066291 -0.000105038 0.000108268 - 33 1 0.000028292 -0.000226648 0.000094355 - 34 8 0.003086585 0.000304826 -0.005781711 - 35 8 -0.001171975 -0.012064662 0.005807843 - 36 6 -0.003184389 0.002858234 -0.000976109 - 37 6 -0.006089034 -0.003079792 0.004909131 - 38 6 0.000775184 0.000151158 -0.001279097 - 39 6 0.002752823 0.006661209 -0.003079038 - 40 1 0.000439981 0.000746909 -0.000816136 - 41 1 -0.000846711 -0.000554973 0.001213430 - 42 1 0.001363402 -0.001355590 0.001218565 - 43 1 -0.058580449 0.047049992 -0.017808427 - 44 1 -0.000281912 -0.000083386 -0.000059566 - 45 1 0.000117787 -0.000211845 0.000051686 - 46 1 0.000207394 0.000296441 0.000057027 - 47 1 -0.000617828 0.000617804 -0.001142651 - 48 1 0.152874931 -0.006396123 -0.058781037 - 49 1 0.000006749 0.001017893 -0.000725556 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.152874931 RMS 0.017993144 - Leave Link 716 at Wed May 18 22:31:35 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.207929391 RMS 0.030106474 - Search for a local minimum. - Step number 23 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .30106D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 23 22 - DE= 2.57D-03 DEPred=-9.27D-02 R=-2.77D-02 - Trust test=-2.77D-02 RLast= 1.03D-01 DXMaxT set to 5.00D-02 - ITU= -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 - ITU= 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -737.47056 -0.21564 -0.00520 0.00000 0.00000 - Eigenvalues --- 0.00002 0.00031 0.00050 0.00096 0.00233 - Eigenvalues --- 0.00298 0.00350 0.00408 0.00443 0.00522 - Eigenvalues --- 0.00647 0.00759 0.00895 0.01114 0.01239 - Eigenvalues --- 0.01302 0.01765 0.01936 0.02443 0.02561 - Eigenvalues --- 0.02905 0.03241 0.03502 0.03525 0.03970 - Eigenvalues --- 0.04206 0.04307 0.04480 0.04628 0.04703 - Eigenvalues --- 0.04884 0.05094 0.05282 0.05443 0.05602 - Eigenvalues --- 0.05645 0.05926 0.06175 0.06208 0.06230 - Eigenvalues --- 0.06290 0.06321 0.06350 0.06372 0.06426 - Eigenvalues --- 0.06472 0.06576 0.06766 0.06939 0.07331 - Eigenvalues --- 0.07721 0.08065 0.08192 0.08338 0.08503 - Eigenvalues --- 0.08575 0.08873 0.09009 0.09162 0.10253 - Eigenvalues --- 0.10704 0.11289 0.11812 0.12004 0.12329 - Eigenvalues --- 0.12942 0.13152 0.13410 0.13494 0.13563 - Eigenvalues --- 0.13752 0.15032 0.15846 0.16130 0.17543 - Eigenvalues --- 0.18018 0.18147 0.18364 0.18707 0.18925 - Eigenvalues --- 0.19043 0.19100 0.19345 0.19545 0.19886 - Eigenvalues --- 0.20167 0.20950 0.23018 0.23896 0.24935 - Eigenvalues --- 0.27674 0.27987 0.28099 0.29444 0.30113 - Eigenvalues --- 0.30802 0.31205 0.32024 0.32699 0.33054 - Eigenvalues --- 0.33672 0.33964 0.34005 0.34042 0.34122 - Eigenvalues --- 0.34220 0.34279 0.34351 0.34396 0.34435 - Eigenvalues --- 0.34493 0.34553 0.34581 0.34641 0.34803 - Eigenvalues --- 0.35036 0.35084 0.35286 0.35326 0.35527 - Eigenvalues --- 0.35670 0.35680 0.35796 0.35969 0.36081 - Eigenvalues --- 0.36215 0.36775 0.37583 0.37726 0.38066 - Eigenvalues --- 0.39718 0.46995 4.67213 7.19775 10.67242 - Eigenvalues --- 18.83666 - Eigenvalue 1 is -7.37D+02 should be greater than 0.000000 Eigenvector: - A4 R16 A31 A14 D33 - 1 -0.28669 0.23020 -0.22461 -0.22006 -0.21831 - D15 R1 D34 D16 A106 - 1 -0.20449 -0.18651 -0.18362 -0.17198 0.17142 - Eigenvalue 2 is -2.16D-01 should be greater than 0.000000 Eigenvector: - R12 R45 A14 R16 D137 - 1 0.48286 0.27465 -0.26850 -0.23015 -0.18834 - A15 R1 D52 D138 D45 - 1 0.17457 -0.16363 0.13875 -0.13584 0.13544 - Eigenvalue 3 is -5.20D-03 should be greater than 0.000000 Eigenvector: - R12 A14 R6 D57 A77 - 1 -0.27019 -0.23898 0.22762 -0.18165 0.18158 - A13 A78 A7 D53 D7 - 1 0.17938 -0.16631 0.15415 0.15412 -0.15209 - RFO step: Lambda=-7.37470636D+02 EMin=-7.37470555D+02 - I= 1 Eig= -7.37D+02 Dot1= -3.05D-02 - I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F - I= 2 Eig= -2.16D-01 Dot1= 7.38D-03 - I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F - I= 3 Eig= -5.20D-03 Dot1= 2.87D-03 - I= 3 Stepn= 3.13D-02 RXN= 1.43D-01 EDone=F - Mixed 3 eigenvectors in step. Raw Step.Grad= 4.07D-02. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 1.43D-01 in eigenvector direction(s). Step.Grad= -1.83D-03. - Quartic linear search produced a step of -0.62861. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size not scaled. - Iteration 1 RMS(Cart)= 0.04290222 RMS(Int)= 0.00050914 - Iteration 2 RMS(Cart)= 0.00083712 RMS(Int)= 0.00004163 - Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004162 - ITry= 1 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96166 0.01190 0.00161 0.01538 0.01701 3.97867 - R2 3.93585 -0.00892 0.00501 0.00737 0.01241 3.94826 - R3 3.97313 0.00545 0.00109 0.00197 0.00307 3.97619 - R4 3.95485 -0.00263 0.00320 -0.00049 0.00271 3.95757 - R5 3.93969 -0.01211 0.00083 0.01214 0.01295 3.95263 - R6 3.95295 0.11384 0.00953 0.02563 0.03513 3.98807 - R7 2.70296 0.01141 -0.00061 0.00337 0.00274 2.70570 - R8 2.71084 0.02290 -0.00321 0.00427 0.00105 2.71189 - R9 2.69944 0.01090 0.00183 -0.00780 -0.00598 2.69345 - R10 2.70411 -0.00102 0.00032 -0.00303 -0.00271 2.70140 - R11 2.84508 0.00051 0.00154 -0.00514 -0.00366 2.84143 - R12 2.08686 -0.00521 -0.00395 0.03137 0.02743 2.11428 - R13 2.06388 -0.00011 0.00029 -0.00041 -0.00012 2.06376 - R14 2.06357 -0.00006 0.00000 -0.00055 -0.00055 2.06302 - R15 2.06826 -0.00020 -0.00020 -0.00271 -0.00291 2.06535 - R16 2.05082 -0.10135 0.00418 -0.03862 -0.03444 2.01639 - R17 2.05308 0.00077 0.00066 0.00174 0.00240 2.05548 - R18 2.06103 -0.00091 -0.00004 -0.00078 -0.00081 2.06022 - R19 2.05418 -0.00095 0.00054 -0.00045 0.00009 2.05426 - R20 2.06200 -0.00023 -0.00037 -0.00067 -0.00104 2.06096 - R21 2.06352 0.00109 0.00043 0.00052 0.00095 2.06447 - R22 2.70501 0.00390 -0.00027 0.00166 0.00138 2.70640 - R23 2.70270 -0.00235 0.00120 0.00070 0.00190 2.70460 - R24 2.70016 -0.00880 0.00083 -0.00332 -0.00250 2.69766 - R25 2.70509 0.00212 -0.00001 0.00151 0.00150 2.70659 - R26 2.84595 0.00291 -0.00020 0.00037 0.00017 2.84612 - R27 2.06722 -0.00007 0.00060 0.00007 0.00067 2.06789 - R28 2.06377 -0.00017 -0.00008 -0.00036 -0.00044 2.06333 - R29 2.06379 0.00057 0.00019 0.00034 0.00053 2.06432 - R30 2.06859 0.00002 0.00008 0.00008 0.00016 2.06875 - R31 2.06206 0.00106 -0.00014 0.00035 0.00021 2.06228 - R32 2.06578 -0.00120 -0.00031 -0.00070 -0.00101 2.06477 - R33 2.05361 -0.00070 0.00036 0.00073 0.00109 2.05471 - R34 2.06564 -0.00108 -0.00043 -0.00115 -0.00158 2.06406 - R35 2.05444 0.00134 -0.00027 -0.00082 -0.00110 2.05334 - R36 2.06030 0.00003 0.00027 0.00048 0.00075 2.06105 - R37 2.72394 -0.01243 -0.00957 0.00338 -0.00615 2.71779 - R38 2.70727 -0.00197 -0.00068 -0.00181 -0.00250 2.70478 - R39 2.69417 0.03579 0.00216 -0.00193 0.00025 2.69441 - R40 2.66619 0.11513 0.01896 0.00542 0.02439 2.69058 - R41 2.86705 -0.00116 -0.00754 -0.00330 -0.01081 2.85624 - R42 2.06748 0.00091 0.00023 0.00139 0.00162 2.06910 - R43 2.06324 -0.00072 -0.00002 -0.00004 -0.00006 2.06318 - R44 2.06309 0.00129 0.00058 0.00057 0.00115 2.06424 - R45 2.07537 0.07416 -0.00311 0.00778 0.00467 2.08004 - R46 2.06064 0.00015 0.00050 0.00018 0.00069 2.06132 - R47 2.06347 0.00078 0.00040 0.00047 0.00086 2.06434 - R48 2.05451 -0.00056 -0.00007 -0.00096 -0.00103 2.05348 - R49 2.06213 0.00060 -0.00048 -0.00078 -0.00126 2.06087 - R50 2.05847 -0.07055 0.00381 -0.01283 -0.00901 2.04946 - R51 2.05348 0.00048 0.00079 0.00174 0.00253 2.05601 - A1 1.36457 0.02259 -0.00206 -0.00291 -0.00504 1.35954 - A2 1.62999 -0.06904 -0.00266 -0.02283 -0.02547 1.60452 - A3 1.64588 -0.02669 -0.00264 0.00529 0.00273 1.64861 - A4 1.67042 0.10829 0.00773 0.04039 0.04806 1.71848 - A5 1.62815 0.00597 0.00112 -0.00220 -0.00106 1.62708 - A6 1.68536 -0.00996 -0.00008 -0.00411 -0.00423 1.68113 - A7 1.61884 -0.00024 0.00607 0.00927 0.01543 1.63427 - A8 1.35197 -0.00249 0.00024 0.00061 0.00085 1.35282 - A9 1.67164 0.00863 0.00322 0.00385 0.00701 1.67865 - A10 1.65311 -0.04289 -0.00443 -0.01702 -0.02138 1.63174 - A11 1.64073 -0.00063 -0.00440 0.00516 0.00080 1.64153 - A12 1.35689 0.01973 -0.00018 -0.00762 -0.00776 1.34913 - A13 1.97741 -0.01566 0.00363 -0.00082 0.00285 1.98025 - A14 2.21483 -0.00856 -0.00942 0.00326 -0.00619 2.20865 - A15 1.95872 0.03715 0.00375 0.00125 0.00500 1.96372 - A16 1.97183 -0.02174 0.00082 0.00280 0.00366 1.97549 - A17 2.22734 0.03037 0.00071 0.00561 0.00630 2.23365 - A18 1.98157 -0.01089 -0.00215 -0.00969 -0.01186 1.96971 - A19 1.89077 -0.00564 -0.00058 -0.00013 -0.00074 1.89003 - A20 1.89793 0.00037 -0.00021 -0.00177 -0.00198 1.89595 - A21 1.91599 0.00219 0.00082 0.00141 0.00224 1.91823 - A22 1.93708 0.01054 0.00114 0.00566 0.00682 1.94389 - A23 1.91779 -0.00596 0.00030 -0.00370 -0.00339 1.91440 - A24 1.90412 -0.00145 -0.00146 -0.00144 -0.00290 1.90122 - A25 1.88088 0.03557 0.00012 0.00865 0.00873 1.88962 - A26 1.91807 -0.00970 0.00021 -0.00152 -0.00137 1.91671 - A27 1.90377 -0.01016 -0.00012 -0.00417 -0.00426 1.89950 - A28 1.90804 0.00833 0.00252 0.00555 0.00805 1.91609 - A29 1.95413 -0.02899 -0.00246 -0.00920 -0.01163 1.94251 - A30 1.89886 0.00492 -0.00027 0.00072 0.00046 1.89932 - A31 1.91091 0.09492 -0.00546 0.02712 0.02161 1.93252 - A32 1.87901 -0.01677 0.00033 0.00226 0.00255 1.88156 - A33 1.90502 -0.01195 0.00597 -0.00588 0.00007 1.90509 - A34 1.92918 -0.03145 -0.00115 -0.00516 -0.00639 1.92279 - A35 1.91443 -0.02969 0.00270 -0.01432 -0.01166 1.90277 - A36 1.92480 -0.00340 -0.00240 -0.00338 -0.00578 1.91902 - A37 1.87070 0.00215 0.00130 0.00085 0.00216 1.87286 - A38 1.91033 -0.00039 0.00048 0.00050 0.00097 1.91130 - A39 1.92630 -0.00270 -0.00146 -0.00219 -0.00365 1.92265 - A40 1.92046 0.00057 -0.00009 0.00029 0.00019 1.92066 - A41 1.91973 0.00032 0.00022 0.00117 0.00140 1.92113 - A42 1.91587 0.00008 -0.00042 -0.00059 -0.00101 1.91486 - A43 1.98732 -0.00285 -0.00007 -0.00236 -0.00242 1.98490 - A44 2.23186 0.00750 0.00016 0.00256 0.00271 2.23457 - A45 1.96921 -0.00268 -0.00004 0.00040 0.00036 1.96957 - A46 1.97637 0.00692 -0.00107 0.00096 -0.00010 1.97627 - A47 2.21514 -0.01066 0.00389 0.00112 0.00500 2.22014 - A48 1.98101 0.00460 -0.00282 -0.00222 -0.00503 1.97598 - A49 1.87940 0.00101 0.00133 0.00147 0.00280 1.88219 - 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D140 2.91789 -0.00744 -0.00291 -0.01541 -0.01836 2.89953 - D141 -1.26368 -0.00702 0.00047 -0.01247 -0.01209 -1.27578 - D142 -1.26891 0.00677 -0.00062 -0.00250 -0.00310 -1.27202 - D143 0.83100 -0.00398 -0.00328 -0.00750 -0.01078 0.82022 - D144 2.93261 -0.00355 0.00010 -0.00456 -0.00451 2.92810 - D145 2.91061 0.01375 -0.00119 -0.00064 -0.00176 2.90885 - D146 -1.27266 0.00300 -0.00386 -0.00564 -0.00943 -1.28209 - D147 0.82895 0.00343 -0.00048 -0.00270 -0.00317 0.82578 - Item Value Threshold Converged? - Maximum Force 0.207929 0.000015 NO - RMS Force 0.030106 0.000010 NO - Maximum Displacement 0.237389 0.000060 NO - RMS Displacement 0.043136 0.000040 NO - Predicted change in Energy=-5.797238D+00 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:31:36 2022, MaxMem= 6039797760 cpu: 7.4 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.366777 42.101301 23.440000 - 2 8 0 37.073155 43.747751 23.219678 - 3 8 0 39.545980 43.680770 24.132858 - 4 6 0 37.723688 45.011188 23.394526 - 5 6 0 38.792455 44.850986 24.439963 - 6 6 0 35.936788 43.830909 22.347219 - 7 6 0 40.777701 43.608163 24.854745 - 8 1 0 38.157380 45.328728 22.413271 - 9 1 0 36.999237 45.760444 23.720806 - 10 1 0 39.447240 45.724519 24.435889 - 11 1 0 38.358936 44.739890 25.437074 - 12 1 0 36.228999 44.166868 21.377535 - 13 1 0 35.493595 42.839664 22.282896 - 14 1 0 35.216011 44.534308 22.764701 - 15 1 0 41.262440 42.676431 24.574346 - 16 1 0 41.409447 44.454693 24.583228 - 17 1 0 40.585274 43.621906 25.930045 - 18 8 0 39.696105 40.637082 24.158493 - 19 8 0 37.533266 41.604448 25.295881 - 20 6 0 39.215333 39.938954 25.312862 - 21 6 0 38.442958 40.918918 26.156336 - 22 6 0 40.665378 39.887187 23.419211 - 23 6 0 36.512578 42.316049 26.005251 - 24 1 0 38.581087 39.108088 24.989064 - 25 1 0 40.056146 39.542779 25.885796 - 26 1 0 37.889830 40.385204 26.932554 - 27 1 0 39.105316 41.649286 26.632031 - 28 1 0 41.553878 39.734128 24.034109 - 29 1 0 40.249083 38.920201 23.126847 - 30 1 0 40.921679 40.466063 22.535220 - 31 1 0 36.958542 43.070620 26.656981 - 32 1 0 35.876548 42.796212 25.266626 - 33 1 0 35.928679 41.614962 26.602816 - 34 8 0 37.140593 40.786850 22.370576 - 35 8 0 39.229842 42.124613 21.514293 - 36 6 0 37.740869 40.324996 21.147972 - 37 6 0 38.469358 41.477863 20.496283 - 38 6 0 36.181962 39.869073 22.906625 - 39 6 0 40.082005 43.117123 20.952216 - 40 1 0 38.432256 39.511023 21.389388 - 41 1 0 36.969777 39.945877 20.474413 - 42 1 0 39.127940 41.100331 19.710809 - 43 1 0 37.796910 42.223115 20.044646 - 44 1 0 35.350686 39.761800 22.208534 - 45 1 0 36.647859 38.896129 23.078832 - 46 1 0 35.827462 40.281321 23.847478 - 47 1 0 40.795239 42.643976 20.276378 - 48 1 0 39.474001 43.830166 20.406234 - 49 1 0 40.606328 43.604944 21.771265 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.105421 0.000000 - 3 O 2.089329 2.636902 0.000000 - 4 C 2.980449 1.431796 2.374004 0.000000 - 5 C 2.956670 2.379541 1.425313 1.503618 0.000000 - 6 C 3.176563 1.435071 4.029555 2.383888 3.684422 - 7 C 3.175641 4.051740 1.429521 3.664385 2.378624 - 8 H 3.393273 2.079741 2.756983 1.118830 2.176933 - 9 H 3.916420 2.075458 3.313719 1.092095 2.135400 - 10 H 3.909847 3.320100 2.068450 2.136331 1.091705 - 11 H 3.309158 2.748531 2.057131 2.156188 1.092937 - 12 H 3.618069 2.069239 4.339408 2.648627 4.051887 - 13 H 3.184218 2.048706 4.533393 3.305232 4.425024 - 14 H 4.037682 2.067525 4.620499 2.629171 3.962037 - 15 H 3.162654 4.531331 2.037116 4.400662 3.293565 - 16 H 4.012888 4.600268 2.067437 3.912482 2.650701 - 17 H 3.665283 4.438120 2.076891 4.067878 2.635371 - 18 O 2.104111 4.175824 3.047495 4.858691 4.318887 - 19 O 2.094254 3.019283 3.116850 3.906058 3.585827 - 20 C 2.983857 4.845336 3.937375 5.624284 5.006878 - 21 C 2.963497 4.301467 3.597074 4.989150 4.304560 - 22 C 3.191599 5.277105 4.019156 5.908430 5.402692 - 23 C 3.172488 3.181734 3.817046 3.942898 3.751515 - 24 H 3.377107 5.189514 4.751160 6.174486 5.772959 - 25 H 3.921980 5.804155 4.522834 6.445951 5.644857 - 26 H 3.920510 5.075345 4.630538 5.826231 5.193356 - 27 H 3.307389 4.491925 3.250689 4.867517 3.892804 - 28 H 4.014235 6.070366 4.429152 6.551853 5.828585 - 29 H 3.709520 5.779306 4.916241 6.599197 6.246619 - 30 H 3.165463 5.103831 3.844390 5.623497 5.233468 - 31 H 3.643031 3.505239 3.665831 3.872321 3.383506 - 32 H 3.165549 2.554856 3.941142 3.438430 3.661690 - 33 H 4.022965 4.159836 4.842842 5.004951 4.832286 - 34 O 2.091644 3.080983 4.155274 4.385602 4.850589 - 35 O 2.110396 3.192837 3.062425 3.759799 4.022929 - 36 C 2.966548 4.056237 4.840371 5.196893 5.694525 - 37 C 3.010758 3.810335 4.385954 4.630359 5.199516 - 38 C 3.168713 3.992038 5.229656 5.390391 5.829687 - 39 C 3.187942 3.819981 3.274371 3.887675 4.102877 - 40 H 3.304366 4.811131 5.114079 5.896988 6.160434 - 41 H 3.923285 4.690566 5.828419 5.895152 6.565655 - 42 H 3.935502 4.852127 5.136920 5.553062 6.045235 - 43 H 3.444999 3.595715 4.679475 4.358946 5.216860 - 44 H 4.010807 4.458376 6.054902 5.881649 6.536425 - 45 H 3.654894 4.872264 5.692352 6.216994 6.473970 - 46 H 3.150632 3.736579 5.046293 5.115905 5.479421 - 47 H 4.024975 4.871883 4.184260 4.976039 5.120300 - 48 H 3.663148 3.699502 3.730312 3.659002 4.216343 - 49 H 3.171941 3.821205 2.589828 3.594734 3.459004 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456348 0.000000 - 8 H 2.679338 3.973313 0.000000 - 9 H 2.595890 4.493876 1.799255 0.000000 - 10 H 4.502396 2.534665 2.431332 2.550560 0.000000 - 11 H 4.029919 2.733192 3.087189 2.415758 1.776590 - 12 H 1.067026 5.752724 2.478169 2.936609 4.704985 - 13 H 1.087715 5.926785 3.648039 3.586852 5.346876 - 14 H 1.090221 6.013188 3.066962 2.365892 4.702422 - 15 H 5.886890 1.087069 4.620208 5.330531 3.550346 - 16 H 5.944647 1.090613 4.006069 4.679605 2.341884 - 17 H 5.872711 1.092469 4.601696 4.723742 2.819326 - 18 O 5.254874 3.237582 5.236890 5.806333 5.101067 - 19 O 4.024981 3.838729 4.750707 4.476422 4.623620 - 20 C 5.889923 4.014220 6.211002 6.429266 5.856246 - 21 C 5.410170 3.791728 5.791244 5.608610 5.202145 - 22 C 6.249933 3.989868 6.075553 6.930130 6.049127 - 23 C 4.000941 4.602662 4.968291 4.161656 4.763696 - 24 H 6.023013 5.009374 6.746154 6.954464 6.695773 - 25 H 6.919443 4.255709 7.010061 7.258873 6.378629 - 26 H 6.059088 4.800475 6.703277 6.324689 6.096486 - 27 H 5.758355 3.129349 5.677571 5.460075 4.641926 - 28 H 7.154083 4.035349 6.742615 7.560383 6.362714 - 29 H 6.581699 5.024148 6.778911 7.596263 6.975334 - 30 H 6.017197 3.908161 5.594795 6.694896 5.782549 - 31 H 4.494003 4.257111 4.954325 3.982203 4.262634 - 32 H 3.097928 4.984999 4.444936 3.526565 4.692009 - 33 H 4.797977 5.526447 6.025898 5.161114 5.827890 - 34 O 3.273528 5.230627 4.654496 5.155555 5.828097 - 35 O 3.801238 3.969308 3.496382 4.802454 4.641369 - 36 C 4.121204 5.808761 5.178011 6.059174 6.548049 - 37 C 3.921313 5.372413 4.312927 5.558714 5.874592 - 38 C 4.008639 6.236729 5.826964 6.003256 6.876550 - 39 C 4.431517 3.994352 3.275677 4.914844 4.397433 - 40 H 5.079982 5.856310 5.913509 6.822340 6.994204 - 41 H 4.434855 6.862939 5.843343 6.659514 7.431273 - 42 H 4.958847 5.955755 5.111226 6.506005 6.619022 - 43 H 3.368516 5.825850 3.922392 5.163636 5.853754 - 44 H 4.113441 7.158871 6.237799 6.402220 7.569470 - 45 H 5.039140 6.512506 6.640780 6.903218 7.503669 - 46 H 3.855165 6.048747 5.741235 5.604453 6.563339 - 47 H 5.413108 4.678825 4.328107 5.998840 5.348680 - 48 H 4.034761 4.640923 2.829731 4.564736 4.452798 - 49 H 4.710348 3.088240 3.062833 4.632277 3.596707 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.620048 0.000000 - 13 H 4.665821 1.766909 0.000000 - 14 H 4.130596 1.756526 1.783538 0.000000 - 15 H 3.665038 6.146261 6.209426 6.579196 0.000000 - 16 H 3.180567 6.098881 6.549592 6.455387 1.784350 - 17 H 2.539585 6.324513 6.311799 6.299275 1.786169 - 18 O 4.500647 5.675733 5.101993 6.099366 2.604857 - 19 O 3.245407 4.860097 3.842408 4.512274 3.946708 - 20 C 4.878302 6.502326 5.607686 6.603406 3.497118 - 21 C 3.888988 6.187708 5.233694 5.915016 3.679813 - 22 C 5.739354 6.493502 6.062646 7.191642 3.077451 - 23 C 3.099495 4.992164 3.894667 4.135568 4.973786 - 24 H 5.653960 6.645804 5.548028 6.761316 4.482713 - 25 H 5.485603 7.506909 6.683354 7.621254 3.604833 - 26 H 4.628154 6.922252 5.778031 6.460292 4.710134 - 27 H 3.396593 6.497780 5.777241 6.197281 3.153139 - 28 H 6.101936 7.420304 7.031226 8.051191 3.005651 - 29 H 6.540535 6.837301 6.220058 7.548587 4.151073 - 30 H 5.766629 6.087482 5.929734 7.011271 3.026530 - 31 H 2.497147 5.441190 4.618662 4.508730 4.797530 - 32 H 3.157402 4.138592 3.008519 3.117197 5.431522 - 33 H 4.126776 5.822884 4.511197 4.874587 5.804344 - 34 O 5.149204 3.638909 2.633313 4.231170 5.041502 - 35 O 4.794409 3.632433 3.880927 4.845718 3.714819 - 36 C 6.186251 4.135025 3.558349 5.167884 5.447086 - 37 C 5.921523 3.609233 3.728492 5.007179 5.086105 - 38 C 5.904850 4.561948 3.112442 4.766300 6.039355 - 39 C 5.071124 4.016033 4.785520 5.382510 3.835031 - 40 H 6.612881 5.150862 4.529232 6.121202 5.307891 - 41 H 7.038489 4.379629 3.718027 5.419854 6.533936 - 42 H 6.828461 4.537123 4.780102 6.035034 5.540232 - 43 H 5.977317 2.830745 3.270345 4.404696 5.721326 - 44 H 6.652400 4.567999 3.082077 4.806692 7.002926 - 45 H 6.529827 5.554327 4.185369 5.825627 6.149927 - 46 H 5.367869 4.621615 3.017367 4.431047 5.983634 - 47 H 6.079574 4.937843 5.672023 6.394755 4.323408 - 48 H 5.232621 3.403943 4.510719 4.918196 4.680040 - 49 H 4.447138 4.430778 5.194946 5.559330 3.024877 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785136 0.000000 - 18 O 4.205959 3.583042 0.000000 - 19 O 4.863800 3.713092 2.628179 0.000000 - 20 C 5.073303 3.977661 1.432163 2.367173 0.000000 - 21 C 4.876108 3.456424 2.375118 1.427541 1.506101 - 22 C 4.771865 4.500982 1.431213 4.034973 2.385629 - 23 C 5.529491 4.277589 4.045279 1.432265 3.665360 - 24 H 6.062219 5.027600 2.066624 2.724680 1.094281 - 25 H 5.258803 4.113540 2.076224 3.311104 1.091868 - 26 H 5.870926 4.329744 3.319862 2.071809 2.139976 - 27 H 4.168564 2.564038 2.737148 2.063649 2.162763 - 28 H 4.754590 4.432560 2.069327 4.610367 2.673192 - 29 H 5.839357 5.484248 2.077922 4.391533 2.623959 - 30 H 4.510147 4.647296 2.041150 4.516472 3.302235 - 31 H 5.101634 3.739725 4.433825 2.081480 4.087431 - 32 H 5.816404 4.826385 4.525352 2.041046 4.394717 - 33 H 6.494738 5.115107 4.596135 2.069513 3.908334 - 34 O 6.047480 5.707293 3.122454 3.062689 3.698718 - 35 O 4.426998 4.855713 3.069518 4.177242 4.382515 - 36 C 6.504909 6.467494 3.603274 4.345716 4.435017 - 37 C 5.848825 6.212873 3.952671 4.891670 5.111179 - 38 C 7.153007 6.527939 3.808703 3.247475 3.872493 - 39 C 4.090898 5.028605 4.071822 5.258487 5.465081 - 40 H 6.595768 6.492489 3.245499 4.522311 4.023677 - 41 H 7.544697 7.506592 4.634984 5.129808 5.334149 - 42 H 6.340149 6.867392 4.507694 5.830107 5.721838 - 43 H 6.215231 6.661045 4.800644 5.294122 5.914678 - 44 H 8.023154 7.493395 4.842637 4.206033 4.960215 - 45 H 7.472186 6.779795 3.672655 3.610297 3.559536 - 46 H 7.008346 6.175222 3.897396 2.599673 3.707052 - 47 H 4.712208 5.741462 4.506277 6.075895 5.931223 - 48 H 4.645779 5.638332 4.931993 5.712173 6.267649 - 49 H 3.045359 4.158868 3.916066 5.086120 5.283679 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.673619 0.000000 - 23 C 2.387712 5.461934 0.000000 - 24 H 2.158867 2.723178 3.949984 0.000000 - 25 H 2.137598 2.563947 4.501352 1.780136 0.000000 - 26 H 1.092390 4.505027 2.546542 2.426111 2.549177 - 27 H 1.094733 3.982588 2.749493 3.071131 2.428645 - 28 H 3.947834 1.091311 5.997200 3.184548 2.389259 - 29 H 4.053981 1.092629 5.811924 2.507063 2.834895 - 30 H 4.411532 1.087303 5.907938 3.652919 3.581615 - 31 H 2.661571 5.861573 1.092251 4.595243 4.757682 - 32 H 3.301860 5.899853 1.086581 4.581902 5.332658 - 33 H 2.646776 5.962958 1.090663 3.990474 4.673761 - 34 O 4.005692 3.785912 3.992958 3.427789 4.733385 - 35 O 4.860190 3.270405 5.252511 4.646971 5.143801 - 36 C 5.092090 3.728666 5.391303 4.115922 5.330980 - 37 C 5.687646 3.987012 5.905952 5.080689 5.942163 - 38 C 4.095717 4.512659 3.962130 3.266719 4.898085 - 39 C 5.882299 4.105956 6.238244 5.883983 6.092358 - 40 H 4.970520 3.041136 5.732322 3.625213 4.780765 - 41 H 5.949900 4.725753 6.034642 4.866239 6.242694 - 42 H 6.484360 4.193767 6.923733 5.668162 6.435683 - 43 H 6.282600 5.007231 6.098111 5.896236 6.812297 - 44 H 5.146475 5.452285 4.721148 4.312096 5.975917 - 45 H 4.096960 4.151929 4.503119 2.726038 4.462469 - 46 H 3.546572 4.872801 3.043926 3.203459 4.752048 - 47 H 6.563760 4.182600 7.160216 6.293995 6.452073 - 48 H 6.527027 5.103380 6.512415 6.640605 6.981846 - 49 H 5.578867 4.067055 6.028820 5.888764 5.808034 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779219 0.000000 - 28 H 4.717004 4.051232 0.000000 - 29 H 4.711233 4.587202 1.785523 0.000000 - 30 H 5.341834 4.634982 1.783837 1.786644 0.000000 - 31 H 2.855643 2.574772 6.255298 6.365178 6.283239 - 32 H 3.555500 3.688456 6.567155 6.222634 6.192214 - 33 H 2.338193 3.176956 6.463640 6.165224 6.541816 - 34 O 4.640508 4.771156 4.832457 3.703921 3.798239 - 35 O 5.846257 5.141273 4.179119 3.729268 2.579805 - 36 C 5.786812 5.804340 4.818500 3.490062 3.473025 - 37 C 6.554032 6.171000 5.007104 4.077858 3.345875 - 38 C 4.403556 5.059032 5.490620 4.182145 4.791582 - 39 C 6.930617 5.947165 4.807196 4.729809 3.199855 - 40 H 5.637828 5.701796 4.097420 2.582382 2.902112 - 41 H 6.538125 6.736348 5.807775 4.340652 4.487208 - 42 H 7.361924 6.942995 5.142238 4.204670 3.405451 - 43 H 7.129504 6.740538 6.018778 5.140269 4.365131 - 44 H 5.399282 6.101407 6.466303 5.054294 5.624826 - 45 H 4.314047 5.122908 5.067921 3.601625 4.585384 - 46 H 3.712391 4.513246 5.755527 4.682168 5.263763 - 47 H 7.605795 6.651283 4.812825 4.721224 3.140327 - 48 H 7.547861 6.607020 5.853622 5.666590 4.236217 - 49 H 6.662206 5.450201 4.582743 4.889995 3.245867 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783002 0.000000 - 33 H 1.783953 1.784229 0.000000 - 34 O 4.860248 3.744656 4.479548 0.000000 - 35 O 5.700962 5.076970 6.086911 2.624461 0.000000 - 36 C 6.204810 5.152272 5.890956 1.438194 2.364287 - 37 C 6.540156 5.587206 6.615405 2.399186 1.425822 - 38 C 4.991808 3.772403 4.095620 1.431306 4.039260 - 39 C 6.504040 6.033489 7.171881 4.011711 1.423794 - 40 H 6.526109 5.688328 6.154208 2.063700 2.735434 - 41 H 6.927358 5.681977 6.436385 2.081309 3.306983 - 42 H 7.539074 6.656926 7.615765 3.334993 2.076559 - 43 H 6.718936 5.593327 6.846147 2.811328 2.054960 - 44 H 5.772535 4.340059 4.803956 2.068998 4.594857 - 45 H 5.506909 4.537842 4.508628 2.078278 4.420128 - 46 H 4.117382 2.888090 3.062797 2.039880 4.518592 - 47 H 7.457504 7.008514 8.047738 4.603370 2.062193 - 48 H 6.780581 6.134666 7.474895 4.308736 2.048491 - 49 H 6.120627 5.936532 7.013153 4.506900 2.037677 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.511455 0.000000 - 38 C 2.393934 3.691901 0.000000 - 39 C 3.649002 2.344287 5.438739 0.000000 - 40 H 1.094920 2.160434 2.737523 3.989580 0.000000 - 41 H 1.091785 2.143875 2.557774 4.468899 1.779079 - 42 H 2.142556 1.092351 4.517524 2.553191 2.414023 - 43 H 2.196207 1.100710 4.042338 2.616218 3.093128 - 44 H 2.674876 3.950037 1.090806 5.934805 3.198432 - 45 H 2.639044 4.080781 1.092399 5.842316 2.533059 - 46 H 3.309134 4.431911 1.086657 5.875837 3.663403 - 47 H 3.932749 2.611111 5.991712 1.090563 4.078955 - 48 H 3.979967 2.559442 5.725358 1.084525 4.550474 - 49 H 4.399706 3.273636 5.900915 1.087991 4.651087 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563888 0.000000 - 43 H 2.460622 1.773057 0.000000 - 44 H 2.379605 4.722070 4.089559 0.000000 - 45 H 2.826411 4.727885 4.647090 1.785907 0.000000 - 46 H 3.577007 5.354994 4.702215 1.784196 1.783992 - 47 H 4.685415 2.341494 3.036577 6.456262 6.253069 - 48 H 4.622065 2.838199 2.350743 6.066433 6.282880 - 49 H 5.319314 3.564295 3.575401 6.525545 6.289050 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.558483 0.000000 - 48 H 6.142776 1.780332 0.000000 - 49 H 6.180186 1.787130 1.787791 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3652715 0.3597989 0.3178932 - Leave Link 202 at Wed May 18 22:31:36 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2037.3493284181 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2928 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.60D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 219 - GePol: Fraction of low-weight points (<1% of avg) = 7.48% - GePol: Cavity surface area = 370.069 Ang**2 - GePol: Cavity volume = 452.907 Ang**3 - Leave Link 301 at Wed May 18 22:31:36 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50963 LenP2D= 108187. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:31:37 2022, MaxMem= 6039797760 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:31:38 2022, MaxMem= 6039797760 cpu: 5.0 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.037129 0.004952 -0.068477 - Rot= 1.000000 -0.000175 0.000274 -0.000081 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.031329 0.009152 -0.062617 - Rot= 1.000000 -0.000253 0.000146 -0.000113 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.71D-01 - Max alpha theta= 0.674 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 22:31:39 2022, MaxMem= 6039797760 cpu: 37.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25719552. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1133. - Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2816 381. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1133. - Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 2835 2816. - E= -1126.63847903687 - DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63847903687 IErMin= 1 ErrMin= 1.11D-03 - ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-03 BMatP= 2.04D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 33.061 Goal= None Shift= 0.000 - GapD= 33.061 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=8.58D-05 MaxDP=5.93D-03 OVMax= 6.18D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.57D-05 CP: 9.99D-01 - E= -1126.64066855343 Delta-E= -0.002189516558 Rises=F Damp=F - DIIS: error= 2.39D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64066855343 IErMin= 2 ErrMin= 2.39D-04 - ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-05 BMatP= 2.04D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 - Coeff-Com: -0.104D+00 0.110D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.104D+00 0.110D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.85D-05 MaxDP=7.68D-04 DE=-2.19D-03 OVMax= 2.14D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.25D-05 CP: 9.99D-01 1.16D+00 - E= -1126.64081662530 Delta-E= -0.000148071866 Rises=F Damp=F - DIIS: error= 9.86D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64081662530 IErMin= 3 ErrMin= 9.86D-05 - ErrMax= 9.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 7.45D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.537D-01 0.314D+00 0.740D+00 - Coeff: -0.537D-01 0.314D+00 0.740D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.92D-06 MaxDP=3.85D-04 DE=-1.48D-04 OVMax= 5.35D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.40D-06 CP: 9.99D-01 1.18D+00 1.08D+00 - E= -1126.64083248775 Delta-E= -0.000015862453 Rises=F Damp=F - DIIS: error= 5.21D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64083248775 IErMin= 4 ErrMin= 5.21D-05 - ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.72D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-02-0.843D-01 0.266D+00 0.819D+00 - Coeff: -0.129D-02-0.843D-01 0.266D+00 0.819D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.88D-06 MaxDP=1.71D-04 DE=-1.59D-05 OVMax= 2.84D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.70D-06 CP: 9.99D-01 1.19D+00 1.25D+00 1.10D+00 - E= -1126.64083587054 Delta-E= -0.000003382788 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64083587054 IErMin= 5 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 3.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.359D-02-0.576D-01 0.477D-01 0.320D+00 0.687D+00 - Coeff: 0.359D-02-0.576D-01 0.477D-01 0.320D+00 0.687D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.35D-07 MaxDP=3.98D-05 DE=-3.38D-06 OVMax= 8.70D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.41D-07 CP: 9.99D-01 1.19D+00 1.29D+00 1.18D+00 1.08D+00 - E= -1126.64083615819 Delta-E= -0.000000287650 Rises=F Damp=F - DIIS: error= 3.80D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64083615819 IErMin= 6 ErrMin= 3.80D-06 - ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 3.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.926D-03-0.464D-02-0.139D-01-0.104D-01 0.130D+00 0.898D+00 - Coeff: 0.926D-03-0.464D-02-0.139D-01-0.104D-01 0.130D+00 0.898D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.95D-07 MaxDP=2.15D-05 DE=-2.88D-07 OVMax= 4.14D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.58D-07 CP: 9.99D-01 1.19D+00 1.31D+00 1.22D+00 1.22D+00 - CP: 1.24D+00 - E= -1126.64083618013 Delta-E= -0.000000021942 Rises=F Damp=F - DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64083618013 IErMin= 7 ErrMin= 1.06D-06 - ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 1.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.175D-03 0.435D-02-0.606D-02-0.298D-01-0.443D-01 0.128D+00 - Coeff-Com: 0.948D+00 - Coeff: -0.175D-03 0.435D-02-0.606D-02-0.298D-01-0.443D-01 0.128D+00 - Coeff: 0.948D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=7.59D-06 DE=-2.19D-08 OVMax= 1.64D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.28D-08 CP: 9.99D-01 1.19D+00 1.31D+00 1.23D+00 1.27D+00 - CP: 1.37D+00 1.20D+00 - E= -1126.64083618211 Delta-E= -0.000000001978 Rises=F Damp=F - DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64083618211 IErMin= 8 ErrMin= 2.05D-07 - ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-11 BMatP= 9.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.840D-04 0.110D-02-0.355D-03-0.492D-02-0.161D-01-0.297D-01 - Coeff-Com: 0.189D+00 0.861D+00 - Coeff: -0.840D-04 0.110D-02-0.355D-03-0.492D-02-0.161D-01-0.297D-01 - Coeff: 0.189D+00 0.861D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.88D-08 MaxDP=1.51D-06 DE=-1.98D-09 OVMax= 4.21D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 9.99D-01 1.19D+00 1.31D+00 1.23D+00 1.28D+00 - CP: 1.39D+00 1.29D+00 1.18D+00 - E= -1126.64083618223 Delta-E= -0.000000000121 Rises=F Damp=F - DIIS: error= 7.34D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64083618223 IErMin= 9 ErrMin= 7.34D-08 - ErrMax= 7.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 8.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.762D-07-0.244D-03 0.647D-03 0.238D-02 0.116D-02-0.242D-01 - Coeff-Com: -0.665D-01 0.224D+00 0.863D+00 - Coeff: -0.762D-07-0.244D-03 0.647D-03 0.238D-02 0.116D-02-0.242D-01 - Coeff: -0.665D-01 0.224D+00 0.863D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.91D-09 MaxDP=5.98D-07 DE=-1.21D-10 OVMax= 1.62D-06 - - Error on total polarization charges = 0.03767 - SCF Done: E(RwB97X) = -1126.64083618 A.U. after 9 cycles - NFock= 9 Conv=0.99D-08 -V/T= 2.0042 - KE= 1.121886073826D+03 PE=-6.676393894371D+03 EE= 2.390517655945D+03 - Leave Link 502 at Wed May 18 22:37:58 2022, MaxMem= 6039797760 cpu: 10564.8 elap: 379.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50963 LenP2D= 108187. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 203 - Leave Link 701 at Wed May 18 22:38:03 2022, MaxMem= 6039797760 cpu: 136.8 elap: 5.0 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 22:38:03 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:41:17 2022, MaxMem= 6039797760 cpu: 5413.6 elap: 193.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45056794D+02 1.59104072D+02 8.86287769D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000248755 -0.000495495 -0.001398675 - 2 8 0.001397284 0.000642202 -0.001598040 - 3 8 0.000296116 -0.001481094 -0.001999742 - 4 6 0.004398502 0.003393866 -0.014973346 - 5 6 -0.000709616 0.001398980 0.001369579 - 6 6 -0.005309896 -0.004224015 0.016700486 - 7 6 0.000946220 -0.000930355 0.000412249 - 8 1 -0.005329797 -0.003624636 0.012740333 - 9 1 -0.000171498 0.000006911 -0.000592017 - 10 1 -0.000418231 0.000585035 -0.000217860 - 11 1 -0.000299445 0.000777954 0.001127896 - 12 1 0.006203789 0.004978781 -0.015794695 - 13 1 0.000705702 0.000260499 0.000333092 - 14 1 -0.000951477 -0.000315318 0.000972096 - 15 1 0.000370695 -0.000101879 0.000243559 - 16 1 0.000124596 0.000070418 -0.000021563 - 17 1 0.000179232 -0.000123539 0.000103416 - 18 8 -0.000545372 -0.000129953 0.000786144 - 19 8 -0.001855687 0.000732244 -0.000543028 - 20 6 0.000330427 0.000324123 0.000201449 - 21 6 0.000772963 -0.000459517 0.000436206 - 22 6 0.000283194 0.000062315 0.000060842 - 23 6 -0.000349769 -0.000860394 0.000087090 - 24 1 -0.000084670 -0.000063673 -0.000294396 - 25 1 0.000213138 -0.000091134 -0.000156738 - 26 1 0.000237349 -0.000237411 -0.000068933 - 27 1 0.000176059 -0.000133984 0.000050389 - 28 1 -0.000036228 -0.000116968 -0.000196877 - 29 1 0.000012891 -0.000064255 -0.000046102 - 30 1 0.000021136 -0.000186676 0.000057979 - 31 1 0.000325663 -0.000129363 0.000166730 - 32 1 -0.000108766 0.000086719 0.000206136 - 33 1 0.000221368 -0.000093903 -0.000087150 - 34 8 0.002862549 0.001328464 -0.004656754 - 35 8 -0.000036575 -0.002159284 0.000883917 - 36 6 -0.001898997 0.000613667 0.000299239 - 37 6 -0.006537888 -0.000168018 0.002361236 - 38 6 0.000323034 -0.000752477 -0.000716570 - 39 6 0.005513655 0.000678278 0.003747302 - 40 1 -0.000533736 0.000372320 -0.000545212 - 41 1 -0.000389036 0.000005445 0.000610677 - 42 1 0.000833323 -0.000884685 0.000710551 - 43 1 -0.000723755 -0.004928927 0.002458379 - 44 1 -0.000095627 -0.000018058 0.000000987 - 45 1 -0.000051510 0.000037633 0.000206304 - 46 1 0.000078492 0.000269387 0.000459388 - 47 1 0.000658119 0.000445777 0.000059491 - 48 1 -0.000752602 0.005169415 -0.002920940 - 49 1 -0.000046565 0.000534576 -0.001024504 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016700486 RMS 0.003017114 - Leave Link 716 at Wed May 18 22:41:17 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017637586 RMS 0.001738623 - Search for a local minimum. - Step number 24 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17386D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Iteration 1 RMS(Cart)= 0.04318926 RMS(Int)= 0.00050867 - Iteration 2 RMS(Cart)= 0.00080734 RMS(Int)= 0.00000034 - Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 24 23 22 - ITU= 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 - ITU= 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.62861. - Iteration 1 RMS(Cart)= 0.01258517 RMS(Int)= 0.00008033 - Iteration 2 RMS(Cart)= 0.00009810 RMS(Int)= 0.00003615 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003615 - ITry= 1 IFail=0 DXMaxC= 8.26D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96166 0.01190 0.00161 0.00000 0.01864 3.98030 - R2 3.93585 -0.00892 0.00501 0.00000 0.01744 3.95329 - R3 3.97313 0.00545 0.00109 0.00000 0.00415 3.97728 - R4 3.95485 -0.00263 0.00320 0.00000 0.00591 3.96077 - R5 3.93969 -0.01211 0.00083 0.00000 0.01373 3.95342 - R6 3.95295 0.11384 0.00953 0.00000 0.04464 3.99758 - R7 2.70296 0.01141 -0.00061 0.00000 0.00211 2.70507 - R8 2.71084 0.02290 -0.00321 0.00000 -0.00216 2.70868 - R9 2.69944 0.01090 0.00183 0.00000 -0.00416 2.69527 - R10 2.70411 -0.00102 0.00032 0.00000 -0.00238 2.70173 - R11 2.84508 0.00051 0.00154 0.00000 -0.00216 2.84293 - R12 2.08686 -0.00521 -0.00395 0.00000 0.02348 2.11034 - R13 2.06388 -0.00011 0.00029 0.00000 0.00016 2.06405 - R14 2.06357 -0.00006 0.00000 0.00000 -0.00055 2.06303 - R15 2.06826 -0.00020 -0.00020 0.00000 -0.00310 2.06516 - R16 2.05082 -0.10135 0.00418 0.00000 -0.03025 2.02057 - R17 2.05308 0.00077 0.00066 0.00000 0.00307 2.05615 - R18 2.06103 -0.00091 -0.00004 0.00000 -0.00085 2.06018 - R19 2.05418 -0.00095 0.00054 0.00000 0.00062 2.05480 - R20 2.06200 -0.00023 -0.00037 0.00000 -0.00141 2.06059 - R21 2.06352 0.00109 0.00043 0.00000 0.00138 2.06490 - R22 2.70501 0.00390 -0.00027 0.00000 0.00111 2.70612 - R23 2.70270 -0.00235 0.00120 0.00000 0.00310 2.70580 - R24 2.70016 -0.00880 0.00083 0.00000 -0.00167 2.69849 - R25 2.70509 0.00212 -0.00001 0.00000 0.00150 2.70658 - R26 2.84595 0.00291 -0.00020 0.00000 -0.00003 2.84592 - R27 2.06722 -0.00007 0.00060 0.00000 0.00127 2.06849 - R28 2.06377 -0.00017 -0.00008 0.00000 -0.00051 2.06326 - R29 2.06379 0.00057 0.00019 0.00000 0.00072 2.06451 - R30 2.06859 0.00002 0.00008 0.00000 0.00024 2.06883 - R31 2.06206 0.00106 -0.00014 0.00000 0.00007 2.06214 - R32 2.06578 -0.00120 -0.00031 0.00000 -0.00131 2.06446 - R33 2.05361 -0.00070 0.00036 0.00000 0.00146 2.05507 - R34 2.06564 -0.00108 -0.00043 0.00000 -0.00201 2.06362 - R35 2.05444 0.00134 -0.00027 0.00000 -0.00137 2.05307 - R36 2.06030 0.00003 0.00027 0.00000 0.00103 2.06133 - R37 2.72394 -0.01243 -0.00957 0.00000 -0.01574 2.70821 - R38 2.70727 -0.00197 -0.00068 0.00000 -0.00318 2.70409 - R39 2.69417 0.03579 0.00216 0.00000 0.00243 2.69659 - R40 2.66619 0.11513 0.01896 0.00000 0.04335 2.70954 - R41 2.86705 -0.00116 -0.00754 0.00000 -0.01827 2.84878 - 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D85 2.93423 -0.00732 0.00171 0.00000 0.00237 2.93660 - D86 -1.23781 -0.00468 0.00084 0.00000 0.00091 -1.23690 - D87 0.84734 -0.00358 0.00061 0.00000 0.00106 0.84840 - D88 2.51075 -0.00163 -0.00076 0.00000 -0.00277 2.50799 - D89 -1.66569 -0.00299 -0.00079 0.00000 -0.00328 -1.66897 - D90 0.42576 -0.00085 -0.00061 0.00000 -0.00138 0.42438 - D91 -1.11833 0.00188 -0.00065 0.00000 -0.00185 -1.12019 - D92 0.98841 0.00051 -0.00069 0.00000 -0.00237 0.98604 - D93 3.07986 0.00265 -0.00050 0.00000 -0.00047 3.07939 - D94 -0.71017 -0.00252 0.00028 0.00000 0.00157 -0.70860 - D95 -2.79463 -0.00146 -0.00012 0.00000 -0.00120 -2.79583 - D96 1.40483 -0.00087 0.00025 0.00000 0.00074 1.40557 - D97 2.88342 -0.00101 -0.00087 0.00000 -0.00080 2.88263 - D98 0.79896 0.00004 -0.00127 0.00000 -0.00356 0.79540 - D99 -1.28476 0.00063 -0.00090 0.00000 -0.00163 -1.28639 - D100 -1.55797 -0.00158 -0.00089 0.00000 -0.00310 -1.56107 - D101 0.52998 -0.00195 0.00019 0.00000 -0.00012 0.52986 - D102 2.61671 -0.00341 -0.00011 0.00000 -0.00104 2.61567 - D103 1.05773 0.00300 -0.00149 0.00000 -0.00447 1.05326 - D104 -3.13750 0.00263 -0.00041 0.00000 -0.00149 -3.13899 - D105 -1.05077 0.00116 -0.00070 0.00000 -0.00241 -1.05319 - D106 0.85198 0.00107 -0.00072 0.00000 -0.00193 0.85005 - D107 2.93759 -0.00030 -0.00020 0.00000 0.00016 2.93776 - D108 -1.23617 0.00134 -0.00070 0.00000 -0.00095 -1.23712 - D109 -1.23421 -0.00050 -0.00020 0.00000 -0.00140 -1.23561 - D110 0.85140 -0.00187 0.00032 0.00000 0.00070 0.85210 - D111 2.96082 -0.00023 -0.00018 0.00000 -0.00042 2.96040 - D112 2.94078 0.00028 0.00017 0.00000 0.00008 2.94086 - D113 -1.25679 -0.00109 0.00069 0.00000 0.00218 -1.25462 - D114 0.85262 0.00055 0.00019 0.00000 0.00106 0.85369 - D115 -0.71340 0.02798 0.00544 0.00000 0.02215 -0.69125 - D116 1.41099 0.01316 0.00110 0.00000 0.00097 1.41197 - D117 -2.79546 0.00499 0.00190 0.00000 0.00036 -2.79510 - D118 2.88746 0.02457 0.00525 0.00000 0.02470 2.91216 - D119 -1.27134 0.00975 0.00091 0.00000 0.00352 -1.26781 - D120 0.80539 0.00159 0.00171 0.00000 0.00291 0.80830 - D121 2.57640 0.00270 -0.00153 0.00000 -0.00217 2.57424 - D122 -1.59704 0.00213 -0.00211 0.00000 -0.00390 -1.60095 - D123 0.49170 0.00210 -0.00179 0.00000 -0.00326 0.48844 - D124 -1.10636 -0.00093 0.00106 0.00000 0.00100 -1.10536 - D125 1.00338 -0.00151 0.00048 0.00000 -0.00073 1.00264 - D126 3.09211 -0.00154 0.00080 0.00000 -0.00009 3.09202 - D127 -0.57390 -0.00037 -0.00159 0.00000 -0.00071 -0.57461 - D128 -2.66962 0.02214 0.00118 0.00000 0.01351 -2.65611 - D129 1.55038 0.01670 -0.00215 0.00000 0.01656 1.56695 - D130 3.01743 -0.06723 -0.00089 0.00000 -0.00829 3.00914 - D131 0.92171 -0.04471 0.00188 0.00000 0.00594 0.92764 - D132 -1.14147 -0.05016 -0.00145 0.00000 0.00899 -1.13249 - D133 2.56401 -0.04623 0.00116 0.00000 0.00013 2.56414 - D134 -1.61325 -0.05756 0.00365 0.00000 -0.00792 -1.62117 - D135 0.47348 0.00149 0.00387 0.00000 0.00127 0.47475 - D136 -1.08297 -0.02415 -0.00546 0.00000 -0.01171 -1.09468 - D137 1.02296 -0.03548 -0.00298 0.00000 -0.01976 1.00320 - D138 3.10969 0.02356 -0.00276 0.00000 -0.01057 3.09912 - D139 0.81798 0.00331 -0.00024 0.00000 -0.01091 0.80707 - D140 2.91789 -0.00744 -0.00291 0.00000 -0.02130 2.89659 - D141 -1.26368 -0.00702 0.00047 0.00000 -0.01168 -1.27536 - D142 -1.26891 0.00677 -0.00062 0.00000 -0.00370 -1.27261 - D143 0.83100 -0.00398 -0.00328 0.00000 -0.01410 0.81691 - D144 2.93261 -0.00355 0.00010 0.00000 -0.00447 2.92814 - D145 2.91061 0.01375 -0.00119 0.00000 -0.00289 2.90772 - D146 -1.27266 0.00300 -0.00386 0.00000 -0.01329 -1.28595 - D147 0.82895 0.00343 -0.00048 0.00000 -0.00366 0.82528 - Item Value Threshold Converged? - Maximum Force 0.017638 0.000015 NO - RMS Force 0.001739 0.000010 NO - Maximum Displacement 0.082578 0.000060 NO - RMS Displacement 0.012609 0.000040 NO - Predicted change in Energy=-3.746954D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:41:17 2022, MaxMem= 6039797760 cpu: 3.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.369744 42.104214 23.438102 - 2 8 0 37.073081 43.750208 23.224116 - 3 8 0 39.544779 43.687576 24.137167 - 4 6 0 37.716495 45.016021 23.405284 - 5 6 0 38.787487 44.855151 24.449483 - 6 6 0 35.943133 43.824088 22.345305 - 7 6 0 40.776129 43.617930 24.860318 - 8 1 0 38.145754 45.341048 22.426915 - 9 1 0 36.988590 45.760221 23.735925 - 10 1 0 39.440033 45.730367 24.451122 - 11 1 0 38.352987 44.737758 25.445331 - 12 1 0 36.246011 44.157811 21.375684 - 13 1 0 35.506994 42.829454 22.279181 - 14 1 0 35.211144 44.522302 22.751788 - 15 1 0 41.266292 42.689155 24.578441 - 16 1 0 41.404499 44.468097 24.593157 - 17 1 0 40.580839 43.627920 25.935375 - 18 8 0 39.700238 40.640139 24.156417 - 19 8 0 37.532298 41.602268 25.292752 - 20 6 0 39.219197 39.940607 25.309645 - 21 6 0 38.442728 40.916975 26.153343 - 22 6 0 40.671338 39.891479 23.417053 - 23 6 0 36.509660 42.307566 26.005592 - 24 1 0 38.586682 39.108789 24.983843 - 25 1 0 40.059925 39.545346 25.883261 - 26 1 0 37.889932 40.380413 26.927973 - 27 1 0 39.102473 41.648178 26.631476 - 28 1 0 41.559412 39.739626 24.032733 - 29 1 0 40.257004 38.924068 23.123921 - 30 1 0 40.928235 40.470411 22.533034 - 31 1 0 36.953015 43.059645 26.661583 - 32 1 0 35.871806 42.789462 25.269886 - 33 1 0 35.928228 41.601120 26.599507 - 34 8 0 37.137369 40.793690 22.370166 - 35 8 0 39.237248 42.117769 21.508777 - 36 6 0 37.726067 40.325627 21.150253 - 37 6 0 38.462242 41.469758 20.500953 - 38 6 0 36.176080 39.881358 22.909772 - 39 6 0 40.099906 43.106954 20.931541 - 40 1 0 38.413255 39.506372 21.386291 - 41 1 0 36.947473 39.951990 20.482302 - 42 1 0 39.115793 41.081644 19.716010 - 43 1 0 37.793876 42.219533 20.054779 - 44 1 0 35.342124 39.777244 22.213988 - 45 1 0 36.638478 38.906329 23.080958 - 46 1 0 35.826002 40.295681 23.851326 - 47 1 0 40.805744 42.619113 20.258806 - 48 1 0 39.517699 43.836348 20.375129 - 49 1 0 40.629075 43.593076 21.749041 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.106282 0.000000 - 3 O 2.091993 2.635693 0.000000 - 4 C 2.984365 1.431463 2.375508 0.000000 - 5 C 2.960584 2.379414 1.426276 1.504411 0.000000 - 6 C 3.168693 1.433370 4.025079 2.385177 3.685241 - 7 C 3.178792 4.050583 1.429692 3.665125 2.377856 - 8 H 3.398495 2.077723 2.759747 1.116742 2.176855 - 9 H 3.919525 2.075871 3.315261 1.092247 2.136433 - 10 H 3.914169 3.321000 2.069429 2.138844 1.091707 - 11 H 3.311315 2.747218 2.057801 2.155073 1.092833 - 12 H 3.602926 2.065645 4.327676 2.649174 4.048904 - 13 H 3.172445 2.047759 4.526830 3.306218 4.424397 - 14 H 4.036698 2.070273 4.625628 2.635830 3.972805 - 15 H 3.167415 4.532444 2.038424 4.403596 3.294335 - 16 H 4.016446 4.599002 2.067776 3.913136 2.649378 - 17 H 3.667015 4.435116 2.076182 4.066036 2.632505 - 18 O 2.104686 4.176562 3.051460 4.862898 4.322652 - 19 O 2.095947 3.017247 3.119931 3.905147 3.587179 - 20 C 2.984198 4.844409 3.939605 5.625347 5.007893 - 21 C 2.964355 4.299245 3.599405 4.988128 4.304791 - 22 C 3.192800 5.279628 4.024681 5.915418 5.408590 - 23 C 3.176991 3.183594 3.821962 3.943828 3.755018 - 24 H 3.377713 5.189450 4.753956 6.176120 5.774646 - 25 H 3.922157 5.802857 4.524631 6.446729 5.645249 - 26 H 3.921850 5.073590 4.632974 5.824798 5.193438 - 27 H 3.307945 4.488548 3.252131 4.865348 3.891656 - 28 H 4.014828 6.071722 4.433505 6.557595 5.833168 - 29 H 3.711305 5.782650 4.921884 6.606455 6.252547 - 30 H 3.167701 5.108510 3.851927 5.633708 5.242282 - 31 H 3.648397 3.508200 3.672086 3.874763 3.388586 - 32 H 3.172490 2.559544 3.947201 3.440520 3.666241 - 33 H 4.025989 4.162034 4.847253 5.006246 4.835978 - 34 O 2.092058 3.078045 4.158424 4.385764 4.852000 - 35 O 2.115429 3.207938 3.076898 3.782762 4.042684 - 36 C 2.968491 4.056483 4.850986 5.204330 5.703342 - 37 C 3.006315 3.813901 4.394616 4.644056 5.211291 - 38 C 3.167394 3.983896 5.228951 5.383602 5.824841 - 39 C 3.206524 3.851149 3.304742 3.929961 4.141805 - 40 H 3.310680 4.814957 5.131290 5.909148 6.175162 - 41 H 3.923223 4.686127 5.835979 5.897426 6.570020 - 42 H 3.931438 4.858057 5.149907 5.572082 6.062417 - 43 H 3.433919 3.592661 4.678322 4.364884 5.219881 - 44 H 4.009954 4.449833 6.054059 5.873807 6.530934 - 45 H 3.653943 4.865443 5.694075 6.212539 6.471443 - 46 H 3.148360 3.725903 5.041425 5.104363 5.469639 - 47 H 4.038210 4.899512 4.215843 5.018859 5.160911 - 48 H 3.701336 3.755037 3.765075 3.717230 4.262807 - 49 H 3.189704 3.853004 2.624457 3.640198 3.503808 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.452122 0.000000 - 8 H 2.675700 3.976111 0.000000 - 9 H 2.602963 4.494343 1.796731 0.000000 - 10 H 4.505183 2.532782 2.433956 2.553815 0.000000 - 11 H 4.031420 2.732741 3.085083 2.414348 1.776343 - 12 H 1.069239 5.740742 2.472683 2.947860 4.704576 - 13 H 1.088065 5.920113 3.645955 3.592579 5.348030 - 14 H 1.090201 6.019372 3.063956 2.379135 4.714940 - 15 H 5.883110 1.087353 4.625944 5.332918 3.549705 - 16 H 5.940884 1.090417 4.009248 4.680244 2.339364 - 17 H 5.868169 1.092696 4.601493 4.721074 2.815090 - 18 O 5.247237 3.243494 5.244630 5.809052 5.105387 - 19 O 4.018628 3.843479 4.750561 4.473020 4.624825 - 20 C 5.882289 4.018536 6.215076 6.428072 5.857231 - 21 C 5.403742 3.796292 5.791967 5.604949 5.202011 - 22 C 6.242594 3.997553 6.087426 6.935881 6.056239 - 23 C 4.002311 4.607761 4.968476 4.159518 4.766449 - 24 H 6.015336 5.014108 6.750804 6.953613 6.697559 - 25 H 6.911782 4.259729 7.014310 7.257328 6.378854 - 26 H 6.053905 4.804876 6.703198 6.320120 6.095869 - 27 H 5.752154 3.133376 5.677230 5.455421 4.640276 - 28 H 7.146526 4.042236 6.753344 7.564924 6.368344 - 29 H 6.574643 5.031591 6.791232 7.601978 6.982451 - 30 H 6.011126 3.917431 5.610399 6.704464 5.793181 - 31 H 4.498276 4.262914 4.955788 3.981689 4.266632 - 32 H 3.103016 4.990640 4.445663 3.525004 4.695907 - 33 H 4.800004 5.531224 6.026194 5.159708 5.830867 - 34 O 3.257319 5.236197 4.658168 5.153044 5.831245 - 35 O 3.802959 3.981390 3.524750 4.825360 4.663623 - 36 C 4.104416 5.822947 5.192346 6.063364 6.560841 - 37 C 3.910296 5.382637 4.335480 5.571783 5.891749 - 38 C 3.989738 6.239154 5.824173 5.991972 6.873141 - 39 C 4.448795 4.019162 3.323557 4.958294 4.439052 - 40 H 5.065953 5.878515 5.932782 6.830891 7.013243 - 41 H 4.412780 6.874937 5.853149 6.657575 7.440030 - 42 H 4.949744 5.971044 5.141255 6.524860 6.643572 - 43 H 3.353559 5.826024 3.936331 5.170666 5.862049 - 44 H 4.093336 7.161169 6.233907 6.389300 7.565534 - 45 H 5.020861 6.518087 6.641180 6.894012 7.502904 - 46 H 3.838160 6.046417 5.732882 5.588034 6.554144 - 47 H 5.426825 4.708761 4.380088 6.043805 5.396349 - 48 H 4.081577 4.663504 2.890706 4.625216 4.495226 - 49 H 4.729371 3.114850 3.111560 4.679461 3.644596 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.619276 0.000000 - 13 H 4.665383 1.768328 0.000000 - 14 H 4.144004 1.759962 1.782308 0.000000 - 15 H 3.665463 6.133337 6.202886 6.584975 0.000000 - 16 H 3.179724 6.087562 6.543715 6.461519 1.784363 - 17 H 2.536772 6.313660 6.304697 6.306249 1.786728 - 18 O 4.501873 5.660228 5.089244 6.098863 2.613254 - 19 O 3.244705 4.850645 3.832682 4.513408 3.954020 - 20 C 4.876616 6.488505 5.595498 6.602957 3.504251 - 21 C 3.886865 6.176942 5.223528 5.917102 3.686931 - 22 C 5.742394 6.477059 6.049537 7.190328 3.087035 - 23 C 3.101223 4.992892 3.894079 4.144688 4.980755 - 24 H 5.652687 6.632509 5.535613 6.758879 4.490399 - 25 H 5.483298 7.492598 6.671127 7.621475 3.611290 - 26 H 4.625916 6.913691 5.769529 6.463101 4.717033 - 27 H 3.393254 6.486986 5.767613 6.201210 3.159224 - 28 H 6.103927 7.403547 7.018101 8.050796 3.013875 - 29 H 6.543181 6.821764 6.207110 7.545821 4.160550 - 30 H 5.772662 6.071211 5.917717 7.010763 3.036577 - 31 H 2.501050 5.444865 4.620542 4.523270 4.804279 - 32 H 3.159572 4.144541 3.013139 3.127303 5.439544 - 33 H 4.129173 5.824602 4.511259 4.883897 5.810633 - 34 O 5.146847 3.619506 2.609738 4.214086 5.051462 - 35 O 4.810687 3.623118 3.874895 4.851429 3.723753 - 36 C 6.189315 4.114246 3.530993 5.147993 5.465522 - 37 C 5.927785 3.592000 3.707338 4.995390 5.096620 - 38 C 5.895134 4.543828 3.088137 4.742829 6.048011 - 39 C 5.107401 4.019213 4.794578 5.405230 3.851608 - 40 H 6.621694 5.131563 4.504051 6.105542 5.334768 - 41 H 7.036384 4.356502 3.685587 5.390098 6.551537 - 42 H 6.839164 4.522496 4.759003 6.024978 5.554455 - 43 H 5.975961 2.810266 3.248045 4.387153 5.722039 - 44 H 6.641805 4.550729 3.057355 4.777234 7.011821 - 45 H 6.521914 5.535346 4.161011 5.803860 6.161890 - 46 H 5.353368 4.606654 2.998902 4.410370 5.987836 - 47 H 6.115939 4.940260 5.674760 6.413785 4.344682 - 48 H 5.279776 3.436334 4.552472 4.966433 4.694833 - 49 H 4.489258 4.435039 5.205754 5.587749 3.037865 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784898 0.000000 - 18 O 4.212898 3.587058 0.000000 - 19 O 4.867890 3.716159 2.630003 0.000000 - 20 C 5.078096 3.980186 1.432020 2.367917 0.000000 - 21 C 4.880240 3.459516 2.376065 1.427980 1.505997 - 22 C 4.781860 4.506787 1.431848 4.037155 2.386008 - 23 C 5.533744 4.280510 4.047166 1.432262 3.664482 - 24 H 6.067529 5.030370 2.066319 2.724809 1.094598 - 25 H 5.263623 4.116002 2.076038 3.311876 1.091828 - 26 H 5.874751 4.332728 3.320570 2.072385 2.139944 - 27 H 4.172051 2.567002 2.738500 2.063914 2.162559 - 28 H 4.764086 4.438072 2.069481 4.612454 2.673481 - 29 H 5.849074 5.489570 2.078687 4.393246 2.624459 - 30 H 4.522437 4.654726 2.042585 4.519903 3.303190 - 31 H 5.106646 3.743183 4.435888 2.081638 4.085549 - 32 H 5.821209 4.829170 4.529491 2.041368 4.395746 - 33 H 6.498811 5.118181 4.595675 2.068973 3.905320 - 34 O 6.054036 5.709734 3.127710 3.057985 3.701661 - 35 O 4.442344 4.866268 3.067205 4.182232 4.380292 - 36 C 6.522615 6.477056 3.610165 4.339085 4.436014 - 37 C 5.864559 6.219249 3.947571 4.883000 5.102431 - 38 C 7.155999 6.526324 3.814389 3.237198 3.876011 - 39 C 4.118508 5.053816 4.079795 5.279853 5.474412 - 40 H 6.621952 6.509973 3.258121 4.519878 4.028748 - 41 H 7.560387 7.513310 4.642240 5.119167 5.335176 - 42 H 6.363396 6.878255 4.500413 5.820529 5.709765 - 43 H 6.220090 6.658238 4.790839 5.280701 5.902428 - 44 H 8.026017 7.491366 4.848792 4.195994 4.964019 - 45 H 7.478968 6.781101 3.679278 3.599866 3.563269 - 46 H 7.005641 6.168919 3.901467 2.587726 3.710330 - 47 H 4.750143 5.769897 4.508864 6.090159 5.933170 - 48 H 4.663784 5.664807 4.954514 5.754645 6.294072 - 49 H 3.075052 4.186758 3.921483 5.109915 5.292087 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.675001 0.000000 - 23 C 2.385859 5.464209 0.000000 - 24 H 2.158238 2.722724 3.948438 0.000000 - 25 H 2.137671 2.564336 4.499911 1.780444 0.000000 - 26 H 1.092489 4.505756 2.543591 2.425310 2.549044 - 27 H 1.094775 3.984953 2.747582 3.070705 2.428671 - 28 H 3.949286 1.091237 5.998874 3.184288 2.389699 - 29 H 4.054711 1.092467 5.813319 2.506672 2.835275 - 30 H 4.414046 1.087495 5.912495 3.652854 3.582419 - 31 H 2.658681 5.864314 1.092022 4.592705 4.754889 - 32 H 3.300960 5.904812 1.086437 4.582545 5.332996 - 33 H 2.643827 5.962213 1.090808 3.986158 4.670132 - 34 O 4.003947 3.794588 3.987751 3.430846 4.737249 - 35 O 4.862630 3.264123 5.262804 4.642551 5.141038 - 36 C 5.088635 3.741856 5.383497 4.113121 5.334519 - 37 C 5.679389 3.984308 5.900470 5.068131 5.935081 - 38 C 4.090348 4.523801 3.947386 3.272557 4.902936 - 39 C 5.899954 4.104093 6.266968 5.890358 6.099686 - 40 H 4.971464 3.061248 5.727853 3.623607 4.789131 - 41 H 5.943711 4.741688 6.020561 4.864346 6.246846 - 42 H 6.474519 4.187354 6.917634 5.649972 6.425464 - 43 H 6.269781 5.000451 6.088443 5.882256 6.801283 - 44 H 5.141133 5.464517 4.705521 4.318111 5.981220 - 45 H 4.091157 4.165026 4.487593 2.730834 4.468505 - 46 H 3.540133 4.881522 3.025877 3.211333 4.755824 - 47 H 6.574701 4.175234 7.181849 6.290674 6.452812 - 48 H 6.562473 5.113333 6.564113 6.667596 7.003300 - 49 H 5.598170 4.060279 6.061382 5.894416 5.813761 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779155 0.000000 - 28 H 4.717849 4.053713 0.000000 - 29 H 4.711134 4.588754 1.785313 0.000000 - 30 H 5.343675 4.638724 1.783684 1.786302 0.000000 - 31 H 2.850800 2.571637 6.257178 6.366663 6.288992 - 32 H 3.553252 3.686959 6.571218 6.227070 6.199663 - 33 H 2.333731 3.174755 6.462486 6.163165 6.543299 - 34 O 4.637968 4.769753 4.840418 3.714264 3.808109 - 35 O 5.848192 5.145943 4.173532 3.721334 2.573389 - 36 C 5.780303 5.804088 4.831835 3.502196 3.490977 - 37 C 6.543760 6.166445 5.005926 4.072060 3.348010 - 38 C 4.396849 5.053366 5.501036 4.197166 4.803320 - 39 C 6.948036 5.967592 4.804836 4.725224 3.194099 - 40 H 5.634541 5.707392 4.117812 2.599586 2.927373 - 41 H 6.528281 6.733010 5.824144 4.357496 4.507852 - 42 H 7.348937 6.938646 5.138715 4.191821 3.405023 - 43 H 7.115644 6.729920 6.012764 5.132906 4.361810 - 44 H 5.392291 6.095476 6.477957 5.070694 5.637988 - 45 H 4.305646 5.118123 5.080930 3.618824 4.598758 - 46 H 3.705772 4.504858 5.763168 4.695127 5.272685 - 47 H 7.615217 6.667441 4.806454 4.707798 3.131141 - 48 H 7.585042 6.640962 5.859163 5.677405 4.239776 - 49 H 6.681725 5.472779 4.574916 4.881431 3.233447 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.782928 0.000000 - 33 H 1.783630 1.784161 0.000000 - 34 O 4.856418 3.740739 4.472280 0.000000 - 35 O 5.714565 5.091494 6.093609 2.627673 0.000000 - 36 C 6.200582 5.145886 5.878220 1.433121 2.371493 - 37 C 6.539026 5.585221 6.605364 2.388789 1.426976 - 38 C 4.978074 3.757631 4.078376 1.430944 4.041667 - 39 C 6.537472 6.066207 7.196962 4.024606 1.433829 - 40 H 6.525853 5.685064 6.143366 2.062300 2.741052 - 41 H 6.916724 5.668269 6.417062 2.075705 3.314713 - 42 H 7.538639 6.654745 7.603483 3.322894 2.074204 - 43 H 6.712875 5.587174 6.833487 2.797329 2.051289 - 44 H 5.757624 4.323486 4.785689 2.068928 4.598628 - 45 H 5.492708 4.523042 4.488490 2.077559 4.420261 - 46 H 4.099659 2.869382 3.044195 2.039984 4.521520 - 47 H 7.485529 7.034464 8.064177 4.609445 2.067354 - 48 H 6.833767 6.192507 7.524853 4.347862 2.077816 - 49 H 6.158818 5.972751 7.042221 4.518226 2.042410 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.507507 0.000000 - 38 C 2.386576 3.681299 0.000000 - 39 C 3.663158 2.355369 5.451080 0.000000 - 40 H 1.095043 2.154323 2.732500 4.001972 0.000000 - 41 H 1.091775 2.144410 2.548068 4.482572 1.778845 - 42 H 2.135405 1.092656 4.503634 2.558882 2.401017 - 43 H 2.188959 1.099067 4.029307 2.621832 3.085093 - 44 H 2.667479 3.941349 1.091073 5.947111 3.192225 - 45 H 2.631517 4.068625 1.092611 5.852070 2.526218 - 46 H 3.302566 4.421902 1.086619 5.890217 3.659684 - 47 H 3.941974 2.621384 5.996392 1.090306 4.084652 - 48 H 4.016954 2.594334 5.764788 1.086543 4.581587 - 49 H 4.411601 3.280452 5.912133 1.088411 4.662895 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.562213 0.000000 - 43 H 2.457830 1.776801 0.000000 - 44 H 2.367788 4.709770 4.078977 0.000000 - 45 H 2.818138 4.710835 4.633576 1.786244 0.000000 - 46 H 3.567372 5.342406 4.689084 1.784318 1.784344 - 47 H 4.695716 2.348270 3.045100 6.461432 6.254232 - 48 H 4.658947 2.860832 2.385011 6.106812 6.317951 - 49 H 5.330697 3.567986 3.577079 6.536712 6.297973 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.565239 0.000000 - 48 H 6.184569 1.776021 0.000000 - 49 H 6.193701 1.789026 1.783808 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3650234 0.3585814 0.3177678 - Leave Link 202 at Wed May 18 22:41:17 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2036.0966016683 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2930 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.61D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 214 - GePol: Fraction of low-weight points (<1% of avg) = 7.30% - GePol: Cavity surface area = 370.879 Ang**2 - GePol: Cavity volume = 450.964 Ang**3 - Leave Link 301 at Wed May 18 22:41:17 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50950 LenP2D= 108139. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:41:19 2022, MaxMem= 6039797760 cpu: 37.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:41:19 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.032350 0.007410 -0.062410 - Rot= 1.000000 -0.000210 0.000192 -0.000095 Ang= -0.03 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.004374 0.002599 0.005165 - Rot= 1.000000 -0.000043 -0.000083 -0.000017 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.71D-01 - Max alpha theta= 0.956 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 22:41:20 2022, MaxMem= 6039797760 cpu: 37.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25754700. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 468. - Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2721 1415. - Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1681. - Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2855 2819. - E= -1126.63996004647 - DIIS: error= 7.30D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63996004647 IErMin= 1 ErrMin= 7.30D-04 - ErrMax= 7.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.30D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 29.028 Goal= None Shift= 0.000 - RMSDP=6.29D-05 MaxDP=4.94D-03 OVMax= 4.67D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.29D-05 CP: 1.00D+00 - E= -1126.64114105621 Delta-E= -0.001181009743 Rises=F Damp=F - DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64114105621 IErMin= 2 ErrMin= 1.47D-04 - ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 1.10D-03 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 - Coeff-Com: -0.106D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.106D+00 0.111D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=6.34D-04 DE=-1.18D-03 OVMax= 1.61D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.00D-06 CP: 9.99D-01 1.16D+00 - E= -1126.64121910789 Delta-E= -0.000078051681 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64121910789 IErMin= 3 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 4.04D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: -0.590D-01 0.369D+00 0.690D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.589D-01 0.369D+00 0.690D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.51D-06 MaxDP=3.28D-04 DE=-7.81D-05 OVMax= 4.27D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.27D-06 CP: 9.99D-01 1.18D+00 1.04D+00 - E= -1126.64122860963 Delta-E= -0.000009501742 Rises=F Damp=F - DIIS: error= 4.53D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64122860963 IErMin= 4 ErrMin= 4.53D-05 - ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.18D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.336D-03-0.969D-01 0.250D+00 0.846D+00 - Coeff: 0.336D-03-0.969D-01 0.250D+00 0.846D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.15D-06 MaxDP=1.18D-04 DE=-9.50D-06 OVMax= 2.34D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.26D-06 CP: 9.99D-01 1.19D+00 1.21D+00 1.10D+00 - E= -1126.64123064421 Delta-E= -0.000002034580 Rises=F Damp=F - DIIS: error= 7.85D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64123064421 IErMin= 5 ErrMin= 7.85D-06 - ErrMax= 7.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 2.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.367D-02-0.562D-01 0.439D-01 0.289D+00 0.719D+00 - Coeff: 0.367D-02-0.562D-01 0.439D-01 0.289D+00 0.719D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.61D-07 MaxDP=2.76D-05 DE=-2.03D-06 OVMax= 6.18D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.76D-07 CP: 9.99D-01 1.19D+00 1.25D+00 1.18D+00 1.10D+00 - E= -1126.64123076723 Delta-E= -0.000000123015 Rises=F Damp=F - DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64123076723 IErMin= 6 ErrMin= 2.16D-06 - ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 1.18D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.702D-03-0.219D-02-0.139D-01-0.229D-01 0.123D+00 0.915D+00 - Coeff: 0.702D-03-0.219D-02-0.139D-01-0.229D-01 0.123D+00 0.915D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.69D-07 MaxDP=1.42D-05 DE=-1.23D-07 OVMax= 2.96D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.06D-07 CP: 9.99D-01 1.19D+00 1.26D+00 1.21D+00 1.24D+00 - CP: 1.23D+00 - E= -1126.64123077787 Delta-E= -0.000000010646 Rises=F Damp=F - DIIS: error= 7.12D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64123077787 IErMin= 7 ErrMin= 7.12D-07 - ErrMax= 7.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 5.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-03 0.448D-02-0.620D-02-0.292D-01-0.437D-01 0.158D+00 - Coeff-Com: 0.917D+00 - Coeff: -0.190D-03 0.448D-02-0.620D-02-0.292D-01-0.437D-01 0.158D+00 - Coeff: 0.917D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.04D-08 MaxDP=4.54D-06 DE=-1.06D-08 OVMax= 1.12D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.10D-08 CP: 9.99D-01 1.19D+00 1.26D+00 1.22D+00 1.28D+00 - CP: 1.36D+00 1.17D+00 - E= -1126.64123077884 Delta-E= -0.000000000968 Rises=F Damp=F - DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64123077884 IErMin= 8 ErrMin= 1.48D-07 - ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 4.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.855D-04 0.118D-02-0.602D-03-0.533D-02-0.178D-01-0.211D-01 - Coeff-Com: 0.216D+00 0.827D+00 - Coeff: -0.855D-04 0.118D-02-0.602D-03-0.533D-02-0.178D-01-0.211D-01 - Coeff: 0.216D+00 0.827D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.96D-08 MaxDP=9.23D-07 DE=-9.68D-10 OVMax= 2.98D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 9.65D-09 CP: 9.99D-01 1.19D+00 1.26D+00 1.22D+00 1.29D+00 - CP: 1.38D+00 1.27D+00 1.15D+00 - E= -1126.64123077892 Delta-E= -0.000000000083 Rises=F Damp=F - DIIS: error= 7.22D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64123077892 IErMin= 9 ErrMin= 7.22D-08 - ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 5.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.356D-05-0.219D-03 0.696D-03 0.235D-02-0.195D-03-0.317D-01 - Coeff-Com: -0.549D-01 0.319D+00 0.765D+00 - Coeff: -0.356D-05-0.219D-03 0.696D-03 0.235D-02-0.195D-03-0.317D-01 - Coeff: -0.549D-01 0.319D+00 0.765D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.26D-09 MaxDP=3.98D-07 DE=-8.34D-11 OVMax= 1.25D-06 - - Error on total polarization charges = 0.03768 - SCF Done: E(RwB97X) = -1126.64123078 A.U. after 9 cycles - NFock= 9 Conv=0.73D-08 -V/T= 2.0043 - KE= 1.121869207503D+03 PE=-6.673898856884D+03 EE= 2.389291816934D+03 - Leave Link 502 at Wed May 18 22:47:36 2022, MaxMem= 6039797760 cpu: 10473.6 elap: 376.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50950 LenP2D= 108139. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 209 - Leave Link 701 at Wed May 18 22:47:41 2022, MaxMem= 6039797760 cpu: 135.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 22:47:41 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:50:55 2022, MaxMem= 6039797760 cpu: 5403.5 elap: 193.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45058969D+02 1.59112304D+02 8.86268064D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000241642 -0.000059423 -0.001368184 - 2 8 0.001863666 -0.000143510 -0.000601008 - 3 8 0.000150642 -0.001066033 -0.002146360 - 4 6 0.004281979 0.003491350 -0.014140418 - 5 6 -0.001116506 0.000821118 0.001099576 - 6 6 -0.005169837 -0.003865927 0.014137409 - 7 6 0.000767886 -0.001204121 0.000714610 - 8 1 -0.004737359 -0.003674155 0.011639591 - 9 1 -0.000214341 -0.000120037 -0.000381424 - 10 1 -0.000475342 0.000552357 -0.000440464 - 11 1 -0.000156645 0.000676021 0.001240865 - 12 1 0.005182496 0.004711160 -0.014453574 - 13 1 0.000790208 0.000415064 0.000214960 - 14 1 -0.000511932 -0.000039572 0.001060500 - 15 1 0.000203273 0.000020662 0.000252800 - 16 1 0.000168683 0.000138578 -0.000078546 - 17 1 0.000296269 -0.000219644 0.000008277 - 18 8 -0.000424899 0.000012406 0.000517967 - 19 8 -0.001493104 0.000614764 -0.000176101 - 20 6 0.000065100 -0.000090289 0.000039697 - 21 6 0.000941914 -0.000280846 0.000248512 - 22 6 0.000326836 0.000290345 0.000163019 - 23 6 -0.000514184 -0.000964771 0.000013094 - 24 1 0.000014817 0.000074476 -0.000199702 - 25 1 0.000208663 -0.000097519 -0.000116425 - 26 1 0.000241097 -0.000213582 -0.000164217 - 27 1 0.000189429 -0.000107026 0.000000255 - 28 1 -0.000035677 -0.000144976 -0.000144777 - 29 1 -0.000143627 -0.000178897 -0.000032884 - 30 1 -0.000109993 -0.000171361 0.000238945 - 31 1 0.000421225 0.000049447 0.000196541 - 32 1 -0.000165886 0.000126969 0.000086774 - 33 1 0.000231204 0.000007843 -0.000142538 - 34 8 0.001501613 0.001255150 -0.002021113 - 35 8 0.001116415 0.002549251 -0.001317460 - 36 6 -0.000484990 -0.000409611 0.000549309 - 37 6 -0.004108111 0.001663524 -0.000324463 - 38 6 -0.000005923 -0.000869033 -0.000117586 - 39 6 0.004048558 -0.001917169 0.005644383 - 40 1 -0.000765052 0.000036441 -0.000162249 - 41 1 0.000040442 0.000295132 -0.000003346 - 42 1 0.000225112 -0.000251010 0.000228861 - 43 1 -0.000965028 -0.004705712 0.001409815 - 44 1 0.000058272 0.000031852 0.000052441 - 45 1 -0.000119377 0.000141301 0.000230882 - 46 1 -0.000000610 0.000186411 0.000480077 - 47 1 0.000996727 0.000084571 0.000432391 - 48 1 -0.002958121 0.002608698 -0.001161826 - 49 1 0.000102378 -0.000060665 -0.001206888 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014453574 RMS 0.002694010 - Leave Link 716 at Wed May 18 22:50:55 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016062115 RMS 0.001453206 - Search for a local minimum. - Step number 25 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14532D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 24 23 25 22 - ITU= 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 - ITU= 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.74890. - Iteration 1 RMS(Cart)= 0.02943531 RMS(Int)= 0.00022422 - Iteration 2 RMS(Cart)= 0.00035724 RMS(Int)= 0.00000615 - Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000615 - ITry= 1 IFail=0 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.98030 -0.00024 -0.01204 0.00000 -0.01205 3.96825 - R2 3.95329 -0.00025 -0.00710 0.00000 -0.00710 3.94619 - R3 3.97728 0.00025 -0.00181 0.00000 -0.00181 3.97547 - R4 3.96077 0.00106 -0.00061 0.00000 -0.00061 3.96015 - R5 3.95342 -0.00070 -0.00929 0.00000 -0.00929 3.94413 - R6 3.99758 -0.00233 -0.02208 0.00000 -0.02207 3.97551 - R7 2.70507 -0.00113 -0.00230 0.00000 -0.00230 2.70277 - R8 2.70868 -0.00071 -0.00221 0.00000 -0.00221 2.70647 - R9 2.69527 0.00278 0.00530 0.00000 0.00530 2.70057 - R10 2.70173 0.00173 0.00217 0.00000 0.00217 2.70390 - R11 2.84293 0.00087 0.00345 0.00000 0.00345 2.84638 - R12 2.11034 -0.01309 -0.02228 0.00000 -0.02228 2.08805 - R13 2.06405 -0.00005 0.00022 0.00000 0.00022 2.06427 - R14 2.06303 0.00014 0.00041 0.00000 0.00041 2.06344 - R15 2.06516 0.00114 0.00209 0.00000 0.00209 2.06724 - R16 2.02057 0.01606 0.02764 0.00000 0.02764 2.04821 - R17 2.05615 -0.00070 -0.00151 0.00000 -0.00151 2.05464 - R18 2.06018 0.00070 0.00059 0.00000 0.00059 2.06077 - R19 2.05480 -0.00001 0.00017 0.00000 0.00017 2.05497 - R20 2.06059 0.00021 0.00061 0.00000 0.00061 2.06120 - R21 2.06490 -0.00002 -0.00052 0.00000 -0.00052 2.06438 - R22 2.70612 -0.00093 -0.00116 0.00000 -0.00116 2.70497 - R23 2.70580 -0.00002 -0.00089 0.00000 -0.00089 2.70491 - R24 2.69849 0.00141 0.00223 0.00000 0.00224 2.70073 - R25 2.70658 -0.00028 -0.00113 0.00000 -0.00113 2.70546 - R26 2.84592 -0.00051 -0.00022 0.00000 -0.00022 2.84570 - R27 2.06849 -0.00000 -0.00024 0.00000 -0.00024 2.06825 - R28 2.06326 0.00013 0.00029 0.00000 0.00029 2.06355 - R29 2.06451 -0.00012 -0.00031 0.00000 -0.00031 2.06419 - R30 2.06883 0.00003 -0.00008 0.00000 -0.00008 2.06874 - R31 2.06214 -0.00007 -0.00022 0.00000 -0.00022 2.06192 - R32 2.06446 0.00020 0.00062 0.00000 0.00062 2.06508 - R33 2.05507 -0.00032 -0.00066 0.00000 -0.00066 2.05441 - R34 2.06362 0.00029 0.00099 0.00000 0.00099 2.06461 - R35 2.05307 0.00012 0.00070 0.00000 0.00070 2.05377 - R36 2.06133 -0.00019 -0.00044 0.00000 -0.00044 2.06089 - R37 2.70821 -0.00216 0.00039 0.00000 0.00038 2.70859 - R38 2.70409 0.00056 0.00157 0.00000 0.00157 2.70566 - R39 2.69659 0.00422 0.00075 0.00000 0.00075 2.69734 - R40 2.70954 0.00037 -0.00987 0.00000 -0.00987 2.69967 - R41 2.84878 -0.00112 0.00470 0.00000 0.00470 2.85348 - R42 2.06933 -0.00053 -0.00111 0.00000 -0.00111 2.06822 - R43 2.06316 -0.00014 0.00004 0.00000 0.00004 2.06320 - R44 2.06482 0.00008 -0.00061 0.00000 -0.00061 2.06422 - R45 2.07694 -0.00321 -0.00487 0.00000 -0.00487 2.07206 - R46 2.06183 -0.00008 -0.00029 0.00000 -0.00029 2.06154 - R47 2.06473 -0.00013 -0.00047 0.00000 -0.00047 2.06426 - R48 2.05341 0.00046 0.00074 0.00000 0.00074 2.05415 - R49 2.06038 0.00034 0.00073 0.00000 0.00073 2.06111 - R50 2.05327 0.00392 0.00844 0.00000 0.00844 2.06170 - R51 2.05680 -0.00085 -0.00154 0.00000 -0.00154 2.05526 - A1 1.35744 -0.00018 0.00289 0.00000 0.00290 1.36034 - A2 1.60188 0.00134 0.01788 0.00000 0.01788 1.61976 - A3 1.64590 0.00023 -0.00315 0.00000 -0.00317 1.64273 - A4 1.72621 -0.00148 -0.03257 0.00000 -0.03256 1.69365 - A5 1.62821 0.00010 0.00129 0.00000 0.00129 1.62949 - A6 1.68101 0.00085 0.00316 0.00000 0.00316 1.68417 - A7 1.64043 -0.00076 -0.00894 0.00000 -0.00895 1.63148 - A8 1.35307 -0.00016 -0.00053 0.00000 -0.00053 1.35254 - A9 1.68187 -0.00033 -0.00383 0.00000 -0.00382 1.67805 - A10 1.62731 0.00034 0.01404 0.00000 0.01403 1.64134 - A11 1.63716 -0.00089 -0.00256 0.00000 -0.00257 1.63459 - A12 1.34900 0.00073 0.00569 0.00000 0.00569 1.35469 - A13 1.98392 0.00095 -0.00055 0.00000 -0.00056 1.98336 - A14 2.19922 0.00060 0.00047 0.00000 0.00048 2.19969 - A15 1.96747 -0.00155 -0.00208 0.00000 -0.00208 1.96539 - A16 1.97635 -0.00010 -0.00240 0.00000 -0.00240 1.97395 - A17 2.23434 -0.00121 -0.00439 0.00000 -0.00438 2.22995 - A18 1.96754 0.00128 0.00794 0.00000 0.00794 1.97548 - A19 1.88943 -0.00028 0.00031 0.00000 0.00031 1.88975 - A20 1.89575 0.00027 0.00139 0.00000 0.00139 1.89714 - A21 1.91906 -0.00012 -0.00133 0.00000 -0.00133 1.91774 - A22 1.94504 0.00020 -0.00460 0.00000 -0.00460 1.94043 - A23 1.91471 0.00001 0.00266 0.00000 0.00266 1.91738 - A24 1.89976 -0.00009 0.00152 0.00000 0.00152 1.90129 - A25 1.88971 -0.00093 -0.00646 0.00000 -0.00646 1.88326 - A26 1.91691 0.00072 0.00113 0.00000 0.00114 1.91805 - A27 1.89938 0.00051 0.00314 0.00000 0.00314 1.90252 - A28 1.91861 -0.00055 -0.00491 0.00000 -0.00491 1.91370 - A29 1.94007 0.00052 0.00761 0.00000 0.00760 1.94767 - A30 1.89906 -0.00026 -0.00047 0.00000 -0.00047 1.89859 - A31 1.92706 -0.00058 -0.01860 0.00000 -0.01859 1.90847 - A32 1.88192 -0.00075 -0.00179 0.00000 -0.00178 1.88015 - A33 1.91103 -0.00036 0.00261 0.00000 0.00261 1.91364 - A34 1.92170 0.00037 0.00424 0.00000 0.00426 1.92596 - A35 1.90542 0.00097 0.00996 0.00000 0.00996 1.91539 - A36 1.91663 0.00033 0.00326 0.00000 0.00326 1.91989 - A37 1.87416 0.00039 -0.00104 0.00000 -0.00104 1.87312 - A38 1.91178 -0.00006 -0.00052 0.00000 -0.00051 1.91126 - A39 1.92119 0.00033 0.00209 0.00000 0.00209 1.92328 - A40 1.92056 -0.00015 -0.00018 0.00000 -0.00018 1.92038 - A41 1.92136 -0.00041 -0.00095 0.00000 -0.00095 1.92041 - A42 1.91444 -0.00010 0.00057 0.00000 0.00057 1.91501 - A43 1.98483 0.00060 0.00178 0.00000 0.00178 1.98661 - A44 2.23473 0.00010 -0.00196 0.00000 -0.00196 2.23277 - A45 1.96953 -0.00073 -0.00029 0.00000 -0.00029 1.96924 - A46 1.97520 -0.00067 -0.00039 0.00000 -0.00039 1.97481 - A47 2.22403 0.00131 -0.00202 0.00000 -0.00202 2.22201 - A48 1.97316 -0.00054 0.00252 0.00000 0.00252 1.97568 - A49 1.88352 -0.00001 -0.00151 0.00000 -0.00151 1.88201 - A50 1.90248 -0.00014 0.00027 0.00000 0.00027 1.90275 - A51 1.91906 -0.00009 -0.00013 0.00000 -0.00013 1.91893 - A52 1.94067 0.00003 0.00066 0.00000 0.00066 1.94133 - A53 1.91494 0.00019 0.00108 0.00000 0.00108 1.91602 - A54 1.90310 0.00001 -0.00038 0.00000 -0.00038 1.90272 - A55 1.87782 0.00027 -0.00034 0.00000 -0.00034 1.87748 - A56 1.91815 0.00008 -0.00010 0.00000 -0.00010 1.91805 - A57 1.90381 0.00002 0.00058 0.00000 0.00058 1.90439 - A58 1.91739 -0.00047 -0.00111 0.00000 -0.00111 1.91628 - A59 1.94656 -0.00001 0.00037 0.00000 0.00037 1.94692 - A60 1.90000 0.00012 0.00059 0.00000 0.00059 1.90059 - A61 1.91067 0.00024 0.00143 0.00000 0.00143 1.91210 - A62 1.92233 -0.00014 -0.00076 0.00000 -0.00076 1.92158 - A63 1.87719 -0.00004 -0.00126 0.00000 -0.00126 1.87593 - A64 1.91433 -0.00007 -0.00007 0.00000 -0.00007 1.91425 - A65 1.91821 -0.00002 0.00066 0.00000 0.00066 1.91888 - A66 1.92079 0.00003 -0.00001 0.00000 -0.00001 1.92078 - A67 1.92649 -0.00045 -0.00133 0.00000 -0.00133 1.92516 - A68 1.87610 0.00045 -0.00055 0.00000 -0.00055 1.87555 - A69 1.90991 -0.00028 0.00045 0.00000 0.00045 1.91036 - A70 1.91736 0.00010 0.00013 0.00000 0.00013 1.91749 - A71 1.91279 0.00018 0.00093 0.00000 0.00093 1.91372 - A72 1.92093 -0.00000 0.00034 0.00000 0.00034 1.92127 - A73 1.97920 0.00097 -0.00514 0.00000 -0.00513 1.97407 - A74 2.21759 -0.00097 0.00119 0.00000 0.00118 2.21877 - A75 1.97004 -0.00012 0.00492 0.00000 0.00492 1.97496 - A76 2.00259 -0.00221 -0.00170 0.00000 -0.00170 2.00089 - A77 2.23739 -0.00383 -0.02106 0.00000 -0.02107 2.21632 - A78 1.93448 0.00591 0.02248 0.00000 0.02247 1.95695 - A79 1.89585 -0.00140 -0.00592 0.00000 -0.00592 1.88993 - A80 1.89510 0.00034 0.00271 0.00000 0.00271 1.89781 - A81 1.91730 0.00046 0.00067 0.00000 0.00069 1.91799 - A82 1.93285 0.00090 0.01042 0.00000 0.01042 1.94327 - A83 1.92248 -0.00002 -0.00729 0.00000 -0.00729 1.91519 - A84 1.90008 -0.00027 -0.00050 0.00000 -0.00051 1.89957 - A85 1.88145 0.00133 -0.00064 0.00000 -0.00063 1.88082 - A86 1.92178 -0.00086 0.00142 0.00000 0.00142 1.92319 - A87 1.88304 0.00203 0.00592 0.00000 0.00593 1.88897 - A88 1.90914 -0.00010 0.00571 0.00000 0.00571 1.91484 - A89 1.97756 -0.00322 -0.01387 0.00000 -0.01387 1.96369 - A90 1.89064 0.00084 0.00160 0.00000 0.00161 1.89225 - A91 1.91117 -0.00001 -0.00043 0.00000 -0.00043 1.91074 - A92 1.92169 0.00019 0.00120 0.00000 0.00120 1.92289 - A93 1.87557 -0.00019 -0.00062 0.00000 -0.00062 1.87496 - A94 1.91584 0.00003 0.00011 0.00000 0.00011 1.91594 - A95 1.92059 0.00011 0.00008 0.00000 0.00008 1.92067 - A96 1.91862 -0.00013 -0.00035 0.00000 -0.00035 1.91827 - A97 1.90626 0.00082 0.00701 0.00000 0.00701 1.91327 - A98 1.92506 -0.00156 -0.01493 0.00000 -0.01494 1.91012 - A99 1.87367 0.00108 0.00093 0.00000 0.00094 1.87460 - A100 1.90845 0.00082 0.01129 0.00000 0.01128 1.91974 - A101 1.92680 -0.00098 -0.00571 0.00000 -0.00571 1.92109 - A102 1.92338 -0.00019 0.00107 0.00000 0.00108 1.92446 - A103 2.98565 -0.00008 0.00418 0.00000 0.00419 2.98983 - A104 3.00334 0.00004 -0.00026 0.00000 -0.00027 3.00307 - A105 3.32809 -0.00014 -0.01469 0.00000 -0.01468 3.31341 - A106 2.93667 0.00105 0.01774 0.00000 0.01774 2.95442 - A107 2.96660 0.00020 0.00185 0.00000 0.00186 2.96847 - A108 3.28578 0.00008 -0.00250 0.00000 -0.00251 3.28326 - D1 0.18979 0.00003 -0.00217 0.00000 -0.00216 0.18763 - D2 2.75788 -0.00046 -0.00712 0.00000 -0.00711 2.75077 - D3 1.86665 0.00061 -0.00266 0.00000 -0.00267 1.86398 - D4 -1.84845 0.00012 -0.00761 0.00000 -0.00762 -1.85606 - D5 -2.77681 -0.00017 -0.00402 0.00000 -0.00403 -2.78084 - D6 -0.20872 -0.00066 -0.00897 0.00000 -0.00897 -0.21769 - D7 -1.41913 0.00053 -0.00016 0.00000 -0.00016 -1.41929 - D8 1.14896 0.00004 -0.00511 0.00000 -0.00511 1.14386 - D9 0.28900 0.00048 0.00661 0.00000 0.00660 0.29560 - D10 2.91390 0.00085 0.01163 0.00000 0.01162 2.92552 - D11 -2.64768 -0.00057 -0.01113 0.00000 -0.01114 -2.65882 - D12 -0.02277 -0.00020 -0.00612 0.00000 -0.00612 -0.02889 - D13 -1.28982 -0.00069 -0.01142 0.00000 -0.01143 -1.30124 - D14 1.33509 -0.00032 -0.00641 0.00000 -0.00641 1.32868 - 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D69 -1.60307 0.00005 -0.00097 0.00000 -0.00097 -1.60404 - D70 3.11551 0.00002 0.00098 0.00000 0.00098 3.11649 - D71 -1.08240 0.00003 -0.00014 0.00000 -0.00014 -1.08253 - D72 1.02395 0.00008 0.00156 0.00000 0.00156 1.02551 - D73 0.82612 0.00025 0.00605 0.00000 0.00606 0.83217 - D74 2.92019 0.00025 0.00069 0.00000 0.00069 2.92088 - D75 -1.25930 -0.00010 0.00176 0.00000 0.00176 -1.25754 - D76 -1.25763 -0.00002 0.00690 0.00000 0.00690 -1.25072 - D77 0.83645 -0.00003 0.00154 0.00000 0.00154 0.83798 - D78 2.94015 -0.00038 0.00260 0.00000 0.00260 2.94275 - D79 2.92034 -0.00005 0.00620 0.00000 0.00620 2.92655 - D80 -1.26877 -0.00005 0.00084 0.00000 0.00084 -1.26793 - D81 0.83493 -0.00040 0.00190 0.00000 0.00190 0.83683 - D82 -0.61898 0.00007 -0.00122 0.00000 -0.00122 -0.62020 - D83 1.49070 0.00002 -0.00117 0.00000 -0.00117 1.48954 - D84 -2.70718 -0.00010 -0.00155 0.00000 -0.00155 -2.70873 - D85 2.93660 0.00011 0.00026 0.00000 0.00026 2.93686 - D86 -1.23690 0.00006 0.00032 0.00000 0.00032 -1.23658 - D87 0.84840 -0.00007 -0.00006 0.00000 -0.00006 0.84834 - D88 2.50799 0.00003 0.00117 0.00000 0.00117 2.50916 - D89 -1.66897 0.00001 0.00151 0.00000 0.00152 -1.66746 - D90 0.42438 -0.00006 0.00031 0.00000 0.00031 0.42469 - D91 -1.12019 0.00009 0.00061 0.00000 0.00061 -1.11958 - D92 0.98604 0.00006 0.00095 0.00000 0.00095 0.98699 - D93 3.07939 -0.00000 -0.00025 0.00000 -0.00025 3.07914 - D94 -0.70860 -0.00002 -0.00084 0.00000 -0.00084 -0.70944 - D95 -2.79583 0.00035 0.00075 0.00000 0.00075 -2.79507 - D96 1.40557 0.00014 -0.00026 0.00000 -0.00026 1.40531 - D97 2.88263 -0.00059 -0.00044 0.00000 -0.00044 2.88219 - D98 0.79540 -0.00023 0.00115 0.00000 0.00116 0.79655 - D99 -1.28639 -0.00043 0.00014 0.00000 0.00014 -1.28625 - D100 -1.56107 -0.00013 0.00126 0.00000 0.00126 -1.55981 - D101 0.52986 0.00000 0.00031 0.00000 0.00031 0.53018 - D102 2.61567 0.00010 0.00065 0.00000 0.00065 2.61632 - D103 1.05326 -0.00019 0.00157 0.00000 0.00157 1.05484 - D104 -3.13899 -0.00006 0.00063 0.00000 0.00063 -3.13836 - D105 -1.05319 0.00005 0.00097 0.00000 0.00097 -1.05222 - D106 0.85005 0.00001 0.00059 0.00000 0.00059 0.85063 - D107 2.93776 0.00000 -0.00036 0.00000 -0.00036 2.93739 - D108 -1.23712 -0.00018 -0.00013 0.00000 -0.00013 -1.23725 - D109 -1.23561 0.00017 0.00081 0.00000 0.00081 -1.23480 - D110 0.85210 0.00016 -0.00014 0.00000 -0.00014 0.85196 - D111 2.96040 -0.00002 0.00010 0.00000 0.00010 2.96050 - D112 2.94086 0.00002 0.00015 0.00000 0.00015 2.94100 - D113 -1.25462 0.00000 -0.00080 0.00000 -0.00080 -1.25542 - D114 0.85369 -0.00018 -0.00057 0.00000 -0.00057 0.85312 - D115 -0.69125 -0.00066 -0.01011 0.00000 -0.01012 -0.70137 - D116 1.41197 -0.00019 0.00058 0.00000 0.00057 1.41254 - D117 -2.79510 -0.00004 0.00199 0.00000 0.00199 -2.79312 - D118 2.91216 -0.00016 -0.01224 0.00000 -0.01225 2.89991 - D119 -1.26781 0.00031 -0.00155 0.00000 -0.00156 -1.26937 - D120 0.80830 0.00045 -0.00014 0.00000 -0.00015 0.80816 - D121 2.57424 -0.00006 -0.00020 0.00000 -0.00020 2.57403 - D122 -1.60095 0.00009 0.00041 0.00000 0.00041 -1.60053 - D123 0.48844 -0.00008 0.00031 0.00000 0.00031 0.48874 - D124 -1.10536 0.00003 0.00051 0.00000 0.00051 -1.10485 - D125 1.00264 0.00017 0.00112 0.00000 0.00112 1.00377 - D126 3.09202 0.00001 0.00102 0.00000 0.00102 3.09304 - D127 -0.57461 -0.00035 -0.00136 0.00000 -0.00137 -0.57599 - D128 -2.65611 -0.00053 -0.00871 0.00000 -0.00872 -2.66483 - D129 1.56695 -0.00225 -0.01497 0.00000 -0.01497 1.55198 - D130 3.00914 0.00095 0.00515 0.00000 0.00515 3.01429 - D131 0.92764 0.00077 -0.00220 0.00000 -0.00220 0.92545 - D132 -1.13249 -0.00095 -0.00846 0.00000 -0.00844 -1.14093 - D133 2.56414 -0.00001 0.00129 0.00000 0.00127 2.56540 - D134 -1.62117 0.00055 0.01028 0.00000 0.01027 -1.61090 - D135 0.47475 0.00008 0.00366 0.00000 0.00364 0.47839 - D136 -1.09468 -0.00044 0.00226 0.00000 0.00228 -1.09240 - D137 1.00320 0.00012 0.01125 0.00000 0.01128 1.01448 - D138 3.09912 -0.00035 0.00463 0.00000 0.00465 3.10376 - D139 0.80707 0.00069 0.00788 0.00000 0.00788 0.81495 - D140 2.89659 0.00039 0.01249 0.00000 0.01249 2.90908 - D141 -1.27536 -0.00076 0.00931 0.00000 0.00932 -1.26605 - D142 -1.27261 0.00061 0.00204 0.00000 0.00204 -1.27058 - D143 0.81691 0.00030 0.00665 0.00000 0.00664 0.82355 - D144 2.92814 -0.00085 0.00346 0.00000 0.00347 2.93161 - D145 2.90772 0.00037 0.00075 0.00000 0.00074 2.90845 - D146 -1.28595 0.00007 0.00536 0.00000 0.00535 -1.28060 - D147 0.82528 -0.00108 0.00218 0.00000 0.00217 0.82745 - Item Value Threshold Converged? - Maximum Force 0.016062 0.000015 NO - RMS Force 0.001453 0.000010 NO - Maximum Displacement 0.157821 0.000060 NO - RMS Displacement 0.029436 0.000040 NO - Predicted change in Energy=-8.270118D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:50:55 2022, MaxMem= 6039797760 cpu: 2.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.369451 42.098961 23.443839 - 2 8 0 37.087119 43.743274 23.195904 - 3 8 0 39.547551 43.678918 24.134162 - 4 6 0 37.734454 45.006710 23.369929 - 5 6 0 38.790731 44.853789 24.432778 - 6 6 0 35.972271 43.814645 22.299680 - 7 6 0 40.778617 43.602346 24.859369 - 8 1 0 38.179503 45.312463 22.405896 - 9 1 0 37.004470 45.758789 23.677756 - 10 1 0 39.444807 45.728129 24.428829 - 11 1 0 38.348433 44.749315 25.427845 - 12 1 0 36.316314 44.136339 21.323508 - 13 1 0 35.533373 42.821836 22.237617 - 14 1 0 35.238073 44.523708 22.683616 - 15 1 0 41.260501 42.667940 24.581512 - 16 1 0 41.414503 44.445861 24.587615 - 17 1 0 40.584694 43.618161 25.934324 - 18 8 0 39.697841 40.632836 24.159048 - 19 8 0 37.535009 41.597036 25.299481 - 20 6 0 39.219319 39.931921 25.311724 - 21 6 0 38.447247 40.909249 26.158131 - 22 6 0 40.665063 39.884070 23.415630 - 23 6 0 36.514284 42.304375 26.011841 - 24 1 0 38.584694 39.101708 24.986356 - 25 1 0 40.061321 39.533935 25.881872 - 26 1 0 37.895464 40.372286 26.932970 - 27 1 0 39.109509 41.638653 26.635431 - 28 1 0 41.554976 39.728057 24.027394 - 29 1 0 40.246905 38.918305 23.121280 - 30 1 0 40.919308 40.464934 22.532541 - 31 1 0 36.960632 43.057361 26.665633 - 32 1 0 35.876642 42.786070 25.275273 - 33 1 0 35.932415 41.600083 26.607455 - 34 8 0 37.138247 40.787611 22.385226 - 35 8 0 39.216445 42.139968 21.518565 - 36 6 0 37.726880 40.327025 21.162204 - 37 6 0 38.440540 41.488632 20.513019 - 38 6 0 36.180593 39.872511 22.928795 - 39 6 0 40.062029 43.154010 20.973019 - 40 1 0 38.419839 39.511342 21.390896 - 41 1 0 36.949290 39.952033 20.493807 - 42 1 0 39.089484 41.122490 19.714265 - 43 1 0 37.746368 42.222418 20.086438 - 44 1 0 35.344565 39.766771 22.235989 - 45 1 0 36.644828 38.898500 23.099211 - 46 1 0 35.833025 40.286950 23.871679 - 47 1 0 40.778971 42.702629 20.286097 - 48 1 0 39.452981 43.889968 20.446025 - 49 1 0 40.585017 43.622978 21.803329 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.099907 0.000000 - 3 O 2.088236 2.634045 0.000000 - 4 C 2.977194 1.430244 2.373690 0.000000 - 5 C 2.957119 2.380209 1.429080 1.506238 0.000000 - 6 C 3.162142 1.432200 4.020743 2.381542 3.684243 - 7 C 3.173006 4.051435 1.430842 3.668459 2.387420 - 8 H 3.382307 2.068761 2.743525 1.104950 2.166156 - 9 H 3.913084 2.073961 3.316840 1.092363 2.140049 - 10 H 3.911196 3.319404 2.072836 2.137059 1.091925 - 11 H 3.310755 2.754014 2.063310 2.162924 1.093939 - 12 H 3.586375 2.062646 4.306960 2.637519 4.037949 - 13 H 3.165574 2.044868 4.521625 3.301600 4.422436 - 14 H 4.032724 2.071350 4.624863 2.633674 3.973651 - 15 H 3.158513 4.526960 2.038725 4.401226 3.301488 - 16 H 4.011048 4.599646 2.068655 3.916641 2.659804 - 17 H 3.663030 4.443830 2.078446 4.077752 2.645698 - 18 O 2.103727 4.173528 3.049889 4.858845 4.325994 - 19 O 2.095622 3.038418 3.121302 3.922860 3.596451 - 20 C 2.984515 4.852770 3.941367 5.632839 5.018069 - 21 C 2.964599 4.319309 3.602524 5.007128 4.319053 - 22 C 3.190043 5.267201 4.020696 5.901864 5.407940 - 23 C 3.174662 3.213732 3.823056 3.971288 3.764992 - 24 H 3.377753 5.195438 4.754385 6.181002 5.782330 - 25 H 3.922472 5.811956 4.527619 6.455651 5.658190 - 26 H 3.921748 5.097317 4.636435 5.847997 5.209254 - 27 H 3.308448 4.511079 3.257438 4.888567 3.910294 - 28 H 4.013638 6.064246 4.432884 6.549261 5.837681 - 29 H 3.707486 5.768027 4.917160 6.591123 6.250635 - 30 H 3.162638 5.086574 3.844035 5.610013 5.234863 - 31 H 3.644621 3.539138 3.672442 3.906460 3.400303 - 32 H 3.168653 2.589453 3.946502 3.465983 3.671127 - 33 H 4.024486 4.191096 4.848498 5.033292 4.846214 - 34 O 2.087143 3.065250 4.150082 4.373317 4.843240 - 35 O 2.103749 3.149299 3.052761 3.720491 4.004834 - 36 C 2.959479 4.026907 4.835552 5.174317 5.685070 - 37 C 2.994538 3.756730 4.374414 4.586650 5.177974 - 38 C 3.164403 3.984462 5.222839 5.382293 5.821332 - 39 C 3.175358 3.760124 3.245465 3.820377 4.058987 - 40 H 3.303466 4.789931 5.115265 5.880935 6.158924 - 41 H 3.915207 4.657663 5.821754 5.868417 6.552374 - 42 H 3.921947 4.795809 5.126465 5.503376 6.022973 - 43 H 3.416959 3.523689 4.663660 4.305082 5.187049 - 44 H 4.005990 4.446404 6.047566 5.869783 6.525312 - 45 H 3.651855 4.865881 5.687646 6.210539 6.469062 - 46 H 3.146408 3.738395 5.037067 5.113054 5.469815 - 47 H 4.017653 4.814529 4.156578 4.907942 5.076962 - 48 H 3.656314 3.630516 3.695381 3.570666 4.154722 - 49 H 3.150021 3.766833 2.551911 3.534779 3.412970 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.449590 0.000000 - 8 H 2.669573 3.962249 0.000000 - 9 H 2.596965 4.504512 1.788166 0.000000 - 10 H 4.500356 2.546245 2.421988 2.553486 0.000000 - 11 H 4.037966 2.746724 3.078612 2.426537 1.777117 - 12 H 1.083866 5.718357 2.454854 2.940814 4.686606 - 13 H 1.087268 5.915687 3.637794 3.586616 5.342963 - 14 H 1.090515 6.023324 3.057986 2.373584 4.710946 - 15 H 5.872569 1.087444 4.606447 5.337033 3.561575 - 16 H 5.937253 1.090742 3.997014 4.690417 2.355659 - 17 H 5.875687 1.092422 4.594062 4.742614 2.831576 - 18 O 5.240328 3.236745 5.222816 5.810446 5.108701 - 19 O 4.044595 3.838745 4.753169 4.497961 4.633713 - 20 C 5.889930 4.013484 6.202845 6.444206 5.867400 - 21 C 5.427197 3.791417 5.791308 5.634882 5.216053 - 22 C 6.222303 3.990345 6.055165 6.926830 6.055462 - 23 C 4.044111 4.604070 4.982408 4.197763 4.776608 - 24 H 6.021192 5.008510 6.737687 6.966080 6.705228 - 25 H 6.919314 4.255819 7.001074 7.276762 6.392141 - 26 H 6.084068 4.800591 6.706745 6.356469 6.111975 - 27 H 5.777191 3.129921 5.678975 5.491315 4.658898 - 28 H 7.131044 4.037949 6.723739 7.563007 6.372977 - 29 H 6.551463 5.024332 6.758046 7.590472 6.980455 - 30 H 5.978961 3.908616 5.569660 6.682992 5.785438 - 31 H 4.540031 4.258710 4.971569 4.028280 4.278717 - 32 H 3.149803 4.986846 4.463088 3.558245 4.701486 - 33 H 4.843841 5.527253 6.040221 5.198776 5.841581 - 34 O 3.244958 5.224596 4.643159 5.138204 5.822821 - 35 O 3.733544 3.967354 3.453597 4.759286 4.625655 - 36 C 4.066448 5.806019 5.158123 6.029422 6.541715 - 37 C 3.833386 5.368905 4.274670 5.505642 5.857939 - 38 C 3.997449 6.227407 5.819119 5.990658 6.869749 - 39 C 4.350011 3.977212 3.202492 4.842431 4.353122 - 40 H 5.033378 5.859219 5.894149 6.801734 6.994858 - 41 H 4.374416 6.859056 5.822690 6.622612 7.421272 - 42 H 4.863033 5.956085 5.062491 6.446070 6.600400 - 43 H 3.252852 5.820618 3.887913 5.094496 5.833615 - 44 H 4.096750 7.150013 6.230606 6.382653 7.560312 - 45 H 5.025939 6.504808 6.631352 6.894027 7.500106 - 46 H 3.864609 6.035417 5.736746 5.599188 6.554526 - 47 H 5.328740 4.660934 4.249943 5.923708 5.300554 - 48 H 3.944243 4.617102 2.736115 4.464502 4.386527 - 49 H 4.643332 3.062236 3.000657 4.571158 3.553167 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.620696 0.000000 - 13 H 4.670898 1.782277 0.000000 - 14 H 4.154038 1.778357 1.783951 0.000000 - 15 H 3.678117 6.100473 6.190115 6.581454 0.000000 - 16 H 3.193565 6.061496 6.538168 6.463712 1.784589 - 17 H 2.556735 6.304538 6.309962 6.322458 1.785984 - 18 O 4.513995 5.634674 5.081969 6.099616 2.600391 - 19 O 3.258067 4.872540 3.857680 4.547975 3.942285 - 20 C 4.896857 6.481546 5.602494 6.621312 3.490764 - 21 C 3.910139 6.191007 5.245863 5.952761 3.673298 - 22 C 5.752077 6.431981 6.029297 7.177347 3.076322 - 23 C 3.111733 5.037436 3.933792 4.198957 4.970372 - 24 H 5.669762 6.626425 5.541252 6.774995 4.476813 - 25 H 5.508204 7.482372 6.677814 7.641361 3.598744 - 26 H 4.650695 6.937426 5.798802 6.507921 4.703494 - 27 H 3.422531 6.500531 5.790461 6.239263 3.147186 - 28 H 6.120148 7.361218 7.002462 8.044083 3.006106 - 29 H 6.551726 6.775648 6.183510 7.529973 4.149628 - 30 H 5.774782 6.010702 5.886448 6.983760 3.027859 - 31 H 2.514124 5.487954 4.658311 4.579721 4.794173 - 32 H 3.160278 4.199165 3.057199 3.184940 5.429659 - 33 H 4.140806 5.873676 4.554931 4.942288 5.799419 - 34 O 5.139764 3.607880 2.595281 4.202156 5.035105 - 35 O 4.779603 3.526231 3.814053 4.781946 3.720022 - 36 C 6.175651 4.065291 3.491714 5.110871 5.445918 - 37 C 5.898817 3.489925 3.633633 4.917211 5.088769 - 38 C 5.893046 4.558025 3.097602 4.752061 6.029209 - 39 C 5.032582 3.888212 4.713626 5.298374 3.833252 - 40 H 6.613502 5.081334 4.473030 6.076065 5.311638 - 41 H 7.022552 4.312479 3.644374 5.350115 6.532382 - 42 H 6.807938 4.400389 4.679852 5.934534 5.549038 - 43 H 5.939555 2.690444 3.143918 4.281683 5.723051 - 44 H 6.636032 4.568375 3.060895 4.779138 6.994038 - 45 H 6.523560 5.540397 4.167762 5.813315 6.140873 - 46 H 5.353655 4.641610 3.030775 4.440223 5.969126 - 47 H 6.044337 4.800735 5.598119 6.306027 4.322460 - 48 H 5.174653 3.266397 4.440049 4.813926 4.675760 - 49 H 4.405459 4.326153 5.133181 5.493272 3.014412 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785300 0.000000 - 18 O 4.203542 3.584729 0.000000 - 19 O 4.865494 3.713294 2.628329 0.000000 - 20 C 5.071373 3.979981 1.431407 2.368471 0.000000 - 21 C 4.876346 3.457886 2.374178 1.429163 1.505879 - 22 C 4.769187 4.504855 1.431376 4.034896 2.384876 - 23 C 5.534124 4.277883 4.044988 1.431665 3.665504 - 24 H 6.060263 5.029612 2.065887 2.725169 1.094471 - 25 H 5.256731 4.117957 2.075530 3.313278 1.091984 - 26 H 5.871825 4.331854 3.318296 2.073216 2.138914 - 27 H 4.169767 2.566354 2.736837 2.065319 2.162682 - 28 H 4.753026 4.439678 2.070002 4.612095 2.673267 - 29 H 5.836720 5.487801 2.077991 4.390278 2.623241 - 30 H 4.507364 4.650477 2.041004 4.515650 3.301200 - 31 H 5.107158 3.739404 4.433239 2.080584 4.086945 - 32 H 5.822000 4.826228 4.525918 2.040728 4.395564 - 33 H 6.498576 5.115608 4.594420 2.068601 3.907099 - 34 O 6.043151 5.699659 3.117999 3.050487 3.691538 - 35 O 4.423536 4.853461 3.078204 4.173408 4.389024 - 36 C 6.503600 6.463111 3.599900 4.332067 4.427414 - 37 C 5.847391 6.206676 3.950534 4.872572 5.104646 - 38 C 7.145700 6.516073 3.802979 3.229331 3.862089 - 39 C 4.069812 5.010305 4.079183 5.246740 5.469586 - 40 H 6.598219 6.495791 3.248646 4.517752 4.023549 - 41 H 7.542671 7.500392 4.631632 5.113082 5.325951 - 42 H 6.340351 6.866816 4.512865 5.816892 5.724147 - 43 H 6.217677 6.648456 4.787605 5.254673 5.892331 - 44 H 8.016744 7.481300 4.837276 4.187231 4.949863 - 45 H 7.465812 6.770200 3.667705 3.593842 3.548404 - 46 H 6.997285 6.158720 3.890889 2.579087 3.696858 - 47 H 4.684636 5.725243 4.522458 6.072862 5.946953 - 48 H 4.616205 5.610354 4.945241 5.700192 6.276604 - 49 H 3.019509 4.130998 3.908637 5.062616 5.272368 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.673011 0.000000 - 23 C 2.388330 5.461424 0.000000 - 24 H 2.158508 2.721618 3.949088 0.000000 - 25 H 2.138467 2.563094 4.502632 1.780224 0.000000 - 26 H 1.092323 4.503411 2.547372 2.424606 2.549230 - 27 H 1.094731 3.983143 2.750862 3.070989 2.429739 - 28 H 3.948827 1.091119 5.998669 3.183473 2.389096 - 29 H 4.052788 1.092794 5.809757 2.505013 2.834486 - 30 H 4.410601 1.087147 5.907056 3.651029 3.580631 - 31 H 2.661197 5.861323 1.092547 4.593990 4.758475 - 32 H 3.303014 5.899902 1.086808 4.581653 5.334405 - 33 H 2.646417 5.960738 1.090575 3.988035 4.673681 - 34 O 3.995383 3.783721 3.980232 3.420578 4.726796 - 35 O 4.861266 3.284269 5.245783 4.653569 5.152055 - 36 C 5.081063 3.729217 5.375806 4.106261 5.324836 - 37 C 5.674770 3.993528 5.883277 5.072369 5.939053 - 38 C 4.079357 4.510832 3.940874 3.256899 4.888287 - 39 C 5.876381 4.125834 6.220780 5.891565 6.099326 - 40 H 4.968040 3.046227 5.725846 3.622473 4.781615 - 41 H 5.936725 4.727434 6.014270 4.855985 6.236248 - 42 H 6.479301 4.209066 6.905648 5.668625 6.442620 - 43 H 6.251487 5.007012 6.052698 5.869481 6.795145 - 44 H 5.129824 5.450964 4.697312 4.301774 5.966110 - 45 H 4.080296 4.151356 4.483351 2.713980 4.451899 - 46 H 3.528353 4.870203 3.019008 3.196714 4.741982 - 47 H 6.567642 4.213220 7.150546 6.314579 6.470575 - 48 H 6.521068 5.131756 6.490636 6.655521 6.992391 - 49 H 5.558659 4.072512 6.001764 5.880037 5.799056 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779360 0.000000 - 28 H 4.716930 4.053707 0.000000 - 29 H 4.708748 4.587288 1.785438 0.000000 - 30 H 5.340036 4.635374 1.783717 1.786281 0.000000 - 31 H 2.855698 2.575135 6.257202 6.363475 6.282854 - 32 H 3.556678 3.690261 6.569027 6.220811 6.191828 - 33 H 2.338163 3.177451 6.463311 6.161182 6.539311 - 34 O 4.629022 4.761763 4.829789 3.701328 3.797663 - 35 O 5.846834 5.142477 4.192882 3.742947 2.594924 - 36 C 5.773405 5.795536 4.818962 3.488982 3.476844 - 37 C 6.539044 6.160677 5.014994 4.083205 3.357189 - 38 C 4.384515 5.043506 5.487420 4.181202 4.792014 - 39 C 6.924810 5.938561 4.826515 4.752936 3.224619 - 40 H 5.633008 5.701424 4.102093 2.585361 2.908614 - 41 H 6.521861 6.725383 5.809367 4.341252 4.492276 - 42 H 7.355147 6.940415 5.160055 4.219693 3.423933 - 43 H 7.093674 6.714777 6.021500 5.136157 4.374897 - 44 H 5.379161 6.085544 6.463732 5.053372 5.626112 - 45 H 4.293465 5.107635 5.065495 3.602199 4.587593 - 46 H 3.692213 4.494527 5.751289 4.681732 5.262627 - 47 H 7.610914 6.650803 4.842268 4.758409 3.173875 - 48 H 7.541909 6.595084 5.879293 5.701293 4.270191 - 49 H 6.641830 5.428064 4.588866 4.897475 3.258335 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783741 0.000000 - 33 H 1.784453 1.784485 0.000000 - 34 O 4.848216 3.733344 4.465575 0.000000 - 35 O 5.694086 5.067996 6.080554 2.626572 0.000000 - 36 C 6.191091 5.136888 5.872950 1.433322 2.373302 - 37 C 6.519639 5.562012 6.591302 2.385908 1.427371 - 38 C 4.971487 3.753288 4.071687 1.431774 4.043082 - 39 C 6.483353 6.013504 7.156484 4.017794 1.428605 - 40 H 6.521226 5.681556 6.145129 2.063985 2.749646 - 41 H 6.909025 5.660809 6.413018 2.076382 3.313183 - 42 H 7.523115 6.634355 7.596792 3.324681 2.075302 - 43 H 6.678347 5.544148 6.797160 2.777212 2.053999 - 44 H 5.749905 4.317004 4.776643 2.069223 4.597632 - 45 H 5.487734 4.520902 4.484847 2.078936 4.429308 - 46 H 4.093025 2.866632 3.036226 2.040541 4.518667 - 47 H 7.443388 6.995117 8.041410 4.618279 2.068103 - 48 H 6.751930 6.109862 7.456619 4.329332 2.066105 - 49 H 6.090821 5.909620 6.987019 4.500904 2.037988 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.509994 0.000000 - 38 C 2.391324 3.681736 0.000000 - 39 C 3.671588 2.369453 5.445993 0.000000 - 40 H 1.094455 2.163509 2.740401 4.017516 0.000000 - 41 H 1.091796 2.141339 2.554679 4.491263 1.778059 - 42 H 2.141491 1.092336 4.511906 2.580190 2.419775 - 43 H 2.179487 1.096489 4.006582 2.648807 3.083035 - 44 H 2.672513 3.939352 1.090919 5.943311 3.199490 - 45 H 2.638848 4.076978 1.092361 5.857245 2.538618 - 46 H 3.305986 4.418571 1.087011 5.874243 3.667078 - 47 H 3.965642 2.644530 6.011530 1.090694 4.119513 - 48 H 4.023295 2.606902 5.745662 1.091007 4.597013 - 49 H 4.409455 3.289242 5.893354 1.087594 4.665152 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.560876 0.000000 - 43 H 2.440477 1.775477 0.000000 - 44 H 2.375850 4.713967 4.052089 0.000000 - 45 H 2.826793 4.730786 4.619374 1.785982 0.000000 - 46 H 3.573267 5.346657 4.662077 1.784562 1.784243 - 47 H 4.719679 2.382896 3.076873 6.477199 6.283004 - 48 H 4.666699 2.885574 2.412997 6.089648 6.311883 - 49 H 5.330027 3.585142 3.601002 6.520726 6.286898 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.569191 0.000000 - 48 H 6.149871 1.787066 0.000000 - 49 H 6.163488 1.785119 1.787474 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3648470 0.3631523 0.3182568 - Leave Link 202 at Wed May 18 22:50:55 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2039.5728941045 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2908 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.25D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 210 - GePol: Fraction of low-weight points (<1% of avg) = 7.22% - GePol: Cavity surface area = 369.274 Ang**2 - GePol: Cavity volume = 453.672 Ang**3 - Leave Link 301 at Wed May 18 22:50:55 2022, MaxMem= 6039797760 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50995 LenP2D= 108287. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.19D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:50:57 2022, MaxMem= 6039797760 cpu: 38.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:50:57 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.006508 0.001456 -0.012344 - Rot= 1.000000 -0.000032 0.000049 -0.000013 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.025807 -0.005932 0.050057 - Rot= 1.000000 0.000178 -0.000144 0.000081 Ang= 0.03 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.51D-01 - Max alpha theta= 1.105 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 22:50:58 2022, MaxMem= 6039797760 cpu: 37.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25369392. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 455. - Iteration 1 A*A^-1 deviation from orthogonality is 5.25D-15 for 701 455. - Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 626. - Iteration 1 A^-1*A deviation from orthogonality is 4.80D-15 for 701 626. - E= -1126.64268717858 - DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64268717858 IErMin= 1 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 28.554 Goal= None Shift= 0.000 - RMSDP=2.69D-05 MaxDP=1.47D-03 OVMax= 1.10D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.69D-05 CP: 1.00D+00 - E= -1126.64271399741 Delta-E= -0.000026818831 Rises=F Damp=F - DIIS: error= 5.20D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64271399741 IErMin= 2 ErrMin= 5.20D-05 - ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 1.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D+00 0.786D+00 - Coeff: 0.214D+00 0.786D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.74D-06 MaxDP=1.73D-04 DE=-2.68D-05 OVMax= 2.63D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.36D-06 CP: 1.00D+00 1.06D+00 - E= -1126.64271643211 Delta-E= -0.000002434697 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64271643211 IErMin= 3 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 2.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02 0.209D+00 0.793D+00 - Coeff: -0.112D-02 0.209D+00 0.793D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=9.01D-05 DE=-2.43D-06 OVMax= 1.25D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.09D-06 CP: 1.00D+00 1.11D+00 1.19D+00 - E= -1126.64271679070 Delta-E= -0.000000358586 Rises=F Damp=F - DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64271679070 IErMin= 4 ErrMin= 1.11D-05 - ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 3.84D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.281D-01-0.117D-01 0.350D+00 0.689D+00 - Coeff: -0.281D-01-0.117D-01 0.350D+00 0.689D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.71D-07 MaxDP=5.00D-05 DE=-3.59D-07 OVMax= 6.62D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.74D-07 CP: 1.00D+00 1.13D+00 1.33D+00 1.20D+00 - E= -1126.64271689060 Delta-E= -0.000000099900 Rises=F Damp=F - DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64271689060 IErMin= 5 ErrMin= 1.86D-06 - ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 1.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.363D-02-0.209D-01-0.413D-01 0.111D+00 0.955D+00 - Coeff: -0.363D-02-0.209D-01-0.413D-01 0.111D+00 0.955D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.81D-07 MaxDP=2.78D-05 DE=-9.99D-08 OVMax= 3.31D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.22D-07 CP: 1.00D+00 1.13D+00 1.39D+00 1.41D+00 1.39D+00 - E= -1126.64271689940 Delta-E= -0.000000008804 Rises=F Damp=F - DIIS: error= 5.54D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64271689940 IErMin= 6 ErrMin= 5.54D-07 - ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-10 BMatP= 5.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-02-0.464D-02-0.385D-01-0.249D-01 0.256D+00 0.811D+00 - Coeff: 0.107D-02-0.464D-02-0.385D-01-0.249D-01 0.256D+00 0.811D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.09D-07 MaxDP=9.20D-06 DE=-8.80D-09 OVMax= 8.77D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.28D-08 CP: 1.00D+00 1.13D+00 1.41D+00 1.46D+00 1.54D+00 - CP: 1.27D+00 - E= -1126.64271690022 Delta-E= -0.000000000821 Rises=F Damp=F - DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64271690022 IErMin= 7 ErrMin= 1.70D-07 - ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 5.74D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.372D-03 0.596D-03-0.877D-03-0.102D-01-0.481D-01 0.108D+00 - Coeff-Com: 0.951D+00 - Coeff: 0.372D-03 0.596D-03-0.877D-03-0.102D-01-0.481D-01 0.108D+00 - Coeff: 0.951D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.70D-08 MaxDP=2.93D-06 DE=-8.21D-10 OVMax= 3.40D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 7.32D-09 CP: 1.00D+00 1.13D+00 1.41D+00 1.48D+00 1.60D+00 - CP: 1.43D+00 1.18D+00 - E= -1126.64271690027 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 3.94D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64271690027 IErMin= 8 ErrMin= 3.94D-08 - ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 3.05D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-04 0.396D-03 0.200D-02-0.162D-02-0.308D-01-0.174D-01 - Coeff-Com: 0.295D+00 0.752D+00 - Coeff: 0.534D-04 0.396D-03 0.200D-02-0.162D-02-0.308D-01-0.174D-01 - Coeff: 0.295D+00 0.752D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.45D-09 MaxDP=5.33D-07 DE=-4.80D-11 OVMax= 7.97D-07 - - Error on total polarization charges = 0.04067 - SCF Done: E(RwB97X) = -1126.64271690 A.U. after 8 cycles - NFock= 8 Conv=0.74D-08 -V/T= 2.0043 - KE= 1.121870457640D+03 PE=-6.680798596187D+03 EE= 2.392712527543D+03 - Leave Link 502 at Wed May 18 22:56:31 2022, MaxMem= 6039797760 cpu: 9274.6 elap: 333.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50995 LenP2D= 108287. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 202 - Leave Link 701 at Wed May 18 22:56:36 2022, MaxMem= 6039797760 cpu: 135.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 22:56:36 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 22:59:49 2022, MaxMem= 6039797760 cpu: 5395.8 elap: 193.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45056482D+02 1.59100999D+02 8.86436182D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000006977 -0.000365392 -0.000700232 - 2 8 0.000839022 -0.000124849 0.001643527 - 3 8 -0.000117475 -0.000279584 -0.000489317 - 4 6 0.002350073 0.001864494 -0.006674754 - 5 6 -0.000394683 0.000207032 0.000328329 - 6 6 -0.000548923 -0.000616065 0.004507929 - 7 6 0.000302354 -0.000391096 0.000155104 - 8 1 -0.002297738 -0.001911554 0.005372208 - 9 1 -0.000016507 0.000018115 -0.000082141 - 10 1 -0.000200285 0.000225535 -0.000189870 - 11 1 -0.000089455 0.000268332 0.000356337 - 12 1 0.008471812 -0.005240815 -0.008145004 - 13 1 0.000395519 0.000070616 -0.000077784 - 14 1 -0.000101864 0.000067751 0.000303479 - 15 1 0.000123979 0.000093062 0.000135943 - 16 1 0.000028677 0.000036972 -0.000038095 - 17 1 0.000057307 -0.000048736 0.000046924 - 18 8 -0.000180712 -0.000093613 0.000424613 - 19 8 -0.000703518 0.000177655 -0.000206725 - 20 6 0.000092325 0.000113704 0.000133926 - 21 6 0.000321653 -0.000147238 0.000143287 - 22 6 -0.000007150 -0.000003443 -0.000058883 - 23 6 -0.000082272 -0.000299769 0.000088471 - 24 1 -0.000009509 0.000010288 -0.000148579 - 25 1 0.000100849 -0.000017784 -0.000066922 - 26 1 0.000107670 -0.000099528 -0.000027099 - 27 1 0.000100910 -0.000031818 -0.000036409 - 28 1 0.000012616 -0.000051752 -0.000066659 - 29 1 0.000050223 0.000008371 0.000012355 - 30 1 0.000034253 -0.000046719 -0.000091693 - 31 1 0.000118074 -0.000093893 0.000040476 - 32 1 -0.000076324 0.000061356 -0.000001880 - 33 1 0.000093574 -0.000043473 -0.000039326 - 34 8 0.001119114 0.000434282 -0.001782387 - 35 8 0.000401059 -0.001653858 0.001565550 - 36 6 -0.000759304 0.000926381 -0.000218371 - 37 6 -0.002733728 0.000268039 0.000350797 - 38 6 0.000167831 -0.000343864 -0.000267543 - 39 6 0.001798108 0.000657371 0.001416711 - 40 1 -0.000199278 0.000175330 -0.000192764 - 41 1 -0.000105681 0.000024927 0.000200131 - 42 1 0.000276146 -0.000413870 0.000260080 - 43 1 0.000541405 0.005539393 -0.005779709 - 44 1 -0.000009585 0.000006109 0.000022276 - 45 1 -0.000006689 0.000027591 0.000099417 - 46 1 0.000057825 0.000128320 0.000148970 - 47 1 0.000106297 0.000214895 -0.000142687 - 48 1 -0.009327475 0.000498968 0.008162809 - 49 1 -0.000093544 0.000193824 -0.000394818 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009327475 RMS 0.001896740 - Leave Link 716 at Wed May 18 22:59:49 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015055308 RMS 0.002903460 - Search for a local minimum. - Step number 26 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .29035D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 24 23 25 26 - 22 - ITU= 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 - ITU= -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.81327. - Iteration 1 RMS(Cart)= 0.00801955 RMS(Int)= 0.00001676 - Iteration 2 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000031 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 - ITry= 1 IFail=0 DXMaxC= 4.29D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96825 -0.01157 -0.00328 0.00000 -0.00328 3.96497 - R2 3.94619 0.00064 -0.00193 0.00000 -0.00193 3.94426 - R3 3.97547 0.00032 -0.00049 0.00000 -0.00049 3.97497 - R4 3.96015 0.00016 -0.00017 0.00000 -0.00017 3.95999 - R5 3.94413 0.00064 -0.00254 0.00000 -0.00254 3.94159 - R6 3.97551 -0.01135 -0.00602 0.00000 -0.00602 3.96949 - R7 2.70277 -0.00118 -0.00063 0.00000 -0.00063 2.70214 - R8 2.70647 -0.00449 -0.00060 0.00000 -0.00060 2.70586 - R9 2.70057 0.00218 0.00144 0.00000 0.00144 2.70201 - R10 2.70390 0.00053 0.00059 0.00000 0.00059 2.70449 - R11 2.84638 0.00156 0.00093 0.00000 0.00093 2.84731 - R12 2.08805 -0.00601 -0.00608 0.00000 -0.00608 2.08198 - R13 2.06427 -0.00006 0.00006 0.00000 0.00006 2.06433 - R14 2.06344 0.00014 0.00011 0.00000 0.00011 2.06355 - R15 2.06724 0.00016 0.00057 0.00000 0.00057 2.06781 - R16 2.04821 0.00848 0.00754 0.00000 0.00754 2.05575 - R17 2.05464 -0.00020 -0.00041 0.00000 -0.00041 2.05423 - R18 2.06077 0.00020 0.00016 0.00000 0.00016 2.06094 - R19 2.05497 -0.00002 0.00005 0.00000 0.00005 2.05502 - R20 2.06120 0.00015 0.00017 0.00000 0.00017 2.06137 - R21 2.06438 -0.00012 -0.00014 0.00000 -0.00014 2.06424 - R22 2.70497 -0.00028 -0.00032 0.00000 -0.00032 2.70465 - R23 2.70491 0.00010 -0.00024 0.00000 -0.00024 2.70467 - R24 2.70073 0.00044 0.00061 0.00000 0.00061 2.70133 - R25 2.70546 0.00001 -0.00031 0.00000 -0.00031 2.70515 - R26 2.84570 -0.00019 -0.00006 0.00000 -0.00006 2.84564 - R27 2.06825 -0.00005 -0.00007 0.00000 -0.00007 2.06819 - R28 2.06355 0.00008 0.00008 0.00000 0.00008 2.06363 - R29 2.06419 -0.00008 -0.00009 0.00000 -0.00009 2.06410 - R30 2.06874 0.00018 -0.00002 0.00000 -0.00002 2.06872 - R31 2.06192 -0.00002 -0.00006 0.00000 -0.00006 2.06186 - R32 2.06508 0.00001 0.00017 0.00000 0.00017 2.06525 - R33 2.05441 -0.00001 -0.00018 0.00000 -0.00018 2.05423 - R34 2.06461 0.00018 0.00027 0.00000 0.00027 2.06488 - R35 2.05377 0.00007 0.00019 0.00000 0.00019 2.05396 - R36 2.06089 -0.00017 -0.00012 0.00000 -0.00012 2.06077 - R37 2.70859 0.00098 0.00011 0.00000 0.00011 2.70870 - R38 2.70566 0.00036 0.00043 0.00000 0.00043 2.70609 - R39 2.69734 0.00076 0.00021 0.00000 0.00021 2.69755 - R40 2.69967 -0.00720 -0.00269 0.00000 -0.00269 2.69698 - R41 2.85348 0.00295 0.00128 0.00000 0.00128 2.85476 - R42 2.06822 -0.00026 -0.00030 0.00000 -0.00030 2.06792 - R43 2.06320 -0.00002 0.00001 0.00000 0.00001 2.06321 - R44 2.06422 0.00009 -0.00017 0.00000 -0.00017 2.06405 - R45 2.07206 0.00556 -0.00133 0.00000 -0.00133 2.07074 - R46 2.06154 -0.00008 -0.00008 0.00000 -0.00008 2.06146 - R47 2.06426 -0.00002 -0.00013 0.00000 -0.00013 2.06414 - R48 2.05415 0.00033 0.00020 0.00000 0.00020 2.05435 - R49 2.06111 0.00016 0.00020 0.00000 0.00020 2.06131 - R50 2.06170 0.00157 0.00230 0.00000 0.00230 2.06401 - R51 2.05526 -0.00043 -0.00042 0.00000 -0.00042 2.05483 - A1 1.36034 -0.00015 0.00078 0.00000 0.00078 1.36112 - A2 1.61976 0.00555 0.00488 0.00000 0.00488 1.62464 - A3 1.64273 -0.00350 -0.00084 0.00000 -0.00084 1.64188 - A4 1.69365 -0.01143 -0.00889 0.00000 -0.00889 1.68476 - A5 1.62949 0.00074 0.00036 0.00000 0.00035 1.62985 - A6 1.68417 0.00115 0.00086 0.00000 0.00086 1.68503 - A7 1.63148 -0.00293 -0.00243 0.00000 -0.00243 1.62905 - A8 1.35254 -0.00019 -0.00015 0.00000 -0.00015 1.35239 - A9 1.67805 0.00251 -0.00105 0.00000 -0.00105 1.67700 - A10 1.64134 0.00583 0.00384 0.00000 0.00384 1.64518 - A11 1.63459 0.00239 -0.00069 0.00000 -0.00069 1.63390 - A12 1.35469 -0.00106 0.00156 0.00000 0.00156 1.35624 - 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D123 0.48874 -0.00068 0.00009 0.00000 0.00009 0.48883 - D124 -1.10485 0.00051 0.00014 0.00000 0.00014 -1.10471 - D125 1.00377 0.00085 0.00030 0.00000 0.00031 1.00407 - D126 3.09304 0.00059 0.00028 0.00000 0.00028 3.09332 - D127 -0.57599 -0.00122 -0.00036 0.00000 -0.00036 -0.57635 - D128 -2.66483 -0.00189 -0.00237 0.00000 -0.00237 -2.66720 - D129 1.55198 -0.00003 -0.00408 0.00000 -0.00408 1.54790 - D130 3.01429 0.00643 0.00140 0.00000 0.00140 3.01569 - D131 0.92545 0.00576 -0.00060 0.00000 -0.00060 0.92484 - D132 -1.14093 0.00762 -0.00231 0.00000 -0.00231 -1.14324 - D133 2.56540 0.00429 0.00037 0.00000 0.00037 2.56577 - D134 -1.61090 0.00647 0.00281 0.00000 0.00281 -1.60809 - D135 0.47839 0.00071 0.00101 0.00000 0.00101 0.47940 - D136 -1.09240 0.00175 0.00061 0.00000 0.00061 -1.09180 - D137 1.01448 0.00394 0.00305 0.00000 0.00305 1.01753 - D138 3.10376 -0.00183 0.00125 0.00000 0.00125 3.10502 - D139 0.81495 -0.00001 0.00214 0.00000 0.00214 0.81710 - D140 2.90908 0.00006 0.00340 0.00000 0.00340 2.91248 - D141 -1.26605 0.00056 0.00253 0.00000 0.00253 -1.26352 - D142 -1.27058 -0.00027 0.00056 0.00000 0.00056 -1.27002 - D143 0.82355 -0.00020 0.00181 0.00000 0.00181 0.82536 - D144 2.93161 0.00030 0.00094 0.00000 0.00094 2.93255 - D145 2.90845 -0.00093 0.00021 0.00000 0.00021 2.90866 - D146 -1.28060 -0.00085 0.00147 0.00000 0.00147 -1.27913 - D147 0.82745 -0.00036 0.00060 0.00000 0.00060 0.82805 - Item Value Threshold Converged? - Maximum Force 0.015055 0.000015 NO - RMS Force 0.002903 0.000010 NO - Maximum Displacement 0.042863 0.000060 NO - RMS Displacement 0.008018 0.000040 NO - Predicted change in Energy=-3.306608D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 22:59:50 2022, MaxMem= 6039797760 cpu: 2.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.369361 42.097593 23.445362 - 2 8 0 37.090979 43.741352 23.188227 - 3 8 0 39.548283 43.676618 24.133317 - 4 6 0 37.739375 45.004131 23.360319 - 5 6 0 38.791601 44.853449 24.428195 - 6 6 0 35.980290 43.811967 22.287301 - 7 6 0 40.779261 43.598161 24.859088 - 8 1 0 38.188614 45.304685 22.400282 - 9 1 0 37.008885 45.758292 23.661901 - 10 1 0 39.446099 45.727539 24.422715 - 11 1 0 38.347195 44.752498 25.423018 - 12 1 0 36.335658 44.130253 21.309633 - 13 1 0 35.540656 42.819654 22.226354 - 14 1 0 35.245559 44.523923 22.665057 - 15 1 0 41.258886 42.662241 24.582322 - 16 1 0 41.417182 44.439853 24.586098 - 17 1 0 40.585718 43.615546 25.934012 - 18 8 0 39.697178 40.630902 24.159708 - 19 8 0 37.535750 41.595659 25.301276 - 20 6 0 39.219348 39.929604 25.312229 - 21 6 0 38.448484 40.907188 26.159385 - 22 6 0 40.663335 39.882115 23.415176 - 23 6 0 36.515549 42.303550 26.013512 - 24 1 0 38.584145 39.099831 24.986980 - 25 1 0 40.061697 39.530871 25.881423 - 26 1 0 37.896982 40.370111 26.934280 - 27 1 0 39.111435 41.636098 26.636457 - 28 1 0 41.553748 39.724963 24.025862 - 29 1 0 40.244131 38.916804 23.120493 - 30 1 0 40.916855 40.463512 22.532346 - 31 1 0 36.962715 43.056779 26.666704 - 32 1 0 35.877961 42.785193 25.276713 - 33 1 0 35.933566 41.599843 26.609588 - 34 8 0 37.138498 40.786020 22.389275 - 35 8 0 39.210728 42.146054 21.521274 - 36 6 0 37.727126 40.327497 21.165408 - 37 6 0 38.434598 41.493821 20.516328 - 38 6 0 36.181839 39.870154 22.933899 - 39 6 0 40.051629 43.166634 20.984481 - 40 1 0 38.421649 39.512799 21.392093 - 41 1 0 36.949808 39.952151 20.496885 - 42 1 0 39.082185 41.133689 19.713868 - 43 1 0 37.733538 42.223103 20.095128 - 44 1 0 35.345257 39.763972 22.241894 - 45 1 0 36.646579 38.896422 23.104098 - 46 1 0 35.834942 40.284610 23.877145 - 47 1 0 40.771435 42.725311 20.293861 - 48 1 0 39.435272 43.904102 20.465636 - 49 1 0 40.573034 43.630786 21.818194 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.098171 0.000000 - 3 O 2.087213 2.633576 0.000000 - 4 C 2.975245 1.429911 2.373176 0.000000 - 5 C 2.956178 2.380419 1.429843 1.506733 0.000000 - 6 C 3.160355 1.431882 4.019535 2.380547 3.683962 - 7 C 3.171426 4.051629 1.431156 3.669328 2.390022 - 8 H 3.377914 2.066318 2.739107 1.101734 2.163247 - 9 H 3.911330 2.073440 3.317249 1.092394 2.141033 - 10 H 3.910383 3.318959 2.073757 2.136565 1.091985 - 11 H 3.310610 2.755864 2.064815 2.165062 1.094240 - 12 H 3.581758 2.061764 4.301154 2.634273 4.034860 - 13 H 3.163688 2.044072 4.520173 3.300331 4.421885 - 14 H 4.031637 2.071642 4.624624 2.633080 3.973872 - 15 H 3.156083 4.525420 2.038806 4.400534 3.303429 - 16 H 4.009573 4.599780 2.068894 3.917551 2.662643 - 17 H 3.661940 4.446162 2.079064 4.080899 2.649291 - 18 O 2.103466 4.172642 3.049467 4.857689 4.326899 - 19 O 2.095534 3.044140 3.121667 3.927653 3.598975 - 20 C 2.984602 4.854973 3.941846 5.634812 5.020830 - 21 C 2.964666 4.324706 3.603366 5.012240 4.322929 - 22 C 3.189290 5.263738 4.019617 5.898102 5.407749 - 23 C 3.174025 3.221898 3.823339 3.978734 3.767708 - 24 H 3.377764 5.196996 4.754501 6.182267 5.784409 - 25 H 3.922558 5.814346 4.528431 6.457997 5.661700 - 26 H 3.921720 5.103706 4.637368 5.854245 5.213552 - 27 H 3.308586 4.517148 3.258876 4.894822 3.915362 - 28 H 4.013312 6.062121 4.432721 6.546908 5.838895 - 29 H 3.706443 5.763958 4.915877 6.586871 6.250094 - 30 H 3.161256 5.080525 3.841894 5.603494 5.232828 - 31 H 3.643589 3.547519 3.672521 3.915044 3.403494 - 32 H 3.167604 2.597581 3.946296 3.472912 3.672460 - 33 H 4.024075 4.198973 4.848823 5.040623 4.848999 - 34 O 2.085800 3.061791 4.147806 4.369947 4.840859 - 35 O 2.100562 3.133216 3.046200 3.703454 3.994477 - 36 C 2.957008 4.018816 4.831326 5.166110 5.680064 - 37 C 2.991326 3.741089 4.368925 4.570984 5.168874 - 38 C 3.163595 3.984644 5.221179 5.381958 5.820396 - 39 C 3.166829 3.735270 3.229335 3.790450 4.036357 - 40 H 3.301485 4.783036 5.110870 5.873171 6.154455 - 41 H 3.913000 4.649870 5.817849 5.860476 6.547528 - 42 H 3.919346 4.778700 5.120084 5.484530 6.012149 - 43 H 3.412343 3.505028 4.659718 4.289011 5.178193 - 44 H 4.004912 4.445519 6.045800 5.868726 6.523800 - 45 H 3.651292 4.865995 5.685899 6.209989 6.468425 - 46 H 3.145890 3.741831 5.035895 5.115452 5.469897 - 47 H 4.011975 4.791184 4.140351 4.877455 5.053853 - 48 H 3.643955 3.596484 3.676466 3.530626 4.125221 - 49 H 3.139192 3.743517 2.532194 3.506258 3.388290 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.448846 0.000000 - 8 H 2.667896 3.958459 0.000000 - 9 H 2.595325 4.507233 1.785834 0.000000 - 10 H 4.499026 2.549900 2.418741 2.553388 0.000000 - 11 H 4.039747 2.750537 3.076847 2.429862 1.777330 - 12 H 1.087855 5.712036 2.449949 2.938862 4.681607 - 13 H 1.087050 5.914418 3.635562 3.584980 5.341561 - 14 H 1.090601 6.024339 3.056349 2.372063 4.709839 - 15 H 5.869631 1.087468 4.601128 5.338091 3.564790 - 16 H 5.936202 1.090831 3.993666 4.693133 2.360084 - 17 H 5.877674 1.092347 4.592008 4.748429 2.836065 - 18 O 5.238353 3.234913 5.216856 5.810753 5.109591 - 19 O 4.051607 3.837435 4.753826 4.504736 4.636133 - 20 C 5.891896 4.012104 6.199463 6.448514 5.870154 - 21 C 5.433485 3.790070 5.791059 5.642967 5.219869 - 22 C 6.216651 3.988398 6.046364 6.924257 6.055227 - 23 C 4.055425 4.603037 4.986119 4.208170 4.779378 - 24 H 6.022670 5.006981 6.734067 6.969388 6.707299 - 25 H 6.921227 4.254752 6.997407 7.281944 6.395739 - 26 H 6.092167 4.799403 6.707623 6.366292 6.116351 - 27 H 5.783911 3.128958 5.679375 5.501016 4.663962 - 28 H 7.126685 4.036801 6.715648 7.562361 6.374213 - 29 H 6.545012 5.022368 6.748991 7.587219 6.979882 - 30 H 5.970082 3.906237 5.558569 6.677036 5.783303 - 31 H 4.551334 4.257533 4.975768 4.040933 4.282013 - 32 H 3.162487 4.985786 4.467752 3.567341 4.703011 - 33 H 4.855702 5.526145 6.043951 5.209402 5.844499 - 34 O 3.241636 5.221424 4.639094 5.134185 5.820524 - 35 O 3.714538 3.963574 3.434286 4.741166 4.615278 - 36 C 4.056059 5.801383 5.148814 6.020123 6.536465 - 37 C 3.812319 5.365190 4.258225 5.487531 5.848706 - 38 C 3.999575 6.224201 5.817733 5.990339 6.868837 - 39 C 4.323146 3.965885 3.169633 4.810775 4.329706 - 40 H 5.024389 5.853937 5.883595 6.793682 6.989789 - 41 H 4.363913 6.854701 5.814395 6.613024 7.416112 - 42 H 4.839162 5.952057 5.041081 6.424367 6.588561 - 43 H 3.225522 5.819152 3.875174 5.073909 5.825971 - 44 H 4.097755 7.146965 6.229708 6.380905 7.558902 - 45 H 5.027294 6.501185 6.628655 6.894031 7.499348 - 46 H 3.871818 6.032423 5.737773 5.602291 6.554660 - 47 H 5.301858 4.647927 4.214397 5.890623 5.274213 - 48 H 3.906898 4.604599 2.694188 4.420575 4.357008 - 49 H 4.620193 3.048054 2.970896 4.541882 3.528440 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.620974 0.000000 - 13 H 4.672388 1.786078 0.000000 - 14 H 4.156770 1.783387 1.784398 0.000000 - 15 H 3.681561 6.091283 6.186560 6.580416 0.000000 - 16 H 3.197343 6.054168 6.536588 6.464240 1.784650 - 17 H 2.562179 6.301810 6.311325 6.326809 1.785781 - 18 O 4.517295 5.627450 5.079878 6.099713 2.596897 - 19 O 3.261731 4.878278 3.864415 4.557340 3.939065 - 20 C 4.902370 6.479344 5.604266 6.626182 3.487089 - 21 C 3.916491 6.194535 5.251830 5.962367 3.669564 - 22 C 5.754699 6.419406 6.023643 7.173657 3.073436 - 23 C 3.114635 5.049325 3.944534 4.213678 4.967516 - 24 H 5.674408 6.624478 5.542649 6.779251 4.473114 - 25 H 5.514983 7.479234 6.679479 7.646618 3.595331 - 26 H 4.657458 6.943562 5.806643 6.520005 4.699784 - 27 H 3.430517 6.503906 5.796574 6.249523 3.143882 - 28 H 6.124552 7.349350 6.998044 8.042081 3.004029 - 29 H 6.554030 6.762797 6.176925 7.525485 4.146682 - 30 H 5.775339 5.993945 5.877801 6.976256 3.025524 - 31 H 2.517737 5.499432 4.668532 4.595031 4.791388 - 32 H 3.160507 4.213834 3.069146 3.200603 5.426938 - 33 H 4.144005 5.886780 4.566734 4.958116 5.796338 - 34 O 5.137848 3.604729 2.591391 4.198951 5.030632 - 35 O 4.771043 3.499694 3.797407 4.762884 3.719061 - 36 C 6.171901 4.051905 3.480963 5.100698 5.440557 - 37 C 5.890859 3.462030 3.613436 4.895766 5.086661 - 38 C 5.892517 4.561835 3.100207 4.754625 6.024073 - 39 C 5.012052 3.852625 4.691643 5.269239 3.828360 - 40 H 6.611229 5.067449 4.464460 6.067895 5.305324 - 41 H 7.018747 4.300497 3.633090 5.339151 6.527139 - 42 H 6.799293 4.366837 4.658056 5.909560 5.547643 - 43 H 5.929656 2.658253 3.115562 4.253040 5.723271 - 44 H 6.634498 4.573228 3.061962 4.779763 6.989175 - 45 H 6.524041 5.541639 4.169562 5.815873 6.135138 - 46 H 5.353798 4.651000 3.039434 4.448404 5.964024 - 47 H 6.024506 4.762538 5.577138 6.276375 4.316536 - 48 H 5.145807 3.220416 4.409556 4.772350 4.670642 - 49 H 4.382620 4.296912 5.113644 5.467802 3.008135 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.785409 0.000000 - 18 O 4.200991 3.584098 0.000000 - 19 O 4.864815 3.712493 2.627871 0.000000 - 20 C 5.069526 3.979919 1.431240 2.368621 0.000000 - 21 C 4.875256 3.457422 2.373664 1.429485 1.505848 - 22 C 4.765745 4.504339 1.431248 4.034278 2.384568 - 23 C 5.534194 4.277140 4.044391 1.431502 3.665781 - 24 H 6.058270 5.029398 2.065768 2.725265 1.094437 - 25 H 5.254837 4.118487 2.075391 3.313659 1.092026 - 26 H 5.870994 4.331592 3.317676 2.073442 2.138633 - 27 H 4.169111 2.566156 2.736385 2.065702 2.162718 - 28 H 4.750021 4.440130 2.070144 4.611995 2.673208 - 29 H 5.833363 5.487326 2.077801 4.389466 2.622909 - 30 H 4.503278 4.649334 2.040573 4.514488 3.300657 - 31 H 5.107258 3.738343 4.432516 2.080297 4.087325 - 32 H 5.822183 4.825402 4.524940 2.040553 4.395511 - 33 H 6.498477 5.114878 4.594075 2.068499 3.907582 - 34 O 6.040170 5.696903 3.115338 3.048454 3.688773 - 35 O 4.418495 4.849976 3.081177 4.170959 4.391363 - 36 C 6.498393 6.459288 3.597081 4.330157 4.425062 - 37 C 5.842768 6.203252 3.951323 4.869704 5.105220 - 38 C 7.142879 6.513278 3.799862 3.227215 3.858297 - 39 C 4.056780 4.998462 4.078926 5.237587 5.468132 - 40 H 6.591718 6.491899 3.246047 4.517171 4.022129 - 41 H 7.537809 7.496844 4.628717 5.111421 5.323426 - 42 H 6.334158 6.863703 4.516249 5.815841 5.728027 - 43 H 6.217075 6.645780 4.786626 5.247550 5.889475 - 44 H 8.014201 7.478555 4.834127 4.184872 4.946006 - 45 H 7.462212 6.767227 3.664545 3.592228 3.544355 - 46 H 6.995002 6.155949 3.888011 2.576771 3.693197 - 47 H 4.666898 5.712995 4.526074 6.067946 5.950543 - 48 H 4.603608 5.595528 4.942530 5.685112 6.271581 - 49 H 3.004741 4.115866 3.905011 5.049623 5.266830 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.672468 0.000000 - 23 C 2.389004 5.460662 0.000000 - 24 H 2.158582 2.721317 3.949262 0.000000 - 25 H 2.138685 2.562755 4.503373 1.780164 0.000000 - 26 H 1.092277 4.502771 2.548403 2.424414 2.549280 - 27 H 1.094719 3.982650 2.751758 3.071068 2.430032 - 28 H 3.948702 1.091087 5.998609 3.183250 2.388932 - 29 H 4.052264 1.092884 5.808781 2.504561 2.834272 - 30 H 4.409662 1.087052 5.905569 3.650532 3.580144 - 31 H 2.661883 5.860505 1.092690 4.594338 4.759452 - 32 H 3.303573 5.898558 1.086909 4.581404 5.334785 - 33 H 2.647123 5.960333 1.090511 3.988544 4.674648 - 34 O 3.993053 3.780739 3.978197 3.417776 4.723938 - 35 O 4.860852 3.289735 5.241088 4.656522 5.155021 - 36 C 5.078996 3.725741 5.373716 4.104394 5.322183 - 37 C 5.673484 3.996021 5.878558 5.073487 5.940107 - 38 C 4.076381 4.507281 3.939137 3.252632 4.884293 - 39 C 5.869821 4.131650 6.208053 5.891722 6.099092 - 40 H 4.967104 3.042107 5.725297 3.622176 4.779558 - 41 H 5.934816 4.723517 6.012557 4.853706 6.233345 - 42 H 6.480554 4.214992 6.902298 5.673653 6.447264 - 43 H 6.246438 5.008658 6.042949 5.865882 6.793353 - 44 H 5.126763 5.447247 4.695119 4.297322 5.961989 - 45 H 4.077355 4.147613 4.482230 2.709388 4.447370 - 46 H 3.525170 4.867114 3.017186 3.192735 4.738219 - 47 H 6.565519 4.223512 7.141768 6.320894 6.475262 - 48 H 6.509533 5.136565 6.470354 6.651916 6.989157 - 49 H 5.547760 4.075665 5.985435 5.875920 5.794877 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779415 0.000000 - 28 H 4.716678 4.053707 0.000000 - 29 H 4.708098 4.586890 1.785472 0.000000 - 30 H 5.339043 4.634461 1.783726 1.786275 0.000000 - 31 H 2.857033 2.576091 6.257206 6.362602 6.281176 - 32 H 3.557610 3.691161 6.568424 6.219096 6.189685 - 33 H 2.339373 3.178188 6.463533 6.160637 6.538219 - 34 O 4.626591 4.759586 4.826872 3.697784 3.794794 - 35 O 5.846413 5.141499 4.198141 3.748797 2.600786 - 36 C 5.771529 5.793196 4.815422 3.485359 3.472951 - 37 C 6.537726 6.159085 5.017448 4.086209 3.359682 - 38 C 4.381178 5.040836 5.483692 4.176831 4.788914 - 39 C 6.918320 5.930543 4.832335 4.760322 3.232859 - 40 H 5.632593 5.699786 4.097780 2.581476 2.903461 - 41 H 6.520114 6.723292 5.805305 4.336800 4.487990 - 42 H 7.356774 6.940858 5.165891 4.227268 3.429136 - 43 H 7.087616 6.710600 6.023735 5.136879 4.378321 - 44 H 5.375611 6.082855 6.459832 5.048623 5.622848 - 45 H 4.290171 5.104792 5.061269 3.597648 4.584531 - 46 H 3.688549 4.491740 5.748049 4.678073 5.259879 - 47 H 7.609508 6.646089 4.852003 4.772066 3.185545 - 48 H 7.529860 6.582382 5.884586 5.707509 4.278322 - 49 H 6.630807 5.415784 4.592500 4.901611 3.264943 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783963 0.000000 - 33 H 1.784677 1.784573 0.000000 - 34 O 4.845992 3.731346 4.463766 0.000000 - 35 O 5.688448 5.061537 6.076930 2.626263 0.000000 - 36 C 6.188503 5.134444 5.871526 1.433380 2.373788 - 37 C 6.514323 5.555655 6.587428 2.385118 1.427481 - 38 C 4.969727 3.752142 4.069908 1.432000 4.043439 - 39 C 6.468471 5.999021 7.145285 4.015856 1.427180 - 40 H 6.519955 5.680597 6.145613 2.064447 2.751975 - 41 H 6.906921 5.658776 6.411925 2.076556 3.312755 - 42 H 7.518801 6.628708 7.594870 3.325146 2.075602 - 43 H 6.668942 5.532444 6.787233 2.771713 2.054730 - 44 H 5.747842 4.315284 4.774231 2.069303 4.597333 - 45 H 5.486408 4.520351 4.483897 2.079312 4.431738 - 46 H 4.091263 2.865930 3.034107 2.040693 4.517857 - 47 H 7.431645 6.984159 8.034927 4.620588 2.068305 - 48 H 6.729394 6.087108 7.437721 4.324117 2.062892 - 49 H 6.072227 5.892375 6.971861 4.496094 2.036779 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.510673 0.000000 - 38 C 2.392621 3.681829 0.000000 - 39 C 3.673793 2.373239 5.444473 0.000000 - 40 H 1.094294 2.166005 2.742557 4.021628 0.000000 - 41 H 1.091802 2.140496 2.556470 4.493545 1.777848 - 42 H 2.143152 1.092248 4.514103 2.585952 2.424877 - 43 H 2.176893 1.095786 4.000345 2.656077 3.082428 - 44 H 2.673888 3.938778 1.090878 5.942148 3.201474 - 45 H 2.640847 4.079221 1.092293 5.858485 2.541999 - 46 H 3.306919 4.417634 1.087118 5.869754 3.669092 - 47 H 3.972017 2.650824 6.015489 1.090799 4.128902 - 48 H 4.024866 2.610244 5.740199 1.092225 4.601010 - 49 H 4.408746 3.291563 5.888102 1.087372 4.665601 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.560504 0.000000 - 43 H 2.435747 1.775114 0.000000 - 44 H 2.378035 4.715047 4.044726 0.000000 - 45 H 2.829147 4.736159 4.615429 1.785910 0.000000 - 46 H 3.574859 5.347747 4.654683 1.784629 1.784215 - 47 H 4.726147 2.392325 3.085534 6.481339 6.290648 - 48 H 4.668664 2.892233 2.420522 6.084733 6.309924 - 49 H 5.329726 3.589751 3.607390 6.516242 6.283693 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.570076 0.000000 - 48 H 6.140154 1.790080 0.000000 - 49 H 6.155135 1.784051 1.788468 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3649624 0.3642740 0.3183770 - Leave Link 202 at Wed May 18 22:59:50 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.5514964704 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2904 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.38D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 207 - GePol: Fraction of low-weight points (<1% of avg) = 7.13% - GePol: Cavity surface area = 368.742 Ang**2 - GePol: Cavity volume = 453.952 Ang**3 - Leave Link 301 at Wed May 18 22:59:50 2022, MaxMem= 6039797760 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51016 LenP2D= 108332. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.19D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 22:59:51 2022, MaxMem= 6039797760 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 22:59:52 2022, MaxMem= 6039797760 cpu: 6.1 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.000540 -0.000078 0.001193 - Rot= 1.000000 0.000016 0.000009 0.000009 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.007047 -0.001532 0.013537 - Rot= 1.000000 0.000048 -0.000039 0.000022 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.87D-01 - Max alpha theta= 0.275 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 22:59:53 2022, MaxMem= 6039797760 cpu: 42.9 elap: 1.6 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25299648. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.25D-14 for 625. - Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-14 for 700 454. - Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 454. - Iteration 1 A^-1*A deviation from orthogonality is 2.23D-07 for 2904 2878. - Iteration 2 A*A^-1 deviation from unit magnitude is 3.18D-13 for 700. - Iteration 2 A*A^-1 deviation from orthogonality is 2.94D-13 for 700 454. - Iteration 2 A^-1*A deviation from unit magnitude is 1.53D-14 for 625. - Iteration 2 A^-1*A deviation from orthogonality is 1.19D-14 for 700 454. - E= -1126.64530512692 - DIIS: error= 5.41D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64530512692 IErMin= 1 ErrMin= 5.41D-05 - ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 18.457 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=5.28D-04 OVMax= 4.28D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.05D-05 CP: 1.00D+00 - E= -1126.64530968461 Delta-E= -0.000004557684 Rises=F Damp=F - DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64530968461 IErMin= 2 ErrMin= 2.13D-05 - ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 2.60D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D+00 0.785D+00 - Coeff: 0.215D+00 0.785D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.60D-06 MaxDP=7.25D-05 DE=-4.56D-06 OVMax= 1.15D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.42D-06 CP: 1.00D+00 1.07D+00 - E= -1126.64531010074 Delta-E= -0.000000416139 Rises=F Damp=F - DIIS: error= 8.25D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64531010074 IErMin= 3 ErrMin= 8.25D-06 - ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-08 BMatP= 4.34D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-03 0.235D+00 0.765D+00 - Coeff: -0.199D-03 0.235D+00 0.765D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=7.99D-07 MaxDP=3.69D-05 DE=-4.16D-07 OVMax= 5.50D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.65D-07 CP: 1.00D+00 1.13D+00 1.19D+00 - E= -1126.64531017334 Delta-E= -0.000000072593 Rises=F Damp=F - DIIS: error= 4.41D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64531017334 IErMin= 4 ErrMin= 4.41D-06 - ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 8.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.312D-01-0.149D-01 0.331D+00 0.715D+00 - Coeff: -0.312D-01-0.149D-01 0.331D+00 0.715D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.57D-07 MaxDP=2.23D-05 DE=-7.26D-08 OVMax= 3.08D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.61D-07 CP: 1.00D+00 1.15D+00 1.34D+00 1.23D+00 - E= -1126.64531019208 Delta-E= -0.000000018745 Rises=F Damp=F - DIIS: error= 7.78D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64531019208 IErMin= 5 ErrMin= 7.78D-07 - ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-10 BMatP= 2.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.357D-02-0.206D-01-0.403D-01 0.909D-01 0.974D+00 - Coeff: -0.357D-02-0.206D-01-0.403D-01 0.909D-01 0.974D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.61D-07 MaxDP=1.15D-05 DE=-1.87D-08 OVMax= 1.45D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.11D-08 CP: 1.00D+00 1.15D+00 1.40D+00 1.42D+00 1.39D+00 - E= -1126.64531019360 Delta-E= -0.000000001516 Rises=F Damp=F - DIIS: error= 2.39D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64531019360 IErMin= 6 ErrMin= 2.39D-07 - ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 8.20D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D-02-0.427D-02-0.361D-01-0.307D-01 0.263D+00 0.806D+00 - Coeff: 0.124D-02-0.427D-02-0.361D-01-0.307D-01 0.263D+00 0.806D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=4.47D-08 MaxDP=3.81D-06 DE=-1.52D-09 OVMax= 3.68D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.40D-08 CP: 1.00D+00 1.15D+00 1.42D+00 1.48D+00 1.53D+00 - CP: 1.27D+00 - E= -1126.64531019370 Delta-E= -0.000000000099 Rises=F Damp=F - DIIS: error= 7.09D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64531019370 IErMin= 7 ErrMin= 7.09D-08 - ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 1.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.414D-03 0.521D-03-0.172D-02-0.101D-01-0.416D-01 0.128D+00 - Coeff-Com: 0.925D+00 - Coeff: 0.414D-03 0.521D-03-0.172D-02-0.101D-01-0.416D-01 0.128D+00 - Coeff: 0.925D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=1.49D-08 MaxDP=1.17D-06 DE=-9.89D-11 OVMax= 1.35D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.14D-09 CP: 1.00D+00 1.15D+00 1.42D+00 1.49D+00 1.58D+00 - CP: 1.42D+00 1.17D+00 - E= -1126.64531019376 Delta-E= -0.000000000063 Rises=F Damp=F - DIIS: error= 2.24D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64531019376 IErMin= 8 ErrMin= 2.24D-08 - ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 5.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.713D-04 0.423D-03 0.179D-02-0.157D-02-0.342D-01-0.965D-02 - Coeff-Com: 0.347D+00 0.696D+00 - Coeff: 0.713D-04 0.423D-03 0.179D-02-0.157D-02-0.342D-01-0.965D-02 - Coeff: 0.347D+00 0.696D+00 - Gap= 0.492 Goal= None Shift= 0.000 - RMSDP=3.21D-09 MaxDP=2.26D-07 DE=-6.32D-11 OVMax= 3.28D-07 - - Error on total polarization charges = 0.05641 - SCF Done: E(RwB97X) = -1126.64531019 A.U. after 8 cycles - NFock= 8 Conv=0.32D-08 -V/T= 2.0043 - KE= 1.121868532908D+03 PE=-6.682660139381D+03 EE= 2.393594799809D+03 - Leave Link 502 at Wed May 18 23:05:21 2022, MaxMem= 6039797760 cpu: 9132.8 elap: 327.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51016 LenP2D= 108332. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 203 - Leave Link 701 at Wed May 18 23:05:26 2022, MaxMem= 6039797760 cpu: 133.8 elap: 4.8 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 23:05:26 2022, MaxMem= 6039797760 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 23:08:40 2022, MaxMem= 6039797760 cpu: 5432.7 elap: 194.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45042357D+02 1.59135471D+02 8.85947612D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000205790 0.000024465 -0.001289572 - 2 8 0.000682892 0.000096372 0.002709845 - 3 8 -0.000006898 -0.000087646 0.000227594 - 4 6 0.001852206 0.001020324 -0.005251869 - 5 6 -0.000277662 0.000046377 0.000101635 - 6 6 0.000248590 0.000416147 0.001385380 - 7 6 -0.000036228 -0.000168777 -0.000099642 - 8 1 -0.002203764 -0.001872788 0.003107631 - 9 1 -0.000033056 0.000063111 0.000054680 - 10 1 -0.000094385 0.000161183 -0.000141966 - 11 1 -0.000054549 0.000113690 0.000193683 - 12 1 0.028715811 -0.045627180 0.057712099 - 13 1 0.000264850 0.000059144 -0.000017117 - 14 1 -0.000018006 0.000115219 0.000305750 - 15 1 0.000115550 0.000102163 0.000117142 - 16 1 0.000003138 0.000019363 -0.000033253 - 17 1 0.000010204 -0.000005113 0.000090107 - 18 8 -0.000048474 -0.000246483 0.000525924 - 19 8 -0.000469672 -0.000013431 -0.000025813 - 20 6 0.000148249 0.000216334 0.000052133 - 21 6 0.000069160 -0.000064271 0.000051457 - 22 6 -0.000126633 -0.000050210 -0.000138653 - 23 6 0.000057776 -0.000132239 0.000049684 - 24 1 -0.000035301 -0.000012977 -0.000136784 - 25 1 0.000087055 -0.000000386 -0.000036636 - 26 1 0.000061518 -0.000072546 0.000018195 - 27 1 0.000085986 0.000003472 -0.000050989 - 28 1 0.000029756 -0.000027943 -0.000018914 - 29 1 0.000093360 0.000059264 0.000020968 - 30 1 0.000012223 0.000007838 -0.000188169 - 31 1 0.000042884 -0.000109650 -0.000002955 - 32 1 -0.000034609 0.000042856 -0.000020327 - 33 1 0.000059218 -0.000075017 0.000006720 - 34 8 0.000860618 -0.000126089 -0.001546223 - 35 8 0.001219870 -0.003683507 0.002086553 - 36 6 -0.000761308 0.001395740 -0.000544299 - 37 6 -0.002911546 0.000629983 0.000129772 - 38 6 0.000408001 -0.000007435 -0.000446770 - 39 6 0.000201845 0.001709853 0.000076176 - 40 1 -0.000066497 0.000154964 -0.000094432 - 41 1 -0.000181628 -0.000020396 0.000266429 - 42 1 0.000362522 -0.000487528 0.000350551 - 43 1 0.163837042 0.162397176 -0.195353790 - 44 1 -0.000051156 -0.000005080 0.000011462 - 45 1 0.000020826 -0.000058505 0.000083203 - 46 1 0.000058580 0.000101985 0.000062934 - 47 1 0.000004940 0.000059611 -0.000280561 - 48 1 -0.191919747 -0.116241685 0.136066520 - 49 1 -0.000077763 0.000180249 -0.000145491 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.195353790 RMS 0.033662652 - Leave Link 716 at Wed May 18 23:08:40 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.397541949 RMS 0.044924094 - Search for a local minimum. - Step number 27 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .44924D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 24 23 25 26 - 22 27 - ITU= 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 - ITU= 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -3.14525 -0.01028 -0.00001 0.00000 0.00000 - Eigenvalues --- 0.00004 0.00042 0.00063 0.00142 0.00241 - Eigenvalues --- 0.00280 0.00346 0.00411 0.00435 0.00502 - Eigenvalues --- 0.00656 0.00761 0.00889 0.01063 0.01325 - Eigenvalues --- 0.01628 0.01762 0.02143 0.02538 0.02870 - Eigenvalues --- 0.03147 0.03362 0.03509 0.03926 0.03959 - Eigenvalues --- 0.04197 0.04340 0.04522 0.04693 0.04799 - Eigenvalues --- 0.05019 0.05147 0.05292 0.05445 0.05603 - Eigenvalues --- 0.05900 0.06065 0.06168 0.06227 0.06267 - Eigenvalues --- 0.06319 0.06340 0.06377 0.06395 0.06469 - Eigenvalues --- 0.06557 0.06577 0.06908 0.07148 0.07551 - Eigenvalues --- 0.07704 0.08076 0.08244 0.08335 0.08553 - Eigenvalues --- 0.08855 0.08864 0.09032 0.09959 0.10669 - Eigenvalues --- 0.11112 0.11659 0.11865 0.12027 0.12311 - Eigenvalues --- 0.12938 0.13299 0.13431 0.13495 0.13593 - Eigenvalues --- 0.13805 0.15209 0.16264 0.17494 0.17729 - Eigenvalues --- 0.18129 0.18323 0.18561 0.18705 0.19033 - Eigenvalues --- 0.19093 0.19264 0.19481 0.19764 0.19980 - Eigenvalues --- 0.21030 0.22499 0.23741 0.24581 0.24699 - Eigenvalues --- 0.27706 0.27988 0.28164 0.29062 0.30558 - Eigenvalues --- 0.31021 0.31970 0.32053 0.32646 0.33140 - Eigenvalues --- 0.33813 0.33964 0.34014 0.34041 0.34126 - Eigenvalues --- 0.34215 0.34284 0.34348 0.34397 0.34438 - Eigenvalues --- 0.34513 0.34545 0.34627 0.34711 0.34790 - Eigenvalues --- 0.35054 0.35081 0.35284 0.35432 0.35540 - Eigenvalues --- 0.35647 0.35717 0.35788 0.35983 0.36048 - Eigenvalues --- 0.36248 0.36760 0.37299 0.37654 0.37778 - Eigenvalues --- 0.38093 1.47013 4.63879 5.23642 7.30310 - Eigenvalues --- 69.65514 - Eigenvalue 1 is -3.15D+00 should be greater than 0.000000 Eigenvector: - R45 A77 A78 R16 D41 - 1 -0.32266 -0.29784 0.26551 0.25011 -0.20879 - A14 A15 A89 R50 R1 - 1 0.20809 -0.19460 -0.17963 0.17394 0.16779 - Eigenvalue 2 is -1.03D-02 should be greater than 0.000000 Eigenvector: - R12 D53 A14 R6 D54 - 1 -0.30686 0.21589 -0.20055 0.17871 0.16161 - D52 D8 A13 R16 A7 - 1 0.15754 -0.15666 0.14851 0.14500 0.14311 - Eigenvalue 3 is -5.89D-06 should be greater than 0.000000 Eigenvector: - D2 D4 D6 D8 D52 - 1 -0.27587 -0.25744 -0.22212 -0.19575 0.18324 - A31 A103 D53 R2 D25 - 1 -0.18158 0.18140 0.17917 -0.16980 -0.16867 - RFO step: Lambda=-3.15115708D+00 EMin=-3.14525071D+00 - I= 1 Eig= -3.15D+00 Dot1= -1.69D-02 - I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F - I= 2 Eig= -1.03D-02 Dot1= 2.32D-03 - I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F - Mixed 2 eigenvectors in step. Raw Step.Grad= 1.93D-02. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -8.86D-04. - Quartic linear search produced a step of -0.27331. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size not scaled. - Iteration 1 RMS(Cart)= 0.03559099 RMS(Int)= 0.00040001 - Iteration 2 RMS(Cart)= 0.00068881 RMS(Int)= 0.00004575 - Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004575 - ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96497 -0.06451 -0.00021 -0.01621 -0.01642 3.94855 - R2 3.94426 0.00509 -0.00012 0.00537 0.00527 3.94953 - R3 3.97497 0.00679 -0.00003 0.00205 0.00202 3.97699 - R4 3.95999 -0.00767 -0.00001 -0.00618 -0.00619 3.95379 - R5 3.94159 0.03494 -0.00016 0.00325 0.00307 3.94466 - R6 3.96949 -0.09343 -0.00038 0.02678 0.02636 3.99584 - R7 2.70214 0.00042 -0.00004 0.00355 0.00349 2.70563 - R8 2.70586 -0.06064 -0.00004 -0.00272 -0.00276 2.70311 - R9 2.70201 0.00397 0.00009 0.00829 0.00838 2.71039 - R10 2.70449 -0.00160 0.00004 -0.00099 -0.00095 2.70354 - R11 2.84731 -0.00659 0.00006 0.00192 0.00198 2.84930 - R12 2.08198 -0.00093 -0.00038 -0.00665 -0.00703 2.07495 - R13 2.06433 -0.00141 0.00000 -0.00007 -0.00007 2.06426 - R14 2.06355 0.00185 0.00001 -0.00023 -0.00022 2.06333 - R15 2.06781 -0.00372 0.00004 -0.00122 -0.00119 2.06663 - R16 2.05575 -0.05526 0.00047 -0.02220 -0.02173 2.03402 - R17 2.05423 0.00024 -0.00003 0.00080 0.00077 2.05500 - R18 2.06094 -0.00038 0.00001 -0.00098 -0.00097 2.05996 - R19 2.05502 0.00069 0.00000 -0.00079 -0.00078 2.05423 - R20 2.06137 0.00213 0.00001 -0.00009 -0.00008 2.06129 - R21 2.06424 -0.00315 -0.00001 0.00001 0.00000 2.06424 - R22 2.70465 0.00561 -0.00002 0.00175 0.00173 2.70638 - R23 2.70467 -0.00315 -0.00002 -0.00021 -0.00022 2.70444 - R24 2.70133 -0.00826 0.00004 -0.00306 -0.00302 2.69832 - R25 2.70515 0.00461 -0.00002 0.00146 0.00144 2.70659 - R26 2.84564 0.00210 -0.00000 0.00067 0.00066 2.84630 - R27 2.06819 -0.00205 -0.00000 -0.00016 -0.00017 2.06802 - R28 2.06363 0.00057 0.00001 -0.00014 -0.00014 2.06349 - R29 2.06410 -0.00106 -0.00001 0.00005 0.00004 2.06415 - R30 2.06872 0.00333 -0.00000 0.00044 0.00043 2.06915 - R31 2.06186 0.00020 -0.00000 0.00037 0.00037 2.06222 - R32 2.06525 0.00071 0.00001 -0.00059 -0.00058 2.06467 - R33 2.05423 -0.00169 -0.00001 0.00049 0.00048 2.05471 - R34 2.06488 0.00358 0.00002 -0.00032 -0.00030 2.06458 - R35 2.05396 0.00037 0.00001 -0.00009 -0.00007 2.05389 - R36 2.06077 -0.00278 -0.00001 -0.00012 -0.00013 2.06064 - R37 2.70870 0.10774 0.00001 -0.00545 -0.00541 2.70328 - R38 2.70609 0.00775 0.00003 0.00037 0.00040 2.70649 - R39 2.69755 -0.09028 0.00001 -0.00612 -0.00610 2.69145 - R40 2.69698 -0.25483 -0.00017 0.00205 0.00188 2.69886 - R41 2.85476 0.09956 0.00008 0.00319 0.00334 2.85810 - R42 2.06792 0.00093 -0.00002 0.00057 0.00055 2.06846 - R43 2.06321 0.00069 0.00000 -0.00012 -0.00012 2.06309 - R44 2.06405 -0.00030 -0.00001 0.00035 0.00034 2.06439 - R45 2.07074 0.07692 -0.00008 0.03925 0.03917 2.10990 - R46 2.06146 -0.00152 -0.00000 -0.00007 -0.00008 2.06138 - R47 2.06414 -0.00006 -0.00001 0.00035 0.00035 2.06448 - R48 2.05435 0.00384 0.00001 -0.00031 -0.00030 2.05405 - R49 2.06131 0.00238 0.00001 -0.00008 -0.00007 2.06124 - R50 2.06401 -0.03571 0.00014 -0.01702 -0.01687 2.04713 - R51 2.05483 -0.00368 -0.00003 0.00009 0.00006 2.05490 - A1 1.36112 0.00347 0.00005 0.00056 0.00057 1.36169 - A2 1.62464 -0.01067 0.00031 -0.01000 -0.00968 1.61496 - A3 1.64188 -0.02001 -0.00005 -0.01643 -0.01647 1.62542 - A4 1.68476 -0.01431 -0.00056 0.01237 0.01176 1.69652 - A5 1.62985 -0.00244 0.00002 0.00290 0.00293 1.63277 - A6 1.68503 -0.00359 0.00005 -0.00528 -0.00524 1.67979 - A7 1.62905 -0.02144 -0.00015 0.00842 0.00832 1.63737 - A8 1.35239 -0.00320 -0.00001 0.00046 0.00045 1.35284 - A9 1.67700 0.03120 -0.00007 0.01387 0.01380 1.69081 - A10 1.64518 0.02493 0.00024 -0.00309 -0.00283 1.64235 - A11 1.63390 0.07099 -0.00004 0.00377 0.00372 1.63762 - A12 1.35624 -0.04620 0.00010 -0.00380 -0.00368 1.35256 - A13 1.98321 0.01121 -0.00001 0.01090 0.01095 1.99417 - A14 2.19982 -0.05422 0.00001 -0.03855 -0.03858 2.16125 - A15 1.96482 0.03373 -0.00004 0.02594 0.02598 1.99080 - A16 1.97330 -0.00511 -0.00004 -0.00574 -0.00580 1.96750 - A17 2.22876 0.00820 -0.00008 0.00619 0.00612 2.23488 - A18 1.97765 -0.00053 0.00014 -0.00021 -0.00007 1.97758 - A19 1.88983 0.00049 0.00001 -0.01004 -0.01005 1.87978 - A20 1.89752 -0.00389 0.00002 0.00692 0.00693 1.90445 - A21 1.91737 0.00201 -0.00002 0.00317 0.00318 1.92056 - A22 1.93918 -0.00559 -0.00008 0.00304 0.00301 1.94219 - A23 1.91810 0.00770 0.00005 0.00436 0.00439 1.92249 - A24 1.90170 -0.00078 0.00003 -0.00732 -0.00730 1.89440 - A25 1.88149 -0.00864 -0.00011 0.00614 0.00606 1.88755 - A26 1.91835 0.00176 0.00002 0.00111 0.00113 1.91948 - A27 1.90338 0.00393 0.00005 -0.00417 -0.00414 1.89924 - A28 1.91236 0.00204 -0.00008 0.00026 0.00015 1.91251 - A29 1.94975 0.00113 0.00013 -0.00409 -0.00396 1.94579 - A30 1.89846 -0.00020 -0.00001 0.00080 0.00079 1.89925 - A31 1.90339 -0.06961 -0.00032 0.00776 0.00741 1.91081 - A32 1.87965 0.00456 -0.00003 -0.00529 -0.00532 1.87433 - A33 1.91435 0.01864 0.00004 0.00290 0.00291 1.91726 - A34 1.92710 0.00890 0.00007 -0.01152 -0.01144 1.91565 - A35 1.91810 0.03390 0.00017 0.00858 0.00868 1.92679 - A36 1.92077 0.00229 0.00006 -0.00256 -0.00250 1.91827 - A37 1.87284 -0.00093 -0.00002 0.00146 0.00144 1.87429 - A38 1.91112 -0.00369 -0.00001 -0.00079 -0.00080 1.91032 - A39 1.92385 0.00362 0.00004 -0.00197 -0.00194 1.92191 - A40 1.92033 -0.00115 -0.00000 0.00035 0.00034 1.92067 - A41 1.92015 0.00127 -0.00002 0.00167 0.00166 1.92180 - A42 1.91517 0.00082 0.00001 -0.00069 -0.00068 1.91449 - A43 1.98710 -0.00056 0.00003 -0.00221 -0.00219 1.98491 - A44 2.23224 0.00500 -0.00003 0.00231 0.00228 2.23452 - A45 1.96916 -0.00222 -0.00000 0.00069 0.00068 1.96984 - A46 1.97470 0.00648 -0.00001 0.00236 0.00236 1.97706 - A47 2.22145 -0.01395 -0.00003 -0.00385 -0.00389 2.21757 - A48 1.97637 0.00406 0.00004 0.00100 0.00104 1.97741 - A49 1.88160 -0.00700 -0.00003 0.00038 0.00035 1.88196 - A50 1.90282 0.00547 0.00000 0.00053 0.00054 1.90336 - A51 1.91889 0.00135 -0.00000 0.00099 0.00099 1.91988 - A52 1.94151 0.00581 0.00001 0.00010 0.00011 1.94162 - A53 1.91631 -0.00568 0.00002 -0.00183 -0.00181 1.91450 - A54 1.90261 0.00009 -0.00001 -0.00013 -0.00014 1.90247 - A55 1.87739 0.00034 -0.00001 -0.00063 -0.00063 1.87676 - A56 1.91803 -0.00086 -0.00000 0.00053 0.00053 1.91856 - A57 1.90455 -0.00084 0.00001 -0.00045 -0.00044 1.90411 - A58 1.91598 0.00458 -0.00002 0.00209 0.00207 1.91805 - A59 1.94703 -0.00213 0.00001 -0.00019 -0.00018 1.94685 - A60 1.90075 -0.00111 0.00001 -0.00134 -0.00133 1.89942 - A61 1.91249 -0.00093 0.00002 -0.00122 -0.00120 1.91129 - A62 1.92137 -0.00387 -0.00001 0.00057 0.00056 1.92193 - A63 1.87558 0.00242 -0.00002 -0.00004 -0.00006 1.87552 - A64 1.91423 0.00027 -0.00000 0.00064 0.00064 1.91487 - A65 1.91906 0.00112 0.00001 -0.00042 -0.00041 1.91865 - A66 1.92078 0.00102 -0.00000 0.00044 0.00044 1.92122 - A67 1.92480 -0.00365 -0.00002 0.00086 0.00084 1.92563 - A68 1.87540 0.00081 -0.00001 -0.00032 -0.00033 1.87507 - A69 1.91049 0.00621 0.00001 0.00059 0.00059 1.91108 - A70 1.91752 -0.00242 0.00000 -0.00023 -0.00023 1.91729 - A71 1.91397 -0.00124 0.00002 -0.00071 -0.00070 1.91328 - A72 1.92136 0.00036 0.00001 -0.00016 -0.00015 1.92121 - A73 1.97265 -0.02654 -0.00009 0.00558 0.00540 1.97805 - A74 2.21910 -0.01865 0.00002 -0.00141 -0.00133 2.21777 - A75 1.97630 0.04465 0.00008 -0.00234 -0.00223 1.97407 - A76 2.00043 0.18794 -0.00003 -0.00255 -0.00255 1.99787 - A77 2.21058 -0.08844 -0.00036 0.04328 0.04287 2.25345 - A78 1.96309 -0.12337 0.00039 -0.04179 -0.04122 1.92186 - A79 1.88831 0.03736 -0.00010 0.00492 0.00489 1.89320 - A80 1.89855 -0.04015 0.00005 0.00085 0.00086 1.89941 - A81 1.91815 0.01233 0.00001 -0.00308 -0.00309 1.91507 - A82 1.94611 -0.00035 0.00018 -0.00932 -0.00918 1.93694 - A83 1.91320 -0.01304 -0.00012 0.00547 0.00534 1.91855 - A84 1.89944 0.00398 -0.00001 0.00110 0.00111 1.90055 - A85 1.88064 -0.13875 -0.00001 0.00064 0.00055 1.88119 - A86 1.92358 0.05540 0.00002 -0.00070 -0.00066 1.92292 - A87 1.89058 -0.05066 0.00010 -0.01583 -0.01578 1.87481 - A88 1.91641 0.04849 0.00010 -0.00892 -0.00885 1.90756 - A89 1.95991 0.18514 -0.00024 0.02591 0.02577 1.98568 - A90 1.89268 -0.09913 0.00003 -0.00134 -0.00136 1.89132 - A91 1.91062 0.00589 -0.00001 0.00074 0.00073 1.91135 - A92 1.92322 0.00398 0.00002 -0.00110 -0.00108 1.92214 - A93 1.87479 -0.00373 -0.00001 0.00074 0.00073 1.87552 - A94 1.91597 -0.00095 0.00000 -0.00086 -0.00086 1.91512 - A95 1.92069 -0.00227 0.00000 -0.00003 -0.00003 1.92066 - A96 1.91817 -0.00292 -0.00001 0.00054 0.00054 1.91871 - A97 1.91519 0.07478 0.00012 -0.00309 -0.00298 1.91221 - A98 1.90605 -0.39754 -0.00026 0.00161 0.00134 1.90739 - A99 1.87485 0.05363 0.00002 0.00647 0.00647 1.88133 - A100 1.92282 0.15302 0.00019 -0.00932 -0.00914 1.91368 - A101 1.91954 0.01405 -0.00010 -0.00017 -0.00027 1.91927 - A102 1.92474 0.09574 0.00002 0.00490 0.00489 1.92963 - A103 2.99097 0.00103 0.00007 0.00346 0.00350 2.99446 - A104 3.00300 -0.01654 -0.00000 -0.01587 -0.01590 2.98711 - A105 3.30939 -0.02498 -0.00025 0.00237 0.00209 3.31148 - A106 2.95926 -0.01344 0.00030 -0.00854 -0.00824 2.95102 - A107 2.96896 -0.06797 0.00003 0.00123 0.00112 2.97008 - A108 3.28259 -0.02002 -0.00004 0.00283 0.00285 3.28544 - D1 0.18703 0.00145 -0.00004 0.00358 0.00353 0.19056 - D2 2.74882 -0.00296 -0.00012 0.01074 0.01060 2.75943 - D3 1.86326 0.00011 -0.00004 0.00029 0.00020 1.86346 - D4 -1.85813 -0.00430 -0.00013 0.00744 0.00728 -1.85086 - D5 -2.78193 0.06942 -0.00007 0.00236 0.00241 -2.77952 - D6 -0.22014 0.06501 -0.00015 0.00952 0.00949 -0.21065 - D7 -1.41933 0.02013 -0.00000 -0.00255 -0.00265 -1.42198 - D8 1.14246 0.01572 -0.00009 0.00461 0.00442 1.14689 - D9 0.29741 -0.00170 0.00011 -0.00463 -0.00449 0.29292 - D10 2.92870 0.00344 0.00020 -0.00469 -0.00447 2.92423 - D11 -2.66185 0.01174 -0.00019 0.00391 0.00375 -2.65810 - D12 -0.03056 0.01688 -0.00010 0.00386 0.00377 -0.02679 - D13 -1.30436 0.00814 -0.00020 0.00448 0.00430 -1.30006 - D14 1.32693 0.01327 -0.00011 0.00443 0.00432 1.33125 - D15 1.97244 -0.01176 -0.00042 0.00629 0.00585 1.97829 - D16 -1.67946 -0.00662 -0.00034 0.00624 0.00587 -1.67359 - D17 1.87099 0.00523 0.00006 -0.00668 -0.00663 1.86436 - D18 -1.76201 0.00977 0.00004 -0.00477 -0.00474 -1.76676 - D19 0.19617 0.00850 0.00001 -0.00065 -0.00064 0.19553 - D20 2.84635 0.01304 -0.00001 0.00125 0.00124 2.84759 - D21 -1.41594 -0.05743 0.00004 -0.00156 -0.00152 -1.41746 - D22 1.23424 -0.05290 0.00003 0.00035 0.00036 1.23461 - D23 -2.77846 -0.01491 -0.00007 0.00181 0.00177 -2.77669 - D24 -0.12829 -0.01037 -0.00009 0.00372 0.00366 -0.12463 - D25 -2.67189 -0.00398 -0.00009 -0.00279 -0.00289 -2.67478 - D26 -0.05674 -0.00942 -0.00007 -0.00330 -0.00338 -0.06012 - D27 -1.30616 -0.00173 -0.00001 -0.00346 -0.00346 -1.30962 - D28 1.30899 -0.00716 0.00001 -0.00397 -0.00396 1.30504 - D29 0.30003 -0.00380 0.00000 0.00073 0.00074 0.30077 - D30 2.91518 -0.00924 0.00002 0.00022 0.00024 2.91543 - D31 1.96575 0.01265 -0.00006 0.01415 0.01410 1.97985 - D32 -1.70228 0.00722 -0.00004 0.01364 0.01361 -1.68868 - D33 1.98373 -0.01546 -0.00040 0.00568 0.00531 1.98904 - D34 -1.69404 -0.00362 -0.00034 0.00925 0.00893 -1.68510 - D35 -1.31248 -0.01735 -0.00011 -0.00380 -0.00387 -1.31636 - D36 1.29294 -0.00551 -0.00006 -0.00023 -0.00025 1.29268 - D37 -2.67007 -0.02220 -0.00010 -0.00520 -0.00529 -2.67536 - D38 -0.06465 -0.01036 -0.00004 -0.00163 -0.00167 -0.06632 - D39 0.31160 -0.00275 0.00016 -0.01029 -0.01012 0.30148 - D40 2.91702 0.00909 0.00022 -0.00672 -0.00650 2.91051 - D41 -1.45210 0.04022 -0.00015 0.02855 0.02840 -1.42370 - D42 1.16419 -0.03834 -0.00003 0.01229 0.01229 1.17647 - D43 -2.81829 0.03948 -0.00016 0.02666 0.02646 -2.79183 - D44 -0.20200 -0.03908 -0.00004 0.01041 0.01034 -0.19166 - D45 1.83043 0.04204 -0.00018 0.02328 0.02306 1.85349 - D46 -1.83647 -0.03652 -0.00007 0.00703 0.00695 -1.82952 - D47 0.16694 0.01786 -0.00007 0.00862 0.00850 0.17544 - D48 2.78323 -0.06069 0.00004 -0.00763 -0.00762 2.77561 - D49 -0.60318 -0.00413 -0.00005 -0.00031 -0.00033 -0.60350 - D50 1.50555 -0.01288 -0.00013 0.00148 0.00139 1.50694 - D51 -2.69805 -0.01499 -0.00009 -0.00138 -0.00142 -2.69947 - D52 3.03880 0.02879 0.00001 0.01495 0.01485 3.05365 - D53 -1.13566 0.02004 -0.00007 0.01673 0.01657 -1.11909 - D54 0.94393 0.01793 -0.00004 0.01388 0.01376 0.95769 - D55 -1.50300 0.02892 0.00014 0.01176 0.01202 -1.49098 - D56 0.58860 0.00286 0.00003 -0.00074 -0.00063 0.58797 - D57 2.67882 0.01900 0.00010 -0.00531 -0.00514 2.67368 - D58 1.06391 0.01865 0.00006 0.01495 0.01495 1.07886 - D59 -3.12768 -0.00741 -0.00005 0.00245 0.00231 -3.12537 - D60 -1.03746 0.00873 0.00003 -0.00212 -0.00221 -1.03967 - D61 -0.69623 0.00613 -0.00012 0.00253 0.00241 -0.69382 - D62 -2.77968 0.00781 0.00003 -0.00208 -0.00206 -2.78174 - D63 1.42375 0.00461 0.00000 -0.00118 -0.00119 1.42256 - D64 2.87972 -0.00118 -0.00014 0.00031 0.00018 2.87990 - D65 0.79627 0.00050 0.00002 -0.00430 -0.00429 0.79198 - D66 -1.28349 -0.00270 -0.00002 -0.00340 -0.00342 -1.28691 - D67 0.48651 -0.00093 -0.00003 0.00211 0.00209 0.48860 - D68 2.57037 -0.00490 -0.00005 0.00293 0.00289 2.57327 - D69 -1.60431 -0.00396 -0.00002 0.00033 0.00032 -1.60399 - D70 3.11675 0.00313 0.00002 0.00074 0.00075 3.11750 - D71 -1.08257 -0.00085 -0.00000 0.00156 0.00155 -1.08102 - D72 1.02594 0.00010 0.00003 -0.00104 -0.00102 1.02492 - D73 0.83382 -0.00503 0.00010 -0.00372 -0.00366 0.83016 - D74 2.92107 -0.00685 0.00001 0.00140 0.00140 2.92247 - D75 -1.25706 -0.00500 0.00003 -0.00008 -0.00007 -1.25713 - D76 -1.24884 0.00276 0.00012 -0.00770 -0.00762 -1.25646 - D77 0.83841 0.00094 0.00003 -0.00259 -0.00256 0.83585 - D78 2.94346 0.00280 0.00004 -0.00407 -0.00403 2.93944 - D79 2.92823 0.00226 0.00011 -0.00340 -0.00333 2.92490 - D80 -1.26770 0.00045 0.00001 0.00171 0.00172 -1.26598 - D81 0.83735 0.00230 0.00003 0.00024 0.00026 0.83761 - D82 -0.62054 -0.00770 -0.00002 0.00113 0.00111 -0.61943 - D83 1.48922 -0.00167 -0.00002 0.00178 0.00176 1.49098 - D84 -2.70915 0.00260 -0.00003 0.00254 0.00251 -2.70664 - D85 2.93693 -0.01357 0.00000 -0.00111 -0.00111 2.93583 - D86 -1.23649 -0.00754 0.00001 -0.00046 -0.00045 -1.23695 - D87 0.84832 -0.00327 -0.00000 0.00030 0.00030 0.84862 - D88 2.50948 -0.00168 0.00002 -0.00223 -0.00221 2.50727 - D89 -1.66704 -0.00439 0.00003 -0.00186 -0.00184 -1.66888 - D90 0.42477 -0.00392 0.00001 -0.00102 -0.00102 0.42376 - D91 -1.11941 0.00317 0.00001 -0.00102 -0.00100 -1.12041 - D92 0.98725 0.00047 0.00002 -0.00064 -0.00063 0.98663 - D93 3.07907 0.00094 -0.00000 0.00019 0.00019 3.07926 - D94 -0.70967 -0.00145 -0.00001 -0.00042 -0.00044 -0.71011 - D95 -2.79487 -0.00669 0.00001 -0.00287 -0.00286 -2.79773 - D96 1.40524 -0.00430 -0.00000 -0.00128 -0.00128 1.40396 - D97 2.88206 0.00904 -0.00001 0.00163 0.00162 2.88369 - D98 0.79687 0.00380 0.00002 -0.00082 -0.00080 0.79607 - D99 -1.28621 0.00619 0.00000 0.00077 0.00077 -1.28543 - D100 -1.55947 0.00486 0.00002 -0.00078 -0.00076 -1.56023 - D101 0.53026 0.00032 0.00001 -0.00077 -0.00076 0.52950 - D102 2.61650 0.00472 0.00001 -0.00082 -0.00081 2.61569 - D103 1.05527 0.00001 0.00003 -0.00096 -0.00093 1.05434 - D104 -3.13819 -0.00452 0.00001 -0.00094 -0.00093 -3.13912 - D105 -1.05195 -0.00012 0.00002 -0.00099 -0.00098 -1.05293 - D106 0.85079 0.00334 0.00001 -0.00064 -0.00063 0.85016 - D107 2.93729 0.00511 -0.00001 0.00082 0.00081 2.93811 - D108 -1.23729 0.00541 -0.00000 0.00042 0.00041 -1.23687 - D109 -1.23458 -0.00237 0.00001 -0.00159 -0.00157 -1.23615 - D110 0.85192 -0.00060 -0.00000 -0.00013 -0.00013 0.85179 - D111 2.96053 -0.00031 0.00000 -0.00053 -0.00053 2.96000 - D112 2.94104 -0.00248 0.00000 -0.00027 -0.00027 2.94078 - D113 -1.25564 -0.00071 -0.00001 0.00119 0.00118 -1.25447 - D114 0.85296 -0.00041 -0.00001 0.00078 0.00078 0.85374 - D115 -0.70412 -0.00632 -0.00017 0.00983 0.00971 -0.69440 - D116 1.41270 -0.00815 0.00001 0.00200 0.00203 1.41473 - D117 -2.79257 -0.02025 0.00003 0.00203 0.00207 -2.79050 - D118 2.89658 0.00029 -0.00021 0.00690 0.00673 2.90330 - D119 -1.26979 -0.00155 -0.00003 -0.00094 -0.00096 -1.27075 - D120 0.80812 -0.01364 -0.00000 -0.00090 -0.00091 0.80721 - D121 2.57398 0.00120 -0.00000 -0.00279 -0.00278 2.57120 - D122 -1.60042 0.00630 0.00001 -0.00408 -0.00405 -1.60447 - D123 0.48883 0.00279 0.00001 -0.00360 -0.00358 0.48525 - D124 -1.10471 -0.00507 0.00001 0.00279 0.00278 -1.10194 - D125 1.00407 0.00004 0.00002 0.00150 0.00150 1.00557 - D126 3.09332 -0.00347 0.00002 0.00198 0.00198 3.09529 - D127 -0.57635 0.01716 -0.00002 -0.00343 -0.00336 -0.57970 - D128 -2.66720 0.01051 -0.00015 0.00741 0.00741 -2.65979 - D129 1.54790 0.12900 -0.00026 0.01892 0.01873 1.56663 - D130 3.01569 0.08985 0.00009 -0.01381 -0.01392 3.00178 - D131 0.92484 0.08320 -0.00004 -0.00296 -0.00315 0.92169 - D132 -1.14324 0.20169 -0.00015 0.00854 0.00817 -1.13507 - D133 2.56577 0.05787 0.00002 0.00286 0.00305 2.56882 - D134 -1.60809 0.04364 0.00018 -0.00951 -0.00918 -1.61727 - D135 0.47940 -0.03285 0.00006 0.00100 0.00124 0.48064 - D136 -1.09180 0.05879 0.00004 -0.00390 -0.00404 -1.09583 - D137 1.01753 0.04455 0.00019 -0.01628 -0.01626 1.00127 - D138 3.10502 -0.03193 0.00008 -0.00577 -0.00584 3.09917 - D139 0.81710 -0.05632 0.00013 -0.00300 -0.00292 0.81418 - D140 2.91248 -0.04466 0.00021 -0.00862 -0.00846 2.90402 - D141 -1.26352 -0.01414 0.00016 0.00068 0.00078 -1.26274 - D142 -1.27002 -0.03055 0.00003 -0.00159 -0.00156 -1.27158 - D143 0.82536 -0.01889 0.00011 -0.00721 -0.00711 0.81826 - D144 2.93255 0.01163 0.00006 0.00209 0.00214 2.93468 - D145 2.90866 -0.02660 0.00001 -0.00059 -0.00056 2.90811 - D146 -1.27913 -0.01494 0.00009 -0.00621 -0.00611 -1.28524 - D147 0.82805 0.01558 0.00004 0.00309 0.00314 0.83119 - Item Value Threshold Converged? - Maximum Force 0.397542 0.000015 NO - RMS Force 0.044924 0.000010 NO - Maximum Displacement 0.171674 0.000060 NO - RMS Displacement 0.035735 0.000040 NO - Predicted change in Energy=-4.390937D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 23:08:41 2022, MaxMem= 6039797760 cpu: 4.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.378392 42.101218 23.451435 - 2 8 0 37.094332 43.731758 23.209646 - 3 8 0 39.550063 43.683774 24.152009 - 4 6 0 37.722800 45.006332 23.384073 - 5 6 0 38.778037 44.855138 24.450387 - 6 6 0 35.987501 43.746289 22.303654 - 7 6 0 40.779638 43.615576 24.880197 - 8 1 0 38.163310 45.323680 22.429674 - 9 1 0 36.983034 45.749790 23.689463 - 10 1 0 39.423104 45.736072 24.454292 - 11 1 0 38.331731 44.740299 25.442158 - 12 1 0 36.328050 44.039407 21.325569 - 13 1 0 35.585319 42.736650 22.265612 - 14 1 0 35.224162 44.436636 22.662849 - 15 1 0 41.271099 42.686841 24.601624 - 16 1 0 41.408028 44.466034 24.612501 - 17 1 0 40.581351 43.628089 25.954326 - 18 8 0 39.704328 40.631227 24.165632 - 19 8 0 37.543003 41.599530 25.302914 - 20 6 0 39.221950 39.930992 25.318041 - 21 6 0 38.450534 40.910325 26.163293 - 22 6 0 40.672001 39.881593 23.424154 - 23 6 0 36.521992 42.312246 26.010699 - 24 1 0 38.586493 39.101770 24.992186 - 25 1 0 40.061416 39.531785 25.891012 - 26 1 0 37.896039 40.376396 26.938260 - 27 1 0 39.113833 41.638516 26.641504 - 28 1 0 41.560607 39.725625 24.038115 - 29 1 0 40.253867 38.916302 23.129031 - 30 1 0 40.928522 40.462752 22.541722 - 31 1 0 36.968355 43.064942 26.664787 - 32 1 0 35.889107 42.794945 25.270601 - 33 1 0 35.934963 41.611861 26.605612 - 34 8 0 37.130612 40.813982 22.382132 - 35 8 0 39.227966 42.143421 21.515564 - 36 6 0 37.703996 40.360888 21.152371 - 37 6 0 38.436515 41.517830 20.510209 - 38 6 0 36.163394 39.904862 22.919921 - 39 6 0 40.082232 43.125466 20.927765 - 40 1 0 38.388288 39.533538 21.365329 - 41 1 0 36.915021 40.004789 20.487082 - 42 1 0 39.075340 41.140258 19.708498 - 43 1 0 37.760546 42.297443 20.083748 - 44 1 0 35.323156 39.816624 22.229891 - 45 1 0 36.616497 38.923217 23.076689 - 46 1 0 35.824904 40.312607 23.868944 - 47 1 0 40.773937 42.641469 20.237076 - 48 1 0 39.479832 43.849356 20.392387 - 49 1 0 40.635402 43.607762 21.730162 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.089481 0.000000 - 3 O 2.090000 2.630773 0.000000 - 4 C 2.978930 1.431760 2.382808 0.000000 - 5 C 2.956636 2.374086 1.434276 1.507782 0.000000 - 6 C 3.120900 1.430422 4.013997 2.401308 3.691219 - 7 C 3.178147 4.047928 1.430651 3.676526 2.393253 - 8 H 3.387405 2.070094 2.752964 1.098014 2.163492 - 9 H 3.913535 2.077274 3.327463 1.092359 2.145097 - 10 H 3.912711 3.315057 2.078322 2.137504 1.091867 - 11 H 3.306041 2.744526 2.065204 2.162703 1.093612 - 12 H 3.532674 2.057081 4.300768 2.667904 4.053682 - 13 H 3.100194 2.039254 4.491629 3.312285 4.410745 - 14 H 4.003150 2.072046 4.636575 2.662314 4.000058 - 15 H 3.167592 4.524913 2.039116 4.410543 3.307528 - 16 H 4.014863 4.595121 2.067853 3.921971 2.663557 - 17 H 3.667264 4.438842 2.077259 4.083756 2.649420 - 18 O 2.104533 4.164046 3.056473 4.866089 4.333650 - 19 O 2.092258 3.021502 3.113992 3.914151 3.584843 - 20 C 2.984241 4.839206 3.943433 5.634426 5.019671 - 21 C 2.962702 4.303927 3.598089 5.003092 4.313102 - 22 C 3.191884 5.260181 4.030520 5.912896 5.420000 - 23 C 3.168689 3.191940 3.808548 3.949583 3.740403 - 24 H 3.378448 5.180809 4.757008 6.180278 5.781996 - 25 H 3.922511 5.799404 4.530411 6.459453 5.662204 - 26 H 3.919901 5.079739 4.630091 5.839397 5.198707 - 27 H 3.306283 4.498633 3.251302 4.887536 3.906458 - 28 H 4.014241 6.056656 4.440969 6.560670 5.850177 - 29 H 3.710127 5.760015 4.926521 6.599985 6.260497 - 30 H 3.164698 5.082670 3.855924 5.624084 5.249823 - 31 H 3.639038 3.521152 3.655438 3.886035 3.373917 - 32 H 3.160247 2.564706 3.929868 3.436808 3.641849 - 33 H 4.019783 4.167815 4.835488 5.009702 4.821505 - 34 O 2.087425 3.033070 4.149929 4.350905 4.829351 - 35 O 2.114510 3.153589 3.070387 3.735386 4.021074 - 36 C 2.961293 3.995852 4.842248 5.153736 5.677038 - 37 C 2.999088 3.740307 4.381097 4.575820 5.174869 - 38 C 3.164286 3.949142 5.221853 5.354641 5.803785 - 39 C 3.212641 3.808165 3.315216 3.890761 4.135403 - 40 H 3.308310 4.764544 5.132228 5.871088 6.163514 - 41 H 3.914570 4.618961 5.823234 5.836137 6.534868 - 42 H 3.926673 4.785217 5.141948 5.503248 6.031106 - 43 H 3.429512 3.503190 4.655645 4.269853 5.161843 - 44 H 4.005747 4.407409 6.042857 5.832966 6.500263 - 45 H 3.652999 4.834053 5.694298 6.190531 6.461191 - 46 H 3.145432 3.706307 5.032067 5.086075 5.449188 - 47 H 4.045072 4.854318 4.232135 4.980522 5.161002 - 48 H 3.691467 3.693426 3.763922 3.657313 4.239278 - 49 H 3.213494 3.839717 2.655010 3.629692 3.522127 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.442447 0.000000 - 8 H 2.690389 3.970875 0.000000 - 9 H 2.631648 4.515187 1.778114 0.000000 - 10 H 4.515291 2.553054 2.419964 2.557165 0.000000 - 11 H 4.041495 2.751918 3.073070 2.431048 1.777228 - 12 H 1.076357 5.712412 2.497316 2.990387 4.716667 - 13 H 1.087459 5.881284 3.655910 3.613858 5.339985 - 14 H 1.090085 6.037722 3.078931 2.423210 4.746464 - 15 H 5.858285 1.087053 4.618293 5.348008 3.568557 - 16 H 5.935564 1.090787 4.003558 4.698999 2.361768 - 17 H 5.868972 1.092349 4.598382 4.751747 2.834648 - 18 O 5.194745 3.251650 5.235207 5.816516 5.120728 - 19 O 4.002964 3.836527 4.744426 4.487923 4.622329 - 20 C 5.839922 4.024209 6.208419 6.443867 5.872434 - 21 C 5.385724 3.793341 5.787927 5.629725 5.210989 - 22 C 6.175430 4.009273 6.074440 6.936469 6.074196 - 23 C 4.010529 4.593936 4.958467 4.173417 4.749889 - 24 H 5.962761 5.019648 6.742233 6.961633 6.708444 - 25 H 6.872260 4.267896 7.009259 7.279206 6.400374 - 26 H 6.039724 4.800317 6.698835 6.345204 6.101487 - 27 H 5.747486 3.128238 5.676569 5.491578 4.655053 - 28 H 7.087567 4.055950 6.742917 7.574054 6.392777 - 29 H 6.497068 5.042439 6.775988 7.596643 6.996839 - 30 H 5.937338 3.928222 5.593529 6.696040 5.807935 - 31 H 4.521702 4.244270 4.946311 4.007640 4.248178 - 32 H 3.117292 4.974248 4.431407 3.525306 4.669660 - 33 H 4.802643 5.519312 6.015114 5.169607 5.814158 - 34 O 3.148219 5.234944 4.626672 5.108140 5.811742 - 35 O 3.700120 3.986939 3.476080 4.771945 4.645573 - 36 C 3.966453 5.826599 5.145073 5.999741 6.538396 - 37 C 3.765653 5.384010 4.271239 5.489057 5.858559 - 38 C 3.894520 6.238733 5.796861 5.952075 6.854416 - 39 C 4.364094 4.043304 3.281788 4.911118 4.436903 - 40 H 4.938775 5.893715 5.891450 6.783666 7.005995 - 41 H 4.261343 6.875500 5.798490 6.577606 7.407890 - 42 H 4.802185 5.981497 5.073225 6.440001 6.615513 - 43 H 3.189174 5.818789 3.850155 5.052169 5.804302 - 44 H 3.986108 7.157468 6.199520 6.331509 7.536405 - 45 H 4.924961 6.527067 6.616433 6.863814 7.495988 - 46 H 3.777133 6.040001 5.714060 5.562053 6.534803 - 47 H 5.329291 4.744206 4.337870 5.995964 5.402428 - 48 H 3.982455 4.678097 2.838556 4.551523 4.479062 - 49 H 4.685197 3.153345 3.089487 4.665505 3.663367 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.631663 0.000000 - 13 H 4.652723 1.769889 0.000000 - 14 H 4.180163 1.778954 1.782746 0.000000 - 15 H 3.682807 6.082409 6.147155 6.586811 0.000000 - 16 H 3.197992 6.065650 6.511727 6.483996 1.784488 - 17 H 2.561273 6.299615 6.273883 6.339326 1.786477 - 18 O 4.516416 5.575025 5.000911 6.067238 2.621146 - 19 O 3.241283 4.821658 3.788241 4.516209 3.946233 - 20 C 4.892580 6.418222 5.514900 6.582795 3.508129 - 21 C 3.899083 6.140005 5.170766 5.924310 3.681087 - 22 C 5.758145 6.368782 5.947091 7.141915 3.100769 - 23 C 3.081207 4.997114 3.883703 4.171990 4.967880 - 24 H 5.662190 6.551710 5.445512 6.722490 4.495818 - 25 H 5.506533 7.422934 6.591671 7.607735 3.616660 - 26 H 4.633767 6.883207 5.722225 6.473300 4.710525 - 27 H 3.416310 6.464057 5.727542 6.228059 3.148633 - 28 H 6.127311 7.303854 6.921857 8.014707 3.028227 - 29 H 6.554701 6.701546 6.093922 7.482603 4.173758 - 30 H 5.783880 5.952800 5.813489 6.953139 3.050759 - 31 H 2.482023 5.465055 4.623127 4.575944 4.786774 - 32 H 3.127339 4.159884 3.020868 3.152408 5.424486 - 33 H 4.109167 5.824634 4.496999 4.902038 5.800509 - 34 O 5.120783 3.487664 2.469445 4.103289 5.057408 - 35 O 4.792198 3.469924 3.766081 4.754529 3.740785 - 36 C 6.162432 3.931250 3.372290 5.004282 5.480112 - 37 C 5.892318 3.386560 3.563184 4.844843 5.112840 - 38 C 5.868971 4.434358 2.963328 4.635215 6.054435 - 39 C 5.104085 3.884252 4.707784 5.322643 3.886263 - 40 H 6.613176 4.954696 4.350525 5.977927 5.359806 - 41 H 6.998922 4.162419 3.520560 5.218642 6.564927 - 42 H 6.810882 4.309012 4.611675 5.867356 5.581753 - 43 H 5.916617 2.574607 3.112081 4.202517 5.734703 - 44 H 6.603996 4.433904 2.931988 4.641310 7.017213 - 45 H 6.509679 5.415259 4.032796 5.701548 6.177023 - 46 H 5.325753 4.539928 2.916171 4.338567 5.986221 - 47 H 6.120649 4.785912 5.571873 6.317199 4.393007 - 48 H 5.254723 3.292518 4.462546 4.859077 4.719932 - 49 H 4.513143 4.347792 5.152560 5.553239 3.081801 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.784948 0.000000 - 18 O 4.219956 3.598580 0.000000 - 19 O 4.861269 3.710923 2.627232 0.000000 - 20 C 5.083634 3.990157 1.432154 2.367090 0.000000 - 21 C 4.877991 3.459810 2.374983 1.427889 1.506197 - 22 C 4.792808 4.521749 1.431129 4.033816 2.385770 - 23 C 5.519702 4.267671 4.044423 1.432267 3.666050 - 24 H 6.072936 5.039121 2.066879 2.724743 1.094348 - 25 H 5.272075 4.129655 2.076830 3.311168 1.091954 - 26 H 5.870976 4.330419 3.319987 2.072449 2.140452 - 27 H 4.168339 2.565974 2.737382 2.064183 2.163073 - 28 H 4.777519 4.456459 2.069335 4.610030 2.673892 - 29 H 5.859377 5.503678 2.077860 4.390246 2.624159 - 30 H 4.532584 4.667521 2.040617 4.514220 3.301985 - 31 H 5.087792 3.725001 4.433316 2.081430 4.088283 - 32 H 5.803802 4.814433 4.523112 2.040939 4.394579 - 33 H 6.486389 5.106689 4.596005 2.069533 3.909917 - 34 O 6.050481 5.708535 3.136604 3.052560 3.711190 - 35 O 4.442772 4.872217 3.088124 4.180782 4.399286 - 36 C 6.522621 6.481709 3.626865 4.334416 4.454414 - 37 C 5.860938 6.220284 3.969324 4.875968 5.123497 - 38 C 7.153692 6.525977 3.823299 3.233246 3.886699 - 39 C 4.139099 5.076226 4.104610 5.283758 5.497207 - 40 H 6.632682 6.529454 3.283075 4.526301 4.059175 - 41 H 7.557043 7.514055 4.658796 5.111731 5.354020 - 42 H 6.368004 6.889684 4.529987 5.818632 5.740279 - 43 H 6.206167 6.647650 4.818334 5.270114 5.927362 - 44 H 8.019944 7.486474 4.858532 4.189265 4.974972 - 45 H 7.486008 6.792399 3.692938 3.602380 3.581571 - 46 H 6.998221 6.161576 3.903777 2.581531 3.712874 - 47 H 4.782829 5.804951 4.540781 6.098138 5.964190 - 48 H 4.680555 5.674282 4.964285 5.738145 6.299377 - 49 H 3.105070 4.224558 3.957040 5.134246 5.328167 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.673702 0.000000 - 23 C 2.389129 5.460848 0.000000 - 24 H 2.158900 2.723269 3.950530 0.000000 - 25 H 2.137628 2.565262 4.502534 1.779944 0.000000 - 26 H 1.092300 4.505523 2.548703 2.426644 2.549305 - 27 H 1.094949 3.983216 2.751266 3.071387 2.428882 - 28 H 3.948728 1.091281 5.997444 3.185091 2.391312 - 29 H 4.053996 1.092575 5.810623 2.507166 2.836264 - 30 H 4.410955 1.087306 5.905246 3.652690 3.582781 - 31 H 2.662841 5.861092 1.092530 4.595943 4.759092 - 32 H 3.302968 5.896869 1.086870 4.581806 5.333037 - 33 H 2.648754 5.962805 1.090442 3.991781 4.676001 - 34 O 4.006077 3.807439 3.972621 3.444364 4.748250 - 35 O 4.870966 3.292995 5.249480 4.663693 5.163316 - 36 C 5.095933 3.768259 5.367335 4.136225 5.357197 - 37 C 5.685650 4.020665 5.878086 5.093914 5.961353 - 38 C 4.094072 4.536775 3.934082 3.287955 4.915399 - 39 C 5.914393 4.135517 6.258822 5.911589 6.127708 - 40 H 4.991981 3.094390 5.725709 3.657841 4.825057 - 41 H 5.949551 4.770374 5.999098 4.889296 6.271044 - 42 H 6.489039 4.235524 6.900064 5.684344 6.463979 - 43 H 6.273838 5.046901 6.054997 5.915004 6.831338 - 44 H 5.142793 5.480933 4.686133 4.334819 5.994668 - 45 H 4.103585 4.181666 4.483622 2.753523 4.489792 - 46 H 3.537687 4.886508 3.011910 3.217790 4.758831 - 47 H 6.596598 4.217200 7.177893 6.318659 6.491904 - 48 H 6.557493 5.133811 6.532760 6.670516 7.015308 - 49 H 5.630494 4.093321 6.076306 5.928135 5.852839 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.778772 0.000000 - 28 H 4.718411 4.052591 0.000000 - 29 H 4.711842 4.587766 1.785779 0.000000 - 30 H 5.341625 4.635055 1.783839 1.786505 0.000000 - 31 H 2.857212 2.576491 6.256135 6.364540 6.281240 - 32 H 3.557842 3.689927 6.565490 6.219431 6.187213 - 33 H 2.341548 3.179185 6.465122 6.164867 6.539976 - 34 O 4.640653 4.770249 4.853005 3.730116 3.817453 - 35 O 5.856794 5.152012 4.201217 3.751006 2.601834 - 36 C 5.789096 5.809523 4.858449 3.534948 3.512583 - 37 C 6.550941 6.169774 5.041634 4.114480 3.383834 - 38 C 4.401301 5.055772 5.514743 4.213424 4.812558 - 39 C 6.961528 5.982946 4.839297 4.753115 3.226626 - 40 H 5.657763 5.726725 4.152625 2.640457 2.949598 - 41 H 6.535915 6.736523 5.853993 4.394609 4.532048 - 42 H 7.365032 6.950995 5.188770 4.246758 3.452602 - 43 H 7.119910 6.728279 6.057370 5.188691 4.409512 - 44 H 5.394609 6.095150 6.494902 5.092243 5.651093 - 45 H 4.319801 5.130053 5.100237 3.637753 4.609763 - 46 H 3.703291 4.501353 5.768141 4.702430 5.275507 - 47 H 7.636669 6.691679 4.854781 4.744549 3.175232 - 48 H 7.577487 6.638768 5.884396 5.694153 4.264672 - 49 H 6.713428 5.505850 4.610167 4.910417 3.261232 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783656 0.000000 - 33 H 1.784054 1.784389 0.000000 - 34 O 4.840897 3.716020 4.461388 0.000000 - 35 O 5.698205 5.066830 6.085640 2.630064 0.000000 - 36 C 6.183834 5.116471 5.867900 1.430515 2.373145 - 37 C 6.513669 5.548121 6.589427 2.388489 1.424253 - 38 C 4.965692 3.735440 4.068212 1.432211 4.046599 - 39 C 6.527887 6.045806 7.192273 4.021219 1.428178 - 40 H 6.524667 5.668671 6.148073 2.062807 2.745745 - 41 H 6.894303 5.632009 6.401531 2.071831 3.313794 - 42 H 7.518893 6.620201 7.593061 3.322159 2.072467 - 43 H 6.672833 5.536537 6.807165 2.807141 2.056001 - 44 H 5.738166 4.293787 4.769079 2.069976 4.601281 - 45 H 5.491096 4.509171 4.488496 2.078874 4.430191 - 46 H 4.086510 2.851449 3.031423 2.041289 4.524500 - 47 H 7.481795 7.015803 8.064367 4.605951 2.067029 - 48 H 6.801899 6.148338 7.495109 4.323356 2.057955 - 49 H 6.171905 5.976846 7.060295 4.529218 2.042357 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.512439 0.000000 - 38 C 2.388649 3.684489 0.000000 - 39 C 3.653676 2.338211 5.449612 0.000000 - 40 H 1.094584 2.161243 2.739487 3.995354 0.000000 - 41 H 1.091740 2.145873 2.548261 4.468115 1.778738 - 42 H 2.138404 1.092428 4.507646 2.538010 2.408044 - 43 H 2.212555 1.116512 4.039705 2.605419 3.110575 - 44 H 2.669395 3.942641 1.090837 5.940772 3.197287 - 45 H 2.636769 4.078150 1.092477 5.855604 2.537812 - 46 H 3.303496 4.422011 1.086958 5.889614 3.666876 - 47 H 3.932347 2.607816 5.995313 1.090761 4.077194 - 48 H 3.987553 2.557030 5.739880 1.083296 4.556793 - 49 H 4.412389 3.269740 5.926706 1.087404 4.667110 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.561730 0.000000 - 43 H 2.476662 1.791249 0.000000 - 44 H 2.367874 4.710448 4.086718 0.000000 - 45 H 2.822230 4.722912 4.653166 1.785490 0.000000 - 46 H 3.566525 5.344123 4.691907 1.784445 1.784571 - 47 H 4.680365 2.327716 3.036838 6.454617 6.258842 - 48 H 4.622544 2.823212 2.336586 6.075961 6.298493 - 49 H 5.326151 3.550985 3.562641 6.545411 6.317412 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.565591 0.000000 - 48 H 6.160644 1.777025 0.000000 - 49 H 6.210742 1.783878 1.784195 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3666378 0.3607532 0.3186587 - Leave Link 202 at Wed May 18 23:08:41 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2039.5440231220 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2920 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.16D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 215 - GePol: Fraction of low-weight points (<1% of avg) = 7.36% - GePol: Cavity surface area = 369.120 Ang**2 - GePol: Cavity volume = 453.888 Ang**3 - Leave Link 301 at Wed May 18 23:08:41 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50988 LenP2D= 108273. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 23:08:42 2022, MaxMem= 6039797760 cpu: 37.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 23:08:42 2022, MaxMem= 6039797760 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.008720 0.059614 -0.077015 - Rot= 1.000000 -0.000486 0.000027 0.000088 Ang= -0.06 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87501722803 - Leave Link 401 at Wed May 18 23:08:47 2022, MaxMem= 6039797760 cpu: 110.6 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25579200. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. - Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2387 1737. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. - Iteration 1 A^-1*A deviation from orthogonality is 2.36D-14 for 2823 2802. - E= -1126.63786437262 - DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63786437262 IErMin= 1 ErrMin= 1.37D-03 - ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 2.39D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.699 Goal= None Shift= 0.000 - GapD= 0.699 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.27D-05 MaxDP=5.19D-03 OVMax= 6.69D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 9.27D-05 CP: 1.00D+00 - E= -1126.64072245391 Delta-E= -0.002858081287 Rises=F Damp=F - DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64072245391 IErMin= 2 ErrMin= 2.55D-04 - ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-05 BMatP= 2.39D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 - Coeff-Com: -0.112D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.112D+00 0.111D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.03D-05 MaxDP=8.20D-04 DE=-2.86D-03 OVMax= 2.32D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.54D-05 CP: 1.00D+00 1.14D+00 - E= -1126.64092791591 Delta-E= -0.000205462007 Rises=F Damp=F - DIIS: error= 7.18D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64092791591 IErMin= 3 ErrMin= 7.18D-05 - ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 9.77D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.501D-01 0.226D+00 0.825D+00 - Coeff: -0.501D-01 0.226D+00 0.825D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.96D-06 MaxDP=3.31D-04 DE=-2.05D-04 OVMax= 6.88D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.01D-06 CP: 1.00D+00 1.18D+00 1.07D+00 - E= -1126.64094444796 Delta-E= -0.000016532043 Rises=F Damp=F - DIIS: error= 4.44D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64094444796 IErMin= 4 ErrMin= 4.44D-05 - ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-06 BMatP= 1.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.612D-02-0.516D-01 0.324D+00 0.734D+00 - Coeff: -0.612D-02-0.516D-01 0.324D+00 0.734D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.52D-06 MaxDP=1.68D-04 DE=-1.65D-05 OVMax= 2.66D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.77D-06 CP: 1.00D+00 1.18D+00 1.18D+00 1.03D+00 - E= -1126.64094818485 Delta-E= -0.000003736892 Rises=F Damp=F - DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64094818485 IErMin= 5 ErrMin= 1.51D-05 - ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 4.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.370D-02-0.488D-01 0.295D-01 0.281D+00 0.735D+00 - Coeff: 0.370D-02-0.488D-01 0.295D-01 0.281D+00 0.735D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.05D-06 MaxDP=7.50D-05 DE=-3.74D-06 OVMax= 9.72D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 6.30D-07 CP: 1.00D+00 1.18D+00 1.22D+00 1.14D+00 1.07D+00 - E= -1126.64094857309 Delta-E= -0.000000388241 Rises=F Damp=F - DIIS: error= 3.11D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64094857309 IErMin= 6 ErrMin= 3.11D-06 - ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 4.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.151D-02-0.107D-01-0.126D-01 0.275D-01 0.196D+00 0.798D+00 - Coeff: 0.151D-02-0.107D-01-0.126D-01 0.275D-01 0.196D+00 0.798D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.56D-07 MaxDP=3.22D-05 DE=-3.88D-07 OVMax= 2.85D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.80D-07 CP: 1.00D+00 1.18D+00 1.23D+00 1.17D+00 1.17D+00 - CP: 1.20D+00 - E= -1126.64094859929 Delta-E= -0.000000026195 Rises=F Damp=F - DIIS: error= 9.68D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64094859929 IErMin= 7 ErrMin= 9.68D-07 - ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-03 0.366D-02-0.463D-02-0.277D-01-0.596D-01 0.126D+00 - Coeff-Com: 0.963D+00 - Coeff: -0.157D-03 0.366D-02-0.463D-02-0.277D-01-0.596D-01 0.126D+00 - Coeff: 0.963D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.69D-07 MaxDP=1.62D-05 DE=-2.62D-08 OVMax= 1.34D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.91D-08 CP: 1.00D+00 1.18D+00 1.23D+00 1.18D+00 1.22D+00 - CP: 1.36D+00 1.15D+00 - E= -1126.64094860220 Delta-E= -0.000000002914 Rises=F Damp=F - DIIS: error= 2.78D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64094860220 IErMin= 8 ErrMin= 2.78D-07 - ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.60D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D-03 0.154D-02-0.577D-03-0.900D-02-0.264D-01-0.601D-02 - Coeff-Com: 0.277D+00 0.763D+00 - Coeff: -0.116D-03 0.154D-02-0.577D-03-0.900D-02-0.264D-01-0.601D-02 - Coeff: 0.277D+00 0.763D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.97D-08 MaxDP=2.27D-06 DE=-2.91D-09 OVMax= 2.37D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.55D-08 CP: 1.00D+00 1.18D+00 1.23D+00 1.18D+00 1.22D+00 - CP: 1.38D+00 1.23D+00 1.07D+00 - E= -1126.64094860238 Delta-E= -0.000000000178 Rises=F Damp=F - DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64094860238 IErMin= 9 ErrMin= 1.42D-07 - ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.239D-04 0.103D-03 0.462D-03 0.267D-03-0.253D-02-0.212D-01 - Coeff-Com: -0.205D-01 0.304D+00 0.739D+00 - Coeff: -0.239D-04 0.103D-03 0.462D-03 0.267D-03-0.253D-02-0.212D-01 - Coeff: -0.205D-01 0.304D+00 0.739D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.05D-08 MaxDP=7.09D-07 DE=-1.78D-10 OVMax= 9.47D-07 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 4.74D-09 CP: 1.00D+00 1.18D+00 1.23D+00 1.18D+00 1.23D+00 - CP: 1.39D+00 1.25D+00 1.19D+00 1.07D+00 - E= -1126.64094860235 Delta-E= 0.000000000028 Rises=F Damp=F - DIIS: error= 3.16D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin= 9 EnMin= -1126.64094860238 IErMin=10 ErrMin= 3.16D-08 - ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 2.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.465D-05-0.140D-03 0.253D-03 0.112D-02 0.196D-02-0.745D-02 - Coeff-Com: -0.380D-01 0.254D-01 0.255D+00 0.762D+00 - Coeff: 0.465D-05-0.140D-03 0.253D-03 0.112D-02 0.196D-02-0.745D-02 - Coeff: -0.380D-01 0.254D-01 0.255D+00 0.762D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.15D-09 MaxDP=1.44D-07 DE= 2.82D-11 OVMax= 3.39D-07 - - Error on total polarization charges = 0.03766 - SCF Done: E(RwB97X) = -1126.64094860 A.U. after 10 cycles - NFock= 10 Conv=0.32D-08 -V/T= 2.0042 - KE= 1.121876265226D+03 PE=-6.680760070298D+03 EE= 2.392698833348D+03 - Leave Link 502 at Wed May 18 23:15:43 2022, MaxMem= 6039797760 cpu: 11595.9 elap: 416.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50988 LenP2D= 108273. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 204 - Leave Link 701 at Wed May 18 23:15:47 2022, MaxMem= 6039797760 cpu: 134.8 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 23:15:48 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 23:19:02 2022, MaxMem= 6039797760 cpu: 5430.8 elap: 194.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45056166D+02 1.59092191D+02 8.86496199D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.001684366 -0.000161219 -0.000679444 - 2 8 0.001835457 -0.001109568 0.002195703 - 3 8 -0.002255752 0.002132221 -0.001533308 - 4 6 0.000454214 -0.000490366 -0.003837148 - 5 6 0.000618167 -0.000822326 0.000167748 - 6 6 -0.002825893 -0.001233347 0.008444899 - 7 6 -0.000248234 0.000595106 0.000348818 - 8 1 -0.000882598 -0.001026067 0.001829374 - 9 1 -0.000114760 -0.000452796 0.000716347 - 10 1 0.000221730 -0.000101343 -0.000204005 - 11 1 -0.000002042 0.000425330 0.000325838 - 12 1 0.002494408 0.003593089 -0.010797895 - 13 1 -0.000413818 0.000583851 0.000075292 - 14 1 0.000086066 0.000833004 -0.000088256 - 15 1 0.000113323 -0.000180994 0.000014333 - 16 1 0.000148617 -0.000131950 0.000102678 - 17 1 0.000179364 -0.000181734 0.000171187 - 18 8 -0.000719834 0.000082331 0.000816017 - 19 8 -0.001713793 0.000605032 -0.000288377 - 20 6 0.000144142 0.000295056 0.000284173 - 21 6 0.000779350 -0.000177708 0.000441138 - 22 6 0.000302481 0.000117494 -0.000075506 - 23 6 -0.000004805 -0.000466204 0.000173890 - 24 1 -0.000269080 0.000151013 -0.000372141 - 25 1 0.000244358 -0.000015123 -0.000251915 - 26 1 0.000152477 -0.000291344 -0.000100634 - 27 1 0.000155901 -0.000127863 -0.000107731 - 28 1 -0.000065729 -0.000144637 -0.000198216 - 29 1 -0.000032322 -0.000120377 -0.000019414 - 30 1 0.000007148 -0.000166416 -0.000197797 - 31 1 0.000212679 -0.000252705 0.000106635 - 32 1 -0.000153352 0.000096132 0.000081481 - 33 1 0.000114940 -0.000197935 -0.000026788 - 34 8 0.001140014 0.000383847 -0.000166333 - 35 8 0.001543161 -0.001130577 -0.000076356 - 36 6 -0.001010552 0.002222218 -0.002575464 - 37 6 -0.011286515 0.005126499 -0.002425821 - 38 6 0.000667398 -0.000677823 -0.000105495 - 39 6 0.006519000 -0.001126330 0.005765072 - 40 1 -0.000132309 0.000115051 -0.000250717 - 41 1 0.000174123 -0.000113489 -0.000180633 - 42 1 0.000122300 -0.000072783 0.000043134 - 43 1 0.004394308 -0.012457306 0.004914456 - 44 1 -0.000045130 0.000202056 -0.000134779 - 45 1 0.000090905 0.000105421 0.000337677 - 46 1 0.000197458 0.000223812 0.000237048 - 47 1 0.000347849 -0.000031044 0.000216172 - 48 1 -0.002787621 0.005140383 -0.002781118 - 49 1 -0.000181564 0.000432425 -0.000333817 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012457306 RMS 0.002287864 - Leave Link 716 at Wed May 18 23:19:02 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.013237007 RMS 0.001526195 - Search for a local minimum. - Step number 28 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15262D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 1 5 4 10 - 9 12 11 13 14 - 17 18 19 16 21 - 20 24 23 25 26 - 22 28 27 - ITU= 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 - ITU= 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.01100 -0.00000 0.00000 0.00000 0.00004 - Eigenvalues --- 0.00042 0.00069 0.00148 0.00239 0.00276 - Eigenvalues --- 0.00344 0.00403 0.00434 0.00495 0.00656 - Eigenvalues --- 0.00756 0.00886 0.01081 0.01408 0.01742 - Eigenvalues --- 0.01768 0.02230 0.02569 0.02859 0.03162 - Eigenvalues --- 0.03392 0.03506 0.03841 0.03957 0.04181 - Eigenvalues --- 0.04334 0.04525 0.04692 0.04781 0.05079 - Eigenvalues --- 0.05212 0.05332 0.05447 0.05609 0.05892 - Eigenvalues --- 0.06064 0.06166 0.06228 0.06266 0.06319 - Eigenvalues --- 0.06340 0.06379 0.06387 0.06474 0.06556 - Eigenvalues --- 0.06573 0.06911 0.07154 0.07497 0.07713 - Eigenvalues --- 0.08081 0.08241 0.08337 0.08556 0.08828 - Eigenvalues --- 0.08880 0.09031 0.09929 0.10688 0.11010 - Eigenvalues --- 0.11706 0.11817 0.12043 0.12294 0.12967 - Eigenvalues --- 0.13369 0.13452 0.13496 0.13594 0.13973 - Eigenvalues --- 0.15141 0.16378 0.17502 0.17750 0.18121 - Eigenvalues --- 0.18316 0.18548 0.18707 0.19046 0.19087 - Eigenvalues --- 0.19259 0.19482 0.19757 0.19957 0.20762 - Eigenvalues --- 0.22514 0.23646 0.24627 0.25142 0.27758 - Eigenvalues --- 0.28004 0.28191 0.28704 0.30341 0.30606 - Eigenvalues --- 0.31312 0.32036 0.32472 0.33167 0.33253 - Eigenvalues --- 0.33959 0.34003 0.34040 0.34102 0.34189 - Eigenvalues --- 0.34224 0.34328 0.34355 0.34420 0.34447 - Eigenvalues --- 0.34514 0.34583 0.34626 0.34733 0.34839 - Eigenvalues --- 0.35073 0.35099 0.35288 0.35457 0.35622 - Eigenvalues --- 0.35684 0.35762 0.35798 0.35992 0.36051 - Eigenvalues --- 0.36354 0.36776 0.37539 0.37751 0.37861 - Eigenvalues --- 0.38331 2.32397 4.68991 7.41177 16.19805 - Eigenvalues --- 91.49998 - Eigenvalue 1 is -1.10D-02 should be greater than 0.000000 Eigenvector: - R12 D53 R16 D8 D131 - 1 0.33275 -0.19656 -0.18519 0.17512 -0.15588 - D54 D132 R1 D134 D50 - 1 -0.14464 -0.14388 -0.13552 -0.13416 -0.13416 - Eigenvalue 2 is -4.16D-06 should be greater than 0.000000 Eigenvector: - D2 D4 D6 D55 D8 - 1 -0.28671 -0.26792 -0.21803 0.21331 -0.19905 - D52 D53 D57 A103 A31 - 1 0.19515 0.19356 0.18408 0.17586 -0.17328 - RFO step: Lambda=-4.55639616D-02 EMin=-1.10024706D-02 - Quartic linear search produced a step of -0.75672. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.074 - Iteration 1 RMS(Cart)= 0.03623075 RMS(Int)= 0.00042436 - Iteration 2 RMS(Cart)= 0.00069625 RMS(Int)= 0.00003485 - Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003485 - ITry= 1 IFail=0 DXMaxC= 1.85D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.94855 0.00167 0.01243 -0.00934 0.00310 3.95164 - R2 3.94953 0.00027 -0.00398 -0.00557 -0.00956 3.93997 - R3 3.97699 -0.00042 -0.00153 -0.00091 -0.00244 3.97455 - R4 3.95379 0.00124 0.00468 0.00761 0.01229 3.96609 - R5 3.94466 -0.00051 -0.00232 -0.00653 -0.00887 3.93579 - R6 3.99584 -0.00194 -0.01995 -0.01183 -0.03177 3.96407 - R7 2.70563 -0.00189 -0.00264 -0.00022 -0.00286 2.70278 - R8 2.70311 0.00206 0.00209 0.00182 0.00391 2.70701 - R9 2.71039 -0.00224 -0.00634 -0.00330 -0.00965 2.70074 - R10 2.70354 0.00048 0.00072 -0.00207 -0.00135 2.70219 - R11 2.84930 -0.00054 -0.00150 -0.00095 -0.00246 2.84684 - R12 2.07495 -0.00225 0.00532 0.01628 0.02160 2.09654 - R13 2.06426 -0.00002 0.00005 -0.00039 -0.00034 2.06392 - R14 2.06333 0.00004 0.00017 0.00013 0.00030 2.06363 - R15 2.06663 0.00027 0.00090 0.00094 0.00183 2.06846 - R16 2.03402 0.01158 0.01644 -0.00376 0.01269 2.04670 - R17 2.05500 -0.00039 -0.00058 -0.00059 -0.00117 2.05383 - R18 2.05996 0.00043 0.00074 0.00016 0.00090 2.06086 - R19 2.05423 0.00019 0.00059 -0.00102 -0.00043 2.05381 - R20 2.06129 -0.00005 0.00006 -0.00002 0.00004 2.06133 - R21 2.06424 0.00016 -0.00000 0.00027 0.00026 2.06450 - R22 2.70638 -0.00104 -0.00131 -0.00096 -0.00227 2.70411 - R23 2.70444 0.00056 0.00017 -0.00274 -0.00257 2.70188 - R24 2.69832 0.00133 0.00228 -0.00082 0.00146 2.69978 - R25 2.70659 -0.00038 -0.00109 -0.00045 -0.00154 2.70505 - R26 2.84630 -0.00049 -0.00050 -0.00127 -0.00177 2.84453 - R27 2.06802 0.00016 0.00013 -0.00066 -0.00053 2.06748 - R28 2.06349 0.00006 0.00010 0.00031 0.00042 2.06391 - R29 2.06415 0.00000 -0.00003 -0.00035 -0.00038 2.06377 - R30 2.06915 -0.00005 -0.00033 -0.00182 -0.00215 2.06700 - R31 2.06222 -0.00014 -0.00028 0.00051 0.00023 2.06246 - R32 2.06467 0.00011 0.00044 0.00033 0.00078 2.06544 - R33 2.05471 0.00008 -0.00036 -0.00069 -0.00105 2.05366 - R34 2.06458 -0.00005 0.00023 0.00042 0.00065 2.06523 - R35 2.05389 0.00008 0.00006 -0.00124 -0.00119 2.05270 - R36 2.06064 0.00007 0.00010 -0.00040 -0.00031 2.06033 - R37 2.70328 -0.00082 0.00410 0.00345 0.00753 2.71081 - R38 2.70649 -0.00044 -0.00030 -0.00248 -0.00278 2.70371 - R39 2.69145 0.00622 0.00462 -0.00606 -0.00143 2.69001 - R40 2.69886 0.00424 -0.00143 -0.00854 -0.00997 2.68890 - R41 2.85810 -0.00400 -0.00253 0.00480 0.00230 2.86040 - R42 2.06846 -0.00021 -0.00041 -0.00017 -0.00059 2.06788 - R43 2.06309 0.00001 0.00009 -0.00057 -0.00049 2.06260 - R44 2.06439 0.00007 -0.00026 -0.00075 -0.00101 2.06338 - R45 2.10990 -0.01324 -0.02964 -0.00156 -0.03119 2.07871 - R46 2.06138 0.00011 0.00006 -0.00140 -0.00135 2.06004 - R47 2.06448 -0.00000 -0.00026 -0.00150 -0.00176 2.06272 - R48 2.05405 0.00020 0.00023 -0.00154 -0.00131 2.05274 - R49 2.06124 0.00009 0.00005 -0.00002 0.00004 2.06128 - R50 2.04713 0.00636 0.01277 -0.00232 0.01045 2.05758 - R51 2.05490 -0.00012 -0.00005 0.00028 0.00023 2.05513 - A1 1.36169 -0.00107 -0.00043 0.00567 0.00522 1.36691 - A2 1.61496 0.00120 0.00732 0.00100 0.00831 1.62327 - A3 1.62542 0.00133 0.01246 0.00056 0.01300 1.63842 - A4 1.69652 -0.00065 -0.00890 -0.00476 -0.01367 1.68286 - A5 1.63277 0.00054 -0.00221 -0.00026 -0.00246 1.63032 - A6 1.67979 0.00105 0.00397 0.00136 0.00532 1.68511 - A7 1.63737 -0.00066 -0.00630 -0.00816 -0.01444 1.62294 - A8 1.35284 -0.00001 -0.00034 -0.00219 -0.00253 1.35031 - A9 1.69081 -0.00096 -0.01044 -0.00529 -0.01572 1.67509 - A10 1.64235 -0.00040 0.00214 0.00433 0.00651 1.64886 - A11 1.63762 -0.00095 -0.00282 0.00098 -0.00183 1.63579 - A12 1.35256 0.00055 0.00279 0.00440 0.00722 1.35978 - A13 1.99417 -0.00023 -0.00829 -0.00829 -0.01655 1.97762 - A14 2.16125 0.00444 0.02919 0.01313 0.04232 2.20356 - A15 1.99080 -0.00418 -0.01966 -0.00247 -0.02213 1.96867 - A16 1.96750 0.00117 0.00439 -0.00262 0.00178 1.96928 - A17 2.23488 -0.00055 -0.00463 0.00448 -0.00015 2.23473 - A18 1.97758 -0.00061 0.00005 -0.00275 -0.00271 1.97487 - A19 1.87978 0.00081 0.00760 0.00547 0.01308 1.89286 - A20 1.90445 -0.00055 -0.00525 -0.00237 -0.00757 1.89688 - A21 1.92056 -0.00019 -0.00241 -0.00453 -0.00696 1.91360 - A22 1.94219 0.00040 -0.00228 -0.00700 -0.00926 1.93293 - A23 1.92249 -0.00095 -0.00332 0.00086 -0.00245 1.92005 - A24 1.89440 0.00047 0.00553 0.00736 0.01288 1.90728 - A25 1.88755 -0.00074 -0.00459 -0.00324 -0.00785 1.87970 - A26 1.91948 0.00011 -0.00086 -0.00176 -0.00266 1.91681 - A27 1.89924 0.00036 0.00314 0.00292 0.00609 1.90533 - A28 1.91251 0.00019 -0.00011 -0.00252 -0.00264 1.90986 - A29 1.94579 0.00025 0.00300 0.00423 0.00723 1.95302 - A30 1.89925 -0.00016 -0.00060 0.00034 -0.00026 1.89900 - A31 1.91081 0.00167 -0.00561 -0.00658 -0.01225 1.89855 - A32 1.87433 0.00063 0.00402 0.00848 0.01250 1.88683 - A33 1.91726 -0.00084 -0.00220 -0.00226 -0.00454 1.91272 - A34 1.91565 -0.00037 0.00866 0.00617 0.01484 1.93049 - A35 1.92679 -0.00095 -0.00657 -0.00939 -0.01610 1.91069 - A36 1.91827 -0.00009 0.00189 0.00405 0.00593 1.92420 - A37 1.87429 -0.00005 -0.00109 -0.00331 -0.00440 1.86989 - A38 1.91032 0.00031 0.00061 0.00007 0.00067 1.91099 - A39 1.92191 0.00024 0.00147 0.00393 0.00539 1.92730 - A40 1.92067 -0.00013 -0.00026 0.00017 -0.00009 1.92058 - A41 1.92180 -0.00022 -0.00125 -0.00238 -0.00363 1.91817 - A42 1.91449 -0.00015 0.00051 0.00145 0.00196 1.91644 - A43 1.98491 0.00048 0.00165 0.00201 0.00367 1.98858 - A44 2.23452 -0.00038 -0.00173 0.00242 0.00069 2.23521 - A45 1.96984 -0.00017 -0.00051 -0.00436 -0.00488 1.96497 - A46 1.97706 -0.00077 -0.00178 -0.00021 -0.00200 1.97506 - A47 2.21757 0.00172 0.00294 0.00083 0.00377 2.22134 - A48 1.97741 -0.00084 -0.00079 -0.00011 -0.00090 1.97651 - A49 1.88196 0.00031 -0.00027 -0.00053 -0.00080 1.88116 - A50 1.90336 -0.00025 -0.00041 -0.00076 -0.00116 1.90219 - A51 1.91988 -0.00029 -0.00075 -0.00144 -0.00218 1.91770 - A52 1.94162 -0.00022 -0.00008 0.00119 0.00111 1.94273 - A53 1.91450 0.00028 0.00137 0.00056 0.00192 1.91643 - A54 1.90247 0.00016 0.00011 0.00092 0.00102 1.90349 - A55 1.87676 0.00003 0.00048 -0.00055 -0.00007 1.87669 - A56 1.91856 0.00012 -0.00040 -0.00084 -0.00125 1.91731 - A57 1.90411 0.00012 0.00033 0.00020 0.00052 1.90464 - A58 1.91805 -0.00042 -0.00157 -0.00277 -0.00434 1.91371 - A59 1.94685 0.00003 0.00014 0.00189 0.00202 1.94887 - A60 1.89942 0.00012 0.00101 0.00202 0.00303 1.90245 - A61 1.91129 0.00026 0.00091 0.00006 0.00097 1.91226 - A62 1.92193 -0.00010 -0.00042 -0.00177 -0.00219 1.91974 - A63 1.87552 0.00024 0.00004 0.00098 0.00102 1.87655 - A64 1.91487 -0.00014 -0.00048 -0.00085 -0.00133 1.91354 - A65 1.91865 -0.00009 0.00031 0.00120 0.00150 1.92015 - A66 1.92122 -0.00015 -0.00033 0.00042 0.00008 1.92130 - A67 1.92563 -0.00032 -0.00063 -0.00131 -0.00194 1.92369 - A68 1.87507 0.00044 0.00025 0.00078 0.00104 1.87610 - A69 1.91108 -0.00041 -0.00045 0.00064 0.00020 1.91127 - A70 1.91729 0.00013 0.00017 -0.00082 -0.00065 1.91664 - A71 1.91328 0.00013 0.00053 0.00137 0.00190 1.91517 - A72 1.92121 0.00003 0.00012 -0.00069 -0.00058 1.92063 - A73 1.97805 0.00125 -0.00409 -0.00562 -0.00975 1.96831 - A74 2.21777 -0.00126 0.00101 0.00370 0.00474 2.22251 - A75 1.97407 -0.00011 0.00169 0.00084 0.00254 1.97661 - A76 1.99787 -0.00263 0.00193 0.00086 0.00280 2.00067 - A77 2.25345 -0.00554 -0.03244 -0.00647 -0.03907 2.21438 - A78 1.92186 0.00797 0.03119 0.00998 0.04131 1.96317 - A79 1.89320 -0.00133 -0.00370 -0.00048 -0.00411 1.88909 - A80 1.89941 0.00038 -0.00065 -0.00177 -0.00247 1.89694 - A81 1.91507 0.00072 0.00234 0.00048 0.00281 1.91788 - A82 1.93694 0.00031 0.00694 0.00635 0.01326 1.95020 - A83 1.91855 0.00020 -0.00404 -0.00311 -0.00716 1.91139 - A84 1.90055 -0.00026 -0.00084 -0.00147 -0.00228 1.89826 - A85 1.88119 0.00180 -0.00042 -0.00090 -0.00139 1.87980 - A86 1.92292 -0.00099 0.00050 0.00459 0.00510 1.92802 - A87 1.87481 0.00251 0.01194 -0.00156 0.01032 1.88512 - A88 1.90756 -0.00010 0.00670 0.00436 0.01101 1.91856 - A89 1.98568 -0.00408 -0.01950 -0.00524 -0.02467 1.96101 - A90 1.89132 0.00090 0.00103 -0.00105 -0.00001 1.89132 - A91 1.91135 -0.00018 -0.00055 -0.00110 -0.00165 1.90970 - A92 1.92214 0.00009 0.00082 0.00226 0.00308 1.92522 - A93 1.87552 -0.00043 -0.00055 -0.00257 -0.00313 1.87239 - A94 1.91512 0.00028 0.00065 0.00196 0.00261 1.91772 - A95 1.92066 0.00025 0.00002 0.00082 0.00084 1.92150 - A96 1.91871 -0.00003 -0.00041 -0.00145 -0.00186 1.91685 - A97 1.91221 -0.00001 0.00225 -0.00132 0.00094 1.91315 - A98 1.90739 0.00142 -0.00101 -0.00728 -0.00829 1.89909 - A99 1.88133 0.00013 -0.00490 -0.00223 -0.00715 1.87418 - A100 1.91368 -0.00014 0.00692 0.00360 0.01053 1.92421 - A101 1.91927 -0.00028 0.00020 0.00051 0.00071 1.91997 - A102 1.92963 -0.00108 -0.00370 0.00650 0.00277 1.93240 - A103 2.99446 -0.00053 -0.00265 0.00541 0.00276 2.99722 - A104 2.98711 0.00026 0.01203 0.00623 0.01822 3.00533 - A105 3.31148 0.00055 -0.00158 -0.00375 -0.00535 3.30613 - A106 2.95102 0.00098 0.00623 -0.00084 0.00540 2.95642 - A107 2.97008 0.00002 -0.00084 -0.00238 -0.00326 2.96682 - A108 3.28544 0.00013 -0.00216 -0.00543 -0.00758 3.27786 - D1 0.19056 -0.00011 -0.00267 0.00165 -0.00106 0.18950 - D2 2.75943 -0.00154 -0.00802 0.00468 -0.00339 2.75604 - D3 1.86346 0.00068 -0.00015 0.00296 0.00281 1.86628 - D4 -1.85086 -0.00074 -0.00551 0.00599 0.00049 -1.85037 - D5 -2.77952 -0.00014 -0.00183 0.00402 0.00220 -2.77732 - D6 -0.21065 -0.00156 -0.00718 0.00705 -0.00012 -0.21078 - D7 -1.42198 0.00055 0.00201 0.00839 0.01039 -1.41159 - D8 1.14689 -0.00087 -0.00335 0.01142 0.00806 1.15495 - D9 0.29292 0.00043 0.00340 -0.00051 0.00290 0.29582 - D10 2.92423 0.00034 0.00338 -0.00368 -0.00028 2.92395 - D11 -2.65810 -0.00055 -0.00284 0.00033 -0.00250 -2.66060 - D12 -0.02679 -0.00064 -0.00285 -0.00284 -0.00568 -0.03247 - D13 -1.30006 -0.00047 -0.00325 -0.00185 -0.00509 -1.30515 - D14 1.33125 -0.00055 -0.00327 -0.00502 -0.00827 1.32298 - D15 1.97829 -0.00014 -0.00442 -0.00345 -0.00793 1.97036 - D16 -1.67359 -0.00023 -0.00444 -0.00663 -0.01111 -1.68470 - D17 1.86436 0.00062 0.00502 0.00326 0.00829 1.87265 - D18 -1.76676 0.00042 0.00359 0.00223 0.00582 -1.76094 - D19 0.19553 -0.00034 0.00049 0.00190 0.00239 0.19792 - D20 2.84759 -0.00053 -0.00094 0.00086 -0.00007 2.84752 - D21 -1.41746 0.00044 0.00115 -0.00001 0.00110 -1.41635 - D22 1.23461 0.00024 -0.00028 -0.00105 -0.00136 1.23325 - D23 -2.77669 -0.00003 -0.00134 -0.00467 -0.00599 -2.78268 - D24 -0.12463 -0.00022 -0.00277 -0.00570 -0.00845 -0.13308 - D25 -2.67478 0.00071 0.00219 -0.00574 -0.00355 -2.67832 - D26 -0.06012 0.00061 0.00256 -0.00471 -0.00215 -0.06227 - D27 -1.30962 -0.00022 0.00262 0.00010 0.00271 -1.30691 - D28 1.30504 -0.00031 0.00300 0.00112 0.00411 1.30914 - D29 0.30077 0.00011 -0.00056 -0.00068 -0.00124 0.29952 - D30 2.91543 0.00002 -0.00018 0.00034 0.00015 2.91558 - D31 1.97985 -0.00066 -0.01067 -0.00642 -0.01707 1.96278 - D32 -1.68868 -0.00076 -0.01030 -0.00540 -0.01568 -1.70436 - D33 1.98904 -0.00086 -0.00402 -0.00134 -0.00533 1.98371 - D34 -1.68510 -0.00106 -0.00676 -0.00385 -0.01058 -1.69569 - D35 -1.31636 0.00022 0.00293 -0.00257 0.00039 -1.31597 - D36 1.29268 0.00003 0.00019 -0.00508 -0.00486 1.28782 - D37 -2.67536 0.00038 0.00400 -0.00024 0.00380 -2.67156 - D38 -0.06632 0.00018 0.00126 -0.00275 -0.00145 -0.06777 - D39 0.30148 0.00008 0.00766 0.00353 0.01116 0.31263 - D40 2.91051 -0.00012 0.00492 0.00102 0.00590 2.91642 - D41 -1.42370 -0.00203 -0.02149 -0.00472 -0.02614 -1.44984 - D42 1.17647 -0.00001 -0.00930 0.00856 -0.00079 1.17568 - D43 -2.79183 -0.00085 -0.02002 -0.00930 -0.02931 -2.82115 - D44 -0.19166 0.00118 -0.00782 0.00399 -0.00396 -0.19563 - D45 1.85349 -0.00132 -0.01745 -0.00873 -0.02612 1.82737 - D46 -1.82952 0.00071 -0.00526 0.00456 -0.00078 -1.83030 - D47 0.17544 -0.00045 -0.00643 -0.00258 -0.00902 0.16642 - D48 2.77561 0.00158 0.00576 0.01071 0.01632 2.79194 - D49 -0.60350 -0.00008 0.00025 -0.00445 -0.00421 -0.60772 - D50 1.50694 0.00057 -0.00105 -0.01101 -0.01206 1.49488 - D51 -2.69947 0.00069 0.00107 -0.00617 -0.00509 -2.70456 - D52 3.05365 -0.00157 -0.01124 -0.01272 -0.02397 3.02968 - D53 -1.11909 -0.00093 -0.01254 -0.01928 -0.03181 -1.15091 - D54 0.95769 -0.00080 -0.01041 -0.01445 -0.02484 0.93285 - D55 -1.49098 -0.00017 -0.00909 -0.00628 -0.01534 -1.50632 - D56 0.58797 0.00068 0.00047 0.00236 0.00280 0.59077 - D57 2.67368 0.00047 0.00389 0.01099 0.01481 2.68849 - D58 1.07886 -0.00046 -0.01131 -0.00495 -0.01618 1.06268 - D59 -3.12537 0.00039 -0.00175 0.00369 0.00196 -3.12341 - D60 -1.03967 0.00018 0.00167 0.01232 0.01397 -1.02570 - D61 -0.69382 -0.00013 -0.00182 0.00059 -0.00120 -0.69502 - D62 -2.78174 0.00003 0.00156 0.00664 0.00821 -2.77353 - D63 1.42256 -0.00006 0.00090 0.00550 0.00642 1.42898 - D64 2.87990 0.00002 -0.00014 0.00104 0.00093 2.88083 - D65 0.79198 0.00018 0.00325 0.00709 0.01035 0.80232 - D66 -1.28691 0.00009 0.00259 0.00596 0.00855 -1.27836 - D67 0.48860 -0.00019 -0.00158 -0.00115 -0.00274 0.48586 - D68 2.57327 -0.00020 -0.00219 -0.00284 -0.00503 2.56823 - D69 -1.60399 -0.00003 -0.00024 0.00147 0.00123 -1.60276 - D70 3.11750 0.00015 -0.00057 -0.00430 -0.00486 3.11264 - D71 -1.08102 0.00014 -0.00117 -0.00598 -0.00715 -1.08817 - D72 1.02492 0.00031 0.00077 -0.00167 -0.00089 1.02403 - D73 0.83016 0.00010 0.00277 0.00557 0.00836 0.83852 - D74 2.92247 -0.00011 -0.00106 0.00003 -0.00101 2.92146 - D75 -1.25713 -0.00002 0.00005 0.00150 0.00156 -1.25556 - D76 -1.25646 0.00002 0.00576 0.00914 0.01492 -1.24154 - D77 0.83585 -0.00018 0.00194 0.00360 0.00555 0.84140 - D78 2.93944 -0.00010 0.00305 0.00507 0.00813 2.94756 - D79 2.92490 -0.00019 0.00252 0.00390 0.00643 2.93133 - D80 -1.26598 -0.00040 -0.00130 -0.00164 -0.00294 -1.26891 - D81 0.83761 -0.00031 -0.00019 -0.00017 -0.00036 0.83725 - D82 -0.61943 0.00011 -0.00084 -0.00291 -0.00376 -0.62319 - D83 1.49098 -0.00012 -0.00133 -0.00224 -0.00357 1.48741 - D84 -2.70664 -0.00025 -0.00190 -0.00244 -0.00435 -2.71099 - D85 2.93583 0.00037 0.00084 -0.00370 -0.00287 2.93296 - D86 -1.23695 0.00014 0.00034 -0.00302 -0.00268 -1.23963 - D87 0.84862 0.00001 -0.00023 -0.00323 -0.00346 0.84516 - D88 2.50727 0.00007 0.00167 0.00312 0.00480 2.51206 - D89 -1.66888 -0.00000 0.00139 0.00100 0.00239 -1.66649 - D90 0.42376 -0.00010 0.00077 0.00108 0.00185 0.42560 - D91 -1.12041 0.00003 0.00076 0.00353 0.00429 -1.11612 - D92 0.98663 -0.00005 0.00047 0.00141 0.00189 0.98851 - D93 3.07926 -0.00015 -0.00014 0.00149 0.00135 3.08061 - D94 -0.71011 0.00005 0.00033 -0.00029 0.00005 -0.71006 - D95 -2.79773 0.00047 0.00216 0.00386 0.00602 -2.79170 - D96 1.40396 0.00017 0.00097 0.00178 0.00275 1.40671 - D97 2.88369 -0.00068 -0.00123 -0.00147 -0.00269 2.88100 - D98 0.79607 -0.00026 0.00061 0.00268 0.00329 0.79936 - D99 -1.28543 -0.00056 -0.00059 0.00060 0.00001 -1.28542 - D100 -1.56023 -0.00022 0.00058 0.00218 0.00276 -1.55748 - D101 0.52950 0.00003 0.00058 0.00091 0.00149 0.53098 - D102 2.61569 0.00008 0.00061 0.00090 0.00151 2.61720 - D103 1.05434 -0.00030 0.00070 0.00318 0.00388 1.05822 - D104 -3.13912 -0.00005 0.00070 0.00190 0.00261 -3.13651 - D105 -1.05293 0.00000 0.00074 0.00189 0.00263 -1.05030 - D106 0.85016 0.00003 0.00048 0.00168 0.00215 0.85231 - D107 2.93811 -0.00004 -0.00061 -0.00124 -0.00185 2.93626 - D108 -1.23687 -0.00015 -0.00031 0.00067 0.00036 -1.23651 - D109 -1.23615 0.00027 0.00119 0.00224 0.00343 -1.23272 - D110 0.85179 0.00020 0.00010 -0.00068 -0.00057 0.85122 - D111 2.96000 0.00009 0.00040 0.00123 0.00164 2.96163 - D112 2.94078 0.00003 0.00020 -0.00005 0.00014 2.94092 - D113 -1.25447 -0.00004 -0.00089 -0.00297 -0.00386 -1.25832 - D114 0.85374 -0.00015 -0.00059 -0.00106 -0.00165 0.85209 - D115 -0.69440 -0.00033 -0.00735 -0.00275 -0.01005 -0.70445 - D116 1.41473 -0.00053 -0.00154 0.00360 0.00209 1.41682 - D117 -2.79050 -0.00019 -0.00157 0.00104 -0.00052 -2.79101 - D118 2.90330 0.00028 -0.00509 -0.00186 -0.00692 2.89638 - D119 -1.27075 0.00007 0.00072 0.00449 0.00522 -1.26553 - D120 0.80721 0.00042 0.00069 0.00193 0.00261 0.80982 - D121 2.57120 -0.00015 0.00210 0.00271 0.00483 2.57603 - D122 -1.60447 0.00014 0.00307 0.00587 0.00894 -1.59553 - D123 0.48525 -0.00010 0.00271 0.00385 0.00657 0.49182 - D124 -1.10194 -0.00000 -0.00210 -0.00143 -0.00354 -1.10548 - D125 1.00557 0.00029 -0.00114 0.00172 0.00058 1.00615 - D126 3.09529 0.00005 -0.00150 -0.00029 -0.00180 3.09349 - D127 -0.57970 -0.00062 0.00254 0.00161 0.00419 -0.57551 - D128 -2.65979 -0.00101 -0.00561 -0.00576 -0.01127 -2.67106 - D129 1.56663 -0.00300 -0.01417 -0.00612 -0.02021 1.54642 - D130 3.00178 0.00129 0.01053 -0.00459 0.00572 3.00750 - D131 0.92169 0.00089 0.00238 -0.01196 -0.00975 0.91195 - D132 -1.13507 -0.00110 -0.00618 -0.01232 -0.01869 -1.15376 - D133 2.56882 -0.00013 -0.00231 -0.01014 -0.01241 2.55641 - D134 -1.61727 0.00056 0.00694 -0.01101 -0.00406 -1.62132 - D135 0.48064 0.00015 -0.00094 -0.00868 -0.00959 0.47106 - D136 -1.09583 -0.00055 0.00305 0.00072 0.00375 -1.09208 - D137 1.00127 0.00013 0.01231 -0.00015 0.01211 1.01338 - D138 3.09917 -0.00028 0.00442 0.00217 0.00658 3.10575 - D139 0.81418 0.00046 0.00221 0.00193 0.00411 0.81829 - D140 2.90402 0.00027 0.00640 0.00941 0.01578 2.91980 - D141 -1.26274 -0.00142 -0.00059 0.00769 0.00703 -1.25570 - D142 -1.27158 0.00065 0.00118 0.00059 0.00178 -1.26981 - D143 0.81826 0.00046 0.00538 0.00808 0.01345 0.83171 - D144 2.93468 -0.00122 -0.00162 0.00635 0.00470 2.93938 - D145 2.90811 0.00064 0.00042 0.00037 0.00082 2.90893 - D146 -1.28524 0.00045 0.00462 0.00786 0.01250 -1.27274 - D147 0.83119 -0.00123 -0.00237 0.00614 0.00375 0.83494 - Item Value Threshold Converged? - Maximum Force 0.013237 0.000015 NO - RMS Force 0.001526 0.000010 NO - Maximum Displacement 0.184571 0.000060 NO - RMS Displacement 0.036249 0.000040 NO - Predicted change in Energy=-8.575615D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 23:19:02 2022, MaxMem= 6039797760 cpu: 4.7 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.368672 42.098859 23.443644 - 2 8 0 37.088025 43.731872 23.186746 - 3 8 0 39.550760 43.674116 24.127903 - 4 6 0 37.739842 44.993984 23.353532 - 5 6 0 38.792605 44.849531 24.421386 - 6 6 0 35.968860 43.798718 22.295102 - 7 6 0 40.780230 43.602144 24.854497 - 8 1 0 38.198237 45.287731 22.386863 - 9 1 0 37.008114 45.748752 23.649769 - 10 1 0 39.445861 45.724520 24.408134 - 11 1 0 38.351969 44.753265 25.418725 - 12 1 0 36.318330 44.115196 21.320037 - 13 1 0 35.522212 42.809495 22.238872 - 14 1 0 35.242981 44.519670 22.672791 - 15 1 0 41.258846 42.665187 24.582043 - 16 1 0 41.417519 44.442368 24.575666 - 17 1 0 40.589333 43.623305 25.929969 - 18 8 0 39.692386 40.629234 24.158917 - 19 8 0 37.536678 41.598129 25.304252 - 20 6 0 39.214070 39.928268 25.311083 - 21 6 0 38.448699 40.907632 26.160121 - 22 6 0 40.656868 39.876278 23.419270 - 23 6 0 36.519200 42.308091 26.018215 - 24 1 0 38.576272 39.101214 24.985237 - 25 1 0 40.056911 39.526825 25.877924 - 26 1 0 37.896512 40.369793 26.933749 - 27 1 0 39.113044 41.634236 26.636686 - 28 1 0 41.544499 39.715727 24.033681 - 29 1 0 40.233534 38.912100 23.126411 - 30 1 0 40.915442 40.454071 22.535915 - 31 1 0 36.970082 43.061912 26.668470 - 32 1 0 35.880558 42.790007 25.283493 - 33 1 0 35.937212 41.606541 26.616402 - 34 8 0 37.139828 40.789051 22.389075 - 35 8 0 39.210573 42.156599 21.523176 - 36 6 0 37.733126 40.335507 21.164297 - 37 6 0 38.439699 41.507627 20.517729 - 38 6 0 36.185740 39.869632 22.928890 - 39 6 0 40.055289 43.170633 20.991348 - 40 1 0 38.426142 39.519692 21.391473 - 41 1 0 36.958355 39.961251 20.492734 - 42 1 0 39.084752 41.154178 19.710750 - 43 1 0 37.735380 42.242994 20.101580 - 44 1 0 35.351576 39.763933 22.235080 - 45 1 0 36.651480 38.897409 23.100180 - 46 1 0 35.837293 40.282421 23.871314 - 47 1 0 40.776558 42.724022 20.305699 - 48 1 0 39.440333 43.901127 20.468136 - 49 1 0 40.574109 43.633054 21.827833 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.091120 0.000000 - 3 O 2.084941 2.637078 0.000000 - 4 C 2.963999 1.430248 2.370891 0.000000 - 5 C 2.949898 2.383085 1.429172 1.506482 0.000000 - 6 C 3.157176 1.432489 4.025505 2.384389 3.687659 - 7 C 3.172694 4.053469 1.429936 3.665252 2.386255 - 8 H 3.363739 2.071976 2.732085 1.109442 2.164388 - 9 H 3.900682 2.070890 3.316289 1.092180 2.142055 - 10 H 3.903331 3.319914 2.072122 2.134565 1.092027 - 11 H 3.308639 2.760893 2.065886 2.167410 1.094583 - 12 H 3.574805 2.055230 4.304332 2.632122 4.034805 - 13 H 3.171563 2.049637 4.532682 3.306409 4.429513 - 14 H 4.027962 2.070980 4.624854 2.631102 3.970670 - 15 H 3.157496 4.525530 2.035126 4.394988 3.298411 - 16 H 4.008613 4.602003 2.067726 3.914486 2.660782 - 17 H 3.665662 4.449294 2.080543 4.078772 2.647203 - 18 O 2.103243 4.165834 3.048332 4.848929 4.323124 - 19 O 2.098763 3.039405 3.122507 3.921532 3.595611 - 20 C 2.985547 4.847709 3.942671 5.627329 5.018768 - 21 C 2.967267 4.320732 3.605258 5.007763 4.322042 - 22 C 3.190032 5.258927 4.018608 5.891033 5.404902 - 23 C 3.176907 3.219927 3.824875 3.975490 3.765256 - 24 H 3.377200 5.185792 4.753534 6.171451 5.779955 - 25 H 3.923166 5.808541 4.529767 6.452224 5.661376 - 26 H 3.923446 5.098750 4.639813 5.850268 5.213732 - 27 H 3.311417 4.516953 3.262929 4.894148 3.917699 - 28 H 4.014143 6.058620 4.433138 6.542019 5.837738 - 29 H 3.705912 5.755699 4.913855 6.577187 6.245505 - 30 H 3.164702 5.081012 3.842587 5.600334 5.232735 - 31 H 3.644588 3.547557 3.672762 3.913342 3.400965 - 32 H 3.170716 2.596427 3.948091 3.469755 3.669453 - 33 H 4.027502 4.195706 4.850282 5.036921 4.846479 - 34 O 2.082732 3.049452 4.142429 4.355646 4.832128 - 35 O 2.097696 3.123164 3.033675 3.682934 3.978216 - 36 C 2.951060 4.005215 4.820069 5.147252 5.666351 - 37 C 2.985898 3.727994 4.354479 4.548215 5.150865 - 38 C 3.162217 3.974607 5.218726 5.371642 5.815728 - 39 C 3.163405 3.733553 3.216523 3.777011 4.022217 - 40 H 3.296485 4.770327 5.100202 5.855643 6.141813 - 41 H 3.907203 4.635957 5.806926 5.841514 6.534070 - 42 H 3.916593 4.765918 5.106711 5.461022 5.994254 - 43 H 3.404589 3.486269 4.642735 4.259478 5.154850 - 44 H 4.001921 4.434575 6.041975 5.857318 6.517969 - 45 H 3.649109 4.854904 5.681459 6.198140 6.462025 - 46 H 3.144874 3.732516 5.035800 5.107506 5.467628 - 47 H 4.004428 4.787637 4.124864 4.864530 5.039121 - 48 H 3.640093 3.599006 3.668463 3.522998 4.116699 - 49 H 3.135052 3.742885 2.517787 3.494704 3.373439 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.453295 0.000000 - 8 H 2.682481 3.949318 0.000000 - 9 H 2.591873 4.504237 1.795513 0.000000 - 10 H 4.501461 2.546421 2.415137 2.553099 0.000000 - 11 H 4.043190 2.745885 3.082446 2.434367 1.777985 - 12 H 1.083070 5.715259 2.459067 2.927791 4.680568 - 13 H 1.086838 5.925921 3.650297 3.582983 5.347718 - 14 H 1.090560 6.021862 3.066791 2.362377 4.703964 - 15 H 5.873579 1.086827 4.589540 5.333500 3.560432 - 16 H 5.941645 1.090807 3.983626 4.691138 2.357842 - 17 H 5.881479 1.092488 4.587074 4.747838 2.835245 - 18 O 5.232980 3.241208 5.203292 5.802931 5.107330 - 19 O 4.044209 3.839138 4.749945 4.499374 4.634124 - 20 C 5.882849 4.019788 6.189251 6.442379 5.870740 - 21 C 5.426449 3.794876 5.786664 5.640354 5.221705 - 22 C 6.215038 3.994643 6.032790 6.917549 6.053620 - 23 C 4.048013 4.602737 4.988400 4.205558 4.778043 - 24 H 6.008491 5.013272 6.720673 6.959336 6.705029 - 25 H 6.913598 4.263663 6.987862 7.278201 6.398835 - 26 H 6.081974 4.804915 6.704575 6.364509 6.119829 - 27 H 5.781023 3.135023 5.678547 5.502876 4.669865 - 28 H 7.126094 4.045007 6.704976 7.558013 6.375742 - 29 H 6.538926 5.028088 6.733353 7.577404 6.976554 - 30 H 5.976063 3.912093 5.547043 6.673944 5.782949 - 31 H 4.546611 4.254360 4.979437 4.041424 4.281131 - 32 H 3.155277 4.985017 4.472217 3.562949 4.699894 - 33 H 4.845645 5.526443 6.045858 5.206310 5.843357 - 34 O 3.230803 5.219610 4.621510 5.119115 5.809754 - 35 O 3.714986 3.956150 3.402170 4.719829 4.594388 - 36 C 4.047861 5.794250 5.122062 6.000536 6.519003 - 37 C 3.809619 5.354685 4.223879 5.463173 5.824929 - 38 C 3.985780 6.224866 5.805148 5.979968 6.862672 - 39 C 4.335108 3.954196 3.142962 4.795746 4.309080 - 40 H 5.016457 5.848135 5.857732 6.775832 6.974236 - 41 H 4.353594 6.847467 5.787610 6.592763 7.398197 - 42 H 4.835416 5.943511 5.003375 6.398314 6.563829 - 43 H 3.217516 5.805913 3.834994 5.040724 5.795962 - 44 H 4.082172 7.145872 6.216016 6.368950 7.550757 - 45 H 5.013676 6.500672 6.613433 6.882597 7.491912 - 46 H 3.855658 6.034886 5.729816 5.594702 6.551823 - 47 H 5.312876 4.632783 4.189461 5.876476 5.253924 - 48 H 3.924209 4.596181 2.673385 4.410465 4.341472 - 49 H 4.631857 3.033832 2.948769 4.529012 3.507867 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.619747 0.000000 - 13 H 4.679448 1.784073 0.000000 - 14 H 4.154579 1.774801 1.786324 0.000000 - 15 H 3.675600 6.095237 6.198406 6.578372 0.000000 - 16 H 3.194527 6.058704 6.548399 6.461565 1.784262 - 17 H 2.558120 6.303563 6.321566 6.324251 1.784137 - 18 O 4.515691 5.620981 5.082368 6.094363 2.603446 - 19 O 3.260780 4.867645 3.862905 4.552036 3.938874 - 20 C 4.902592 6.468704 5.600872 6.618996 3.493327 - 21 C 3.917642 6.184930 5.249534 5.956922 3.671002 - 22 C 5.752858 6.418576 6.030074 7.171366 3.080979 - 23 C 3.114050 5.037743 3.940663 4.208524 4.965315 - 24 H 5.673086 6.608481 5.533639 6.768892 4.478914 - 25 H 5.516645 7.470240 6.676984 7.640373 3.601843 - 26 H 4.660211 6.930546 5.799251 6.512946 4.701557 - 27 H 3.433804 6.498642 5.797937 6.246245 3.144660 - 28 H 6.122694 7.350649 7.004333 8.039839 3.013571 - 29 H 6.550893 6.757516 6.178509 7.520388 4.154009 - 30 H 5.776249 6.001303 5.892639 6.980304 3.032095 - 31 H 2.516377 5.489984 4.667052 4.590575 4.785819 - 32 H 3.159200 4.201994 3.065699 3.195935 5.425273 - 33 H 4.143351 5.872827 4.558739 4.951803 5.794751 - 34 O 5.134497 3.589003 2.592574 4.194763 5.029443 - 35 O 4.759745 3.498919 3.813462 4.758939 3.716281 - 36 C 6.164390 4.038806 3.487617 5.097411 5.434988 - 37 C 5.878914 3.455911 3.628901 4.892413 5.079978 - 38 C 5.894209 4.542115 3.091794 4.751551 6.023657 - 39 C 5.000769 3.868475 4.715455 5.273088 3.820617 - 40 H 6.604131 5.056347 4.469195 6.064163 5.300763 - 41 H 7.012200 4.283611 3.636482 5.336135 6.521345 - 42 H 6.787590 4.360107 4.671528 5.904188 5.544306 - 43 H 5.912163 2.645337 3.128426 4.243398 5.715558 - 44 H 6.635615 4.550319 3.050341 4.777072 6.987227 - 45 H 6.523677 5.523152 4.161913 5.811742 6.133505 - 46 H 5.357847 4.629318 3.024938 4.443416 5.964558 - 47 H 6.011613 4.779126 5.599340 6.280760 4.303856 - 48 H 5.139942 3.243218 4.436084 4.781303 4.664629 - 49 H 4.368900 4.313000 5.135062 5.470006 2.998550 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786308 0.000000 - 18 O 4.205919 3.592436 0.000000 - 19 O 4.866360 3.716390 2.626333 0.000000 - 20 C 5.076724 3.990948 1.430953 2.366882 0.000000 - 21 C 4.880446 3.465568 2.372568 1.428664 1.505262 - 22 C 4.771270 4.510918 1.429771 4.031564 2.379774 - 23 C 5.534403 4.278266 4.042852 1.431450 3.664140 - 24 H 6.063692 5.039269 2.064790 2.723438 1.094066 - 25 H 5.264000 4.131263 2.074408 3.312246 1.092175 - 26 H 5.877407 4.340990 3.315443 2.072088 2.136340 - 27 H 4.176604 2.575902 2.735874 2.064367 2.162813 - 28 H 4.759307 4.447181 2.068938 4.606563 2.666051 - 29 H 5.838324 5.493813 2.075442 4.385291 2.616236 - 30 H 4.507680 4.655104 2.039776 4.515375 3.297377 - 31 H 5.105408 3.736245 4.430205 2.079610 4.086283 - 32 H 5.821448 4.825440 4.523676 2.040524 4.393475 - 33 H 6.499253 5.116714 4.593005 2.068841 3.906182 - 34 O 6.035441 5.698246 3.110215 3.051288 3.685317 - 35 O 4.406024 4.844794 3.084172 4.172571 4.394737 - 36 C 6.486794 6.455940 3.590644 4.332671 4.422089 - 37 C 5.826403 6.195915 3.949564 4.871801 5.105906 - 38 C 7.140960 6.518295 3.792958 3.233432 3.853449 - 39 C 4.039842 4.987995 4.077242 5.236154 5.466323 - 40 H 6.581805 6.489760 3.239322 4.518948 4.018844 - 41 H 7.525616 7.493875 4.621907 5.115128 5.320321 - 42 H 6.318339 6.858502 4.520064 5.820730 5.734397 - 43 H 6.197809 6.634789 4.784985 5.246249 5.889262 - 44 H 8.010104 7.482048 4.826233 4.190318 4.940411 - 45 H 7.459139 6.771151 3.656126 3.596582 3.538026 - 46 H 6.995727 6.162909 3.881332 2.583082 3.687951 - 47 H 4.647167 5.698788 4.517838 6.062177 5.942346 - 48 H 4.590644 5.588292 4.938692 5.684692 6.268089 - 49 H 2.986121 4.102176 3.903117 5.045036 5.263855 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667692 0.000000 - 23 C 2.388386 5.457886 0.000000 - 24 H 2.158651 2.716956 3.947486 0.000000 - 25 H 2.138366 2.554808 4.502280 1.780541 0.000000 - 26 H 1.092099 4.496073 2.547978 2.422409 2.548075 - 27 H 1.093810 3.978137 2.750384 3.071093 2.430594 - 28 H 3.940351 1.091406 5.992692 3.177020 2.376939 - 29 H 4.046131 1.092986 5.804443 2.497501 2.824872 - 30 H 4.407427 1.086749 5.906839 3.647070 3.572938 - 31 H 2.661888 5.856445 1.092873 4.593501 4.759235 - 32 H 3.302599 5.897311 1.086243 4.578540 5.333257 - 33 H 2.646551 5.957400 1.090280 3.987732 4.673595 - 34 O 3.993494 3.776774 3.982878 3.413535 4.719603 - 35 O 4.862266 3.299516 5.241355 4.660856 5.157114 - 36 C 5.079136 3.720761 5.378217 4.102920 5.317162 - 37 C 5.674211 3.999510 5.880851 5.076230 5.938909 - 38 C 4.079128 4.497945 3.949836 3.245562 4.878554 - 39 C 5.866730 4.136361 6.206230 5.890569 6.095569 - 40 H 4.966578 3.035663 5.728729 3.621160 4.773646 - 41 H 5.935995 4.717079 6.019256 4.851793 6.228165 - 42 H 6.485348 4.225837 6.906351 5.682731 6.451930 - 43 H 6.244833 5.014330 6.040687 5.867537 6.792145 - 44 H 5.128954 5.437007 4.706186 4.289665 5.955393 - 45 H 4.078508 4.135594 4.490565 2.701814 4.439480 - 46 H 3.528310 4.857736 3.029442 3.184036 4.733137 - 47 H 6.556864 4.221173 7.136591 6.313800 6.464492 - 48 H 6.507154 5.136980 6.471025 6.647554 6.984304 - 49 H 5.542022 4.080795 5.979725 5.873510 5.790669 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779610 0.000000 - 28 H 4.705954 4.045774 0.000000 - 29 H 4.699187 4.581218 1.785381 0.000000 - 30 H 5.334978 4.632252 1.784423 1.786438 0.000000 - 31 H 2.859397 2.575181 6.250149 6.357455 6.280503 - 32 H 3.555960 3.689973 6.564561 6.216073 6.193210 - 33 H 2.338613 3.176018 6.456570 6.156170 6.539216 - 34 O 4.626274 4.759214 4.822642 3.692916 3.793288 - 35 O 5.847540 5.141046 4.208052 3.760797 2.613584 - 36 C 5.771866 5.791192 4.810827 3.482531 3.467352 - 37 C 6.538733 6.157196 5.021216 4.093877 3.363385 - 38 C 4.383583 5.042885 5.473624 4.164195 4.781850 - 39 C 6.914994 5.926060 4.838379 4.767114 3.241182 - 40 H 5.632051 5.696964 4.091924 2.577953 2.894724 - 41 H 6.521787 6.722329 5.799250 4.331717 4.480625 - 42 H 7.361989 6.942612 5.177570 4.244215 3.438478 - 43 H 7.086140 6.706427 6.029750 5.146381 4.386231 - 44 H 5.377848 6.084473 6.448999 5.035236 5.614570 - 45 H 4.291185 5.104546 5.048040 3.582181 4.574163 - 46 H 3.691412 4.495023 5.737570 4.664719 5.253605 - 47 H 7.600533 6.635986 4.851538 4.773054 3.185252 - 48 H 7.527141 6.580040 5.887121 5.708414 4.281805 - 49 H 6.624860 5.408794 4.599224 4.908126 3.274724 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783018 0.000000 - 33 H 1.785395 1.783382 0.000000 - 34 O 4.848498 3.737277 4.470444 0.000000 - 35 O 5.684491 5.062626 6.079343 2.628298 0.000000 - 36 C 6.189623 5.140462 5.879310 1.434498 2.372345 - 37 C 6.512081 5.559336 6.592879 2.389132 1.423494 - 38 C 4.978986 3.763759 4.083671 1.430740 4.044239 - 39 C 6.462201 5.999647 7.144661 4.015655 1.422902 - 40 H 6.520286 5.685313 6.152203 2.064240 2.754262 - 41 H 6.910423 5.666999 6.422540 2.077088 3.309660 - 42 H 7.518055 6.633119 7.602610 3.330086 2.074987 - 43 H 6.661858 5.530986 6.788328 2.775116 2.050510 - 44 H 5.757705 4.327790 4.788962 2.066985 4.596032 - 45 H 5.493385 4.529183 4.495930 2.079054 4.433759 - 46 H 4.102787 2.878213 3.049391 2.037230 4.517224 - 47 H 7.422148 6.982378 8.030754 4.616316 2.063136 - 48 H 6.726854 6.090505 7.438963 4.320572 2.051652 - 49 H 6.061929 5.889120 6.966919 4.494177 2.032723 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.513659 0.000000 - 38 C 2.392746 3.684706 0.000000 - 39 C 3.668827 2.366439 5.442801 0.000000 - 40 H 1.094274 2.171520 2.739619 4.017909 0.000000 - 41 H 1.091483 2.141562 2.557378 4.487733 1.776824 - 42 H 2.147072 1.091895 4.517827 2.578364 2.435189 - 43 H 2.183548 1.100005 4.003488 2.652202 3.091497 - 44 H 2.673023 3.940338 1.090125 5.939476 3.197543 - 45 H 2.643053 4.084119 1.091546 5.856068 2.540934 - 46 H 3.305290 4.418166 1.086266 5.867492 3.665176 - 47 H 3.962912 2.643006 6.008684 1.090782 4.119599 - 48 H 4.014081 2.594719 5.735908 1.088826 4.591090 - 49 H 4.402871 3.284740 5.885019 1.087527 4.660892 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.560496 0.000000 - 43 H 2.441951 1.777379 0.000000 - 44 H 2.378327 4.716103 4.047232 0.000000 - 45 H 2.832791 4.743634 4.621622 1.785781 0.000000 - 46 H 3.574176 5.349416 4.653760 1.783820 1.782079 - 47 H 4.716626 2.383397 3.085744 6.474184 6.282385 - 48 H 4.656549 2.871550 2.406373 6.079177 6.304170 - 49 H 5.323373 3.583999 3.601471 6.512356 6.279508 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.562879 0.000000 - 48 H 6.136657 1.788144 0.000000 - 49 H 6.151421 1.784437 1.790555 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3656093 0.3644847 0.3190569 - Leave Link 202 at Wed May 18 23:19:02 2022, MaxMem= 6039797760 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2041.9136568885 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2894 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.33D-09 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 203 - GePol: Fraction of low-weight points (<1% of avg) = 7.01% - GePol: Cavity surface area = 368.285 Ang**2 - GePol: Cavity volume = 455.802 Ang**3 - Leave Link 301 at Wed May 18 23:19:02 2022, MaxMem= 6039797760 cpu: 2.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51028 LenP2D= 108359. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 23:19:04 2022, MaxMem= 6039797760 cpu: 41.2 elap: 1.6 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 23:19:04 2022, MaxMem= 6039797760 cpu: 4.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.023156 -0.010551 -0.019177 - Rot= 1.000000 -0.000092 0.000028 -0.000131 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.031705 -0.069375 0.056902 - Rot= 1.000000 0.000395 0.000009 -0.000213 Ang= 0.05 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.43D-01 - Max alpha theta= 1.219 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 23:19:06 2022, MaxMem= 6039797760 cpu: 37.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25125708. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.40D-14 for 699. - Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-14 for 677 454. - Iteration 1 A^-1*A deviation from unit magnitude is 2.91D-14 for 624. - Iteration 1 A^-1*A deviation from orthogonality is 2.54D-10 for 2894 2868. - Iteration 2 A*A^-1 deviation from unit magnitude is 3.87D-13 for 699. - Iteration 2 A*A^-1 deviation from orthogonality is 3.48D-13 for 699 454. - Iteration 2 A^-1*A deviation from unit magnitude is 2.58D-14 for 454. - Iteration 2 A^-1*A deviation from orthogonality is 2.94D-14 for 699 624. - E= -1126.64582723918 - DIIS: error= 4.18D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64582723918 IErMin= 1 ErrMin= 4.18D-04 - ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 3.23D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 31.468 Goal= None Shift= 0.000 - RMSDP=4.12D-05 MaxDP=2.93D-03 OVMax= 2.46D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.12D-05 CP: 1.00D+00 - E= -1126.64620459168 Delta-E= -0.000377352492 Rises=F Damp=F - DIIS: error= 8.08D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64620459168 IErMin= 2 ErrMin= 8.08D-05 - ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 3.23D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.885D-01 0.109D+01 - Coeff: -0.885D-01 0.109D+01 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.65D-06 MaxDP=5.26D-04 DE=-3.77D-04 OVMax= 8.11D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 6.84D-06 CP: 1.00D+00 1.13D+00 - E= -1126.64623001662 Delta-E= -0.000025424943 Rises=F Damp=F - DIIS: error= 3.39D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64623001662 IErMin= 3 ErrMin= 3.39D-05 - ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 1.40D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.601D-01 0.349D+00 0.711D+00 - Coeff: -0.601D-01 0.349D+00 0.711D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.45D-06 MaxDP=1.82D-04 DE=-2.54D-05 OVMax= 2.20D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.14D-06 CP: 1.00D+00 1.16D+00 1.02D+00 - E= -1126.64623342921 Delta-E= -0.000003412590 Rises=F Damp=F - DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64623342921 IErMin= 4 ErrMin= 1.70D-05 - ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 4.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-01-0.297D-01 0.261D+00 0.779D+00 - Coeff: -0.101D-01-0.297D-01 0.261D+00 0.779D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.16D-06 MaxDP=7.50D-05 DE=-3.41D-06 OVMax= 1.05D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 8.07D-07 CP: 1.00D+00 1.17D+00 1.13D+00 1.10D+00 - E= -1126.64623406575 Delta-E= -0.000000636536 Rises=F Damp=F - DIIS: error= 5.66D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64623406575 IErMin= 5 ErrMin= 5.66D-06 - ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 6.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.329D-02-0.488D-01 0.365D-02 0.253D+00 0.789D+00 - Coeff: 0.329D-02-0.488D-01 0.365D-02 0.253D+00 0.789D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.63D-07 MaxDP=2.40D-05 DE=-6.37D-07 OVMax= 4.20D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.60D-07 CP: 1.00D+00 1.17D+00 1.17D+00 1.21D+00 1.07D+00 - E= -1126.64623412745 Delta-E= -0.000000061708 Rises=F Damp=F - DIIS: error= 9.78D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64623412745 IErMin= 6 ErrMin= 9.78D-07 - ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 5.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-02-0.119D-01-0.135D-01 0.223D-01 0.209D+00 0.793D+00 - Coeff: 0.150D-02-0.119D-01-0.135D-01 0.223D-01 0.209D+00 0.793D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.43D-07 MaxDP=9.16D-06 DE=-6.17D-08 OVMax= 1.15D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.19D-08 CP: 1.00D+00 1.17D+00 1.18D+00 1.24D+00 1.16D+00 - CP: 1.18D+00 - E= -1126.64623413135 Delta-E= -0.000000003900 Rises=F Damp=F - DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64623413135 IErMin= 7 ErrMin= 3.27D-07 - ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.720D-04 0.305D-02-0.252D-02-0.238D-01-0.548D-01 0.130D+00 - Coeff-Com: 0.948D+00 - Coeff: -0.720D-04 0.305D-02-0.252D-02-0.238D-01-0.548D-01 0.130D+00 - Coeff: 0.948D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=6.50D-08 MaxDP=3.45D-06 DE=-3.90D-09 OVMax= 5.00D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.99D-08 CP: 1.00D+00 1.17D+00 1.18D+00 1.26D+00 1.21D+00 - CP: 1.33D+00 1.17D+00 - E= -1126.64623413176 Delta-E= -0.000000000403 Rises=F Damp=F - DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64623413176 IErMin= 8 ErrMin= 1.46D-07 - ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 2.34D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.100D-03 0.156D-02-0.142D-03-0.816D-02-0.266D-01-0.337D-02 - Coeff-Com: 0.282D+00 0.755D+00 - Coeff: -0.100D-03 0.156D-02-0.142D-03-0.816D-02-0.266D-01-0.337D-02 - Coeff: 0.282D+00 0.755D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.22D-08 MaxDP=7.01D-07 DE=-4.03D-10 OVMax= 1.12D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 5.95D-09 CP: 1.00D+00 1.17D+00 1.18D+00 1.26D+00 1.21D+00 - CP: 1.36D+00 1.24D+00 1.10D+00 - E= -1126.64623413182 Delta-E= -0.000000000060 Rises=F Damp=F - DIIS: error= 7.54D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64623413182 IErMin= 9 ErrMin= 7.54D-08 - ErrMax= 7.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 2.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.290D-04 0.192D-03 0.316D-03 0.199D-03-0.298D-02-0.215D-01 - Coeff-Com: -0.231D-01 0.315D+00 0.732D+00 - Coeff: -0.290D-04 0.192D-03 0.316D-03 0.199D-03-0.298D-02-0.215D-01 - Coeff: -0.231D-01 0.315D+00 0.732D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.98D-09 MaxDP=2.68D-07 DE=-6.03D-11 OVMax= 4.51D-07 - - Error on total polarization charges = 0.06577 - SCF Done: E(RwB97X) = -1126.64623413 A.U. after 9 cycles - NFock= 9 Conv=0.50D-08 -V/T= 2.0042 - KE= 1.121896691086D+03 PE=-6.685329910194D+03 EE= 2.394873328087D+03 - Leave Link 502 at Wed May 18 23:25:24 2022, MaxMem= 6039797760 cpu: 10553.6 elap: 378.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51028 LenP2D= 108359. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 200 - Leave Link 701 at Wed May 18 23:25:29 2022, MaxMem= 6039797760 cpu: 133.9 elap: 4.8 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 23:25:29 2022, MaxMem= 6039797760 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 23:28:43 2022, MaxMem= 6039797760 cpu: 5407.9 elap: 193.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45035111D+02 1.59157237D+02 8.85656025D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000235988 -0.000303458 -0.001106096 - 2 8 0.000860640 -0.000408709 0.003663749 - 3 8 -0.000465990 0.000224808 0.001072696 - 4 6 0.002940381 0.001515534 -0.010002827 - 5 6 -0.000664353 0.000266544 -0.000143001 - 6 6 -0.000345961 0.001937167 0.003375787 - 7 6 0.000526854 -0.000813520 -0.000122636 - 8 1 -0.008128094 -0.003331747 0.005598733 - 9 1 0.000309662 0.000503193 -0.000293216 - 10 1 -0.000171303 0.000260105 0.000034721 - 11 1 -0.000041027 0.000020046 -0.000050604 - 12 1 0.184227109 0.143710272 0.208305253 - 13 1 0.000681464 -0.000055419 0.000375212 - 14 1 -0.000452814 -0.000255867 0.000920904 - 15 1 0.000646106 -0.000235924 0.000061355 - 16 1 0.000024495 0.000080717 0.000056293 - 17 1 -0.000298405 0.000149898 -0.000022832 - 18 8 -0.000110159 -0.000093209 0.000917905 - 19 8 -0.000863775 0.000192612 -0.000409031 - 20 6 0.000564925 0.000657881 0.000225393 - 21 6 -0.000613189 -0.000720856 -0.000020618 - 22 6 0.000200810 -0.000528563 -0.000497947 - 23 6 0.000522604 -0.000043124 0.000210067 - 24 1 -0.000157583 -0.000204824 -0.000032084 - 25 1 -0.000054930 -0.000058481 -0.000079134 - 26 1 0.000077432 0.000047747 0.000348746 - 27 1 0.000572660 0.000329792 0.000226156 - 28 1 -0.000007995 0.000028641 -0.000232682 - 29 1 0.000323510 0.000061665 -0.000108428 - 30 1 0.000106448 0.000112885 -0.000431100 - 31 1 -0.000091889 -0.000269363 0.000075580 - 32 1 -0.000191432 0.000209396 -0.000387783 - 33 1 0.000056509 -0.000215067 0.000160311 - 34 8 0.001878292 0.000004901 -0.002638139 - 35 8 0.002519224 -0.006336851 0.004303082 - 36 6 -0.000874606 0.002458077 -0.001220483 - 37 6 -0.007017039 0.001238573 -0.000705746 - 38 6 0.000399497 0.000361002 -0.000258678 - 39 6 0.000966412 0.001269704 0.000186491 - 40 1 0.000260068 0.000428551 -0.000316356 - 41 1 -0.000460183 -0.000109916 0.000201795 - 42 1 0.000690265 -0.000756084 0.000457800 - 43 1 0.328005568 0.056995987 -0.586146024 - 44 1 -0.000519942 -0.000228579 -0.000190776 - 45 1 0.000230277 -0.000556192 -0.000050115 - 46 1 -0.000364466 0.000298300 0.000628044 - 47 1 0.000304765 0.000342213 -0.000422531 - 48 1 -0.505635266 -0.198758786 0.375125003 - 49 1 -0.000129591 0.000578329 -0.000642209 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.586146024 RMS 0.082010538 - Leave Link 716 at Wed May 18 23:28:43 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.962750262 RMS 0.114347569 - Search for a local minimum. - Step number 29 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11435D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 10 9 - 12 11 13 14 17 - 18 19 16 21 20 - 24 23 25 26 22 - 28 27 29 - DE= -9.24D-04 DEPred=-8.58D-03 R= 1.08D-01 - Trust test= 1.08D-01 RLast= 7.27D-02 DXMaxT set to 5.00D-02 - ITU= 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 - ITU= 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -25.51493 -0.01603 -0.00000 0.00000 0.00000 - Eigenvalues --- 0.00005 0.00041 0.00065 0.00110 0.00237 - Eigenvalues --- 0.00282 0.00341 0.00407 0.00434 0.00479 - Eigenvalues --- 0.00650 0.00749 0.00889 0.01042 0.01260 - Eigenvalues --- 0.01635 0.01757 0.02135 0.02541 0.02857 - Eigenvalues --- 0.03161 0.03329 0.03508 0.03808 0.03945 - Eigenvalues --- 0.04156 0.04320 0.04523 0.04688 0.04757 - Eigenvalues --- 0.05071 0.05196 0.05259 0.05423 0.05524 - Eigenvalues --- 0.05880 0.06038 0.06165 0.06227 0.06264 - Eigenvalues --- 0.06317 0.06338 0.06373 0.06381 0.06470 - Eigenvalues --- 0.06548 0.06571 0.06913 0.07139 0.07415 - Eigenvalues --- 0.07652 0.08064 0.08241 0.08333 0.08552 - Eigenvalues --- 0.08733 0.08873 0.09023 0.09774 0.10697 - Eigenvalues --- 0.10870 0.11583 0.11767 0.12161 0.12272 - Eigenvalues --- 0.12954 0.13351 0.13444 0.13496 0.13589 - Eigenvalues --- 0.13965 0.15094 0.16455 0.17537 0.17739 - Eigenvalues --- 0.18159 0.18318 0.18422 0.18712 0.19046 - Eigenvalues --- 0.19081 0.19229 0.19461 0.19725 0.19947 - Eigenvalues --- 0.21088 0.22502 0.23024 0.24188 0.24676 - Eigenvalues --- 0.27695 0.27944 0.28063 0.28915 0.30261 - Eigenvalues --- 0.30610 0.31529 0.31980 0.32423 0.32994 - Eigenvalues --- 0.33734 0.33970 0.34002 0.34041 0.34125 - Eigenvalues --- 0.34223 0.34293 0.34346 0.34401 0.34438 - Eigenvalues --- 0.34496 0.34551 0.34588 0.34647 0.34789 - Eigenvalues --- 0.34974 0.35073 0.35216 0.35346 0.35539 - Eigenvalues --- 0.35641 0.35686 0.35787 0.35960 0.36040 - Eigenvalues --- 0.36259 0.36765 0.37524 0.37689 0.37745 - Eigenvalues --- 0.38185 0.48594 1.84854 4.73821 7.50365 - Eigenvalues --- 90.56335 - Eigenvalue 1 is -2.55D+01 should be greater than 0.000000 Eigenvector: - A98 R40 R45 A14 A89 - 1 -0.38995 -0.26390 0.25601 -0.24023 0.22433 - R1 D132 A15 A76 A78 - 1 -0.20514 0.20206 0.17355 0.16020 -0.15148 - Eigenvalue 2 is -1.60D-02 should be greater than 0.000000 Eigenvector: - R12 R6 A14 A7 D53 - 1 0.27159 -0.23851 0.21909 -0.18379 -0.17559 - A13 D8 A4 D7 A78 - 1 -0.16579 0.15414 -0.15354 0.15158 0.14181 - Eigenvalue 3 is -1.74D-06 should be greater than 0.000000 Eigenvector: - D2 D4 D6 D59 D53 - 1 -0.27347 -0.25173 -0.21259 -0.20661 0.19687 - D52 D8 A103 A31 R2 - 1 0.19535 -0.18992 0.18631 -0.18125 -0.17175 - RFO step: Lambda=-2.55478285D+01 EMin=-2.55149310D+01 - Quartic linear search produced a step of -0.32467. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.126 - Iteration 1 RMS(Cart)= 0.01344500 RMS(Int)= 0.00004329 - Iteration 2 RMS(Cart)= 0.00007269 RMS(Int)= 0.00000582 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 - ITry= 1 IFail=0 DXMaxC= 7.59D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95164 0.04442 0.00433 -0.00509 -0.00075 3.95089 - R2 3.93997 0.05905 0.00139 -0.00691 -0.00551 3.93446 - R3 3.97455 0.01294 0.00014 -0.00002 0.00011 3.97467 - R4 3.96609 -0.01537 -0.00198 0.00119 -0.00079 3.96529 - R5 3.93579 0.14336 0.00188 -0.00530 -0.00342 3.93237 - R6 3.96407 -0.17840 0.00176 -0.01672 -0.01496 3.94911 - R7 2.70278 -0.03616 -0.00021 -0.00056 -0.00077 2.70200 - R8 2.70701 -0.26150 -0.00037 -0.00107 -0.00144 2.70557 - R9 2.70074 -0.04553 0.00041 -0.00501 -0.00460 2.69614 - R10 2.70219 -0.00791 0.00075 -0.00103 -0.00028 2.70191 - R11 2.84684 -0.10138 0.00015 0.00047 0.00062 2.84746 - R12 2.09654 -0.00367 -0.00473 0.01722 0.01250 2.10904 - R13 2.06392 -0.00167 0.00013 -0.00008 0.00005 2.06397 - R14 2.06363 0.00250 -0.00003 0.00006 0.00004 2.06367 - R15 2.06846 -0.00696 -0.00021 0.00037 0.00016 2.06862 - R16 2.04670 -0.08557 0.00294 -0.00966 -0.00673 2.03998 - R17 2.05383 0.00311 0.00013 0.00015 0.00028 2.05411 - R18 2.06086 -0.00146 0.00002 -0.00010 -0.00007 2.06079 - R19 2.05381 -0.00072 0.00039 -0.00033 0.00007 2.05387 - R20 2.06133 0.00502 0.00001 0.00003 0.00004 2.06137 - R21 2.06450 -0.00583 -0.00009 0.00004 -0.00004 2.06446 - R22 2.70411 0.01442 0.00018 -0.00040 -0.00023 2.70388 - R23 2.70188 -0.00554 0.00091 -0.00145 -0.00054 2.70134 - R24 2.69978 -0.00587 0.00050 -0.00080 -0.00030 2.69948 - R25 2.70505 0.00757 0.00003 -0.00032 -0.00028 2.70476 - R26 2.84453 -0.00476 0.00036 -0.00015 0.00021 2.84474 - R27 2.06748 -0.00568 0.00023 -0.00024 -0.00002 2.06747 - R28 2.06391 0.00204 -0.00009 0.00017 0.00008 2.06399 - R29 2.06377 -0.00235 0.00011 -0.00012 -0.00001 2.06376 - R30 2.06700 0.00785 0.00056 -0.00070 -0.00014 2.06686 - R31 2.06246 0.00189 -0.00020 0.00016 -0.00003 2.06242 - R32 2.06544 -0.00125 -0.00006 0.00006 0.00000 2.06544 - R33 2.05366 -0.00220 0.00019 -0.00077 -0.00058 2.05308 - R34 2.06523 0.00566 -0.00011 0.00012 0.00001 2.06524 - R35 2.05270 0.00106 0.00041 -0.00036 0.00005 2.05275 - R36 2.06033 -0.00432 0.00014 -0.00008 0.00006 2.06039 - R37 2.71081 0.26165 -0.00069 0.00597 0.00529 2.71610 - R38 2.70371 0.01589 0.00077 -0.00106 -0.00028 2.70342 - R39 2.69001 0.01028 0.00245 -0.00734 -0.00489 2.68512 - R40 2.68890 -0.59538 0.00262 -0.01002 -0.00739 2.68150 - R41 2.86040 0.15101 -0.00183 0.00755 0.00572 2.86612 - R42 2.06788 0.00380 0.00001 -0.00011 -0.00010 2.06778 - R43 2.06260 0.00051 0.00020 -0.00017 0.00003 2.06263 - R44 2.06338 0.00009 0.00022 -0.00034 -0.00013 2.06326 - R45 2.07871 0.04617 -0.00259 0.00516 0.00257 2.08128 - R46 2.06004 -0.00383 0.00046 -0.00054 -0.00007 2.05996 - R47 2.06272 0.00294 0.00046 -0.00050 -0.00004 2.06268 - R48 2.05274 0.00673 0.00052 -0.00058 -0.00006 2.05269 - R49 2.06128 0.00380 0.00001 -0.00003 -0.00002 2.06126 - R50 2.05758 -0.02867 0.00208 -0.00684 -0.00476 2.05283 - R51 2.05513 -0.00707 -0.00010 0.00037 0.00027 2.05540 - A1 1.36691 -0.08164 -0.00188 0.00546 0.00357 1.37047 - A2 1.62327 -0.03707 0.00044 0.00581 0.00625 1.62952 - A3 1.63842 0.16954 0.00112 -0.00239 -0.00127 1.63715 - A4 1.68286 0.02108 0.00062 -0.01071 -0.01009 1.67276 - A5 1.63032 -0.05578 -0.00015 0.00003 -0.00013 1.63019 - A6 1.68511 -0.02117 -0.00003 0.00444 0.00440 1.68952 - A7 1.62294 0.04015 0.00198 -0.01210 -0.01011 1.61283 - A8 1.35031 0.00378 0.00068 -0.00102 -0.00035 1.34996 - A9 1.67509 -0.00844 0.00062 -0.00270 -0.00208 1.67300 - A10 1.64886 0.03503 -0.00120 0.00430 0.00310 1.65197 - A11 1.63579 0.12312 -0.00061 0.00236 0.00175 1.63754 - A12 1.35978 -0.15917 -0.00115 0.00418 0.00304 1.36282 - A13 1.97762 0.05047 0.00182 -0.00985 -0.00801 1.96961 - A14 2.20356 0.21399 -0.00121 0.01042 0.00919 2.21275 - A15 1.96867 -0.27287 -0.00125 0.00006 -0.00119 1.96749 - A16 1.96928 0.05882 0.00130 -0.00071 0.00060 1.96988 - A17 2.23473 -0.00132 -0.00194 0.00095 -0.00099 2.23374 - A18 1.97487 -0.05753 0.00090 0.00064 0.00154 1.97641 - A19 1.89286 0.00481 -0.00098 0.00734 0.00636 1.89922 - A20 1.89688 -0.02769 0.00021 -0.00488 -0.00468 1.89220 - A21 1.91360 0.01720 0.00123 -0.00296 -0.00173 1.91187 - A22 1.93293 0.01979 0.00203 -0.00357 -0.00153 1.93140 - A23 1.92005 -0.01169 -0.00063 -0.00210 -0.00274 1.91731 - A24 1.90728 -0.00241 -0.00181 0.00608 0.00427 1.91155 - A25 1.87970 -0.01433 0.00058 -0.00420 -0.00362 1.87608 - A26 1.91681 0.02119 0.00050 -0.00193 -0.00143 1.91539 - A27 1.90533 -0.00840 -0.00063 0.00415 0.00352 1.90885 - A28 1.90986 -0.00349 0.00081 0.00044 0.00125 1.91111 - A29 1.95302 0.00499 -0.00106 0.00182 0.00076 1.95378 - A30 1.89900 0.00053 -0.00017 -0.00036 -0.00054 1.89846 - A31 1.89855 -0.39233 0.00157 -0.00643 -0.00486 1.89369 - A32 1.88683 0.08769 -0.00233 0.00246 0.00013 1.88696 - A33 1.91272 0.04384 0.00053 0.00057 0.00110 1.91382 - A34 1.93049 0.17697 -0.00110 0.00291 0.00181 1.93230 - A35 1.91069 0.06701 0.00241 -0.00086 0.00156 1.91225 - A36 1.92420 0.01030 -0.00111 0.00127 0.00016 1.92436 - A37 1.86989 0.00081 0.00096 -0.00138 -0.00042 1.86947 - A38 1.91099 -0.01094 0.00004 0.00000 0.00004 1.91104 - A39 1.92730 0.00396 -0.00112 0.00146 0.00034 1.92765 - A40 1.92058 -0.00061 -0.00008 0.00006 -0.00002 1.92056 - A41 1.91817 0.00448 0.00064 -0.00068 -0.00004 1.91813 - A42 1.91644 0.00218 -0.00042 0.00050 0.00008 1.91653 - A43 1.98858 -0.00668 -0.00048 0.00078 0.00030 1.98888 - A44 2.23521 0.01723 -0.00097 0.00013 -0.00084 2.23437 - A45 1.96497 -0.00685 0.00136 -0.00117 0.00019 1.96516 - A46 1.97506 0.00070 -0.00012 0.00062 0.00050 1.97556 - A47 2.22134 -0.01131 0.00004 -0.00102 -0.00098 2.22035 - A48 1.97651 0.00138 -0.00005 0.00081 0.00076 1.97727 - A49 1.88116 -0.00926 0.00015 -0.00074 -0.00060 1.88056 - A50 1.90219 0.00852 0.00020 0.00002 0.00022 1.90241 - A51 1.91770 0.00157 0.00039 -0.00029 0.00010 1.91780 - A52 1.94273 0.00629 -0.00040 0.00083 0.00043 1.94316 - A53 1.91643 -0.00800 -0.00004 0.00016 0.00012 1.91655 - A54 1.90349 0.00094 -0.00029 0.00001 -0.00028 1.90322 - A55 1.87669 0.01438 0.00023 -0.00036 -0.00013 1.87656 - A56 1.91731 -0.00377 0.00023 -0.00030 -0.00007 1.91724 - 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D147 0.83494 -0.07304 -0.00223 0.00536 0.00313 0.83806 - Item Value Threshold Converged? - Maximum Force 0.962750 0.000015 NO - RMS Force 0.114348 0.000010 NO - Maximum Displacement 0.075865 0.000060 NO - RMS Displacement 0.013444 0.000040 NO - Predicted change in Energy=-2.307144D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 23:28:43 2022, MaxMem= 6039797760 cpu: 2.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364813 42.095942 23.446720 - 2 8 0 37.085348 43.727261 23.176755 - 3 8 0 39.551559 43.668963 24.119085 - 4 6 0 37.747363 44.984514 23.336413 - 5 6 0 38.799892 44.847229 24.405905 - 6 6 0 35.965726 43.800632 22.287428 - 7 6 0 40.783164 43.595638 24.841625 - 8 1 0 38.211402 45.265008 22.360929 - 9 1 0 37.020282 45.745943 23.627096 - 10 1 0 39.457539 45.718774 24.384124 - 11 1 0 38.359708 44.762912 25.404616 - 12 1 0 36.319559 44.111777 21.316175 - 13 1 0 35.511812 42.814432 22.233426 - 14 1 0 35.245389 44.527744 22.663805 - 15 1 0 41.256710 42.655292 24.571864 - 16 1 0 41.422981 44.431756 24.556224 - 17 1 0 40.596523 43.622763 25.917686 - 18 8 0 39.689144 40.626287 24.160962 - 19 8 0 37.536160 41.596308 25.308639 - 20 6 0 39.212345 39.925445 25.313684 - 21 6 0 38.448840 40.905761 26.163499 - 22 6 0 40.651690 39.873201 23.419481 - 23 6 0 36.519598 42.307261 26.022617 - 24 1 0 38.573887 39.098478 24.988944 - 25 1 0 40.055855 39.523629 25.879341 - 26 1 0 37.897321 40.368555 26.938038 - 27 1 0 39.114384 41.631977 26.638810 - 28 1 0 41.540646 39.712146 24.031810 - 29 1 0 40.227358 38.909318 23.127094 - 30 1 0 40.908356 40.451215 22.536091 - 31 1 0 36.971241 43.061792 26.671528 - 32 1 0 35.880663 42.788287 25.287529 - 33 1 0 35.937929 41.606555 26.622162 - 34 8 0 37.140117 40.784232 22.393266 - 35 8 0 39.203521 42.164578 21.533860 - 36 6 0 37.740715 40.336369 21.166676 - 37 6 0 38.441074 41.518219 20.523976 - 38 6 0 36.187087 39.862090 22.929901 - 39 6 0 40.040942 43.188995 21.021191 - 40 1 0 38.437112 39.523279 21.393021 - 41 1 0 36.969761 39.960643 20.491526 - 42 1 0 39.088658 41.175507 19.714487 - 43 1 0 37.731255 42.252731 20.112082 - 44 1 0 35.354646 39.755563 22.234214 - 45 1 0 36.654445 38.890597 23.100793 - 46 1 0 35.835845 40.272958 23.872093 - 47 1 0 40.768511 42.757324 20.332654 - 48 1 0 39.422159 43.919817 20.508282 - 49 1 0 40.553563 43.642204 21.866679 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.090721 0.000000 - 3 O 2.082026 2.640754 0.000000 - 4 C 2.955886 1.429839 2.366088 0.000000 - 5 C 2.945999 2.388473 1.426737 1.506811 0.000000 - 6 C 3.163154 1.431726 4.028709 2.382473 3.689961 - 7 C 3.169111 4.057457 1.429787 3.662065 2.385308 - 8 H 3.353424 2.073218 2.726626 1.116055 2.168591 - 9 H 3.893945 2.069327 3.311081 1.092207 2.140384 - 10 H 3.898421 3.324327 2.069012 2.135775 1.092046 - 11 H 3.308491 2.767658 2.066355 2.168302 1.094666 - 12 H 3.575734 2.048424 4.300954 2.623291 4.029811 - 13 H 3.182440 2.049181 4.539327 3.305076 4.434344 - 14 H 4.032049 2.071071 4.625845 2.630763 3.971332 - 15 H 3.153076 4.527219 2.034718 4.389434 3.296677 - 16 H 4.004923 4.605899 2.067647 3.911987 2.660039 - 17 H 3.662974 4.455555 2.080637 4.078608 2.648146 - 18 O 2.103302 4.167068 3.046073 4.841956 4.320545 - 19 O 2.098343 3.047806 3.126143 3.926095 3.602836 - 20 C 2.985787 4.852256 3.944117 5.625829 5.021766 - 21 C 2.967235 4.329043 3.609835 5.012057 4.329843 - 22 C 3.189221 5.256567 4.013421 5.879417 5.398439 - 23 C 3.175645 3.230387 3.830202 3.986324 3.776894 - 24 H 3.377419 5.188970 4.754138 6.169231 5.782659 - 25 H 3.923527 5.813640 4.531734 6.451115 5.664730 - 26 H 3.923228 5.107588 4.644964 5.856728 5.223490 - 27 H 3.311579 4.526923 3.269472 4.900416 3.927163 - 28 H 4.013817 6.058213 4.429502 6.532261 5.832731 - 29 H 3.704836 5.752154 4.908663 6.565227 6.239536 - 30 H 3.162907 5.075266 3.834146 5.584192 5.221759 - 31 H 3.643391 3.559398 3.679900 3.927113 3.415376 - 32 H 3.168426 2.605437 3.951750 3.480637 3.679457 - 33 H 4.026500 4.205329 4.855640 5.047852 4.858456 - 34 O 2.080920 3.046027 4.137049 4.347488 4.828407 - 35 O 2.089778 3.102860 3.011261 3.649882 3.950718 - 36 C 2.946896 3.996007 4.806460 5.129626 5.653523 - 37 C 2.980270 3.708787 4.334015 4.517327 5.126444 - 38 C 3.162228 3.975847 5.217864 5.370190 5.818672 - 39 C 3.144418 3.697530 3.172824 3.720840 3.968153 - 40 H 3.292644 4.762609 5.085284 5.837604 6.128093 - 41 H 3.903696 4.627227 5.794523 5.825576 6.523072 - 42 H 3.911613 4.744682 5.082527 5.424570 5.964423 - 43 H 3.397910 3.461742 4.623342 4.226017 5.129360 - 44 H 4.001081 4.433746 6.039993 5.855072 6.520048 - 45 H 3.649556 4.856415 5.680050 6.195629 6.464342 - 46 H 3.146410 3.738578 5.039880 5.112692 5.476722 - 47 H 3.989060 4.753460 4.080333 4.807316 4.983427 - 48 H 3.616478 3.552255 3.621819 3.454975 4.054476 - 49 H 3.110962 3.708376 2.465373 3.440447 3.312872 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456523 0.000000 - 8 H 2.681951 3.943932 0.000000 - 9 H 2.586703 4.500908 1.803675 0.000000 - 10 H 4.502017 2.544463 2.419106 2.552264 0.000000 - 11 H 4.046479 2.748204 3.088385 2.433102 1.777726 - 12 H 1.079510 5.711301 2.449596 2.915796 4.673506 - 13 H 1.086989 5.932970 3.648201 3.579324 5.350651 - 14 H 1.090522 6.023177 3.071241 2.358428 4.703217 - 15 H 5.875794 1.086862 4.579601 5.328417 3.557694 - 16 H 5.943684 1.090831 3.978425 4.687656 2.355631 - 17 H 5.886823 1.092464 4.586533 4.748073 2.835906 - 18 O 5.239316 3.236854 5.190527 5.798164 5.102633 - 19 O 4.056232 3.841673 4.754398 4.507015 4.641244 - 20 C 5.892014 4.020028 6.183169 6.444216 5.872551 - 21 C 5.437836 3.798929 5.789555 5.648140 5.229603 - 22 C 6.218080 3.987019 6.012248 6.907918 6.043779 - 23 C 4.060611 4.607890 5.001842 4.220632 4.791093 - 24 H 6.017552 5.012689 6.712968 6.961114 6.706337 - 25 H 6.922698 4.264633 6.981738 7.280419 6.401053 - 26 H 6.094127 4.810104 6.709979 6.375565 6.130383 - 27 H 5.792377 3.141761 5.684589 5.511842 4.680093 - 28 H 7.130099 4.038699 6.686552 7.550112 6.367341 - 29 H 6.541521 5.020970 6.711623 7.568011 6.967169 - 30 H 5.975786 3.901097 5.520584 6.658946 5.767779 - 31 H 4.558210 4.261959 4.997341 4.059019 4.298075 - 32 H 3.167441 4.988503 4.486811 3.578197 4.711469 - 33 H 4.858463 5.532004 6.058965 5.222685 5.857202 - 34 O 3.238683 5.212509 4.607174 5.114223 5.803763 - 35 O 3.705112 3.935036 3.358721 4.687680 4.562985 - 36 C 4.050653 5.777939 5.093061 5.986333 6.501518 - 37 C 3.800858 5.333211 4.179184 5.433383 5.794705 - 38 C 3.996734 6.222378 5.797681 5.983311 6.863772 - 39 C 4.311014 3.913051 3.074402 4.738472 4.248466 - 40 H 5.020305 5.829317 5.827113 6.761661 6.955007 - 41 H 4.356474 6.832173 5.759569 6.580581 7.382237 - 42 H 4.823278 5.917426 4.949470 6.362042 6.525554 - 43 H 3.200815 5.786720 3.789680 5.006330 5.765748 - 44 H 4.091312 7.142379 6.207342 6.371744 7.550876 - 45 H 5.024374 6.497248 6.603380 6.885245 7.491880 - 46 H 3.869434 6.037894 5.731270 5.605041 6.560164 - 47 H 5.289270 4.586262 4.115968 5.816736 5.186834 - 48 H 3.889280 4.553601 2.589937 4.339442 4.273131 - 49 H 4.609814 2.984156 2.891971 4.473127 3.442520 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.615358 0.000000 - 13 H 4.686527 1.782389 0.000000 - 14 H 4.155277 1.772844 1.786518 0.000000 - 15 H 3.678064 6.090674 6.204633 6.578962 0.000000 - 16 H 3.195790 6.053529 6.553857 6.461664 1.784297 - 17 H 2.562523 6.301226 6.330992 6.327824 1.784120 - 18 O 4.519484 5.620992 5.094455 6.099984 2.596721 - 19 O 3.273351 4.873137 3.877982 4.564657 3.937864 - 20 C 4.912876 6.470986 5.614996 6.628707 3.490241 - 21 C 3.932107 6.189420 5.264469 5.968980 3.671280 - 22 C 5.753540 6.415355 6.039529 7.173835 3.071493 - 23 C 3.130200 5.044491 3.953584 4.223242 4.966491 - 24 H 5.683702 6.610929 5.547746 6.779535 4.474641 - 25 H 5.527420 7.472181 6.691069 7.649930 3.599842 - 26 H 4.677132 6.935876 5.814322 6.526918 4.702492 - 27 H 3.448989 6.503145 5.812412 6.257416 3.147855 - 28 H 6.124802 7.347868 7.014642 8.043113 3.005725 - 29 H 6.552846 6.753954 6.187482 7.523388 4.144786 - 30 H 5.771895 5.995412 5.899075 6.978796 3.020543 - 31 H 2.535097 5.496086 4.678448 4.603197 4.789475 - 32 H 3.171517 4.209026 3.076407 3.211418 5.425103 - 33 H 4.160532 5.880074 4.571821 4.968053 5.795947 - 34 O 5.136685 3.592492 2.607420 4.204411 5.019312 - 35 O 4.737733 3.486575 3.813190 4.746381 3.699440 - 36 C 6.159348 4.036798 3.499537 5.102516 5.416173 - 37 C 5.861339 3.443101 3.630835 4.883494 5.060251 - 38 C 5.904452 4.547691 3.107635 4.767172 6.016568 - 39 C 4.951583 3.845417 4.703492 5.242877 3.790806 - 40 H 6.599443 5.054132 4.482784 6.070145 5.278701 - 41 H 7.009436 4.281906 3.647457 5.343282 6.502939 - 42 H 6.765975 4.342234 4.671719 5.891238 5.521261 - 43 H 5.891255 2.626552 3.121143 4.226879 5.699171 - 44 H 6.644952 4.555267 3.062904 4.792724 6.979068 - 45 H 6.534494 5.527904 4.177848 5.826991 6.125179 - 46 H 5.373844 4.637157 3.041269 4.462265 5.962463 - 47 H 5.962341 4.753423 5.590088 6.250882 4.268448 - 48 H 5.080718 3.211801 4.414614 4.739331 4.634361 - 49 H 4.311147 4.295386 5.122399 5.440249 2.964193 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786360 0.000000 - 18 O 4.200477 3.590025 0.000000 - 19 O 4.869627 3.720655 2.625536 0.000000 - 20 C 5.076168 3.993860 1.430833 2.366729 0.000000 - 21 C 4.884822 3.472041 2.372049 1.428505 1.505372 - 22 C 4.761040 4.505917 1.429486 4.030452 2.379590 - 23 C 5.541385 4.285192 4.041962 1.431299 3.664222 - 24 H 6.062048 5.042099 2.064837 2.723644 1.094056 - 25 H 5.263970 4.134814 2.074406 3.312184 1.092215 - 26 H 5.883274 4.349330 3.314997 2.071897 2.136390 - 27 H 4.183962 2.584566 2.735231 2.064320 2.162824 - 28 H 4.750112 4.443064 2.068911 4.606112 2.666398 - 29 H 5.828314 5.490013 2.075221 4.384244 2.616092 - 30 H 4.493382 4.646627 2.038954 4.513310 3.296651 - 31 H 5.115594 3.745081 4.429630 2.079482 4.086926 - 32 H 5.826928 4.830402 4.521938 2.040081 4.392796 - 33 H 6.506585 5.124829 4.592390 2.068766 3.906411 - 34 O 6.027083 5.694342 3.106000 3.052166 3.682456 - 35 O 4.381869 4.825421 3.082829 4.165570 4.393274 - 36 C 6.466862 6.444231 3.584157 4.334183 4.419528 - 37 C 5.799955 6.177958 3.947264 4.870109 5.106181 - 38 C 7.137321 6.520172 3.789975 3.238194 3.852093 - 39 C 3.993863 4.946968 4.068095 5.214671 5.455531 - 40 H 6.558537 6.476219 3.231983 4.521198 4.016755 - 41 H 7.506250 7.483831 4.615505 5.118670 5.318235 - 42 H 6.284476 6.836841 4.520328 5.820812 5.738376 - 43 H 6.174738 6.617536 4.782477 5.241484 5.887831 - 44 H 8.005198 7.483346 4.822696 4.195168 4.939012 - 45 H 7.453969 6.772611 3.653215 3.601788 3.537040 - 46 H 6.998551 6.170064 3.880232 2.589593 3.687777 - 47 H 4.590272 5.654304 4.512460 6.046195 5.937326 - 48 H 4.544359 5.543377 4.925514 5.656775 6.252272 - 49 H 2.934780 4.051282 3.886735 5.013731 5.243568 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667202 0.000000 - 23 C 2.388729 5.456661 0.000000 - 24 H 2.159048 2.716740 3.947768 0.000000 - 25 H 2.138582 2.555021 4.502694 1.780390 0.000000 - 26 H 1.092096 4.495794 2.548470 2.422768 2.548334 - 27 H 1.093737 3.977522 2.751112 3.071288 2.430698 - 28 H 3.940569 1.091388 5.992400 3.177161 2.377712 - 29 H 4.045821 1.092986 5.803236 2.497245 2.825182 - 30 H 4.406123 1.086442 5.904402 3.646386 3.572743 - 31 H 2.662680 5.855650 1.092879 4.594281 4.760358 - 32 H 3.302539 5.894916 1.086268 4.577914 5.332960 - 33 H 2.646914 5.956612 1.090313 3.988248 4.674150 - 34 O 3.992766 3.770178 3.984577 3.411012 4.716287 - 35 O 4.856719 3.301995 5.231896 4.662082 5.155996 - 36 C 5.078769 3.709910 5.381051 4.103204 5.313156 - 37 C 5.672688 3.997106 5.877900 5.080228 5.938505 - 38 C 4.081780 4.491380 3.956553 3.243389 4.876589 - 39 C 5.847331 4.137548 6.179934 5.884525 6.085783 - 40 H 4.966776 3.022142 5.732415 3.623510 4.769423 - 41 H 5.937356 4.705015 6.025133 4.852145 6.224428 - 42 H 6.486285 4.226825 6.904596 5.692006 6.455199 - 43 H 6.240906 5.012983 6.033698 5.868826 6.790658 - 44 H 5.131888 5.429307 4.713838 4.287634 5.953327 - 45 H 4.081777 4.128564 4.497648 2.700479 4.437415 - 46 H 3.532523 4.853558 3.038200 3.181765 4.732760 - 47 H 6.542776 4.226147 7.115581 6.315422 6.459907 - 48 H 6.481772 5.134387 6.436854 6.636354 6.969671 - 49 H 5.511864 4.077525 5.943633 5.857738 5.771640 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779611 0.000000 - 28 H 4.706469 4.045855 0.000000 - 29 H 4.699121 4.580800 1.785432 0.000000 - 30 H 5.333882 4.630857 1.784149 1.786195 0.000000 - 31 H 2.860450 2.576530 6.250416 6.356756 6.278362 - 32 H 3.556149 3.690524 6.563146 6.213505 6.189509 - 33 H 2.339153 3.176601 6.456713 6.155468 6.537272 - 34 O 4.626132 4.758261 4.816518 3.685764 3.785620 - 35 O 5.842687 5.133432 4.209077 3.766080 2.616590 - 36 C 5.773576 5.788766 4.799804 3.473199 3.452888 - 37 C 6.538928 6.152843 5.017384 4.095534 3.357765 - 38 C 4.387091 5.045550 5.467840 4.155773 4.774153 - 39 C 6.896308 5.902580 4.837501 4.773386 3.246963 - 40 H 5.634987 5.694173 4.078087 2.566893 2.876581 - 41 H 6.525663 6.721746 5.786912 4.320121 4.464688 - 42 H 7.365470 6.939400 5.176190 4.251840 3.434727 - 43 H 7.083175 6.700489 6.027462 5.147741 4.383521 - 44 H 5.382091 6.087448 6.442036 5.025603 5.605244 - 45 H 4.295759 5.107253 5.041497 3.573058 4.566199 - 46 H 3.695786 4.500053 5.734524 4.658317 5.248528 - 47 H 7.588218 6.615901 4.853149 4.786324 3.192621 - 48 H 7.501890 6.550748 5.882833 5.710659 4.283922 - 49 H 6.594777 5.374522 4.594287 4.908693 3.279695 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783149 0.000000 - 33 H 1.785465 1.783541 0.000000 - 34 O 4.849673 3.738880 4.472699 0.000000 - 35 O 5.673068 5.051775 6.071762 2.627084 0.000000 - 36 C 6.190591 5.143260 5.884364 1.437296 2.370015 - 37 C 6.506568 5.555197 6.592527 2.392796 1.420905 - 38 C 4.985254 3.770269 4.091213 1.430590 4.043421 - 39 C 6.431606 5.972448 7.121075 4.010020 1.418990 - 40 H 6.521695 5.688841 6.158724 2.067048 2.753848 - 41 H 6.914445 5.673037 6.431050 2.079407 3.306580 - 42 H 7.512786 6.629562 7.604530 3.335531 2.074024 - 43 H 6.652709 5.522387 6.783414 2.776641 2.048607 - 44 H 5.764919 4.335532 4.797966 2.066728 4.594311 - 45 H 5.499944 4.535696 4.504427 2.079020 4.435315 - 46 H 4.111394 2.886581 3.058068 2.037022 4.515175 - 47 H 7.395491 6.960087 8.013533 4.615675 2.059961 - 48 H 6.687960 6.055060 7.407467 4.311934 2.044621 - 49 H 6.021336 5.853835 6.932717 4.482958 2.028980 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516686 0.000000 - 38 C 2.397429 3.689403 0.000000 - 39 C 3.667381 2.366071 5.437248 0.000000 - 40 H 1.094220 2.176015 2.745799 4.018458 0.000000 - 41 H 1.091498 2.142863 2.562804 4.487199 1.776823 - 42 H 2.151733 1.091828 4.525822 2.582335 2.443736 - 43 H 2.187396 1.101366 4.004962 2.652871 3.096603 - 44 H 2.677742 3.944352 1.090086 5.934750 3.203617 - 45 H 2.647838 4.091018 1.091525 5.854001 2.548465 - 46 H 3.309355 4.421288 1.086236 5.857795 3.670751 - 47 H 3.965371 2.643662 6.009785 1.090770 4.125390 - 48 H 4.012709 2.594310 5.726698 1.086310 4.591582 - 49 H 4.396665 3.282799 5.872463 1.087671 4.655025 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563086 0.000000 - 43 H 2.444896 1.777931 0.000000 - 44 H 2.384873 4.723147 4.048156 0.000000 - 45 H 2.837727 4.755342 4.625565 1.785666 0.000000 - 46 H 3.579321 5.355472 4.652931 1.783787 1.782114 - 47 H 4.719870 2.388762 3.086777 6.475835 6.288061 - 48 H 4.657209 2.876207 2.407345 6.071616 6.298762 - 49 H 5.318701 3.586429 3.602037 6.501523 6.269284 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559794 0.000000 - 48 H 6.121802 1.787428 0.000000 - 49 H 6.134360 1.783942 1.789521 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3671157 0.3645757 0.3197027 - Leave Link 202 at Wed May 18 23:28:43 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.6729437007 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2877 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.80D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 193 - GePol: Fraction of low-weight points (<1% of avg) = 6.71% - GePol: Cavity surface area = 367.285 Ang**2 - GePol: Cavity volume = 455.243 Ang**3 - Leave Link 301 at Wed May 18 23:28:43 2022, MaxMem= 6039797760 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 23:28:45 2022, MaxMem= 6039797760 cpu: 37.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 23:28:45 2022, MaxMem= 6039797760 cpu: 4.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.004658 -0.017524 0.019577 - Rot= 1.000000 0.000118 -0.000003 -0.000039 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87207371971 - Leave Link 401 at Wed May 18 23:28:49 2022, MaxMem= 6039797760 cpu: 110.7 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24831387. - Iteration 1 A*A^-1 deviation from unit magnitude is 5.46D-14 for 451. - Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-14 for 618 451. - Iteration 1 A^-1*A deviation from unit magnitude is 3.25D-14 for 451. - Iteration 1 A^-1*A deviation from orthogonality is 8.90D-10 for 2603 2174. - Iteration 2 A*A^-1 deviation from unit magnitude is 5.72D-13 for 691. - Iteration 2 A*A^-1 deviation from orthogonality is 5.70D-13 for 691 451. - Iteration 2 A^-1*A deviation from unit magnitude is 1.51D-14 for 691. - Iteration 2 A^-1*A deviation from orthogonality is 1.58D-14 for 618 451. - E= -1126.64611565047 - DIIS: error= 3.38D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64611565047 IErMin= 1 ErrMin= 3.38D-04 - ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.697 Goal= None Shift= 0.000 - RMSDP=3.39D-05 MaxDP=2.91D-03 OVMax= 2.21D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.39D-05 CP: 1.00D+00 - E= -1126.64644633952 Delta-E= -0.000330689046 Rises=F Damp=F - DIIS: error= 7.52D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64644633952 IErMin= 2 ErrMin= 7.52D-05 - ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.03D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D+00 0.111D+01 - Coeff: -0.107D+00 0.111D+01 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=7.07D-06 MaxDP=4.33D-04 DE=-3.31D-04 OVMax= 7.45D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 4.92D-06 CP: 1.00D+00 1.15D+00 - E= -1126.64646781822 Delta-E= -0.000021478701 Rises=F Damp=F - DIIS: error= 4.75D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64646781822 IErMin= 3 ErrMin= 4.75D-05 - ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 1.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.634D-01 0.399D+00 0.664D+00 - Coeff: -0.634D-01 0.399D+00 0.664D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=2.18D-04 DE=-2.15D-05 OVMax= 2.71D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.81D-06 CP: 1.00D+00 1.17D+00 1.01D+00 - E= -1126.64647080652 Delta-E= -0.000002988297 Rises=F Damp=F - DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64647080652 IErMin= 4 ErrMin= 1.68D-05 - ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 3.86D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-03-0.915D-01 0.222D+00 0.869D+00 - Coeff: 0.122D-03-0.915D-01 0.222D+00 0.869D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.08D-06 MaxDP=7.22D-05 DE=-2.99D-06 OVMax= 1.27D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.69D-07 CP: 1.00D+00 1.18D+00 1.16D+00 1.11D+00 - E= -1126.64647134485 Delta-E= -0.000000538328 Rises=F Damp=F - DIIS: error= 4.04D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64647134485 IErMin= 5 ErrMin= 4.04D-06 - ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 5.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.368D-02-0.548D-01 0.366D-01 0.293D+00 0.722D+00 - Coeff: 0.368D-02-0.548D-01 0.366D-01 0.293D+00 0.722D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.73D-07 MaxDP=1.50D-05 DE=-5.38D-07 OVMax= 2.58D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.02D-07 CP: 1.00D+00 1.18D+00 1.19D+00 1.16D+00 1.08D+00 - E= -1126.64647137773 Delta-E= -0.000000032882 Rises=F Damp=F - DIIS: error= 9.06D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64647137773 IErMin= 6 ErrMin= 9.06D-07 - ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.16D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.803D-03-0.405D-02-0.110D-01-0.140D-01 0.141D+00 0.887D+00 - Coeff: 0.803D-03-0.405D-02-0.110D-01-0.140D-01 0.141D+00 0.887D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.31D-07 MaxDP=6.03D-06 DE=-3.29D-08 OVMax= 1.16D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.08D-08 CP: 1.00D+00 1.18D+00 1.20D+00 1.19D+00 1.21D+00 - CP: 1.22D+00 - E= -1126.64647138047 Delta-E= -0.000000002744 Rises=F Damp=F - DIIS: error= 3.03D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64647138047 IErMin= 7 ErrMin= 3.03D-07 - ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.71D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.176D-03 0.419D-02-0.526D-02-0.287D-01-0.440D-01 0.149D+00 - Coeff-Com: 0.925D+00 - Coeff: -0.176D-03 0.419D-02-0.526D-02-0.287D-01-0.440D-01 0.149D+00 - Coeff: 0.925D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.65D-08 MaxDP=2.74D-06 DE=-2.74D-09 OVMax= 4.62D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.59D-08 CP: 1.00D+00 1.18D+00 1.20D+00 1.20D+00 1.25D+00 - CP: 1.36D+00 1.15D+00 - E= -1126.64647138070 Delta-E= -0.000000000232 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64647138070 IErMin= 8 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-03 0.168D-02-0.121D-02-0.904D-02-0.233D-01 0.192D-03 - Coeff-Com: 0.323D+00 0.709D+00 - Coeff: -0.105D-03 0.168D-02-0.121D-02-0.904D-02-0.233D-01 0.192D-03 - Coeff: 0.323D+00 0.709D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=9.36D-09 MaxDP=5.41D-07 DE=-2.32D-10 OVMax= 1.03D-06 - - Error on total polarization charges = 0.07061 - SCF Done: E(RwB97X) = -1126.64647138 A.U. after 8 cycles - NFock= 8 Conv=0.94D-08 -V/T= 2.0042 - KE= 1.121911687088D+03 PE=-6.688795834494D+03 EE= 2.396564732325D+03 - Leave Link 502 at Wed May 18 23:34:25 2022, MaxMem= 6039797760 cpu: 9366.6 elap: 336.2 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Wed May 18 23:34:30 2022, MaxMem= 6039797760 cpu: 134.1 elap: 4.8 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 23:34:30 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 23:37:47 2022, MaxMem= 6039797760 cpu: 5513.0 elap: 197.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45035110D+02 1.59162952D+02 8.85577677D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000838771 -0.000649600 -0.000934817 - 2 8 0.001583881 -0.000558375 0.005715788 - 3 8 0.000138073 -0.001101488 0.002027670 - 4 6 0.003958756 0.003229435 -0.013034519 - 5 6 -0.001565088 0.000612422 -0.000491103 - 6 6 -0.001450023 0.001107674 0.005001538 - 7 6 0.000602434 -0.000938968 0.000204504 - 8 1 -0.012032104 -0.001033605 0.010363887 - 9 1 0.000472166 0.000741908 -0.000849560 - 10 1 -0.000492870 0.000502507 -0.000043066 - 11 1 -0.000024118 -0.000363701 0.000078582 - 12 1 -0.068101810 0.800134298 0.899125044 - 13 1 0.000801143 0.000023375 0.000474174 - 14 1 -0.000535141 -0.000231015 0.001080600 - 15 1 0.000689298 -0.000220888 0.000189926 - 16 1 0.000018311 0.000171483 -0.000008076 - 17 1 -0.000315977 0.000148072 -0.000021773 - 18 8 -0.000147830 -0.000171786 0.000998906 - 19 8 -0.000839712 0.000279873 -0.000585875 - 20 6 0.000605436 0.000741149 0.000268850 - 21 6 -0.000642876 -0.000851724 0.000015059 - 22 6 0.000149972 -0.000653224 -0.000458402 - 23 6 0.000540494 0.000011736 0.000158780 - 24 1 -0.000184676 -0.000201002 -0.000052467 - 25 1 -0.000061689 -0.000038567 -0.000072427 - 26 1 0.000069424 0.000054730 0.000365171 - 27 1 0.000607434 0.000427146 0.000235820 - 28 1 0.000016526 0.000030324 -0.000219195 - 29 1 0.000378736 0.000085641 -0.000078884 - 30 1 0.000156549 0.000253749 -0.000589405 - 31 1 -0.000104964 -0.000171858 0.000031068 - 32 1 -0.000200413 0.000207045 -0.000415829 - 33 1 0.000044565 -0.000192800 0.000148764 - 34 8 0.002737466 -0.000203188 -0.003951631 - 35 8 0.003064864 -0.008063812 0.006150787 - 36 6 -0.001542127 0.003708178 -0.001321153 - 37 6 -0.008748319 0.000486960 -0.000771643 - 38 6 0.000579686 0.000305730 -0.000682171 - 39 6 0.003069010 0.001569320 -0.000314785 - 40 1 0.000360902 0.000643137 -0.000272096 - 41 1 -0.000569800 -0.000188906 0.000347631 - 42 1 0.000803939 -0.000946095 0.000663945 - 43 1 0.610027795 -0.092876664 -0.963018823 - 44 1 -0.000591866 -0.000255141 -0.000163282 - 45 1 0.000205055 -0.000605049 -0.000011351 - 46 1 -0.000316198 0.000357998 0.000644056 - 47 1 0.000376449 0.000405640 -0.000740320 - 48 1 -0.533076569 -0.706263196 0.056506390 - 49 1 0.000324574 0.000541122 -0.001694284 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.963018823 RMS 0.155366682 - Leave Link 716 at Wed May 18 23:37:47 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 1.407262660 RMS 0.270912961 - Search for a local minimum. - Step number 30 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .27091D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 30 - DE= -2.37D-04 DEPred=-2.31D-02 R= 1.03D-02 - Trust test= 1.03D-02 RLast= 5.10D-02 DXMaxT set to 5.00D-02 - ITU= -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 - ITU= 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.00000 0.00000 0.00000 0.00004 0.00039 - Eigenvalues --- 0.00045 0.00099 0.00118 0.00248 0.00302 - Eigenvalues --- 0.00363 0.00433 0.00473 0.00571 0.00696 - Eigenvalues --- 0.00816 0.00903 0.00972 0.01391 0.01616 - Eigenvalues --- 0.01834 0.02428 0.02553 0.02874 0.03131 - Eigenvalues --- 0.03342 0.03532 0.03816 0.04063 0.04269 - Eigenvalues --- 0.04494 0.04574 0.04686 0.04809 0.05060 - Eigenvalues --- 0.05175 0.05326 0.05471 0.05488 0.05854 - Eigenvalues --- 0.06052 0.06169 0.06225 0.06266 0.06313 - Eigenvalues --- 0.06339 0.06370 0.06416 0.06478 0.06555 - Eigenvalues --- 0.06587 0.06920 0.07138 0.07437 0.07610 - Eigenvalues --- 0.07857 0.08124 0.08255 0.08346 0.08546 - Eigenvalues --- 0.08878 0.08958 0.09730 0.10709 0.10840 - Eigenvalues --- 0.11168 0.11768 0.12144 0.12224 0.12954 - Eigenvalues --- 0.13060 0.13414 0.13496 0.13580 0.13719 - Eigenvalues --- 0.15092 0.15958 0.17461 0.17671 0.18171 - Eigenvalues --- 0.18313 0.18540 0.18699 0.18926 0.19085 - Eigenvalues --- 0.19225 0.19481 0.19726 0.19928 0.21133 - Eigenvalues --- 0.21805 0.22682 0.23714 0.24747 0.27645 - Eigenvalues --- 0.27911 0.27967 0.28914 0.30166 0.30629 - Eigenvalues --- 0.31390 0.32000 0.32570 0.33184 0.33802 - Eigenvalues --- 0.33957 0.33980 0.34038 0.34131 0.34219 - Eigenvalues --- 0.34291 0.34347 0.34400 0.34427 0.34511 - Eigenvalues --- 0.34554 0.34591 0.34668 0.34735 0.35039 - Eigenvalues --- 0.35074 0.35200 0.35343 0.35509 0.35634 - Eigenvalues --- 0.35706 0.35786 0.35978 0.36049 0.36293 - Eigenvalues --- 0.36763 0.37563 0.37670 0.37809 0.38154 - Eigenvalues --- 0.75364 2.81447 5.54100 6.89297 14.36665 - Eigenvalues --- 237.63889 - Eigenvalue 1 is -2.71D-06 should be greater than 0.000000 Eigenvector: - D58 D60 D59 D6 D2 - 1 0.27963 0.27744 0.27564 0.20959 0.20626 - D8 D4 D134 D53 D135 - 1 0.19294 0.19031 -0.17519 -0.17344 -0.16645 - RFO step: Lambda=-7.90840018D-01 EMin=-2.70597587D-06 - Quartic linear search produced a step of -0.42667. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.075 - Iteration 1 RMS(Cart)= 0.01337921 RMS(Int)= 0.00005902 - Iteration 2 RMS(Cart)= 0.00009559 RMS(Int)= 0.00000568 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000568 - ITry= 1 IFail=0 DXMaxC= 8.40D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95089 0.86660 0.00032 0.00788 0.00820 3.95909 - R2 3.93446 0.14284 0.00235 -0.00176 0.00059 3.93505 - R3 3.97467 0.03372 -0.00005 -0.00075 -0.00080 3.97387 - R4 3.96529 -0.02457 0.00034 0.00046 0.00079 3.96609 - R5 3.93237 0.31267 0.00146 0.00007 0.00153 3.93390 - R6 3.94911 0.51717 0.00638 -0.01299 -0.00662 3.94249 - R7 2.70200 -0.06633 0.00033 -0.00163 -0.00130 2.70070 - R8 2.70557 -0.43194 0.00062 -0.00115 -0.00054 2.70503 - R9 2.69614 -0.18834 0.00196 -0.00433 -0.00236 2.69378 - R10 2.70191 -0.02911 0.00012 0.00057 0.00069 2.70259 - R11 2.84746 -0.39541 -0.00027 -0.00105 -0.00131 2.84614 - R12 2.10904 -0.01074 -0.00533 0.00338 -0.00195 2.10709 - R13 2.06397 0.00247 -0.00002 -0.00002 -0.00004 2.06393 - R14 2.06367 -0.00395 -0.00002 0.00005 0.00004 2.06371 - R15 2.06862 -0.00130 -0.00007 0.00027 0.00020 2.06882 - R16 2.03998 -0.59541 0.00287 0.00932 0.01219 2.05217 - R17 2.05411 0.01273 -0.00012 -0.00002 -0.00014 2.05397 - R18 2.06079 -0.00918 0.00003 0.00036 0.00039 2.06118 - R19 2.05387 -0.01518 -0.00003 0.00040 0.00037 2.05424 - R20 2.06137 0.00422 -0.00002 0.00003 0.00001 2.06139 - R21 2.06446 0.00374 0.00002 -0.00008 -0.00006 2.06440 - R22 2.70388 0.04171 0.00010 -0.00061 -0.00052 2.70336 - R23 2.70134 -0.01905 0.00023 0.00029 0.00052 2.70186 - R24 2.69948 -0.01518 0.00013 0.00120 0.00133 2.70082 - R25 2.70476 0.01068 0.00012 -0.00048 -0.00036 2.70440 - R26 2.84474 -0.02493 -0.00009 -0.00019 -0.00028 2.84446 - R27 2.06747 -0.01052 0.00001 0.00016 0.00017 2.06763 - R28 2.06399 0.00371 -0.00003 0.00002 -0.00001 2.06397 - R29 2.06376 0.00005 0.00000 0.00001 0.00002 2.06378 - R30 2.06686 0.00613 0.00006 0.00004 0.00010 2.06697 - R31 2.06242 0.01226 0.00001 -0.00024 -0.00022 2.06220 - R32 2.06544 -0.01409 -0.00000 0.00020 0.00020 2.06565 - R33 2.05308 -0.00279 0.00025 -0.00035 -0.00010 2.05298 - R34 2.06524 -0.00604 -0.00000 0.00004 0.00003 2.06528 - R35 2.05275 0.00860 -0.00002 0.00003 0.00001 2.05276 - R36 2.06039 0.00089 -0.00003 0.00011 0.00009 2.06048 - R37 2.71610 0.37080 -0.00226 0.00289 0.00063 2.71673 - R38 2.70342 0.00051 0.00012 -0.00000 0.00012 2.70354 - R39 2.68512 0.02682 0.00209 0.00502 0.00711 2.69223 - R40 2.68150 -0.83857 0.00315 -0.00449 -0.00133 2.68017 - R41 2.86612 0.00168 -0.00244 -0.00178 -0.00422 2.86190 - R42 2.06778 0.01486 0.00004 -0.00021 -0.00017 2.06761 - R43 2.06263 -0.00753 -0.00001 0.00015 0.00014 2.06277 - R44 2.06326 0.00717 0.00005 -0.00009 -0.00004 2.06322 - R45 2.08128 -0.10721 -0.00110 -0.01477 -0.01587 2.06541 - R46 2.05996 -0.00635 0.00003 0.00015 0.00018 2.06015 - R47 2.06268 0.01345 0.00002 0.00002 0.00003 2.06272 - R48 2.05269 -0.00526 0.00002 0.00025 0.00028 2.05297 - R49 2.06126 0.00155 0.00001 0.00002 0.00003 2.06129 - R50 2.05283 -0.20040 0.00203 0.00662 0.00865 2.06148 - R51 2.05540 0.00063 -0.00012 -0.00002 -0.00014 2.05526 - A1 1.37047 -0.23359 -0.00152 -0.00112 -0.00263 1.36784 - A2 1.62952 -0.52873 -0.00267 0.00622 0.00356 1.63308 - A3 1.63715 0.65535 0.00054 0.00724 0.00779 1.64494 - A4 1.67276 0.94340 0.00431 -0.00755 -0.00324 1.66952 - A5 1.63019 -0.18955 0.00006 -0.00149 -0.00143 1.62876 - A6 1.68952 -0.13001 -0.00188 0.00321 0.00133 1.69085 - A7 1.61283 0.40634 0.00431 -0.00384 0.00048 1.61331 - A8 1.34996 0.02477 0.00015 0.00029 0.00044 1.35040 - A9 1.67300 -0.14195 0.00089 -0.00522 -0.00433 1.66867 - A10 1.65197 -0.34874 -0.00132 0.00140 0.00008 1.65204 - A11 1.63754 0.08852 -0.00075 -0.00104 -0.00180 1.63574 - A12 1.36282 -0.36205 -0.00129 0.00036 -0.00093 1.36189 - A13 1.96961 -0.00957 0.00342 -0.00405 -0.00064 1.96897 - A14 2.21275 1.40726 -0.00392 0.01822 0.01431 2.22706 - A15 1.96749 -1.26311 0.00051 -0.01411 -0.01359 1.95389 - A16 1.96988 0.16896 -0.00026 0.00330 0.00304 1.97292 - A17 2.23374 0.10711 0.00042 -0.00364 -0.00321 2.23052 - A18 1.97641 -0.31198 -0.00066 0.00081 0.00016 1.97657 - A19 1.89922 0.00203 -0.00271 0.00436 0.00164 1.90086 - A20 1.89220 -0.09036 0.00200 -0.00330 -0.00131 1.89090 - A21 1.91187 0.06932 0.00074 -0.00078 -0.00004 1.91183 - A22 1.93140 0.19104 0.00065 -0.00030 0.00036 1.93176 - A23 1.91731 -0.16504 0.00117 -0.00239 -0.00122 1.91608 - A24 1.91155 -0.00565 -0.00182 0.00240 0.00058 1.91213 - A25 1.87608 0.24648 0.00155 -0.00283 -0.00128 1.87480 - A26 1.91539 0.01290 0.00061 -0.00006 0.00055 1.91594 - A27 1.90885 -0.14131 -0.00150 0.00163 0.00012 1.90898 - A28 1.91111 0.02381 -0.00053 0.00029 -0.00024 1.91087 - A29 1.95378 -0.17695 -0.00033 0.00145 0.00113 1.95491 - A30 1.89846 0.03746 0.00023 -0.00051 -0.00028 1.89818 - A31 1.89369 -0.45126 0.00207 -0.01000 -0.00793 1.88576 - A32 1.88696 0.23517 -0.00005 0.00274 0.00269 1.88965 - A33 1.91382 -0.06400 -0.00047 0.00025 -0.00023 1.91359 - A34 1.93230 0.48340 -0.00077 0.00605 0.00528 1.93758 - A35 1.91225 -0.21460 -0.00066 0.00062 -0.00005 1.91219 - A36 1.92436 0.00627 -0.00007 0.00016 0.00009 1.92445 - A37 1.86947 0.01645 0.00018 -0.00019 -0.00001 1.86946 - A38 1.91104 -0.01908 -0.00002 0.00028 0.00026 1.91130 - A39 1.92765 -0.02018 -0.00015 0.00028 0.00014 1.92778 - A40 1.92056 0.00974 0.00001 -0.00015 -0.00014 1.92042 - A41 1.91813 0.01014 0.00002 -0.00017 -0.00015 1.91798 - A42 1.91653 0.00308 -0.00004 -0.00006 -0.00009 1.91643 - A43 1.98888 -0.03784 -0.00013 0.00035 0.00022 1.98910 - A44 2.23437 0.07551 0.00036 -0.00118 -0.00082 2.23355 - A45 1.96516 -0.02949 -0.00008 0.00040 0.00031 1.96547 - A46 1.97556 -0.00691 -0.00021 -0.00081 -0.00103 1.97453 - A47 2.22035 -0.00340 0.00042 0.00135 0.00177 2.22213 - A48 1.97727 0.00056 -0.00033 -0.00036 -0.00068 1.97659 - A49 1.88056 0.01195 0.00025 -0.00001 0.00024 1.88080 - A50 1.90241 -0.00323 -0.00009 -0.00006 -0.00015 1.90226 - A51 1.91780 0.00265 -0.00004 -0.00016 -0.00021 1.91759 - A52 1.94316 -0.00239 -0.00018 -0.00021 -0.00040 1.94276 - A53 1.91655 -0.01435 -0.00005 0.00056 0.00051 1.91706 - A54 1.90322 0.00551 0.00012 -0.00012 -0.00000 1.90321 - A55 1.87656 0.04045 0.00006 0.00032 0.00038 1.87694 - A56 1.91724 -0.00927 0.00003 -0.00006 -0.00003 1.91721 - A57 1.90484 -0.02575 -0.00009 0.00017 0.00008 1.90492 - A58 1.91365 0.02403 0.00003 -0.00027 -0.00025 1.91340 - A59 1.94883 -0.03124 0.00002 -0.00032 -0.00030 1.94853 - A60 1.90255 0.00179 -0.00004 0.00017 0.00012 1.90268 - A61 1.91259 -0.02831 -0.00014 0.00058 0.00044 1.91303 - A62 1.91978 0.01440 -0.00002 0.00004 0.00003 1.91980 - A63 1.87607 -0.00059 0.00020 -0.00029 -0.00009 1.87598 - A64 1.91365 0.00429 -0.00004 -0.00002 -0.00006 1.91358 - A65 1.92014 -0.00056 0.00001 -0.00018 -0.00017 1.91997 - A66 1.92132 0.01049 -0.00001 -0.00014 -0.00014 1.92117 - A67 1.92369 0.01876 0.00000 -0.00014 -0.00014 1.92355 - A68 1.87565 -0.01156 0.00019 0.00000 0.00020 1.87584 - A69 1.91132 0.00111 -0.00002 -0.00033 -0.00035 1.91097 - A70 1.91681 -0.00300 -0.00007 0.00027 0.00020 1.91701 - A71 1.91524 -0.00049 -0.00003 0.00003 0.00001 1.91524 - A72 1.92080 -0.00496 -0.00008 0.00017 0.00009 1.92090 - A73 1.96332 0.00382 0.00213 -0.00146 0.00066 1.96398 - A74 2.22495 0.01051 -0.00104 -0.00051 -0.00155 2.22340 - A75 1.97974 -0.09736 -0.00134 0.00149 0.00016 1.97990 - A76 2.00454 0.71940 -0.00165 0.00310 0.00145 2.00599 - A77 2.20342 0.30365 0.00467 -0.01770 -0.01302 2.19041 - A78 1.96957 -0.97214 -0.00273 0.01381 0.01108 1.98066 - A79 1.88786 0.45065 0.00052 -0.00232 -0.00180 1.88606 - A80 1.89754 -0.37768 -0.00025 -0.00050 -0.00075 1.89678 - A81 1.91770 0.10684 0.00008 0.00185 0.00192 1.91962 - A82 1.95282 -0.08910 -0.00112 0.00341 0.00229 1.95511 - A83 1.90952 -0.14819 0.00080 -0.00222 -0.00142 1.90810 - A84 1.89831 0.06029 -0.00002 -0.00018 -0.00020 1.89811 - A85 1.87661 -0.66448 0.00136 -0.00215 -0.00079 1.87582 - A86 1.92993 0.24013 -0.00082 0.00025 -0.00057 1.92937 - A87 1.88416 0.21862 0.00041 0.00780 0.00821 1.89237 - A88 1.92140 0.16560 -0.00121 0.00332 0.00211 1.92351 - A89 1.96119 0.50793 -0.00007 -0.00847 -0.00854 1.95265 - A90 1.89054 -0.45411 0.00033 -0.00063 -0.00031 1.89023 - A91 1.90956 0.00967 0.00006 -0.00010 -0.00004 1.90952 - A92 1.92537 -0.01691 -0.00007 0.00004 -0.00002 1.92535 - A93 1.87231 0.00742 0.00003 -0.00003 0.00000 1.87232 - A94 1.91762 -0.00281 0.00004 0.00001 0.00006 1.91767 - A95 1.92154 0.00586 -0.00002 0.00001 -0.00001 1.92153 - A96 1.91697 -0.00297 -0.00005 0.00007 0.00002 1.91699 - A97 1.91347 0.18397 -0.00014 0.00172 0.00158 1.91505 - A98 1.89664 -1.30738 0.00105 -0.00491 -0.00387 1.89278 - A99 1.87351 0.25475 0.00029 -0.00031 -0.00003 1.87348 - A100 1.92639 0.32530 -0.00093 0.00422 0.00329 1.92968 - A101 1.91901 0.03989 0.00041 -0.00034 0.00007 1.91908 - A102 1.93389 0.48305 -0.00063 -0.00053 -0.00117 1.93272 - A103 3.00066 -0.42314 -0.00146 -0.00260 -0.00406 2.99659 - A104 3.00762 0.42177 -0.00098 0.00613 0.00515 3.01278 - A105 3.30228 0.41467 0.00164 -0.00133 0.00032 3.30260 - A106 2.96213 -0.54331 -0.00244 0.00587 0.00343 2.96556 - A107 2.96132 -0.05642 0.00234 -0.00186 0.00047 2.96180 - A108 3.27327 0.16747 0.00196 -0.00052 0.00144 3.27471 - D1 0.18892 0.08668 0.00025 -0.00227 -0.00202 0.18691 - D2 2.75426 -0.12226 0.00076 -0.00776 -0.00699 2.74727 - D3 1.86907 0.04991 -0.00119 -0.00026 -0.00147 1.86760 - D4 -1.84878 -0.15902 -0.00068 -0.00576 -0.00644 -1.85522 - D5 -2.77240 0.14309 -0.00210 -0.00041 -0.00249 -2.77489 - D6 -0.20706 -0.06584 -0.00159 -0.00590 -0.00746 -0.21452 - D7 -1.40420 -0.11756 -0.00315 0.00026 -0.00291 -1.40711 - D8 1.16114 -0.32649 -0.00264 -0.00523 -0.00788 1.15326 - D9 0.29679 -0.23250 -0.00041 0.00260 0.00219 0.29897 - D10 2.92807 -0.40134 -0.00176 0.00426 0.00250 2.93057 - D11 -2.66535 0.31081 0.00203 -0.00327 -0.00124 -2.66659 - D12 -0.03407 0.14198 0.00068 -0.00160 -0.00092 -0.03499 - D13 -1.31011 0.31057 0.00212 -0.00302 -0.00091 -1.31102 - D14 1.32117 0.14174 0.00077 -0.00136 -0.00059 1.32058 - D15 1.96315 0.64382 0.00308 -0.00436 -0.00128 1.96187 - D16 -1.68876 0.47499 0.00173 -0.00270 -0.00096 -1.68972 - D17 1.87786 -0.08310 -0.00222 0.00362 0.00139 1.87925 - D18 -1.75646 -0.07603 -0.00191 0.00274 0.00082 -1.75564 - D19 0.19860 0.00777 -0.00029 -0.00001 -0.00030 0.19829 - D20 2.84746 0.01484 0.00002 -0.00089 -0.00087 2.84659 - D21 -1.41790 -0.11684 0.00066 -0.00012 0.00055 -1.41735 - D22 1.23096 -0.10977 0.00098 -0.00100 -0.00002 1.23094 - D23 -2.78744 0.28733 0.00203 -0.00028 0.00175 -2.78568 - D24 -0.13858 0.29440 0.00235 -0.00116 0.00119 -0.13739 - D25 -2.68186 0.42153 0.00151 0.00229 0.00380 -2.67806 - D26 -0.06490 0.39998 0.00112 0.00249 0.00361 -0.06128 - D27 -1.30603 0.12326 -0.00038 0.00196 0.00159 -1.30444 - D28 1.31093 0.10171 -0.00076 0.00217 0.00140 1.31234 - D29 0.29926 -0.04073 0.00011 -0.00025 -0.00013 0.29913 - D30 2.91622 -0.06227 -0.00028 -0.00004 -0.00031 2.91591 - D31 1.95997 -0.20462 0.00120 -0.00536 -0.00416 1.95581 - D32 -1.70625 -0.22617 0.00081 -0.00515 -0.00434 -1.71059 - D33 1.97585 0.69205 0.00336 -0.00519 -0.00184 1.97401 - D34 -1.70170 0.48396 0.00257 -0.00581 -0.00324 -1.70494 - D35 -1.31780 0.24015 0.00078 0.00146 0.00224 -1.31556 - D36 1.28784 0.03206 -0.00001 0.00085 0.00084 1.28868 - D37 -2.67310 0.21375 0.00066 0.00151 0.00216 -2.67095 - D38 -0.06747 0.00566 -0.00013 0.00089 0.00075 -0.06671 - D39 0.31469 -0.12102 -0.00088 0.00401 0.00313 0.31783 - D40 2.92033 -0.32911 -0.00167 0.00339 0.00173 2.92206 - D41 -1.45087 -0.39400 0.00044 -0.01172 -0.01130 -1.46218 - D42 1.17546 -0.54109 0.00010 -0.00883 -0.00874 1.16671 - D43 -2.82449 -0.21930 0.00143 -0.01006 -0.00863 -2.83312 - D44 -0.19816 -0.36639 0.00108 -0.00717 -0.00607 -0.20423 - D45 1.82483 -0.04662 0.00108 -0.00831 -0.00723 1.81760 - D46 -1.83203 -0.19372 0.00074 -0.00541 -0.00467 -1.83670 - D47 0.16647 0.05020 -0.00002 -0.00270 -0.00273 0.16374 - D48 2.79280 -0.09689 -0.00037 0.00020 -0.00016 2.79263 - D49 -0.60897 0.05148 0.00053 0.00100 0.00154 -0.60743 - D50 1.49276 0.23011 0.00090 0.00124 0.00216 1.49492 - D51 -2.70531 0.20983 0.00032 0.00173 0.00206 -2.70325 - D52 3.02549 -0.62506 0.00179 -0.00495 -0.00318 3.02232 - D53 -1.15596 -0.44643 0.00216 -0.00470 -0.00256 -1.15852 - D54 0.92916 -0.46670 0.00157 -0.00422 -0.00266 0.92650 - D55 -1.50556 -0.73280 -0.00032 -0.00422 -0.00452 -1.51008 - D56 0.59099 -0.27548 -0.00009 -0.00111 -0.00118 0.58981 - D57 2.68963 -0.16336 -0.00049 0.00089 0.00042 2.69004 - D58 1.06036 -0.60068 0.00099 -0.00698 -0.00601 1.05435 - D59 -3.12628 -0.14337 0.00122 -0.00387 -0.00267 -3.12895 - D60 -1.02764 -0.03125 0.00083 -0.00188 -0.00107 -1.02871 - D61 -0.69440 0.17820 -0.00027 -0.00132 -0.00159 -0.69599 - D62 -2.77148 -0.00182 -0.00088 0.00001 -0.00086 -2.77234 - D63 1.43040 0.03055 -0.00061 -0.00032 -0.00093 1.42947 - D64 2.87952 0.21696 0.00056 -0.00122 -0.00067 2.87886 - D65 0.80244 0.03694 -0.00005 0.00012 0.00006 0.80250 - D66 -1.27886 0.06932 0.00022 -0.00022 -0.00000 -1.27887 - D67 0.48455 0.02669 0.00056 -0.00096 -0.00041 0.48415 - D68 2.56669 0.03733 0.00066 -0.00110 -0.00044 2.56625 - D69 -1.60395 0.01593 0.00051 -0.00081 -0.00030 -1.60425 - D70 3.11428 -0.02746 -0.00070 0.00129 0.00059 3.11487 - D71 -1.08678 -0.01682 -0.00059 0.00116 0.00056 -1.08621 - D72 1.02577 -0.03822 -0.00074 0.00145 0.00070 1.02648 - D73 0.84140 -0.14885 -0.00123 0.00084 -0.00040 0.84100 - D74 2.92122 0.02320 0.00010 -0.00071 -0.00062 2.92060 - D75 -1.25513 -0.02867 -0.00019 -0.00021 -0.00040 -1.25553 - D76 -1.23596 -0.15383 -0.00238 0.00235 -0.00003 -1.23599 - D77 0.84386 0.01823 -0.00105 0.00080 -0.00025 0.84361 - D78 2.95069 -0.03365 -0.00133 0.00131 -0.00003 2.95066 - D79 2.93437 -0.16213 -0.00130 0.00112 -0.00018 2.93418 - D80 -1.26900 0.00992 0.00003 -0.00043 -0.00040 -1.26940 - D81 0.83784 -0.04195 -0.00025 0.00007 -0.00018 0.83766 - D82 -0.62383 0.01722 0.00027 0.00003 0.00030 -0.62352 - D83 1.48706 0.01956 0.00015 -0.00027 -0.00012 1.48695 - D84 -2.71147 0.02590 0.00021 -0.00055 -0.00034 -2.71181 - D85 2.93325 -0.02004 -0.00012 0.00123 0.00111 2.93436 - D86 -1.23904 -0.01771 -0.00025 0.00094 0.00069 -1.23835 - D87 0.84560 -0.01137 -0.00019 0.00065 0.00047 0.84607 - D88 2.51229 -0.00930 -0.00010 0.00031 0.00021 2.51250 - D89 -1.66590 -0.01288 -0.00025 0.00068 0.00043 -1.66547 - D90 0.42595 0.00768 -0.00015 0.00037 0.00022 0.42617 - D91 -1.11659 -0.00473 0.00020 -0.00057 -0.00037 -1.11695 - D92 0.98841 -0.00831 0.00005 -0.00019 -0.00015 0.98826 - D93 3.08025 0.01225 0.00015 -0.00051 -0.00035 3.07990 - D94 -0.71011 0.04219 0.00002 0.00029 0.00031 -0.70980 - D95 -2.79156 -0.00540 -0.00006 0.00047 0.00040 -2.79115 - D96 1.40665 0.01372 0.00003 0.00020 0.00022 1.40687 - D97 2.88071 0.06150 0.00012 -0.00045 -0.00033 2.88038 - D98 0.79926 0.01391 0.00004 -0.00028 -0.00024 0.79903 - D99 -1.28572 0.03303 0.00013 -0.00054 -0.00042 -1.28613 - D100 -1.55773 0.01826 0.00011 -0.00022 -0.00012 -1.55784 - D101 0.53066 0.01839 0.00014 0.00002 0.00016 0.53082 - D102 2.61684 0.00629 0.00015 0.00004 0.00019 2.61703 - D103 1.05881 -0.00516 -0.00025 -0.00013 -0.00038 1.05843 - D104 -3.13599 -0.00503 -0.00022 0.00012 -0.00011 -3.13609 - D105 -1.04980 -0.01713 -0.00021 0.00013 -0.00008 -1.04988 - D106 0.85244 -0.02093 -0.00005 -0.00005 -0.00011 0.85233 - D107 2.93619 0.00523 0.00003 -0.00010 -0.00007 2.93612 - D108 -1.23653 0.00332 0.00000 -0.00028 -0.00027 -1.23680 - D109 -1.23274 -0.02310 0.00001 0.00015 0.00015 -1.23259 - D110 0.85100 0.00307 0.00009 0.00011 0.00020 0.85120 - D111 2.96147 0.00116 0.00007 -0.00008 -0.00001 2.96146 - D112 2.94088 -0.01883 0.00001 0.00006 0.00008 2.94096 - D113 -1.25856 0.00733 0.00010 0.00002 0.00012 -1.25844 - D114 0.85191 0.00542 0.00007 -0.00016 -0.00009 0.85183 - D115 -0.70661 -0.05426 0.00092 -0.00460 -0.00368 -0.71029 - D116 1.41746 -0.11613 -0.00027 -0.00216 -0.00244 1.41502 - D117 -2.79006 -0.20693 -0.00041 -0.00160 -0.00200 -2.79206 - D118 2.89243 0.09347 0.00168 -0.00358 -0.00190 2.89053 - D119 -1.26668 0.03161 0.00049 -0.00114 -0.00065 -1.26734 - D120 0.80898 -0.05919 0.00036 -0.00058 -0.00022 0.80876 - D121 2.57599 0.10499 0.00002 0.00051 0.00053 2.57653 - D122 -1.59568 0.09702 0.00007 0.00049 0.00056 -1.59512 - D123 0.49185 0.08830 -0.00002 0.00058 0.00057 0.49242 - D124 -1.10571 -0.07883 0.00010 -0.00086 -0.00076 -1.10647 - D125 1.00580 -0.08680 0.00015 -0.00088 -0.00073 1.00507 - D126 3.09333 -0.09552 0.00007 -0.00079 -0.00073 3.09261 - D127 -0.57675 0.18580 0.00053 0.00039 0.00093 -0.57582 - D128 -2.67490 0.25482 0.00164 -0.00246 -0.00082 -2.67571 - D129 1.54301 0.53628 0.00145 -0.00653 -0.00508 1.53793 - D130 3.01071 0.00776 -0.00137 0.00693 0.00555 3.01627 - D131 0.91256 0.07678 -0.00026 0.00407 0.00381 0.91637 - D132 -1.15272 0.35825 -0.00045 0.00001 -0.00045 -1.15317 - D133 2.55792 -0.02365 -0.00065 0.00210 0.00146 2.55939 - D134 -1.61846 -0.31975 -0.00122 0.00526 0.00405 -1.61441 - D135 0.47395 -0.32362 -0.00123 0.00173 0.00051 0.47445 - D136 -1.09027 0.24440 -0.00077 0.00250 0.00172 -1.08855 - D137 1.01654 -0.05170 -0.00135 0.00567 0.00431 1.02085 - D138 3.10894 -0.05557 -0.00136 0.00214 0.00077 3.10971 - D139 0.82032 -0.30266 -0.00086 0.00104 0.00017 0.82048 - D140 2.92386 -0.32065 -0.00173 0.00196 0.00022 2.92408 - D141 -1.25055 -0.44213 -0.00220 -0.00222 -0.00442 -1.25497 - D142 -1.26932 -0.07429 -0.00021 0.00109 0.00088 -1.26843 - D143 0.83423 -0.09228 -0.00108 0.00201 0.00094 0.83517 - D144 2.94301 -0.21377 -0.00155 -0.00216 -0.00371 2.93930 - D145 2.90892 0.00763 0.00000 0.00061 0.00061 2.90953 - D146 -1.27071 -0.01037 -0.00087 0.00153 0.00066 -1.27005 - D147 0.83806 -0.13185 -0.00133 -0.00265 -0.00398 0.83408 - Item Value Threshold Converged? - Maximum Force 1.407263 0.000015 NO - RMS Force 0.270913 0.000010 NO - Maximum Displacement 0.083979 0.000060 NO - RMS Displacement 0.013380 0.000040 NO - Predicted change in Energy=-6.202581D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 23:37:48 2022, MaxMem= 6039797760 cpu: 5.9 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.361999 42.094624 23.445013 - 2 8 0 37.086196 43.733660 23.170849 - 3 8 0 39.549776 43.667909 24.115903 - 4 6 0 37.752473 44.987625 23.332453 - 5 6 0 38.803042 44.847837 24.402568 - 6 6 0 35.969444 43.831920 22.280775 - 7 6 0 40.781651 43.590025 24.838225 - 8 1 0 38.217522 45.265976 22.358018 - 9 1 0 37.027965 45.751438 23.623219 - 10 1 0 39.463320 45.717411 24.380625 - 11 1 0 38.362705 44.765280 25.401476 - 12 1 0 36.338622 44.156216 21.312348 - 13 1 0 35.501582 42.853282 22.211795 - 14 1 0 35.258186 44.564456 22.664436 - 15 1 0 41.252008 42.648046 24.567793 - 16 1 0 41.424428 44.424011 24.553213 - 17 1 0 40.595563 43.617111 25.914351 - 18 8 0 39.688453 40.627440 24.159150 - 19 8 0 37.533018 41.593815 25.306944 - 20 6 0 39.213175 39.925850 25.311704 - 21 6 0 38.447753 40.904333 26.161647 - 22 6 0 40.651620 39.875831 23.416443 - 23 6 0 36.515519 42.301674 26.022278 - 24 1 0 38.575979 39.097834 24.986862 - 25 1 0 40.057607 39.525277 25.876851 - 26 1 0 37.897474 40.365608 26.936024 - 27 1 0 39.112127 41.631604 26.637108 - 28 1 0 41.541462 39.715667 24.027508 - 29 1 0 40.228341 38.911406 23.123917 - 30 1 0 40.906594 40.454524 22.533072 - 31 1 0 36.966116 43.056200 26.671951 - 32 1 0 35.874977 42.782262 25.288297 - 33 1 0 35.935933 41.598723 26.621296 - 34 8 0 37.143448 40.773344 22.394797 - 35 8 0 39.196735 42.161900 21.534190 - 36 6 0 37.746995 40.322012 21.170536 - 37 6 0 38.437615 41.504451 20.523658 - 38 6 0 36.194714 39.849346 22.936000 - 39 6 0 40.026390 43.197687 21.033840 - 40 1 0 38.447603 39.514195 21.402281 - 41 1 0 36.979694 39.938256 20.495623 - 42 1 0 39.088414 41.165184 19.715322 - 43 1 0 37.720863 42.218650 20.110421 - 44 1 0 35.362657 39.735631 22.240839 - 45 1 0 36.666626 38.880867 23.111530 - 46 1 0 35.841583 40.263185 23.876353 - 47 1 0 40.761371 42.780051 20.344491 - 48 1 0 39.396686 43.929215 20.525536 - 49 1 0 40.530572 43.649052 21.885273 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.095060 0.000000 - 3 O 2.082338 2.639446 0.000000 - 4 C 2.958656 1.429150 2.363417 0.000000 - 5 C 2.948154 2.388741 1.425489 1.506115 0.000000 - 6 C 3.177730 1.431441 4.026584 2.370839 3.682849 - 7 C 3.167329 4.056742 1.430151 3.660130 2.384697 - 8 H 3.355578 2.070891 2.723762 1.115022 2.167455 - 9 H 3.896626 2.068686 3.308076 1.092186 2.138874 - 10 H 3.900367 3.324086 2.068336 2.135005 1.092066 - 11 H 3.310611 2.769370 2.065444 2.168566 1.094774 - 12 H 3.590610 2.047302 4.290673 2.602122 4.012626 - 13 H 3.205990 2.050817 4.547210 3.298152 4.435919 - 14 H 4.042651 2.070821 4.618257 2.616637 3.958209 - 15 H 3.149454 4.525925 2.035170 4.387076 3.296030 - 16 H 4.004075 4.605189 2.068151 3.910392 2.659696 - 17 H 3.661202 4.456012 2.081026 4.077704 2.648265 - 18 O 2.102879 4.170980 3.043937 4.841761 4.319138 - 19 O 2.098763 3.056384 3.128539 3.932520 3.608256 - 20 C 2.985400 4.858673 3.942872 5.627845 5.022020 - 21 C 2.967195 4.336335 3.610662 5.016076 4.332645 - 22 C 3.188452 5.258841 4.010381 5.877290 5.395417 - 23 C 3.177209 3.241435 3.835047 3.997443 3.786710 - 24 H 3.376956 5.196944 4.753150 6.172913 5.784072 - 25 H 3.923068 5.819125 4.529926 6.451732 5.663664 - 26 H 3.923320 5.116491 4.646330 5.862575 5.227698 - 27 H 3.311578 4.531885 3.270253 4.902273 3.928467 - 28 H 4.013443 6.060324 4.426607 6.529401 5.829133 - 29 H 3.703945 5.755815 4.905997 6.564590 6.237598 - 30 H 3.161728 5.074931 3.830424 5.580008 5.217389 - 31 H 3.645031 3.568065 3.685495 3.937132 3.425545 - 32 H 3.171091 2.618357 3.957654 3.494845 3.691162 - 33 H 4.027467 4.217421 4.859875 5.059739 4.868245 - 34 O 2.081731 3.060883 4.138977 4.360077 4.836000 - 35 O 2.086278 3.098944 3.009642 3.647514 3.949284 - 36 C 2.948496 4.009645 4.808350 5.142165 5.660774 - 37 C 2.981332 3.715283 4.338395 4.526726 5.133976 - 38 C 3.161881 3.992215 5.218240 5.383836 5.825728 - 39 C 3.130607 3.674074 3.153947 3.695700 3.945619 - 40 H 3.292218 4.773379 5.082507 5.845272 6.129911 - 41 H 3.906353 4.644703 5.798453 5.843023 6.533974 - 42 H 3.911794 4.748327 5.083463 5.429496 5.967717 - 43 H 3.397932 3.473367 4.635640 4.248495 5.148423 - 44 H 4.001367 4.451937 6.042403 5.872502 6.530235 - 45 H 3.648800 4.871258 5.677771 6.206477 6.468059 - 46 H 3.145270 3.753797 5.039864 5.125199 5.483263 - 47 H 3.979954 4.733348 4.059532 4.780665 4.957699 - 48 H 3.599951 3.517710 3.603117 3.420884 4.028357 - 49 H 3.090589 3.677443 2.436806 3.406455 3.279972 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.454943 0.000000 - 8 H 2.667648 3.941446 0.000000 - 9 H 2.570443 4.498678 1.803179 0.000000 - 10 H 4.491283 2.544242 2.418004 2.550642 0.000000 - 11 H 4.041985 2.747685 3.087785 2.432332 1.777651 - 12 H 1.085961 5.700253 2.419764 2.891375 4.649235 - 13 H 1.086915 5.943067 3.635768 3.566690 5.348124 - 14 H 1.090730 6.015275 3.056746 2.336731 4.685911 - 15 H 5.876861 1.087057 4.576545 5.325956 3.557448 - 16 H 5.938973 1.090838 3.976434 4.685705 2.355550 - 17 H 5.886425 1.092433 4.584904 4.746830 2.836469 - 18 O 5.256236 3.230036 5.188808 5.798342 5.099759 - 19 O 4.075730 3.841635 4.759147 4.513960 4.646308 - 20 C 5.913180 4.013785 6.183246 6.446984 5.871257 - 21 C 5.456551 3.796244 5.791764 5.652773 5.231552 - 22 C 6.234032 3.979147 6.008225 6.906258 6.038689 - 23 C 4.079056 4.611042 5.011059 4.233079 4.801231 - 24 H 6.043881 5.006681 6.714558 6.966083 6.706243 - 25 H 6.942047 4.257365 6.980238 7.281667 6.398000 - 26 H 6.115878 4.807921 6.713731 6.382624 6.133819 - 27 H 5.804781 3.139857 5.685032 5.513646 4.680692 - 28 H 7.144369 4.030537 6.681445 7.547559 6.361156 - 29 H 6.562054 5.013430 6.708991 7.568207 6.963209 - 30 H 5.987145 3.893676 5.514691 6.655035 5.761465 - 31 H 4.569194 4.266828 5.005912 4.069754 4.309089 - 32 H 3.186831 4.993044 4.499210 3.594144 4.723894 - 33 H 4.881436 5.534041 6.068767 5.236988 5.867424 - 34 O 3.278135 5.209660 4.619387 5.128721 5.811121 - 35 O 3.709685 3.932957 3.357505 4.685338 4.562337 - 36 C 4.088004 5.774165 5.106300 6.000944 6.508516 - 37 C 3.820529 5.334755 4.190750 5.443464 5.803214 - 38 C 4.042395 6.217003 5.810826 6.000106 6.870583 - 39 C 4.291377 3.898422 3.050127 4.713501 4.226941 - 40 H 5.055272 5.819440 5.835183 6.771348 6.955725 - 41 H 4.400908 6.829970 5.778005 6.601309 7.393259 - 42 H 4.839525 5.915322 4.955682 6.367954 6.529041 - 43 H 3.221885 5.796656 3.818973 5.029955 5.788966 - 44 H 4.141179 7.139206 6.224846 6.393291 7.561469 - 45 H 5.068446 6.487763 6.613825 6.899069 7.494694 - 46 H 3.911277 6.033020 5.742678 5.620721 6.566571 - 47 H 5.274295 4.566193 4.087209 5.789432 5.157848 - 48 H 3.851794 4.542298 2.556433 4.304298 4.250153 - 49 H 4.581894 2.964195 2.861491 4.439453 3.412319 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.603133 0.000000 - 13 H 4.692102 1.790888 0.000000 - 14 H 4.143641 1.778241 1.786685 0.000000 - 15 H 3.677740 6.083902 6.217736 6.574291 0.000000 - 16 H 3.195334 6.036583 6.559689 6.450561 1.784375 - 17 H 2.562613 6.292107 6.343579 6.320365 1.784159 - 18 O 4.519148 5.637190 5.126056 6.112408 2.587381 - 19 O 3.279558 4.893800 3.910618 4.580657 3.935560 - 20 C 4.914411 6.492603 5.652894 6.645797 3.481464 - 21 C 3.935988 6.207969 5.299024 5.983337 3.666709 - 22 C 5.752060 6.430464 6.069537 7.185948 3.061250 - 23 C 3.141154 5.064984 3.981472 4.239832 4.966873 - 24 H 5.686592 6.640410 5.590732 6.803334 4.465508 - 25 H 5.527776 7.490736 6.727972 7.664684 3.590531 - 26 H 4.682776 6.958769 5.852107 6.545428 4.697972 - 27 H 3.450847 6.512992 5.840541 6.263913 3.145523 - 28 H 6.122979 7.359356 7.044259 8.052843 2.995754 - 29 H 6.552534 6.776410 6.221945 7.541255 4.134628 - 30 H 5.769032 6.004919 5.922111 6.986652 3.011801 - 31 H 2.546669 5.507189 4.698833 4.609994 4.791966 - 32 H 3.183388 4.232125 3.099892 3.231299 5.426749 - 33 H 4.171842 5.906594 4.605027 4.991157 5.794705 - 34 O 5.144148 3.641877 2.656191 4.242575 5.011656 - 35 O 4.735936 3.492180 3.819857 4.749936 3.696382 - 36 C 6.166245 4.087145 3.540258 5.140451 5.407117 - 37 C 5.867855 3.472703 3.645468 4.904623 5.058028 - 38 C 5.911443 4.605006 3.166785 4.814882 6.005972 - 39 C 4.929649 3.820469 4.688292 5.221367 3.780618 - 40 H 6.601111 5.099437 4.525909 6.104961 5.263667 - 41 H 7.019991 4.343870 3.691536 5.391574 6.494475 - 42 H 6.769024 4.365561 4.684806 5.909565 5.516022 - 43 H 5.906991 2.666343 3.121496 4.253301 5.702765 - 44 H 6.654869 4.621275 3.120880 4.848494 6.970031 - 45 H 6.538108 5.583364 4.236382 5.872545 6.110489 - 46 H 5.380605 4.687949 3.097572 4.506665 5.953012 - 47 H 5.938672 4.731943 5.581896 6.233080 4.253755 - 48 H 5.054000 3.165811 4.378691 4.701660 4.628548 - 49 H 4.278936 4.261209 5.102020 5.407690 2.952693 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786282 0.000000 - 18 O 4.193190 3.583533 0.000000 - 19 O 4.870440 3.720464 2.626254 0.000000 - 20 C 5.069359 3.987428 1.430559 2.367500 0.000000 - 21 C 4.882191 3.468920 2.371919 1.429210 1.505225 - 22 C 4.751360 4.498874 1.429762 4.031270 2.379840 - 23 C 5.546157 4.288215 4.042501 1.431109 3.664260 - 24 H 6.055566 5.036151 2.064558 2.723993 1.094144 - 25 H 5.255266 4.127215 2.074014 3.313185 1.092207 - 26 H 5.881142 4.346927 3.314694 2.072492 2.136089 - 27 H 4.181734 2.581704 2.735101 2.065030 2.162523 - 28 H 4.739048 4.435783 2.069373 4.607822 2.667256 - 29 H 5.819134 5.483159 2.075562 4.384711 2.616499 - 30 H 4.483966 4.640231 2.039092 4.513686 3.296659 - 31 H 5.122158 3.749862 4.429917 2.079229 4.086397 - 32 H 5.833703 4.834548 4.523365 2.040063 4.393541 - 33 H 6.510207 5.126969 4.592054 2.068388 3.905618 - 34 O 6.026021 5.691342 3.100207 3.050499 3.675645 - 35 O 4.381126 4.822880 3.080060 4.162253 4.389738 - 36 C 6.464705 6.440171 3.576920 4.332798 4.410884 - 37 C 5.803636 6.178968 3.943418 4.868892 5.100868 - 38 C 7.133922 6.514146 3.782558 3.233513 3.841996 - 39 C 3.980498 4.931457 4.060533 5.200839 5.446682 - 40 H 6.549516 6.465790 3.221700 4.517486 4.004891 - 41 H 7.506111 7.481384 4.608013 5.118189 5.308787 - 42 H 6.283479 6.834574 4.516284 5.819727 5.733324 - 43 H 6.190186 6.626100 4.774470 5.237323 5.876841 - 44 H 8.004564 7.479564 4.815366 4.190980 4.928781 - 45 H 7.445910 6.761979 3.644100 3.595910 3.523870 - 46 H 6.995625 6.164623 3.874412 2.584206 3.679899 - 47 H 4.566792 5.634848 4.509602 6.037827 5.934356 - 48 H 4.536380 5.529380 4.918332 5.638192 6.242436 - 49 H 2.918466 4.029729 3.874250 4.991709 5.228594 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667559 0.000000 - 23 C 2.388622 5.457327 0.000000 - 24 H 2.158703 2.716575 3.947426 0.000000 - 25 H 2.138816 2.555258 4.502879 1.780452 0.000000 - 26 H 1.092104 4.495848 2.548153 2.422159 2.548369 - 27 H 1.093791 3.978123 2.751251 3.070954 2.430749 - 28 H 3.941892 1.091271 5.993884 3.177447 2.378685 - 29 H 4.045992 1.093092 5.803401 2.497122 2.825709 - 30 H 4.406221 1.086390 5.904919 3.646020 3.572833 - 31 H 2.661990 5.856280 1.092897 4.593457 4.759928 - 32 H 3.302807 5.896397 1.086273 4.578349 5.333737 - 33 H 2.646261 5.956269 1.090359 3.986936 4.673497 - 34 O 3.988425 3.762521 3.986064 3.402687 4.709002 - 35 O 4.853433 3.299346 5.229856 4.657765 5.152823 - 36 C 5.073593 3.698651 5.382843 4.092696 5.303123 - 37 C 5.669847 3.990292 5.879187 5.072587 5.932805 - 38 C 4.073571 4.482805 3.954989 3.231289 4.865755 - 39 C 5.834893 4.135509 6.165515 5.876977 6.078019 - 40 H 4.958231 3.007544 5.731262 3.610963 4.755419 - 41 H 5.932312 4.692348 6.028692 4.840006 6.213028 - 42 H 6.483332 4.219520 6.905729 5.685566 6.449269 - 43 H 6.234832 5.000792 6.034054 5.852383 6.779848 - 44 H 5.124101 5.419855 4.713061 4.274676 5.942002 - 45 H 4.070631 4.118628 4.494130 2.685064 4.422783 - 46 H 3.525019 4.847475 3.035559 3.173041 4.724549 - 47 H 6.535324 4.228881 7.105869 6.315558 6.457232 - 48 H 6.466539 5.134406 6.415932 6.627158 6.961900 - 49 H 5.491720 4.073860 5.920379 5.844131 5.758638 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779741 0.000000 - 28 H 4.707499 4.047530 0.000000 - 29 H 4.698916 4.581258 1.785385 0.000000 - 30 H 5.333733 4.631279 1.783903 1.786152 0.000000 - 31 H 2.859449 2.576053 6.251882 6.356884 6.279045 - 32 H 3.556082 3.690860 6.565261 6.214487 6.190864 - 33 H 2.338219 3.176403 6.457213 6.154519 6.536837 - 34 O 4.621423 4.754947 4.809050 3.676275 3.779158 - 35 O 5.839055 5.131096 4.206951 3.762599 2.614673 - 36 C 5.767616 5.784637 4.788311 3.458697 3.443418 - 37 C 6.535072 6.151862 5.011046 4.085575 3.352006 - 38 C 4.377912 5.038447 5.458661 4.145503 4.767641 - 39 C 6.883948 5.889406 4.835489 4.772987 3.247675 - 40 H 5.625821 5.685810 4.062558 2.549199 2.865230 - 41 H 6.519488 6.718076 5.773516 4.303029 4.454017 - 42 H 7.361807 6.937524 5.168510 4.242342 3.427904 - 43 H 7.074872 6.699096 6.017098 5.128983 4.373815 - 44 H 5.372795 6.081153 6.431968 5.013388 5.597986 - 45 H 4.283246 5.096737 5.029903 3.561867 4.559423 - 46 H 3.687650 4.493417 5.728110 4.651571 5.243601 - 47 H 7.581541 6.605753 4.854236 4.793302 3.196725 - 48 H 7.486073 6.535389 5.883695 5.711535 4.287598 - 49 H 6.574519 5.353692 4.591578 4.906207 3.281165 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783291 0.000000 - 33 H 1.785521 1.783639 0.000000 - 34 O 4.851488 3.743944 4.472431 0.000000 - 35 O 5.672039 5.050964 6.068661 2.623875 0.000000 - 36 C 6.192829 5.149101 5.883938 1.437631 2.370480 - 37 C 6.509589 5.558930 6.591547 2.389675 1.424667 - 38 C 4.983604 3.773265 4.087627 1.430653 4.040434 - 39 C 6.416665 5.958793 7.106911 4.005122 1.418285 - 40 H 6.519972 5.692081 6.155637 2.066728 2.754804 - 41 H 6.918728 5.681417 6.431987 2.081117 3.307338 - 42 H 7.514970 6.633187 7.603852 3.334069 2.076886 - 43 H 6.657688 5.525880 6.779512 2.764180 2.051471 - 44 H 5.764722 4.339520 4.794597 2.066825 4.591981 - 45 H 5.495425 4.537170 4.498790 2.079071 4.433354 - 46 H 4.108635 2.887984 3.054059 2.037185 4.510864 - 47 H 7.383561 6.951120 8.004916 4.617359 2.060481 - 48 H 6.666952 6.033392 7.386900 4.304734 2.044692 - 49 H 5.997425 5.831506 6.909737 4.472351 2.028300 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.514454 0.000000 - 38 C 2.397885 3.686377 0.000000 - 39 C 3.672034 2.377296 5.432434 0.000000 - 40 H 1.094132 2.175592 2.745930 4.024479 0.000000 - 41 H 1.091571 2.139927 2.565061 4.493988 1.776686 - 42 H 2.151277 1.091809 4.525229 2.597952 2.445861 - 43 H 2.172962 1.092968 3.990818 2.669582 3.084012 - 44 H 2.678518 3.941168 1.090182 5.932376 3.204545 - 45 H 2.647934 4.088604 1.091543 5.851474 2.548434 - 46 H 3.309910 4.418223 1.086383 5.848401 3.670608 - 47 H 3.976276 2.656896 6.013261 1.090788 4.139839 - 48 H 4.018634 2.607546 5.719116 1.090887 4.600200 - 49 H 4.396401 3.291470 5.860158 1.087597 4.655007 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.561430 0.000000 - 43 H 2.428562 1.770900 0.000000 - 44 H 2.387812 4.722619 4.033014 0.000000 - 45 H 2.838847 4.755775 4.610735 1.785794 0.000000 - 46 H 3.581929 5.354409 4.640882 1.783981 1.782261 - 47 H 4.732835 2.408824 3.100749 6.481570 6.295005 - 48 H 4.665887 2.896781 2.430377 6.066449 6.294951 - 49 H 5.320702 3.599737 3.618095 6.492198 6.258544 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.558429 0.000000 - 48 H 6.107905 1.793243 0.000000 - 49 H 6.116790 1.783939 1.792505 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3676554 0.3644280 0.3191413 - Leave Link 202 at Wed May 18 23:37:48 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.5506138470 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2885 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.13D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 205 - GePol: Fraction of low-weight points (<1% of avg) = 7.11% - GePol: Cavity surface area = 366.977 Ang**2 - GePol: Cavity volume = 451.643 Ang**3 - Leave Link 301 at Wed May 18 23:37:48 2022, MaxMem= 6039797760 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108404. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 23:37:49 2022, MaxMem= 6039797760 cpu: 38.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 23:37:49 2022, MaxMem= 6039797760 cpu: 4.0 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.000755 -0.017427 0.027388 - Rot= 1.000000 0.000163 -0.000019 -0.000012 Ang= 0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87206112580 - Leave Link 401 at Wed May 18 23:37:53 2022, MaxMem= 6039797760 cpu: 110.2 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24969675. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 632. - Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 615 449. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. - Iteration 1 A^-1*A deviation from orthogonality is 7.49D-15 for 2800 2781. - E= -1126.64110753193 - DIIS: error= 5.42D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64110753193 IErMin= 1 ErrMin= 5.42D-04 - ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 4.39D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.699 Goal= None Shift= 0.000 - RMSDP=7.79D-05 MaxDP=3.63D-03 OVMax= 3.49D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 7.79D-05 CP: 1.00D+00 - E= -1126.64168743237 Delta-E= -0.000579900436 Rises=F Damp=F - DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64168743237 IErMin= 2 ErrMin= 1.67D-04 - ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 4.39D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 - Coeff-Com: 0.281D-01 0.972D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.281D-01 0.972D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.39D-05 MaxDP=6.93D-04 DE=-5.80D-04 OVMax= 1.04D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.28D-05 CP: 1.00D+00 1.07D+00 - E= -1126.64173008357 Delta-E= -0.000042651198 Rises=F Damp=F - DIIS: error= 8.86D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64173008357 IErMin= 3 ErrMin= 8.86D-05 - ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 3.32D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.537D-01 0.300D+00 0.753D+00 - Coeff: -0.537D-01 0.300D+00 0.753D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.55D-06 MaxDP=2.74D-04 DE=-4.27D-05 OVMax= 4.13D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.06D-06 CP: 1.00D+00 1.12D+00 1.01D+00 - E= -1126.64173891575 Delta-E= -0.000008832184 Rises=F Damp=F - DIIS: error= 4.08D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64173891575 IErMin= 4 ErrMin= 4.08D-05 - ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 9.60D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.264D-01 0.367D-01 0.316D+00 0.674D+00 - Coeff: -0.264D-01 0.367D-01 0.316D+00 0.674D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.79D-06 MaxDP=1.25D-04 DE=-8.83D-06 OVMax= 1.75D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.30D-06 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 - E= -1126.64174043384 Delta-E= -0.000001518095 Rises=F Damp=F - DIIS: error= 9.21D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64174043384 IErMin= 5 ErrMin= 9.21D-06 - ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.83D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.706D-03-0.343D-01-0.304D-01 0.170D+00 0.894D+00 - Coeff: 0.706D-03-0.343D-01-0.304D-01 0.170D+00 0.894D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.01D-06 MaxDP=7.82D-05 DE=-1.52D-06 OVMax= 8.86D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.46D-07 CP: 1.00D+00 1.13D+00 1.14D+00 1.22D+00 1.26D+00 - E= -1126.64174059839 Delta-E= -0.000000164546 Rises=F Damp=F - DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64174059839 IErMin= 6 ErrMin= 1.98D-06 - ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.192D-02-0.134D-01-0.292D-01 0.744D-02 0.266D+00 0.767D+00 - Coeff: 0.192D-02-0.134D-01-0.292D-01 0.744D-02 0.266D+00 0.767D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.80D-07 MaxDP=1.94D-05 DE=-1.65D-07 OVMax= 2.13D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.26D-07 CP: 1.00D+00 1.13D+00 1.14D+00 1.25D+00 1.36D+00 - CP: 1.19D+00 - E= -1126.64174061120 Delta-E= -0.000000012805 Rises=F Damp=F - DIIS: error= 5.32D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64174061120 IErMin= 7 ErrMin= 5.32D-07 - ErrMax= 5.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 1.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.210D-03 0.108D-02-0.157D-03-0.137D-01-0.554D-01 0.976D-01 - Coeff-Com: 0.970D+00 - Coeff: 0.210D-03 0.108D-02-0.157D-03-0.137D-01-0.554D-01 0.976D-01 - Coeff: 0.970D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=8.85D-06 DE=-1.28D-08 OVMax= 1.10D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.15D-08 CP: 1.00D+00 1.13D+00 1.15D+00 1.27D+00 1.41D+00 - CP: 1.35D+00 1.18D+00 - E= -1126.64174061238 Delta-E= -0.000000001182 Rises=F Damp=F - DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64174061238 IErMin= 8 ErrMin= 1.56D-07 - ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 5.89D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.540D-04 0.110D-02 0.176D-02-0.407D-02-0.314D-01-0.247D-01 - Coeff-Com: 0.259D+00 0.798D+00 - Coeff: -0.540D-04 0.110D-02 0.176D-02-0.407D-02-0.314D-01-0.247D-01 - Coeff: 0.259D+00 0.798D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.56D-08 MaxDP=1.71D-06 DE=-1.18D-09 OVMax= 2.67D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 9.29D-09 CP: 1.00D+00 1.13D+00 1.15D+00 1.27D+00 1.42D+00 - CP: 1.38D+00 1.25D+00 1.13D+00 - E= -1126.64174061247 Delta-E= -0.000000000094 Rises=F Damp=F - DIIS: error= 7.11D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64174061247 IErMin= 9 ErrMin= 7.11D-08 - ErrMax= 7.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 6.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.426D-04 0.330D-03 0.716D-03-0.104D-03-0.655D-02-0.221D-01 - Coeff-Com: -0.637D-02 0.322D+00 0.712D+00 - Coeff: -0.426D-04 0.330D-03 0.716D-03-0.104D-03-0.655D-02-0.221D-01 - Coeff: -0.637D-02 0.322D+00 0.712D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.62D-09 MaxDP=4.37D-07 DE=-9.37D-11 OVMax= 9.40D-07 - - Error on total polarization charges = 0.04026 - SCF Done: E(RwB97X) = -1126.64174061 A.U. after 9 cycles - NFock= 9 Conv=0.76D-08 -V/T= 2.0042 - KE= 1.121916831634D+03 PE=-6.688713761545D+03 EE= 2.396604575452D+03 - Leave Link 502 at Wed May 18 23:44:15 2022, MaxMem= 6039797760 cpu: 10626.9 elap: 381.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108404. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Wed May 18 23:44:20 2022, MaxMem= 6039797760 cpu: 134.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 23:44:20 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 23:47:35 2022, MaxMem= 6039797760 cpu: 5471.4 elap: 195.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45058288D+02 1.59092215D+02 8.86632534D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.001135677 -0.001549294 0.000495965 - 2 8 0.000881981 -0.000449491 0.005084604 - 3 8 0.000442571 -0.001746724 0.001842600 - 4 6 0.004275117 0.004091318 -0.010680118 - 5 6 -0.001558997 0.001010462 -0.000171312 - 6 6 0.001474706 0.001090307 0.001999278 - 7 6 0.001036505 -0.001072537 0.000509729 - 8 1 -0.005629520 -0.001143157 0.010842139 - 9 1 0.000543676 0.000730736 -0.001038270 - 10 1 -0.000529613 0.000474554 0.000042556 - 11 1 -0.000105675 -0.000339663 -0.000087032 - 12 1 -0.010163873 0.000360999 0.001869020 - 13 1 0.001142560 -0.000308909 0.000258827 - 14 1 -0.000391187 -0.000428588 0.000573861 - 15 1 0.000608513 -0.000069515 0.000310538 - 16 1 -0.000036995 0.000193339 -0.000010158 - 17 1 -0.000361509 0.000187547 -0.000097471 - 18 8 -0.000113709 0.000011930 0.000568460 - 19 8 -0.000382309 0.000290064 -0.000862787 - 20 6 0.000433671 0.000461629 0.000396543 - 21 6 -0.000568457 -0.000762309 0.000043077 - 22 6 0.000051470 -0.000716805 -0.000360547 - 23 6 0.000450590 0.000148801 0.000299157 - 24 1 -0.000014467 -0.000208367 0.000036669 - 25 1 -0.000128533 -0.000030490 -0.000028657 - 26 1 0.000052104 0.000109159 0.000329080 - 27 1 0.000482792 0.000375703 0.000226158 - 28 1 0.000034702 0.000051705 -0.000174112 - 29 1 0.000405030 0.000195644 -0.000069948 - 30 1 0.000198562 0.000256091 -0.000554384 - 31 1 -0.000176680 -0.000121599 -0.000000567 - 32 1 -0.000265285 0.000219049 -0.000492376 - 33 1 0.000028289 -0.000092352 0.000098660 - 34 8 0.002606766 0.000321827 -0.004449197 - 35 8 -0.000429307 -0.007719392 0.006482318 - 36 6 -0.001533515 0.002581963 -0.000152682 - 37 6 -0.003146694 -0.002505821 0.001922414 - 38 6 0.000001502 0.000163436 -0.000689415 - 39 6 0.002411162 0.003158750 -0.002407970 - 40 1 0.000474202 0.000656952 -0.000483088 - 41 1 -0.000621033 -0.000207581 0.000530305 - 42 1 0.000899331 -0.000864482 0.000754847 - 43 1 0.000562322 0.002627582 -0.003388708 - 44 1 -0.000485773 -0.000302851 -0.000090112 - 45 1 0.000145447 -0.000500047 -0.000099985 - 46 1 -0.000267224 0.000199728 0.000467520 - 47 1 -0.000048542 0.000769361 -0.001065105 - 48 1 0.008106864 -0.000210768 -0.006356817 - 49 1 0.000344140 0.000612106 -0.002173504 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010842139 RMS 0.002309529 - Leave Link 716 at Wed May 18 23:47:36 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015115049 RMS 0.003002575 - Search for a local minimum. - Step number 31 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .30026D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 31 30 - DE= 4.73D-03 DEPred=-6.20D-02 R=-7.63D-02 - Trust test=-7.63D-02 RLast= 5.41D-02 DXMaxT set to 5.00D-02 - ITU= -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 - ITU= 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.00000 0.00000 0.00000 0.00004 0.00029 - Eigenvalues --- 0.00041 0.00088 0.00172 0.00257 0.00300 - Eigenvalues --- 0.00359 0.00435 0.00490 0.00540 0.00681 - Eigenvalues --- 0.00808 0.00877 0.00914 0.01413 0.01595 - Eigenvalues --- 0.01815 0.02476 0.02621 0.02818 0.02996 - Eigenvalues --- 0.03289 0.03533 0.03539 0.03942 0.04121 - Eigenvalues --- 0.04289 0.04528 0.04683 0.04716 0.05066 - Eigenvalues --- 0.05180 0.05225 0.05444 0.05535 0.05844 - Eigenvalues --- 0.06080 0.06168 0.06227 0.06263 0.06316 - Eigenvalues --- 0.06339 0.06374 0.06413 0.06476 0.06533 - Eigenvalues --- 0.06584 0.06837 0.07119 0.07357 0.07568 - Eigenvalues --- 0.07911 0.08125 0.08236 0.08338 0.08550 - Eigenvalues --- 0.08863 0.08953 0.09719 0.10397 0.10826 - Eigenvalues --- 0.11241 0.11735 0.12091 0.12220 0.12902 - Eigenvalues --- 0.13172 0.13414 0.13494 0.13580 0.13755 - Eigenvalues --- 0.15040 0.16365 0.17377 0.17677 0.18143 - Eigenvalues --- 0.18321 0.18537 0.18708 0.18988 0.19078 - Eigenvalues --- 0.19230 0.19486 0.19725 0.19938 0.21019 - Eigenvalues --- 0.22078 0.22622 0.23653 0.24879 0.27537 - Eigenvalues --- 0.27893 0.27964 0.28854 0.30380 0.30596 - Eigenvalues --- 0.31372 0.31996 0.32510 0.33167 0.33846 - Eigenvalues --- 0.33958 0.33994 0.34039 0.34131 0.34216 - Eigenvalues --- 0.34288 0.34347 0.34399 0.34432 0.34512 - Eigenvalues --- 0.34556 0.34608 0.34685 0.34785 0.35026 - Eigenvalues --- 0.35076 0.35237 0.35351 0.35528 0.35632 - Eigenvalues --- 0.35704 0.35781 0.35977 0.36051 0.36293 - Eigenvalues --- 0.36759 0.37557 0.37739 0.37959 0.38343 - Eigenvalues --- 0.77935 2.53527 4.55323 6.86610 12.86496 - Eigenvalues --- 327.19639 - Eigenvalue 1 is -3.16D-06 should be greater than 0.000000 Eigenvector: - D60 D59 D58 D6 D2 - 1 -0.23622 -0.23527 -0.23239 -0.23091 -0.23017 - D4 D8 R12 D53 D34 - 1 -0.22069 -0.21375 0.18062 0.15858 0.15843 - RFO step: Lambda=-7.68336353D-01 EMin=-3.15610953D-06 - Quartic linear search produced a step of -0.70423. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.063 - Iteration 1 RMS(Cart)= 0.02401930 RMS(Int)= 0.00017042 - Iteration 2 RMS(Cart)= 0.00029355 RMS(Int)= 0.00001536 - Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001536 - ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95909 0.00593 -0.00577 -0.00957 -0.01535 3.94374 - R2 3.93505 0.00007 -0.00041 0.00257 0.00216 3.93721 - R3 3.97387 0.00060 0.00056 0.00204 0.00260 3.97646 - R4 3.96609 -0.00086 -0.00056 -0.00147 -0.00203 3.96406 - R5 3.93390 0.00143 -0.00108 0.00026 -0.00083 3.93307 - R6 3.94249 0.01211 0.00466 0.01389 0.01854 3.96103 - R7 2.70070 0.00226 0.00092 -0.00034 0.00056 2.70127 - R8 2.70503 0.00351 0.00038 -0.00297 -0.00259 2.70244 - R9 2.69378 0.00335 0.00166 0.00316 0.00482 2.69860 - R10 2.70259 0.00138 -0.00048 -0.00159 -0.00207 2.70052 - R11 2.84614 -0.00068 0.00093 -0.00210 -0.00117 2.84497 - R12 2.10709 -0.01204 0.00137 0.00103 0.00240 2.10949 - R13 2.06393 -0.00015 0.00003 0.00013 0.00016 2.06409 - R14 2.06371 0.00005 -0.00003 -0.00020 -0.00022 2.06348 - R15 2.06882 -0.00004 -0.00014 -0.00002 -0.00016 2.06866 - R16 2.05217 -0.00490 -0.00858 -0.01099 -0.01957 2.03259 - R17 2.05397 -0.00020 0.00010 0.00012 0.00022 2.05419 - R18 2.06118 0.00008 -0.00028 -0.00066 -0.00093 2.06025 - R19 2.05424 0.00017 -0.00026 -0.00122 -0.00148 2.05276 - R20 2.06139 0.00011 -0.00001 -0.00004 -0.00005 2.06134 - R21 2.06440 0.00003 0.00004 0.00033 0.00037 2.06477 - R22 2.70336 0.00088 0.00037 0.00048 0.00085 2.70421 - R23 2.70186 0.00091 -0.00037 -0.00088 -0.00125 2.70061 - R24 2.70082 0.00002 -0.00094 -0.00137 -0.00231 2.69851 - R25 2.70440 0.00022 0.00025 0.00058 0.00083 2.70523 - R26 2.84446 0.00048 0.00020 -0.00055 -0.00036 2.84411 - R27 2.06763 0.00013 -0.00012 -0.00046 -0.00057 2.06706 - R28 2.06397 -0.00012 0.00001 0.00014 0.00015 2.06412 - R29 2.06378 0.00019 -0.00001 -0.00012 -0.00013 2.06365 - R30 2.06697 0.00064 -0.00007 -0.00039 -0.00046 2.06650 - R31 2.06220 0.00000 0.00016 0.00060 0.00076 2.06296 - R32 2.06565 -0.00036 -0.00014 -0.00053 -0.00067 2.06498 - R33 2.05298 0.00053 0.00007 0.00065 0.00072 2.05370 - R34 2.06528 -0.00020 -0.00002 -0.00012 -0.00015 2.06513 - R35 2.05276 0.00071 -0.00001 -0.00018 -0.00018 2.05258 - R36 2.06048 0.00008 -0.00006 -0.00016 -0.00022 2.06026 - R37 2.71673 -0.00315 -0.00045 -0.00328 -0.00371 2.71302 - R38 2.70354 0.00047 -0.00008 -0.00087 -0.00095 2.70259 - R39 2.69223 0.00178 -0.00501 -0.00492 -0.00993 2.68230 - R40 2.68017 0.01372 0.00094 -0.00141 -0.00047 2.67970 - R41 2.86190 -0.00399 0.00297 0.00190 0.00489 2.86679 - R42 2.06761 -0.00018 0.00012 0.00025 0.00037 2.06798 - R43 2.06277 0.00013 -0.00010 -0.00049 -0.00059 2.06218 - R44 2.06322 0.00032 0.00003 0.00003 0.00006 2.06328 - R45 2.06541 0.00251 0.01118 0.01741 0.02858 2.09399 - R46 2.06015 0.00046 -0.00013 -0.00056 -0.00069 2.05946 - R47 2.06272 0.00052 -0.00002 -0.00015 -0.00017 2.06254 - R48 2.05297 0.00053 -0.00020 -0.00091 -0.00111 2.05186 - R49 2.06129 0.00040 -0.00002 -0.00006 -0.00008 2.06121 - R50 2.06148 -0.00195 -0.00609 -0.00780 -0.01389 2.04759 - R51 2.05526 -0.00124 0.00010 0.00016 0.00026 2.05552 - A1 1.36784 0.00075 0.00185 -0.00116 0.00067 1.36851 - A2 1.63308 -0.00789 -0.00251 -0.00610 -0.00861 1.62448 - A3 1.64494 -0.00013 -0.00548 -0.00454 -0.01001 1.63493 - A4 1.66952 0.01283 0.00228 0.00602 0.00828 1.67781 - A5 1.62876 -0.00029 0.00101 0.00058 0.00158 1.63034 - A6 1.69085 -0.00249 -0.00094 -0.00391 -0.00486 1.68599 - A7 1.61331 0.00364 -0.00034 0.00616 0.00584 1.61914 - A8 1.35040 0.00016 -0.00031 -0.00035 -0.00066 1.34975 - A9 1.66867 0.00070 0.00305 0.00556 0.00860 1.67728 - A10 1.65204 -0.00511 -0.00005 0.00074 0.00069 1.65274 - A11 1.63574 0.00063 0.00126 0.00085 0.00210 1.63785 - A12 1.36189 -0.00096 0.00066 -0.00215 -0.00149 1.36040 - A13 1.96897 0.00021 0.00045 0.00587 0.00634 1.97532 - A14 2.22706 0.00234 -0.01007 -0.01783 -0.02793 2.19912 - A15 1.95389 -0.00089 0.00957 0.01165 0.02127 1.97517 - A16 1.97292 -0.00173 -0.00214 -0.00200 -0.00416 1.96876 - A17 2.23052 0.00229 0.00226 0.00558 0.00784 2.23836 - A18 1.97657 -0.00093 -0.00011 -0.00391 -0.00401 1.97256 - A19 1.90086 -0.00275 -0.00115 -0.00497 -0.00613 1.89473 - A20 1.89090 0.00116 0.00092 0.00304 0.00395 1.89484 - A21 1.91183 0.00132 0.00003 0.00096 0.00101 1.91284 - A22 1.93176 0.00203 -0.00025 0.00062 0.00040 1.93215 - A23 1.91608 -0.00039 0.00086 0.00223 0.00308 1.91916 - A24 1.91213 -0.00136 -0.00041 -0.00189 -0.00230 1.90983 - A25 1.87480 0.00508 0.00090 0.00172 0.00265 1.87744 - A26 1.91594 -0.00053 -0.00039 0.00077 0.00040 1.91634 - A27 1.90898 -0.00213 -0.00009 -0.00129 -0.00141 1.90757 - 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A46 1.97453 0.00047 0.00072 0.00107 0.00179 1.97632 - A47 2.22213 -0.00111 -0.00125 -0.00185 -0.00310 2.21903 - A48 1.97659 0.00061 0.00048 0.00053 0.00102 1.97761 - A49 1.88080 0.00002 -0.00017 0.00002 -0.00015 1.88065 - A50 1.90226 0.00006 0.00011 -0.00010 0.00001 1.90227 - A51 1.91759 0.00011 0.00015 0.00025 0.00040 1.91799 - A52 1.94276 0.00005 0.00028 0.00039 0.00066 1.94343 - A53 1.91706 -0.00021 -0.00036 -0.00068 -0.00104 1.91602 - A54 1.90321 -0.00003 0.00000 0.00012 0.00013 1.90334 - A55 1.87694 -0.00021 -0.00027 0.00022 -0.00005 1.87688 - A56 1.91721 0.00005 0.00002 0.00002 0.00005 1.91725 - A57 1.90492 -0.00000 -0.00006 -0.00063 -0.00068 1.90424 - A58 1.91340 0.00035 0.00017 0.00041 0.00059 1.91398 - A59 1.94853 -0.00005 0.00021 0.00001 0.00022 1.94875 - A60 1.90268 -0.00014 -0.00009 -0.00004 -0.00013 1.90255 - A61 1.91303 -0.00018 -0.00031 -0.00104 -0.00135 1.91168 - A62 1.91980 0.00047 -0.00002 0.00009 0.00007 1.91987 - A63 1.87598 0.00009 0.00006 0.00048 0.00054 1.87652 - A64 1.91358 -0.00015 0.00004 0.00010 0.00015 1.91373 - A65 1.91997 -0.00010 0.00012 0.00018 0.00030 1.92027 - A66 1.92117 -0.00012 0.00010 0.00020 0.00029 1.92147 - A67 1.92355 0.00041 0.00010 0.00022 0.00032 1.92387 - A68 1.87584 -0.00033 -0.00014 -0.00011 -0.00025 1.87559 - A69 1.91097 0.00003 0.00024 0.00036 0.00061 1.91158 - A70 1.91701 -0.00004 -0.00014 -0.00039 -0.00053 1.91648 - A71 1.91524 -0.00010 -0.00000 0.00020 0.00020 1.91544 - A72 1.92090 0.00004 -0.00007 -0.00029 -0.00036 1.92054 - A73 1.96398 0.00109 -0.00047 0.00216 0.00167 1.96565 - A74 2.22340 0.00138 0.00109 0.00084 0.00195 2.22535 - A75 1.97990 -0.00277 -0.00011 -0.00251 -0.00262 1.97728 - A76 2.00599 -0.00262 -0.00102 -0.00076 -0.00178 2.00421 - A77 2.19041 0.01512 0.00917 0.01632 0.02550 2.21591 - A78 1.98066 -0.01098 -0.00781 -0.01499 -0.02277 1.95788 - A79 1.88606 0.00443 0.00127 0.00254 0.00382 1.88989 - A80 1.89678 -0.00186 0.00053 0.00000 0.00053 1.89731 - A81 1.91962 -0.00085 -0.00135 -0.00144 -0.00280 1.91682 - A82 1.95511 -0.00325 -0.00161 -0.00198 -0.00360 1.95151 - A83 1.90810 0.00080 0.00100 0.00055 0.00156 1.90966 - A84 1.89811 0.00072 0.00014 0.00028 0.00042 1.89854 - A85 1.87582 0.00070 0.00056 -0.00044 0.00011 1.87594 - A86 1.92937 0.00007 0.00040 0.00068 0.00108 1.93044 - A87 1.89237 -0.00137 -0.00578 -0.00707 -0.01285 1.87952 - A88 1.92351 -0.00212 -0.00148 -0.00192 -0.00341 1.92010 - A89 1.95265 0.00320 0.00601 0.00921 0.01523 1.96787 - A90 1.89023 -0.00046 0.00022 -0.00052 -0.00033 1.88990 - A91 1.90952 0.00044 0.00003 -0.00005 -0.00002 1.90949 - A92 1.92535 -0.00010 0.00002 -0.00003 -0.00001 1.92534 - A93 1.87232 0.00006 -0.00000 -0.00020 -0.00020 1.87212 - A94 1.91767 -0.00027 -0.00004 -0.00004 -0.00008 1.91760 - A95 1.92153 -0.00017 0.00001 0.00031 0.00031 1.92185 - A96 1.91699 0.00005 -0.00001 0.00001 -0.00001 1.91699 - A97 1.91505 -0.00248 -0.00111 0.00094 -0.00017 1.91487 - A98 1.89278 0.01162 0.00272 -0.00678 -0.00406 1.88872 - A99 1.87348 0.00205 0.00002 0.00117 0.00120 1.87468 - A100 1.92968 -0.00704 -0.00231 0.00031 -0.00201 1.92766 - A101 1.91908 -0.00147 -0.00005 0.00015 0.00010 1.91918 - A102 1.93272 -0.00225 0.00082 0.00412 0.00495 1.93766 - A103 2.99659 0.00046 0.00286 -0.00058 0.00225 2.99885 - A104 3.01278 0.00063 -0.00363 -0.00570 -0.00934 3.00344 - A105 3.30260 0.00494 -0.00023 -0.00008 -0.00032 3.30228 - A106 2.96556 -0.00747 -0.00241 -0.00603 -0.00844 2.95712 - A107 2.96180 0.00093 -0.00033 0.00276 0.00237 2.96417 - A108 3.27471 0.00026 -0.00101 0.00215 0.00115 3.27587 - D1 0.18691 0.00280 0.00142 0.00332 0.00474 0.19165 - D2 2.74727 0.00571 0.00492 0.00770 0.01260 2.75988 - D3 1.86760 0.00187 0.00103 0.00050 0.00153 1.86913 - D4 -1.85522 0.00478 0.00453 0.00488 0.00939 -1.84583 - D5 -2.77489 0.00187 0.00176 0.00057 0.00237 -2.77252 - D6 -0.21452 0.00478 0.00526 0.00494 0.01024 -0.20429 - D7 -1.40711 0.00160 0.00205 -0.00165 0.00037 -1.40674 - D8 1.15326 0.00451 0.00555 0.00272 0.00823 1.16149 - D9 0.29897 -0.00459 -0.00154 -0.00275 -0.00428 0.29470 - D10 2.93057 -0.00591 -0.00176 -0.00500 -0.00675 2.92382 - D11 -2.66659 0.00288 0.00087 0.00327 0.00416 -2.66242 - D12 -0.03499 0.00156 0.00065 0.00103 0.00169 -0.03330 - D13 -1.31102 0.00293 0.00064 0.00286 0.00351 -1.30751 - D14 1.32058 0.00161 0.00042 0.00062 0.00103 1.32161 - D15 1.96187 0.00779 0.00090 0.00212 0.00302 1.96489 - D16 -1.68972 0.00647 0.00068 -0.00012 0.00055 -1.68918 - D17 1.87925 -0.00240 -0.00098 -0.00400 -0.00499 1.87426 - D18 -1.75564 -0.00192 -0.00058 -0.00331 -0.00390 -1.75954 - D19 0.19829 0.00008 0.00021 0.00015 0.00036 0.19866 - D20 2.84659 0.00056 0.00061 0.00084 0.00145 2.84804 - D21 -1.41735 -0.00043 -0.00039 0.00053 0.00015 -1.41720 - D22 1.23094 0.00005 0.00001 0.00122 0.00124 1.23218 - D23 -2.78568 0.00092 -0.00123 0.00229 0.00106 -2.78463 - D24 -0.13739 0.00140 -0.00084 0.00297 0.00214 -0.13525 - D25 -2.67806 -0.00008 -0.00267 0.00029 -0.00239 -2.68045 - D26 -0.06128 0.00013 -0.00255 0.00003 -0.00252 -0.06381 - D27 -1.30444 -0.00029 -0.00112 -0.00171 -0.00282 -1.30726 - D28 1.31234 -0.00008 -0.00099 -0.00197 -0.00296 1.30938 - D29 0.29913 -0.00002 0.00009 -0.00029 -0.00019 0.29893 - D30 2.91591 0.00019 0.00022 -0.00055 -0.00033 2.91558 - D31 1.95581 0.00056 0.00293 0.00522 0.00814 1.96395 - D32 -1.71059 0.00077 0.00306 0.00495 0.00800 -1.70259 - D33 1.97401 0.00964 0.00129 0.00398 0.00528 1.97929 - D34 -1.70494 0.00814 0.00228 0.00433 0.00662 -1.69832 - D35 -1.31556 0.00199 -0.00158 -0.00243 -0.00400 -1.31955 - D36 1.28868 0.00050 -0.00059 -0.00208 -0.00266 1.28601 - D37 -2.67095 0.00174 -0.00152 -0.00240 -0.00392 -2.67486 - D38 -0.06671 0.00025 -0.00053 -0.00206 -0.00258 -0.06930 - D39 0.31783 -0.00347 -0.00221 -0.00300 -0.00520 0.31263 - D40 2.92206 -0.00497 -0.00122 -0.00265 -0.00386 2.91820 - D41 -1.46218 0.00381 0.00796 0.00895 0.01691 -1.44527 - D42 1.16671 0.00351 0.00616 0.00541 0.01159 1.17831 - D43 -2.83312 0.00242 0.00607 0.00941 0.01546 -2.81766 - D44 -0.20423 0.00211 0.00427 0.00586 0.01014 -0.19409 - D45 1.81760 0.00265 0.00509 0.00827 0.01334 1.83094 - D46 -1.83670 0.00235 0.00329 0.00473 0.00803 -1.82867 - D47 0.16374 0.00094 0.00192 0.00286 0.00477 0.16851 - D48 2.79263 0.00064 0.00012 -0.00068 -0.00055 2.79209 - D49 -0.60743 -0.00047 -0.00109 -0.00286 -0.00393 -0.61136 - D50 1.49492 0.00106 -0.00152 -0.00322 -0.00472 1.49020 - D51 -2.70325 0.00088 -0.00145 -0.00314 -0.00456 -2.70781 - D52 3.02232 -0.00397 0.00224 0.00339 0.00556 3.02788 - D53 -1.15852 -0.00244 0.00180 0.00303 0.00477 -1.15375 - D54 0.92650 -0.00262 0.00187 0.00311 0.00493 0.93143 - D55 -1.51008 -0.00300 0.00318 0.00000 0.00323 -1.50685 - D56 0.58981 -0.00086 0.00083 -0.00008 0.00080 0.59060 - D57 2.69004 -0.00429 -0.00029 -0.00059 -0.00084 2.68921 - D58 1.05435 0.00018 0.00423 0.00289 0.00707 1.06142 - D59 -3.12895 0.00231 0.00188 0.00281 0.00464 -3.12431 - D60 -1.02871 -0.00111 0.00076 0.00230 0.00300 -1.02571 - D61 -0.69599 0.00279 0.00112 0.00080 0.00192 -0.69407 - D62 -2.77234 0.00032 0.00061 0.00049 0.00109 -2.77125 - D63 1.42947 0.00100 0.00066 0.00023 0.00088 1.43035 - D64 2.87886 0.00288 0.00047 -0.00013 0.00033 2.87919 - D65 0.80250 0.00041 -0.00004 -0.00043 -0.00049 0.80201 - D66 -1.27887 0.00108 0.00000 -0.00070 -0.00070 -1.27957 - D67 0.48415 0.00066 0.00029 0.00070 0.00099 0.48514 - D68 2.56625 0.00107 0.00031 0.00092 0.00124 2.56749 - D69 -1.60425 0.00047 0.00021 0.00049 0.00070 -1.60354 - D70 3.11487 -0.00086 -0.00042 -0.00109 -0.00152 3.11335 - D71 -1.08621 -0.00045 -0.00040 -0.00086 -0.00126 -1.08748 - D72 1.02648 -0.00104 -0.00049 -0.00130 -0.00180 1.02467 - D73 0.84100 -0.00096 0.00028 -0.00034 -0.00009 0.84091 - D74 2.92060 0.00126 0.00044 0.00107 0.00149 2.92209 - D75 -1.25553 0.00016 0.00028 0.00056 0.00083 -1.25470 - D76 -1.23599 -0.00190 0.00002 -0.00135 -0.00135 -1.23735 - D77 0.84361 0.00032 0.00017 0.00005 0.00022 0.84383 - D78 2.95066 -0.00078 0.00002 -0.00045 -0.00044 2.95022 - D79 2.93418 -0.00126 0.00013 -0.00087 -0.00076 2.93342 - D80 -1.26940 0.00095 0.00028 0.00054 0.00081 -1.26858 - D81 0.83766 -0.00014 0.00013 0.00003 0.00015 0.83781 - 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D118 2.89053 0.00289 0.00134 0.00128 0.00263 2.89317 - D119 -1.26734 0.00051 0.00046 0.00041 0.00088 -1.26645 - D120 0.80876 -0.00024 0.00015 -0.00008 0.00007 0.80884 - D121 2.57653 0.00033 -0.00037 -0.00048 -0.00085 2.57568 - D122 -1.59512 0.00021 -0.00039 -0.00058 -0.00097 -1.59609 - D123 0.49242 0.00026 -0.00040 -0.00071 -0.00110 0.49132 - D124 -1.10647 -0.00018 0.00054 0.00106 0.00159 -1.10488 - D125 1.00507 -0.00031 0.00052 0.00096 0.00148 1.00654 - D126 3.09261 -0.00026 0.00051 0.00084 0.00134 3.09395 - D127 -0.57582 0.00135 -0.00065 -0.00075 -0.00138 -0.57720 - D128 -2.67571 0.00346 0.00057 0.00146 0.00206 -2.67365 - D129 1.53793 0.00481 0.00358 0.00600 0.00959 1.54752 - D130 3.01627 -0.00592 -0.00391 -0.00649 -0.01041 3.00585 - D131 0.91637 -0.00380 -0.00268 -0.00428 -0.00697 0.90940 - D132 -1.15317 -0.00245 0.00032 0.00026 0.00055 -1.15262 - D133 2.55939 -0.00232 -0.00103 -0.00098 -0.00197 2.55742 - D134 -1.61441 -0.00524 -0.00285 -0.00421 -0.00701 -1.62142 - D135 0.47445 -0.00037 -0.00036 -0.00238 -0.00270 0.47176 - D136 -1.08855 -0.00065 -0.00121 -0.00105 -0.00231 -1.09086 - D137 1.02085 -0.00357 -0.00303 -0.00429 -0.00736 1.01349 - D138 3.10971 0.00130 -0.00054 -0.00246 -0.00304 3.10667 - D139 0.82048 -0.00151 -0.00012 -0.00051 -0.00063 0.81985 - D140 2.92408 -0.00224 -0.00016 -0.00107 -0.00123 2.92285 - D141 -1.25497 -0.00215 0.00311 0.00308 0.00619 -1.24878 - D142 -1.26843 -0.00012 -0.00062 -0.00097 -0.00159 -1.27002 - D143 0.83517 -0.00085 -0.00066 -0.00153 -0.00219 0.83298 - D144 2.93930 -0.00076 0.00261 0.00262 0.00523 2.94453 - D145 2.90953 0.00053 -0.00043 -0.00042 -0.00085 2.90869 - D146 -1.27005 -0.00019 -0.00047 -0.00098 -0.00145 -1.27150 - D147 0.83408 -0.00010 0.00280 0.00316 0.00598 0.84006 - Item Value Threshold Converged? - Maximum Force 0.015115 0.000015 NO - RMS Force 0.003003 0.000010 NO - Maximum Displacement 0.122408 0.000060 NO - RMS Displacement 0.024081 0.000040 NO - Predicted change in Energy=-1.853461D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 23:47:36 2022, MaxMem= 6039797760 cpu: 5.2 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.368609 42.097087 23.445902 - 2 8 0 37.090022 43.725868 23.185903 - 3 8 0 39.552105 43.671058 24.126231 - 4 6 0 37.744628 44.986338 23.347240 - 5 6 0 38.795685 44.847118 24.416075 - 6 6 0 35.971064 43.782656 22.297190 - 7 6 0 40.781235 43.604161 24.852155 - 8 1 0 38.207992 45.273467 22.373092 - 9 1 0 37.013955 45.743901 23.639248 - 10 1 0 39.449831 45.721266 24.398556 - 11 1 0 38.354479 44.756680 25.413822 - 12 1 0 36.317506 44.091441 21.326854 - 13 1 0 35.527226 42.791544 22.248809 - 14 1 0 35.243773 44.504388 22.669700 - 15 1 0 41.260647 42.667145 24.583542 - 16 1 0 41.416696 44.444309 24.568940 - 17 1 0 40.590859 43.629818 25.927766 - 18 8 0 39.692194 40.626455 24.162318 - 19 8 0 37.538267 41.598066 25.306496 - 20 6 0 39.213057 39.926383 25.314754 - 21 6 0 38.448697 40.907195 26.162632 - 22 6 0 40.656372 39.871942 23.425164 - 23 6 0 36.521463 42.311188 26.018463 - 24 1 0 38.575170 39.099546 24.989290 - 25 1 0 40.055364 39.524800 25.882506 - 26 1 0 37.895576 40.370936 26.936596 - 27 1 0 39.113672 41.633323 26.638435 - 28 1 0 41.543190 39.711907 24.041353 - 29 1 0 40.232801 38.907816 23.133399 - 30 1 0 40.916460 40.448299 22.541284 - 31 1 0 36.972972 43.065957 26.667091 - 32 1 0 35.884325 42.792321 25.282022 - 33 1 0 35.937733 41.612065 26.617723 - 34 8 0 37.138562 40.792007 22.389713 - 35 8 0 39.207337 42.162175 21.526038 - 36 6 0 37.733197 40.344379 21.162042 - 37 6 0 38.439532 41.522441 20.518094 - 38 6 0 36.183331 39.871436 22.923948 - 39 6 0 40.048707 43.173623 20.996986 - 40 1 0 38.426077 39.527248 21.385116 - 41 1 0 36.958244 39.973955 20.488927 - 42 1 0 39.083029 41.174714 19.707471 - 43 1 0 37.734699 42.271361 20.105537 - 44 1 0 35.350163 39.770009 22.228789 - 45 1 0 36.647676 38.897923 23.091043 - 46 1 0 35.834695 40.280164 23.867534 - 47 1 0 40.768322 42.730249 20.307566 - 48 1 0 39.426956 43.896357 20.482074 - 49 1 0 40.570448 43.633413 21.833374 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.086939 0.000000 - 3 O 2.083482 2.636110 0.000000 - 4 C 2.957509 1.429449 2.367227 0.000000 - 5 C 2.947253 2.383235 1.428039 1.505494 0.000000 - 6 C 3.147841 1.430070 4.022648 2.386835 3.687985 - 7 C 3.173260 4.051699 1.429056 3.660077 2.382754 - 8 H 3.356503 2.074989 2.729075 1.116294 2.168164 - 9 H 3.895090 2.069726 3.313010 1.092270 2.140617 - 10 H 3.900163 3.319766 2.070743 2.133800 1.091948 - 11 H 3.308526 2.761350 2.066585 2.166893 1.094688 - 12 H 3.560174 2.046091 4.298356 2.630490 4.031836 - 13 H 3.160501 2.047788 4.527462 3.307649 4.427782 - 14 H 4.020223 2.069104 4.623597 2.635453 3.972829 - 15 H 3.159601 4.524203 2.033738 4.389703 3.294900 - 16 H 4.007680 4.598811 2.066545 3.907740 2.656185 - 17 H 3.667057 4.447797 2.079961 4.074345 2.643800 - 18 O 2.104254 4.163058 3.048038 4.844166 4.322281 - 19 O 2.097689 3.037332 3.121837 3.919395 3.595871 - 20 C 2.986244 4.845140 3.943366 5.624104 5.019508 - 21 C 2.966964 4.318777 3.606019 5.006152 4.323639 - 22 C 3.191482 5.256315 4.017983 5.885692 5.403372 - 23 C 3.174248 3.216827 3.822901 3.973411 3.764395 - 24 H 3.377864 5.182734 4.753735 6.167694 5.780293 - 25 H 3.924135 5.806367 4.530919 6.449456 5.662533 - 26 H 3.922793 5.096292 4.640372 5.848778 5.215307 - 27 H 3.310961 4.515960 3.264316 4.893768 3.920266 - 28 H 4.015172 6.055938 4.432437 6.536856 5.836059 - 29 H 3.707333 5.752690 4.912997 6.571542 6.243866 - 30 H 3.166762 5.079333 3.841836 5.594988 5.230883 - 31 H 3.641781 3.545117 3.670701 3.912126 3.400278 - 32 H 3.166442 2.592090 3.944698 3.466673 3.667161 - 33 H 4.025525 4.192055 4.848781 5.034546 4.845690 - 34 O 2.081294 3.040364 4.138794 4.344720 4.826605 - 35 O 2.096087 3.111802 3.025987 3.664995 3.966193 - 36 C 2.948178 3.993013 4.812654 5.130595 5.656171 - 37 C 2.984512 3.713956 4.344310 4.526096 5.135618 - 38 C 3.162498 3.968294 5.218357 5.364611 5.814486 - 39 C 3.158932 3.721579 3.207215 3.757447 4.007595 - 40 H 3.294574 4.759862 5.094391 5.840888 6.133868 - 41 H 3.903911 4.622542 5.798851 5.823430 6.522760 - 42 H 3.916253 4.751837 5.096784 5.437620 5.978299 - 43 H 3.404446 3.466966 4.629049 4.228455 5.132343 - 44 H 4.000959 4.426285 6.039436 5.847605 6.514052 - 45 H 3.649956 4.849095 5.682441 6.191748 6.462396 - 46 H 3.146379 3.730059 5.038276 5.105549 5.470413 - 47 H 4.001084 4.775560 4.116614 4.844820 5.025164 - 48 H 3.625155 3.577851 3.653259 3.496778 4.096195 - 49 H 3.131875 3.735137 2.509110 3.479577 3.360537 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.449536 0.000000 - 8 H 2.689261 3.943845 0.000000 - 9 H 2.595231 4.499114 1.802826 0.000000 - 10 H 4.502862 2.541756 2.417683 2.551579 0.000000 - 11 H 4.042621 2.744616 3.087810 2.433253 1.777917 - 12 H 1.075603 5.708771 2.462872 2.926232 4.680080 - 13 H 1.087031 5.919659 3.655392 3.586098 5.347104 - 14 H 1.090236 6.019718 3.076695 2.368536 4.707511 - 15 H 5.869537 1.086272 4.582326 5.328463 3.555409 - 16 H 5.937469 1.090812 3.975555 4.683737 2.351214 - 17 H 5.877664 1.092630 4.584249 4.743511 2.831004 - 18 O 5.223707 3.244783 5.196047 5.799554 5.106041 - 19 O 4.035404 3.840271 4.749944 4.499174 4.634568 - 20 C 5.872568 4.024827 6.185050 6.441032 5.871640 - 21 C 5.417433 3.798909 5.786440 5.640893 5.223937 - 22 C 6.206296 3.997669 6.023113 6.913244 6.051267 - 23 C 4.039310 4.601924 4.990812 4.205559 4.777873 - 24 H 5.996690 5.017677 6.715401 6.957547 6.705310 - 25 H 6.904009 4.269625 6.983978 7.277334 6.400389 - 26 H 6.071876 4.808916 6.705072 6.365416 6.122369 - 27 H 5.774256 3.139390 5.680147 5.504616 4.673473 - 28 H 7.117702 4.048162 6.696087 7.553847 6.373550 - 29 H 6.528837 5.030960 6.723053 7.572907 6.974007 - 30 H 5.969461 3.913806 5.535914 6.669218 5.779675 - 31 H 4.540211 4.252825 4.983654 4.042388 4.281560 - 32 H 3.146031 4.982328 4.474079 3.561824 4.698092 - 33 H 4.835244 5.526770 6.047879 5.205923 5.843379 - 34 O 3.211790 5.219281 4.607325 5.108632 5.803017 - 35 O 3.700553 3.952155 3.375845 4.701632 4.580097 - 36 C 4.026837 5.790824 5.097841 5.984037 6.506364 - 37 C 3.790394 5.348011 4.191041 5.440092 5.805930 - 38 C 3.966803 6.228317 5.795225 5.973896 6.860394 - 39 C 4.323033 3.947694 3.113076 4.774683 4.291831 - 40 H 4.996745 5.847080 5.834612 6.761803 6.963818 - 41 H 4.330190 6.843348 5.761664 6.574185 7.384091 - 42 H 4.815841 5.937498 4.966991 6.373179 6.543085 - 43 H 3.193393 5.795525 3.791893 5.006508 5.768322 - 44 H 4.060977 7.146979 6.202907 6.359637 7.545372 - 45 H 4.994860 6.506650 6.602848 6.877652 7.491307 - 46 H 3.840837 6.040421 5.727038 5.594210 6.554143 - 47 H 5.299042 4.627869 4.158082 5.854697 5.236487 - 48 H 3.905222 4.584436 2.637850 4.382207 4.320839 - 49 H 4.625119 3.026272 2.926137 4.512647 3.492145 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.614663 0.000000 - 13 H 4.676797 1.778841 0.000000 - 14 H 4.155761 1.768237 1.786429 0.000000 - 15 H 3.674417 6.088455 6.191816 6.575791 0.000000 - 16 H 3.191955 6.052882 6.542209 6.458769 1.784062 - 17 H 2.556433 6.296271 6.314888 6.322277 1.783898 - 18 O 4.518241 5.606648 5.069131 6.087259 2.608044 - 19 O 3.264133 4.852291 3.849432 4.545779 3.939760 - 20 C 4.907010 6.452540 5.585206 6.611328 3.498439 - 21 C 3.922771 6.169777 5.234862 5.950790 3.673964 - 22 C 5.754489 6.405687 6.017975 7.164252 3.085474 - 23 C 3.115440 5.022160 3.928045 4.202003 4.964430 - 24 H 5.677333 6.590106 5.516435 6.759513 4.483769 - 25 H 5.521345 7.455183 6.661787 7.633468 3.607541 - 26 H 4.665211 6.913875 5.783060 6.505681 4.704588 - 27 H 3.439683 6.486431 5.785577 6.242595 3.146566 - 28 H 6.123829 7.338705 6.992081 8.033178 3.017819 - 29 H 6.552682 6.742634 6.165086 7.511793 4.158358 - 30 H 5.777316 5.991469 5.883892 6.974792 3.035221 - 31 H 2.517497 5.477170 4.656899 4.586758 4.783763 - 32 H 3.158756 4.185536 3.054161 3.188370 5.422950 - 33 H 4.144713 5.855325 4.543908 4.943076 5.795214 - 34 O 5.132477 3.562312 2.571849 4.177367 5.031959 - 35 O 4.751178 3.480354 3.802857 4.743813 3.717447 - 36 C 6.158898 4.008967 3.469292 5.077001 5.435515 - 37 C 5.868194 3.428826 3.617668 4.871785 5.079066 - 38 C 5.897369 4.514106 3.068113 4.734095 6.029045 - 39 C 4.988479 3.856561 4.707105 5.258925 3.819517 - 40 H 6.601709 5.028054 4.450273 6.045588 5.303176 - 41 H 7.005607 4.250454 3.617154 5.312250 6.521489 - 42 H 6.776704 4.333337 4.660072 5.882297 5.544858 - 43 H 5.893965 2.610123 3.120439 4.214980 5.713273 - 44 H 6.636056 4.519293 3.026785 4.756055 6.990858 - 45 H 6.529434 5.494907 4.138243 5.794905 6.141180 - 46 H 5.364654 4.605865 3.003638 4.430357 5.970871 - 47 H 6.000576 4.764615 5.589389 6.264814 4.304688 - 48 H 5.119815 3.228063 4.421522 4.759667 4.657835 - 49 H 4.357965 4.307421 5.129856 5.461823 2.995576 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786563 0.000000 - 18 O 4.208950 3.597859 0.000000 - 19 O 4.866960 3.719181 2.625371 0.000000 - 20 C 5.081724 3.998694 1.431008 2.366330 0.000000 - 21 C 4.884675 3.472275 2.371994 1.427989 1.505037 - 22 C 4.774187 4.515412 1.429100 4.030074 2.378377 - 23 C 5.533048 4.278667 4.041922 1.431548 3.664312 - 24 H 6.067739 5.046494 2.064722 2.723672 1.093840 - 25 H 5.270697 4.140046 2.074749 3.311495 1.092287 - 26 H 5.881875 4.347712 3.315079 2.071411 2.136295 - 27 H 4.181910 2.583239 2.734890 2.063300 2.162326 - 28 H 4.763400 4.451462 2.068143 4.604084 2.664032 - 29 H 5.840817 5.498545 2.074765 4.384097 2.614511 - 30 H 4.508850 4.657933 2.039195 4.514482 3.296379 - 31 H 5.103800 3.735458 4.429359 2.079779 4.087019 - 32 H 5.817618 4.823883 4.521568 2.040188 4.392623 - 33 H 6.499089 5.118491 4.593084 2.069112 3.907301 - 34 O 6.032476 5.699942 3.112968 3.052395 3.688997 - 35 O 4.398711 4.841829 3.089255 4.170836 4.399224 - 36 C 6.479549 6.455421 3.594287 4.334308 4.428287 - 37 C 5.814652 6.191429 3.956302 4.873068 5.114069 - 38 C 7.141798 6.524925 3.796806 3.239388 3.859820 - 39 C 4.030496 4.981428 4.078541 5.230351 5.466809 - 40 H 6.577084 6.492537 3.244097 4.522579 4.027494 - 41 H 7.517205 7.492809 4.625369 5.116946 5.326824 - 42 H 6.306357 6.855155 4.529607 5.823624 5.746031 - 43 H 6.180677 6.625813 4.795307 5.248036 5.900882 - 44 H 8.008009 7.486351 4.829624 4.195459 4.946675 - 45 H 7.462582 6.781336 3.661222 3.604463 3.547365 - 46 H 6.999343 6.171372 3.884213 2.590296 3.692281 - 47 H 4.638718 5.694502 4.521406 6.058416 5.945793 - 48 H 4.578405 5.575058 4.930194 5.667834 6.257895 - 49 H 2.976073 4.094444 3.903473 5.039776 5.263515 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.665966 0.000000 - 23 C 2.388768 5.456427 0.000000 - 24 H 2.158778 2.715601 3.948615 0.000000 - 25 H 2.137959 2.553478 4.502322 1.780351 0.000000 - 26 H 1.092034 4.494569 2.548673 2.422867 2.547889 - 27 H 1.093546 3.975865 2.750167 3.070780 2.429832 - 28 H 3.937565 1.091671 5.990239 3.175328 2.374548 - 29 H 4.044353 1.092739 5.803496 2.495762 2.823072 - 30 H 4.406200 1.086773 5.905686 3.646026 3.571848 - 31 H 2.663174 5.854849 1.092820 4.595049 4.759886 - 32 H 3.302299 5.894826 1.086177 4.578529 5.332434 - 33 H 2.647431 5.957015 1.090242 3.990066 4.674624 - 34 O 3.995577 3.780696 3.982028 3.418489 4.723679 - 35 O 4.862973 3.309312 5.236220 4.666202 5.162723 - 36 C 5.082775 3.726912 5.377867 4.111734 5.324185 - 37 C 5.677977 4.011182 5.878364 5.087279 5.947974 - 38 C 4.085798 4.501034 3.955091 3.253051 4.885269 - 39 C 5.863499 4.143236 6.196811 5.891341 6.097726 - 40 H 4.972869 3.042174 5.731124 3.632524 4.783419 - 41 H 5.939976 4.723139 6.019070 4.861307 6.235750 - 42 H 6.491768 4.241917 6.905201 5.697531 6.465192 - 43 H 6.249731 5.031232 6.036242 5.883692 6.804590 - 44 H 5.135097 5.440364 4.710750 4.297739 5.962273 - 45 H 4.088460 4.138839 4.498454 2.712789 4.449447 - 46 H 3.534635 4.859105 3.036973 3.187852 4.737587 - 47 H 6.556370 4.231060 7.129219 6.317473 6.470175 - 48 H 6.493136 5.135091 6.450290 6.637012 6.976394 - 49 H 5.538643 4.085320 5.971392 5.873405 5.791500 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779404 0.000000 - 28 H 4.703386 4.042181 0.000000 - 29 H 4.697622 4.578877 1.785514 0.000000 - 30 H 5.333901 4.630440 1.784732 1.786359 0.000000 - 31 H 2.861288 2.576016 6.247483 6.356382 6.278974 - 32 H 3.556101 3.689420 6.561323 6.214113 6.190999 - 33 H 2.339921 3.176078 6.455186 6.156386 6.539070 - 34 O 4.628663 4.760306 4.826517 3.698318 3.796527 - 35 O 5.848367 5.140531 4.217443 3.771743 2.624728 - 36 C 5.776898 5.792924 4.817313 3.492562 3.470774 - 37 C 6.543625 6.158355 5.032304 4.109976 3.373760 - 38 C 4.391199 5.048619 5.477420 4.167810 4.783483 - 39 C 6.911584 5.922226 4.846145 4.774439 3.250422 - 40 H 5.640229 5.701378 4.099523 2.589294 2.896044 - 41 H 6.527528 6.724271 5.806042 4.341959 4.483820 - 42 H 7.369963 6.946188 5.193720 4.265887 3.452484 - 43 H 7.092310 6.707266 6.045332 5.169322 4.402274 - 44 H 5.385508 6.089411 6.453088 5.040025 5.616173 - 45 H 4.302941 5.113467 5.052892 3.585389 4.574758 - 46 H 3.697920 4.501180 5.739341 4.665365 5.254668 - 47 H 7.600202 6.634834 4.863329 4.783630 3.196676 - 48 H 7.512295 6.566602 5.886980 5.706528 4.283466 - 49 H 6.621297 5.404736 4.604302 4.912773 3.281130 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.782820 0.000000 - 33 H 1.785486 1.783243 0.000000 - 34 O 4.847085 3.733607 4.471080 0.000000 - 35 O 5.677996 5.054395 6.076034 2.627380 0.000000 - 36 C 6.187931 5.136631 5.881767 1.435666 2.368537 - 37 C 6.507181 5.553079 6.593369 2.393536 1.419414 - 38 C 4.983935 3.765831 4.090731 1.430149 4.043050 - 39 C 6.451498 5.987403 7.136614 4.010078 1.418036 - 40 H 6.521751 5.683932 6.157800 2.065557 2.751921 - 41 H 6.908719 5.663060 6.425496 2.077188 3.304894 - 42 H 7.514350 6.627517 7.604982 3.334942 2.073094 - 43 H 6.653240 5.521890 6.787660 2.785916 2.049001 - 44 H 5.761537 4.329195 4.795952 2.066095 4.592832 - 45 H 5.501494 4.533148 4.506447 2.078554 4.433559 - 46 H 4.110211 2.883431 3.057470 2.036174 4.516556 - 47 H 7.413565 6.971549 8.025149 4.611646 2.060111 - 48 H 6.705672 6.067011 7.418818 4.302653 2.036045 - 49 H 6.052162 5.878806 6.959734 4.490093 2.029056 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.517039 0.000000 - 38 C 2.393757 3.688413 0.000000 - 39 C 3.659707 2.354822 5.436796 0.000000 - 40 H 1.094325 2.175478 2.741602 4.009941 0.000000 - 41 H 1.091260 2.143099 2.557407 4.477383 1.776861 - 42 H 2.151112 1.091839 4.522445 2.567298 2.441357 - 43 H 2.197604 1.108094 4.013704 2.638823 3.105717 - 44 H 2.673331 3.942295 1.089818 5.931125 3.198744 - 45 H 2.644170 4.088876 1.091450 5.850957 2.543412 - 46 H 3.305770 4.421218 1.085799 5.862597 3.666680 - 47 H 3.954048 2.631804 6.003367 1.090746 4.111745 - 48 H 3.993460 2.571339 5.716978 1.083537 4.572347 - 49 H 4.395273 3.275205 5.881209 1.087734 4.654015 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.562656 0.000000 - 43 H 2.455187 1.782998 0.000000 - 44 H 2.377948 4.718530 4.055979 0.000000 - 45 H 2.832897 4.750082 4.634106 1.785373 0.000000 - 46 H 3.573669 5.353318 4.661276 1.783400 1.781703 - 47 H 4.706033 2.370658 3.074779 6.466109 6.278072 - 48 H 4.634633 2.850550 2.376158 6.057887 6.286132 - 49 H 5.314808 3.574504 3.589161 6.506429 6.276522 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.558732 0.000000 - 48 H 6.119030 1.785924 0.000000 - 49 H 6.148938 1.784082 1.789617 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3666317 0.3645030 0.3195294 - Leave Link 202 at Wed May 18 23:47:36 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.2855036337 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2875 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.24D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 185 - GePol: Fraction of low-weight points (<1% of avg) = 6.43% - GePol: Cavity surface area = 367.689 Ang**2 - GePol: Cavity volume = 458.277 Ang**3 - Leave Link 301 at Wed May 18 23:47:36 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51031 LenP2D= 108393. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 23:47:37 2022, MaxMem= 6039797760 cpu: 40.4 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 23:47:38 2022, MaxMem= 6039797760 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.010218 0.025909 -0.025255 - Rot= 1.000000 -0.000171 -0.000011 0.000067 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.009314 0.043654 -0.053405 - Rot= 1.000000 -0.000336 0.000011 0.000079 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.96D-01 - Max alpha theta= 0.594 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 23:47:39 2022, MaxMem= 6039797760 cpu: 37.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24796875. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 693. - Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 621 454. - Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1450. - Iteration 1 A^-1*A deviation from orthogonality is 5.13D-15 for 693 454. - E= -1126.64075426417 - DIIS: error= 6.05D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64075426417 IErMin= 1 ErrMin= 6.05D-04 - ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-04 BMatP= 4.91D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 32.088 Goal= None Shift= 0.000 - RMSDP=6.51D-05 MaxDP=2.86D-03 OVMax= 3.00D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.51D-05 CP: 1.00D+00 - E= -1126.64135102418 Delta-E= -0.000596760014 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64135102418 IErMin= 2 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 4.91D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: -0.277D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.276D-01 0.103D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.24D-05 MaxDP=5.43D-04 DE=-5.97D-04 OVMax= 1.05D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.09D-05 CP: 1.00D+00 1.09D+00 - E= -1126.64139212077 Delta-E= -0.000041096584 Rises=F Damp=F - DIIS: error= 8.11D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64139212077 IErMin= 3 ErrMin= 8.11D-05 - ErrMax= 8.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.88D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.584D-01 0.352D+00 0.707D+00 - Coeff: -0.584D-01 0.352D+00 0.707D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.57D-06 MaxDP=2.49D-04 DE=-4.11D-05 OVMax= 4.19D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.57D-06 CP: 1.00D+00 1.13D+00 9.84D-01 - E= -1126.64140059929 Delta-E= -0.000008478521 Rises=F Damp=F - DIIS: error= 3.91D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64140059929 IErMin= 4 ErrMin= 3.91D-05 - ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.219D-01 0.265D-01 0.291D+00 0.704D+00 - Coeff: -0.219D-01 0.265D-01 0.291D+00 0.704D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.66D-06 MaxDP=1.07D-04 DE=-8.48D-06 OVMax= 1.66D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.20D-06 CP: 1.00D+00 1.14D+00 1.07D+00 1.06D+00 - E= -1126.64140205060 Delta-E= -0.000001451309 Rises=F Damp=F - DIIS: error= 7.72D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64140205060 IErMin= 5 ErrMin= 7.72D-06 - ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.72D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.198D-02-0.408D-01-0.216D-01 0.170D+00 0.890D+00 - Coeff: 0.198D-02-0.408D-01-0.216D-01 0.170D+00 0.890D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.87D-07 MaxDP=7.23D-05 DE=-1.45D-06 OVMax= 6.76D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.81D-07 CP: 1.00D+00 1.15D+00 1.12D+00 1.21D+00 1.21D+00 - E= -1126.64140218708 Delta-E= -0.000000136479 Rises=F Damp=F - DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64140218708 IErMin= 6 ErrMin= 1.86D-06 - ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 1.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-02-0.128D-01-0.203D-01 0.849D-02 0.227D+00 0.796D+00 - Coeff: 0.168D-02-0.128D-01-0.203D-01 0.849D-02 0.227D+00 0.796D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.36D-07 MaxDP=2.44D-05 DE=-1.36D-07 OVMax= 1.56D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.01D-07 CP: 1.00D+00 1.15D+00 1.13D+00 1.24D+00 1.31D+00 - CP: 1.22D+00 - E= -1126.64140219525 Delta-E= -0.000000008170 Rises=F Damp=F - DIIS: error= 4.94D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64140219525 IErMin= 7 ErrMin= 4.94D-07 - ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 6.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.121D-03 0.155D-02-0.742D-03-0.137D-01-0.532D-01 0.122D+00 - Coeff-Com: 0.944D+00 - Coeff: 0.121D-03 0.155D-02-0.742D-03-0.137D-01-0.532D-01 0.122D+00 - Coeff: 0.944D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=1.11D-05 DE=-8.17D-09 OVMax= 7.51D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.78D-08 CP: 1.00D+00 1.15D+00 1.13D+00 1.25D+00 1.35D+00 - CP: 1.37D+00 1.19D+00 - E= -1126.64140219608 Delta-E= -0.000000000836 Rises=F Damp=F - DIIS: error= 2.36D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64140219608 IErMin= 8 ErrMin= 2.36D-07 - ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 4.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.725D-04 0.155D-02 0.123D-02-0.599D-02-0.382D-01-0.130D-01 - Coeff-Com: 0.379D+00 0.675D+00 - Coeff: -0.725D-04 0.155D-02 0.123D-02-0.599D-02-0.382D-01-0.130D-01 - Coeff: 0.379D+00 0.675D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.25D-08 MaxDP=2.20D-06 DE=-8.36D-10 OVMax= 1.89D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 9.27D-09 CP: 1.00D+00 1.15D+00 1.13D+00 1.26D+00 1.36D+00 - CP: 1.40D+00 1.28D+00 1.03D+00 - E= -1126.64140219616 Delta-E= -0.000000000081 Rises=F Damp=F - DIIS: error= 6.16D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64140219616 IErMin= 9 ErrMin= 6.16D-08 - ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.04D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.407D-04 0.319D-03 0.517D-03-0.113D-03-0.550D-02-0.232D-01 - Coeff-Com: -0.536D-02 0.231D+00 0.802D+00 - Coeff: -0.407D-04 0.319D-03 0.517D-03-0.113D-03-0.550D-02-0.232D-01 - Coeff: -0.536D-02 0.231D+00 0.802D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.54D-09 MaxDP=7.92D-07 DE=-8.09D-11 OVMax= 8.28D-07 - - Error on total polarization charges = 0.04027 - SCF Done: E(RwB97X) = -1126.64140220 A.U. after 9 cycles - NFock= 9 Conv=0.85D-08 -V/T= 2.0042 - KE= 1.121934704498D+03 PE=-6.688187425343D+03 EE= 2.396325815015D+03 - Leave Link 502 at Wed May 18 23:53:57 2022, MaxMem= 6039797760 cpu: 10536.4 elap: 378.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51031 LenP2D= 108393. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 198 - Leave Link 701 at Wed May 18 23:54:02 2022, MaxMem= 6039797760 cpu: 134.5 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 18 23:54:02 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 18 23:57:18 2022, MaxMem= 6039797760 cpu: 5462.7 elap: 195.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45062042D+02 1.59092412D+02 8.86599064D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000199866 -0.001519470 0.000476538 - 2 8 0.001870972 -0.001762937 0.004684388 - 3 8 -0.000753176 0.000086462 0.000986049 - 4 6 0.003486494 0.003983519 -0.012512449 - 5 6 -0.000810142 0.000373674 -0.000303739 - 6 6 -0.001811625 0.000778375 0.007890215 - 7 6 0.001159475 -0.000863539 0.000433765 - 8 1 -0.005976407 -0.002333273 0.011116951 - 9 1 0.000556491 0.000631431 -0.000790846 - 10 1 -0.000298520 0.000329064 0.000084717 - 11 1 -0.000009262 -0.000110272 -0.000173626 - 12 1 0.000983981 0.019204392 -0.004531501 - 13 1 0.000610767 0.000027747 0.000058138 - 14 1 -0.000712819 -0.000212412 0.000776966 - 15 1 0.000914633 -0.000516774 0.000046234 - 16 1 0.000083240 0.000065666 0.000089047 - 17 1 -0.000303738 0.000127867 -0.000139204 - 18 8 -0.000466714 0.000212720 0.000910988 - 19 8 -0.001282902 0.000508511 -0.001011229 - 20 6 0.000594627 0.000717263 0.000492370 - 21 6 -0.000510638 -0.000905719 0.000344600 - 22 6 0.000646361 -0.000539791 -0.000589108 - 23 6 0.000533906 -0.000109553 0.000274360 - 24 1 -0.000289694 -0.000269334 -0.000111872 - 25 1 -0.000096961 -0.000016492 -0.000199143 - 26 1 0.000107682 0.000008363 0.000392341 - 27 1 0.000732718 0.000425323 0.000347830 - 28 1 -0.000087954 -0.000000051 -0.000456565 - 29 1 0.000329681 -0.000101654 -0.000136470 - 30 1 0.000197433 0.000087442 -0.000474059 - 31 1 -0.000070273 -0.000310838 0.000109481 - 32 1 -0.000281657 0.000265004 -0.000360173 - 33 1 0.000061288 -0.000218591 0.000156052 - 34 8 0.003069798 0.000670566 -0.003710049 - 35 8 0.001334420 -0.006845856 0.007078176 - 36 6 -0.001496648 0.003605988 -0.002190062 - 37 6 -0.010978280 0.001086952 -0.000932552 - 38 6 0.000262095 -0.000226663 -0.000197015 - 39 6 0.006019429 0.000969194 0.001996070 - 40 1 0.000439556 0.000825036 -0.000587307 - 41 1 -0.000536494 -0.000406241 0.000174094 - 42 1 0.000660851 -0.000880403 0.000380699 - 43 1 0.008717828 -0.025266019 -0.012009834 - 44 1 -0.000671046 -0.000240189 -0.000269354 - 45 1 0.000262009 -0.000535899 0.000016279 - 46 1 -0.000420401 0.000415351 0.000947446 - 47 1 0.000126934 0.000699484 -0.000654983 - 48 1 -0.005938209 0.007111166 0.003317460 - 49 1 -0.000158974 0.000975412 -0.001240116 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.025266019 RMS 0.003803438 - Leave Link 716 at Wed May 18 23:57:18 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.027961285 RMS 0.004726589 - Search for a local minimum. - Step number 32 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .47266D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Iteration 1 RMS(Cart)= 0.02410277 RMS(Int)= 0.00017068 - Iteration 2 RMS(Cart)= 0.00028842 RMS(Int)= 0.00000004 - Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 30 - DE= 4.73D-03 DEPred=-1.85D-02 R=-2.55D-01 - Trust test=-2.55D-01 RLast= 5.41D-02 DXMaxT set to 5.00D-02 - ITU= -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 - ITU= -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.70423. - Iteration 1 RMS(Cart)= 0.00942664 RMS(Int)= 0.00003191 - Iteration 2 RMS(Cart)= 0.00004761 RMS(Int)= 0.00001276 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 - ITry= 1 IFail=0 DXMaxC= 5.97D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95909 0.00593 -0.00577 0.00000 -0.02113 3.93796 - 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R21 2.06440 0.00003 0.00004 0.00000 0.00041 2.06481 - R22 2.70336 0.00088 0.00037 0.00000 0.00121 2.70458 - R23 2.70186 0.00091 -0.00037 0.00000 -0.00162 2.70024 - R24 2.70082 0.00002 -0.00094 0.00000 -0.00325 2.69757 - R25 2.70440 0.00022 0.00025 0.00000 0.00108 2.70549 - R26 2.84446 0.00048 0.00020 0.00000 -0.00016 2.84430 - R27 2.06763 0.00013 -0.00012 0.00000 -0.00069 2.06694 - R28 2.06397 -0.00012 0.00001 0.00000 0.00016 2.06413 - R29 2.06378 0.00019 -0.00001 0.00000 -0.00014 2.06363 - R30 2.06697 0.00064 -0.00007 0.00000 -0.00054 2.06643 - R31 2.06220 0.00000 0.00016 0.00000 0.00091 2.06312 - R32 2.06565 -0.00036 -0.00014 0.00000 -0.00081 2.06484 - R33 2.05298 0.00053 0.00007 0.00000 0.00079 2.05377 - R34 2.06528 -0.00020 -0.00002 0.00000 -0.00017 2.06511 - R35 2.05276 0.00071 -0.00001 0.00000 -0.00019 2.05257 - R36 2.06048 0.00008 -0.00006 0.00000 -0.00028 2.06020 - R37 2.71673 -0.00315 -0.00045 0.00000 -0.00415 2.71258 - R38 2.70354 0.00047 -0.00008 0.00000 -0.00104 2.70251 - R39 2.69223 0.00178 -0.00501 0.00000 -0.01493 2.67730 - R40 2.68017 0.01372 0.00094 0.00000 0.00047 2.68064 - R41 2.86190 -0.00399 0.00297 0.00000 0.00787 2.86977 - R42 2.06761 -0.00018 0.00012 0.00000 0.00048 2.06809 - R43 2.06277 0.00013 -0.00010 0.00000 -0.00069 2.06209 - R44 2.06322 0.00032 0.00003 0.00000 0.00008 2.06330 - R45 2.06541 0.00251 0.01118 0.00000 0.03976 2.10517 - R46 2.06015 0.00046 -0.00013 0.00000 -0.00082 2.05933 - R47 2.06272 0.00052 -0.00002 0.00000 -0.00020 2.06252 - R48 2.05297 0.00053 -0.00020 0.00000 -0.00130 2.05167 - R49 2.06129 0.00040 -0.00002 0.00000 -0.00010 2.06119 - R50 2.06148 -0.00195 -0.00609 0.00000 -0.01998 2.04150 - R51 2.05526 -0.00124 0.00010 0.00000 0.00036 2.05562 - A1 1.36784 0.00075 0.00185 0.00000 0.00252 1.37036 - A2 1.63308 -0.00789 -0.00251 0.00000 -0.01111 1.62198 - A3 1.64494 -0.00013 -0.00548 0.00000 -0.01549 1.62945 - A4 1.66952 0.01283 0.00228 0.00000 0.01056 1.68008 - A5 1.62876 -0.00029 0.00101 0.00000 0.00258 1.63134 - A6 1.69085 -0.00249 -0.00094 0.00000 -0.00580 1.68505 - A7 1.61331 0.00364 -0.00034 0.00000 0.00551 1.61882 - A8 1.35040 0.00016 -0.00031 0.00000 -0.00096 1.34944 - A9 1.66867 0.00070 0.00305 0.00000 0.01164 1.68032 - A10 1.65204 -0.00511 -0.00005 0.00000 0.00064 1.65268 - A11 1.63574 0.00063 0.00126 0.00000 0.00336 1.63910 - A12 1.36189 -0.00096 0.00066 0.00000 -0.00083 1.36106 - A13 1.96897 0.00021 0.00045 0.00000 0.00681 1.97578 - A14 2.22706 0.00234 -0.01007 0.00000 -0.03802 2.18903 - A15 1.95389 -0.00089 0.00957 0.00000 0.03089 1.98478 - A16 1.97292 -0.00173 -0.00214 0.00000 -0.00631 1.96661 - A17 2.23052 0.00229 0.00226 0.00000 0.01010 2.24062 - A18 1.97657 -0.00093 -0.00011 0.00000 -0.00412 1.97245 - A19 1.90086 -0.00275 -0.00115 0.00000 -0.00729 1.89357 - A20 1.89090 0.00116 0.00092 0.00000 0.00485 1.89575 - A21 1.91183 0.00132 0.00003 0.00000 0.00105 1.91289 - A22 1.93176 0.00203 -0.00025 0.00000 0.00016 1.93192 - A23 1.91608 -0.00039 0.00086 0.00000 0.00393 1.92002 - A24 1.91213 -0.00136 -0.00041 0.00000 -0.00271 1.90942 - A25 1.87480 0.00508 0.00090 0.00000 0.00356 1.87836 - A26 1.91594 -0.00053 -0.00039 0.00000 0.00002 1.91596 - 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A45 1.96547 0.00064 -0.00022 0.00000 -0.00184 1.96363 - A46 1.97453 0.00047 0.00072 0.00000 0.00251 1.97704 - A47 2.22213 -0.00111 -0.00125 0.00000 -0.00434 2.21778 - A48 1.97659 0.00061 0.00048 0.00000 0.00150 1.97809 - A49 1.88080 0.00002 -0.00017 0.00000 -0.00032 1.88048 - A50 1.90226 0.00006 0.00011 0.00000 0.00011 1.90237 - A51 1.91759 0.00011 0.00015 0.00000 0.00054 1.91814 - A52 1.94276 0.00005 0.00028 0.00000 0.00094 1.94370 - A53 1.91706 -0.00021 -0.00036 0.00000 -0.00140 1.91566 - A54 1.90321 -0.00003 0.00000 0.00000 0.00013 1.90334 - A55 1.87694 -0.00021 -0.00027 0.00000 -0.00032 1.87661 - A56 1.91721 0.00005 0.00002 0.00000 0.00007 1.91728 - A57 1.90492 -0.00000 -0.00006 0.00000 -0.00074 1.90419 - A58 1.91340 0.00035 0.00017 0.00000 0.00076 1.91416 - A59 1.94853 -0.00005 0.00021 0.00000 0.00043 1.94896 - A60 1.90268 -0.00014 -0.00009 0.00000 -0.00021 1.90246 - A61 1.91303 -0.00018 -0.00031 0.00000 -0.00166 1.91137 - A62 1.91980 0.00047 -0.00002 0.00000 0.00005 1.91985 - A63 1.87598 0.00009 0.00006 0.00000 0.00060 1.87658 - 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A83 1.90810 0.00080 0.00100 0.00000 0.00256 1.91066 - A84 1.89811 0.00072 0.00014 0.00000 0.00057 1.89868 - A85 1.87582 0.00070 0.00056 0.00000 0.00067 1.87649 - A86 1.92937 0.00007 0.00040 0.00000 0.00148 1.93084 - A87 1.89237 -0.00137 -0.00578 0.00000 -0.01863 1.87374 - A88 1.92351 -0.00212 -0.00148 0.00000 -0.00489 1.91862 - A89 1.95265 0.00320 0.00601 0.00000 0.02125 1.97389 - A90 1.89023 -0.00046 0.00022 0.00000 -0.00014 1.89009 - A91 1.90952 0.00044 0.00003 0.00000 0.00001 1.90952 - A92 1.92535 -0.00010 0.00002 0.00000 0.00001 1.92536 - A93 1.87232 0.00006 -0.00000 0.00000 -0.00020 1.87212 - A94 1.91767 -0.00027 -0.00004 0.00000 -0.00011 1.91756 - A95 1.92153 -0.00017 0.00001 0.00000 0.00032 1.92185 - A96 1.91699 0.00005 -0.00001 0.00000 -0.00002 1.91697 - A97 1.91505 -0.00248 -0.00111 0.00000 -0.00129 1.91376 - A98 1.89278 0.01162 0.00272 0.00000 -0.00133 1.89144 - A99 1.87348 0.00205 0.00002 0.00000 0.00121 1.87469 - A100 1.92968 -0.00704 -0.00231 0.00000 -0.00433 1.92535 - A101 1.91908 -0.00147 -0.00005 0.00000 0.00006 1.91913 - A102 1.93272 -0.00225 0.00082 0.00000 0.00577 1.93849 - A103 2.99659 0.00046 0.00286 0.00000 0.00510 3.00170 - A104 3.01278 0.00063 -0.00363 0.00000 -0.01297 2.99980 - A105 3.30260 0.00494 -0.00023 0.00000 -0.00055 3.30206 - A106 2.96556 -0.00747 -0.00241 0.00000 -0.01086 2.95471 - A107 2.96180 0.00093 -0.00033 0.00000 0.00199 2.96379 - A108 3.27471 0.00026 -0.00101 0.00000 0.00015 3.27486 - D1 0.18691 0.00280 0.00142 0.00000 0.00616 0.19307 - D2 2.74727 0.00571 0.00492 0.00000 0.01753 2.76480 - D3 1.86760 0.00187 0.00103 0.00000 0.00254 1.87014 - D4 -1.85522 0.00478 0.00453 0.00000 0.01391 -1.84131 - D5 -2.77489 0.00187 0.00176 0.00000 0.00417 -2.77072 - D6 -0.21452 0.00478 0.00526 0.00000 0.01554 -0.19899 - D7 -1.40711 0.00160 0.00205 0.00000 0.00239 -1.40472 - D8 1.15326 0.00451 0.00555 0.00000 0.01376 1.16701 - D9 0.29897 -0.00459 -0.00154 0.00000 -0.00581 0.29317 - D10 2.93057 -0.00591 -0.00176 0.00000 -0.00851 2.92206 - D11 -2.66659 0.00288 0.00087 0.00000 0.00505 -2.66154 - D12 -0.03499 0.00156 0.00065 0.00000 0.00234 -0.03265 - 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D49 -0.60743 -0.00047 -0.00109 0.00000 -0.00500 -0.61243 - D50 1.49492 0.00106 -0.00152 0.00000 -0.00622 1.48870 - D51 -2.70325 0.00088 -0.00145 0.00000 -0.00599 -2.70923 - D52 3.02232 -0.00397 0.00224 0.00000 0.00775 3.03007 - D53 -1.15852 -0.00244 0.00180 0.00000 0.00653 -1.15199 - D54 0.92650 -0.00262 0.00187 0.00000 0.00676 0.93326 - D55 -1.51008 -0.00300 0.00318 0.00000 0.00647 -1.50361 - D56 0.58981 -0.00086 0.00083 0.00000 0.00167 0.59148 - D57 2.69004 -0.00429 -0.00029 0.00000 -0.00109 2.68895 - D58 1.05435 0.00018 0.00423 0.00000 0.01127 1.06562 - D59 -3.12895 0.00231 0.00188 0.00000 0.00647 -3.12248 - D60 -1.02871 -0.00111 0.00076 0.00000 0.00371 -1.02500 - D61 -0.69599 0.00279 0.00112 0.00000 0.00303 -0.69296 - D62 -2.77234 0.00032 0.00061 0.00000 0.00169 -2.77065 - D63 1.42947 0.00100 0.00066 0.00000 0.00153 1.43100 - D64 2.87886 0.00288 0.00047 0.00000 0.00080 2.87965 - D65 0.80250 0.00041 -0.00004 0.00000 -0.00055 0.80196 - D66 -1.27887 0.00108 0.00000 0.00000 -0.00071 -1.27958 - D67 0.48415 0.00066 0.00029 0.00000 0.00128 0.48543 - D68 2.56625 0.00107 0.00031 0.00000 0.00155 2.56780 - D69 -1.60425 0.00047 0.00021 0.00000 0.00092 -1.60333 - D70 3.11487 -0.00086 -0.00042 0.00000 -0.00194 3.11293 - D71 -1.08621 -0.00045 -0.00040 0.00000 -0.00166 -1.08788 - D72 1.02648 -0.00104 -0.00049 0.00000 -0.00230 1.02418 - D73 0.84100 -0.00096 0.00028 0.00000 0.00017 0.84117 - D74 2.92060 0.00126 0.00044 0.00000 0.00191 2.92252 - D75 -1.25553 0.00016 0.00028 0.00000 0.00110 -1.25443 - D76 -1.23599 -0.00190 0.00002 0.00000 -0.00135 -1.23734 - D77 0.84361 0.00032 0.00017 0.00000 0.00039 0.84400 - D78 2.95066 -0.00078 0.00002 0.00000 -0.00042 2.95024 - D79 2.93418 -0.00126 0.00013 0.00000 -0.00065 2.93353 - D80 -1.26940 0.00095 0.00028 0.00000 0.00109 -1.26830 - D81 0.83766 -0.00014 0.00013 0.00000 0.00027 0.83793 - D82 -0.62352 -0.00003 -0.00021 0.00000 -0.00022 -0.62375 - D83 1.48695 0.00008 0.00008 0.00000 0.00079 1.48773 - D84 -2.71181 0.00015 0.00024 0.00000 0.00134 -2.71047 - D85 2.93436 -0.00029 -0.00078 0.00000 -0.00305 2.93131 - D86 -1.23835 -0.00018 -0.00048 0.00000 -0.00204 -1.24040 - D87 0.84607 -0.00011 -0.00033 0.00000 -0.00149 0.84459 - D88 2.51250 -0.00021 -0.00015 0.00000 -0.00056 2.51195 - D89 -1.66547 -0.00022 -0.00030 0.00000 -0.00134 -1.66681 - D90 0.42617 -0.00004 -0.00016 0.00000 -0.00048 0.42569 - D91 -1.11695 0.00002 0.00026 0.00000 0.00109 -1.11586 - D92 0.98826 0.00001 0.00011 0.00000 0.00030 0.98856 - D93 3.07990 0.00019 0.00025 0.00000 0.00117 3.08106 - D94 -0.70980 0.00002 -0.00022 0.00000 -0.00025 -0.71005 - D95 -2.79115 -0.00031 -0.00028 0.00000 -0.00102 -2.79217 - D96 1.40687 -0.00017 -0.00016 0.00000 -0.00035 1.40652 - D97 2.88038 0.00038 0.00023 0.00000 0.00165 2.88204 - D98 0.79903 0.00005 0.00017 0.00000 0.00089 0.79992 - D99 -1.28613 0.00019 0.00029 0.00000 0.00156 -1.28458 - D100 -1.55784 -0.00003 0.00008 0.00000 0.00073 -1.55712 - D101 0.53082 -0.00005 -0.00011 0.00000 -0.00007 0.53075 - D102 2.61703 -0.00018 -0.00013 0.00000 -0.00032 2.61671 - D103 1.05843 0.00014 0.00027 0.00000 0.00097 1.05940 - D104 -3.13609 0.00012 0.00008 0.00000 0.00017 -3.13592 - D105 -1.04988 -0.00001 0.00005 0.00000 -0.00008 -1.04996 - D106 0.85233 -0.00008 0.00008 0.00000 -0.00019 0.85214 - D107 2.93612 0.00006 0.00005 0.00000 0.00014 2.93626 - D108 -1.23680 0.00009 0.00019 0.00000 0.00066 -1.23613 - D109 -1.23259 -0.00020 -0.00011 0.00000 -0.00068 -1.23327 - D110 0.85120 -0.00006 -0.00014 0.00000 -0.00036 0.85084 - D111 2.96146 -0.00003 0.00001 0.00000 0.00017 2.96164 - D112 2.94096 -0.00005 -0.00005 0.00000 -0.00052 2.94044 - D113 -1.25844 0.00008 -0.00009 0.00000 -0.00020 -1.25864 - D114 0.85183 0.00012 0.00006 0.00000 0.00033 0.85216 - D115 -0.71029 0.00277 0.00259 0.00000 0.00764 -0.70266 - D116 1.41502 0.00039 0.00172 0.00000 0.00500 1.42003 - D117 -2.79206 -0.00036 0.00141 0.00000 0.00389 -2.78817 - D118 2.89053 0.00289 0.00134 0.00000 0.00398 2.89451 - D119 -1.26734 0.00051 0.00046 0.00000 0.00134 -1.26599 - D120 0.80876 -0.00024 0.00015 0.00000 0.00023 0.80899 - D121 2.57653 0.00033 -0.00037 0.00000 -0.00122 2.57530 - D122 -1.59512 0.00021 -0.00039 0.00000 -0.00136 -1.59648 - D123 0.49242 0.00026 -0.00040 0.00000 -0.00150 0.49092 - D124 -1.10647 -0.00018 0.00054 0.00000 0.00212 -1.10434 - D125 1.00507 -0.00031 0.00052 0.00000 0.00199 1.00706 - D126 3.09261 -0.00026 0.00051 0.00000 0.00185 3.09446 - D127 -0.57582 0.00135 -0.00065 0.00000 -0.00202 -0.57784 - D128 -2.67571 0.00346 0.00057 0.00000 0.00266 -2.67305 - D129 1.53793 0.00481 0.00358 0.00000 0.01317 1.55110 - D130 3.01627 -0.00592 -0.00391 0.00000 -0.01434 3.00193 - D131 0.91637 -0.00380 -0.00268 0.00000 -0.00966 0.90671 - D132 -1.15317 -0.00245 0.00032 0.00000 0.00084 -1.15233 - D133 2.55939 -0.00232 -0.00103 0.00000 -0.00296 2.55642 - D134 -1.61441 -0.00524 -0.00285 0.00000 -0.00983 -1.62424 - D135 0.47445 -0.00037 -0.00036 0.00000 -0.00302 0.47143 - D136 -1.08855 -0.00065 -0.00121 0.00000 -0.00356 -1.09210 - D137 1.02085 -0.00357 -0.00303 0.00000 -0.01043 1.01042 - D138 3.10971 0.00130 -0.00054 0.00000 -0.00361 3.10609 - D139 0.82048 -0.00151 -0.00012 0.00000 -0.00076 0.81973 - D140 2.92408 -0.00224 -0.00016 0.00000 -0.00140 2.92268 - D141 -1.25497 -0.00215 0.00311 0.00000 0.00930 -1.24567 - D142 -1.26843 -0.00012 -0.00062 0.00000 -0.00221 -1.27064 - D143 0.83517 -0.00085 -0.00066 0.00000 -0.00285 0.83231 - D144 2.93930 -0.00076 0.00261 0.00000 0.00785 2.94715 - D145 2.90953 0.00053 -0.00043 0.00000 -0.00127 2.90826 - D146 -1.27005 -0.00019 -0.00047 0.00000 -0.00191 -1.27197 - D147 0.83408 -0.00010 0.00280 0.00000 0.00879 0.84287 - Item Value Threshold Converged? - Maximum Force 0.027961 0.000015 NO - RMS Force 0.004727 0.000010 NO - Maximum Displacement 0.059746 0.000060 NO - RMS Displacement 0.009429 0.000040 NO - Predicted change in Energy=-6.833346D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 18 23:57:18 2022, MaxMem= 6039797760 cpu: 4.8 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.370554 42.098039 23.447057 - 2 8 0 37.089427 43.721362 23.189971 - 3 8 0 39.553309 43.671834 24.128425 - 4 6 0 37.740959 44.984137 23.349967 - 5 6 0 38.793396 44.846686 24.418366 - 6 6 0 35.968826 43.760542 22.302057 - 7 6 0 40.782218 43.608153 24.854507 - 8 1 0 38.203574 45.272802 22.375085 - 9 1 0 37.008475 45.739987 23.641935 - 10 1 0 39.445659 45.722226 24.400973 - 11 1 0 38.352313 44.754985 25.415970 - 12 1 0 36.304761 44.059825 21.330076 - 13 1 0 35.535034 42.764478 22.264252 - 14 1 0 35.235160 44.478163 22.669546 - 15 1 0 41.263872 42.672310 24.586376 - 16 1 0 41.415576 44.449788 24.571017 - 17 1 0 40.591446 43.633829 25.930070 - 18 8 0 39.692652 40.625678 24.163543 - 19 8 0 37.540452 41.599841 25.307645 - 20 6 0 39.212453 39.926137 25.316100 - 21 6 0 38.449442 40.908235 26.163889 - 22 6 0 40.656386 39.870126 23.427250 - 23 6 0 36.524314 42.315134 26.018654 - 24 1 0 38.573681 39.100036 24.990711 - 25 1 0 40.054114 39.523687 25.884207 - 26 1 0 37.895458 40.373045 26.937968 - 27 1 0 39.115237 41.633624 26.639584 - 28 1 0 41.542578 39.709475 24.044324 - 29 1 0 40.232074 38.906379 23.135590 - 30 1 0 40.917658 40.445997 22.543359 - 31 1 0 36.976557 43.069908 26.666743 - 32 1 0 35.888303 42.796562 25.281436 - 33 1 0 35.939130 41.617595 26.618284 - 34 8 0 37.136240 40.799727 22.388640 - 35 8 0 39.212068 42.164073 21.525759 - 36 6 0 37.728844 40.354586 21.159353 - 37 6 0 38.442031 41.532142 20.518320 - 38 6 0 36.177988 39.880503 22.919656 - 39 6 0 40.058609 43.167311 20.988062 - 40 1 0 38.418722 39.533807 21.378611 - 41 1 0 36.951389 39.989832 20.486112 - 42 1 0 39.083212 41.182025 19.706872 - 43 1 0 37.742572 42.295336 20.106850 - 44 1 0 35.344599 39.784133 22.224149 - 45 1 0 36.639111 38.904920 23.083482 - 46 1 0 35.830647 40.287119 23.864512 - 47 1 0 40.772760 42.714191 20.299317 - 48 1 0 39.444364 43.889418 20.470043 - 49 1 0 40.586392 43.628175 21.820125 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.083881 0.000000 - 3 O 2.083267 2.637018 0.000000 - 4 C 2.955568 1.429928 2.369124 0.000000 - 5 C 2.945726 2.383028 1.428919 1.505985 0.000000 - 6 C 3.137395 1.430271 4.023929 2.394944 3.692787 - 7 C 3.174505 4.052185 1.428800 3.661452 2.383190 - 8 H 3.355016 2.076615 2.731132 1.117021 2.168978 - 9 H 3.893203 2.070186 3.315133 1.092285 2.141676 - 10 H 3.898787 3.319912 2.071226 2.134336 1.091934 - 11 H 3.307010 2.760132 2.067215 2.166710 1.094612 - 12 H 3.549326 2.046819 4.305155 2.645181 4.043513 - 13 H 3.143779 2.046636 4.521611 3.312366 4.426367 - 14 H 4.012507 2.069274 4.628704 2.645376 3.981862 - 15 H 3.162139 4.525092 2.033420 4.391375 3.295360 - 16 H 4.008262 4.599289 2.066190 3.908875 2.656437 - 17 H 3.668291 4.447464 2.079687 4.074989 2.643720 - 18 O 2.104552 4.160274 3.049544 4.844293 4.323252 - 19 O 2.097393 3.031306 3.120145 3.914864 3.592031 - 20 C 2.986515 4.840599 3.944236 5.622663 5.019297 - 21 C 2.966990 4.313643 3.605429 5.003307 4.321638 - 22 C 3.192023 5.254666 4.020126 5.887172 5.405478 - 23 C 3.173144 3.209093 3.819478 3.965563 3.757448 - 24 H 3.378187 5.177097 4.754424 6.165072 5.779260 - 25 H 3.924456 5.802478 4.532185 6.448997 5.663251 - 26 H 3.922726 5.090029 4.639398 5.844638 5.212308 - 27 H 3.310961 4.512470 3.263760 4.892459 3.919331 - 28 H 4.015433 6.054396 4.434474 6.538846 5.838566 - 29 H 3.707959 5.750066 4.914876 6.571968 6.245203 - 30 H 3.167594 5.079516 3.844465 5.597924 5.233948 - 31 H 3.640623 3.539078 3.666745 3.905071 3.393087 - 32 H 3.164562 2.583056 3.940533 3.456645 3.658889 - 33 H 4.024840 4.183581 4.845781 5.026141 4.838751 - 34 O 2.080719 3.029897 4.137399 4.335796 4.821186 - 35 O 2.098545 3.114539 3.027153 3.666696 3.967225 - 36 C 2.947034 3.983397 4.811257 5.121688 5.650965 - 37 C 2.983765 3.709440 4.341207 4.519513 5.130304 - 38 C 3.162747 3.956765 5.218056 5.354917 5.809430 - 39 C 3.168521 3.737836 3.220520 3.775043 4.023438 - 40 H 3.294856 4.752228 5.096276 5.835384 6.132469 - 41 H 3.902021 4.610231 5.795997 5.811039 6.514956 - 42 H 3.916114 4.749251 5.096103 5.434137 5.975944 - 43 H 3.404449 3.459159 4.620236 4.212774 5.118866 - 44 H 4.000759 4.413503 6.037692 5.835242 6.506784 - 45 H 3.650492 4.838620 5.684006 6.184009 6.459679 - 46 H 3.147194 3.719349 5.038270 5.096669 5.465738 - 47 H 4.007306 4.789281 4.131127 4.863223 5.043013 - 48 H 3.636581 3.601663 3.666465 3.520506 4.114532 - 49 H 3.146134 3.756851 2.529311 3.503647 3.383853 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.450410 0.000000 - 8 H 2.699326 3.945630 0.000000 - 9 H 2.606597 4.500687 1.803173 0.000000 - 10 H 4.510214 2.541926 2.418467 2.552709 0.000000 - 11 H 4.045539 2.744977 3.088242 2.433790 1.777970 - 12 H 1.071060 5.716052 2.483716 2.943272 4.696726 - 13 H 1.087083 5.912203 3.664025 3.594815 5.348536 - 14 H 1.090089 6.025017 3.087011 2.383776 4.719517 - 15 H 5.868550 1.086135 4.584517 5.330199 3.555596 - 16 H 5.940566 1.090806 3.976987 4.685120 2.351295 - 17 H 5.877682 1.092652 4.585421 4.744380 2.830612 - 18 O 5.211466 3.249576 5.197278 5.799400 5.108051 - 19 O 4.021467 3.840273 4.746607 4.494263 4.630975 - 20 C 5.857323 4.029202 6.185001 6.439037 5.872520 - 21 C 5.403968 3.800774 5.784889 5.637595 5.222532 - 22 C 6.194725 4.003217 6.025964 6.914377 6.054839 - 23 C 4.026273 4.599661 4.984307 4.196764 4.770684 - 24 H 5.977830 5.021883 6.714277 6.953993 6.705337 - 25 H 6.890016 4.274725 6.985038 7.276406 6.402506 - 26 H 6.056296 4.810418 6.702422 6.360396 6.119902 - 27 H 5.765226 3.140715 5.679850 5.503323 4.673032 - 28 H 7.107275 4.053916 6.699695 7.555600 6.377887 - 29 H 6.514059 5.036270 6.724918 7.572726 6.976777 - 30 H 5.961155 3.919054 5.540092 6.671950 5.784126 - 31 H 4.532437 4.249348 4.977614 4.034824 4.273753 - 32 H 3.132482 4.979091 4.465325 3.550564 4.689297 - 33 H 4.819017 5.525282 6.040943 5.195794 5.836113 - 34 O 3.183831 5.221198 4.598672 5.098357 5.797750 - 35 O 3.697292 3.953644 3.376775 4.703316 4.580598 - 36 C 4.000497 5.793355 5.088440 5.973667 6.501317 - 37 C 3.776801 5.346851 4.182938 5.433048 5.799920 - 38 C 3.934448 6.232011 5.785884 5.961959 6.855488 - 39 C 4.336453 3.958200 3.130188 4.792183 4.307117 - 40 H 4.971925 5.853910 5.828834 6.754858 6.963175 - 41 H 4.298993 6.844734 5.748562 6.559479 7.376169 - 42 H 4.804491 5.938928 4.962618 6.369008 6.540595 - 43 H 3.179927 5.788193 3.771301 4.990124 5.751832 - 44 H 4.025861 7.149099 6.190477 6.344352 7.537786 - 45 H 4.963565 6.513238 6.595399 6.867783 7.489203 - 46 H 3.811172 6.043792 5.718934 5.583063 6.549542 - 47 H 5.308823 4.642091 4.178040 5.873532 5.256715 - 48 H 3.930935 4.592656 2.661295 4.406706 4.337211 - 49 H 4.644534 3.040761 2.947982 4.536544 3.513844 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.622797 0.000000 - 13 H 4.672527 1.772876 0.000000 - 14 H 4.163667 1.764436 1.786310 0.000000 - 15 H 3.674635 6.092739 6.182260 6.578808 0.000000 - 16 H 3.192283 6.064339 6.537753 6.466370 1.784007 - 17 H 2.556365 6.302149 6.305655 6.327220 1.783870 - 18 O 4.518435 5.594614 5.046539 6.078067 2.614617 - 19 O 3.259722 4.837304 3.826267 4.534167 3.941355 - 20 C 4.905873 6.436648 5.558180 6.598791 3.504608 - 21 C 3.919988 6.156129 5.210238 5.940238 3.677163 - 22 C 5.755485 6.394400 5.996506 7.155264 3.092708 - 23 C 3.107681 5.007486 3.908468 4.190124 4.964112 - 24 H 5.675236 6.568695 5.485899 6.742239 4.490184 - 25 H 5.521037 7.441391 6.635426 7.622545 3.614098 - 26 H 4.661179 6.897182 5.756229 6.492196 4.707741 - 27 H 3.438339 6.478897 5.765432 6.237596 3.148201 - 28 H 6.125061 7.329899 6.970817 8.025829 3.024878 - 29 H 6.552849 6.726193 6.140549 7.498742 4.165527 - 30 H 5.779296 5.984198 5.867358 6.968864 3.041423 - 31 H 2.509307 5.469119 4.642542 4.581837 4.781954 - 32 H 3.150376 4.169235 3.037964 3.174327 5.421743 - 33 H 4.136694 5.836380 4.520645 4.926557 5.796030 - 34 O 5.127146 3.527060 2.537633 4.150169 5.037257 - 35 O 4.752446 3.476291 3.798215 4.741208 3.719621 - 36 C 6.153943 3.973154 3.441102 5.050053 5.441760 - 37 C 5.863595 3.408233 3.607986 4.857040 5.080536 - 38 C 5.892355 4.473206 3.026591 4.699996 6.036420 - 39 C 5.003850 3.873619 4.717379 5.273649 3.826950 - 40 H 6.600407 4.995601 4.420096 6.020651 5.313646 - 41 H 6.998055 4.206572 3.586991 5.278062 6.527279 - 42 H 6.774515 4.316979 4.651227 5.869366 5.548494 - 43 H 5.882891 2.583989 3.122131 4.197530 5.710325 - 44 H 6.628985 4.472451 2.986692 4.716383 6.997105 - 45 H 6.526778 5.455206 4.097110 5.762245 6.151449 - 46 H 5.359819 4.569624 2.964038 4.398568 5.977471 - 47 H 6.016937 4.778725 5.594396 6.276511 4.315300 - 48 H 5.138479 3.259724 4.446070 4.785586 4.662205 - 49 H 4.380743 4.331147 5.143874 5.484494 3.004131 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786618 0.000000 - 18 O 4.214062 3.602419 0.000000 - 19 O 4.866354 3.719285 2.624867 0.000000 - 20 C 5.086483 4.003193 1.431201 2.365786 0.000000 - 21 C 4.886491 3.474437 2.372086 1.427493 1.505140 - 22 C 4.780991 4.520374 1.428905 4.029497 2.378199 - 23 C 5.529633 4.276489 4.041542 1.431682 3.664284 - 24 H 6.072261 5.050648 2.064918 2.723424 1.093778 - 25 H 5.276790 4.145370 2.075024 3.310791 1.092293 - 26 H 5.883326 4.349359 3.315293 2.070993 2.136507 - 27 H 4.183456 2.585231 2.734985 2.062802 2.162538 - 28 H 4.771174 4.456595 2.067818 4.602877 2.663426 - 29 H 5.847265 5.503367 2.074525 4.383765 2.614222 - 30 H 4.515492 4.662457 2.039098 4.514217 3.296372 - 31 H 5.099120 3.732039 4.429158 2.079957 4.087391 - 32 H 5.812796 4.820922 4.520563 2.040202 4.392097 - 33 H 6.496467 5.116921 4.593319 2.069378 3.907859 - 34 O 6.033111 5.701956 3.117020 3.053549 3.693757 - 35 O 4.399265 4.843637 3.091201 4.173166 4.401709 - 36 C 6.480905 6.458147 3.599331 4.335260 4.434322 - 37 C 5.811969 6.190647 3.958962 4.873917 5.117763 - 38 C 7.144067 6.529063 3.802026 3.242672 3.866912 - 39 C 4.040257 4.992494 4.083810 5.239930 5.472942 - 40 H 6.583271 6.499745 3.251296 4.525170 4.035809 - 41 H 7.517089 7.494359 4.630586 5.117256 5.333410 - 42 H 6.306988 6.856697 4.532422 5.824374 5.749556 - 43 H 6.169393 6.619481 4.800763 5.250984 5.908463 - 44 H 8.008302 7.488886 4.834771 4.198394 4.953850 - 45 H 7.468128 6.788710 3.667649 3.608589 3.556622 - 46 H 7.001314 6.175128 3.888332 2.594091 3.697842 - 47 H 4.655419 5.708238 4.523357 6.064069 5.947765 - 48 H 4.584504 5.585071 4.935138 5.680619 6.264634 - 49 H 2.988311 4.109952 3.912207 5.055164 5.273958 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.665715 0.000000 - 23 C 2.388844 5.455956 0.000000 - 24 H 2.159019 2.715715 3.948851 0.000000 - 25 H 2.137794 2.553309 4.502192 1.780308 0.000000 - 26 H 1.092028 4.494529 2.548898 2.423293 2.547865 - 27 H 1.093507 3.975444 2.750071 3.071015 2.429798 - 28 H 3.936632 1.091754 5.989191 3.175124 2.373860 - 29 H 4.044230 1.092664 5.803374 2.495846 2.822700 - 30 H 4.406131 1.086809 5.905321 3.646282 3.571782 - 31 H 2.663660 5.854405 1.092807 4.595626 4.760189 - 32 H 3.302111 5.893780 1.086174 4.578218 5.331887 - 33 H 2.647892 5.957252 1.090210 3.990985 4.675084 - 34 O 3.998597 3.786066 3.980944 3.424319 4.728768 - 35 O 4.865283 3.311180 5.237647 4.669235 5.164953 - 36 C 5.086371 3.734777 5.376565 4.119096 5.331183 - 37 C 5.679945 4.015911 5.877448 5.092618 5.951928 - 38 C 4.091550 4.507085 3.956154 3.261556 4.892875 - 39 C 5.872140 4.144684 6.206795 5.896519 6.103134 - 40 H 4.978843 3.052404 5.731890 3.641351 4.793224 - 41 H 5.943466 4.731979 6.016515 4.869804 6.243687 - 42 H 6.493820 4.247019 6.904381 5.702040 6.469327 - 43 H 6.253913 5.039545 6.036056 5.895149 6.811983 - 44 H 5.140546 5.447011 4.711259 4.306836 5.970209 - 45 H 4.096276 4.145877 4.500886 2.723629 4.459728 - 46 H 3.539917 4.863418 3.038807 3.194015 4.743382 - 47 H 6.561439 4.229209 7.135780 6.317218 6.471998 - 48 H 6.503630 5.135054 6.464684 6.643245 6.981731 - 49 H 5.552740 4.087870 5.987671 5.882828 5.800595 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779313 0.000000 - 28 H 4.702658 4.041004 0.000000 - 29 H 4.697762 4.578555 1.785548 0.000000 - 30 H 5.334005 4.630145 1.784906 1.786389 0.000000 - 31 H 2.861994 2.576354 6.246450 6.356289 6.278494 - 32 H 3.556150 3.689186 6.559831 6.213415 6.190043 - 33 H 2.340581 3.176219 6.454830 6.157047 6.539373 - 34 O 4.631939 4.762598 4.831745 3.704982 3.801076 - 35 O 5.850919 5.142174 4.218945 3.774194 2.626087 - 36 C 5.781046 5.795770 4.825329 3.502710 3.477407 - 37 C 6.546307 6.159008 5.036687 4.116915 3.377754 - 38 C 4.397628 5.053586 5.483882 4.175065 4.788095 - 39 C 6.920154 5.931429 4.847632 4.774674 3.249994 - 40 H 5.646643 5.707206 4.110397 2.601708 2.904033 - 41 H 6.531812 6.726776 5.815367 4.353907 4.491285 - 42 H 7.372514 6.947479 5.199075 4.272535 3.457251 - 43 H 7.098080 6.708105 6.052307 5.182269 4.408832 - 44 H 5.392012 6.093800 6.460152 5.048623 5.621294 - 45 H 4.311712 5.120829 5.061078 3.593341 4.579586 - 46 H 3.703642 4.505845 5.743881 4.670153 5.258171 - 47 H 7.604704 6.641836 4.862717 4.778725 3.193966 - 48 H 7.523167 6.577246 5.886417 5.705813 4.280932 - 49 H 6.635459 5.419383 4.606253 4.914402 3.280101 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.782720 0.000000 - 33 H 1.785446 1.783174 0.000000 - 34 O 4.845760 3.730009 4.471227 0.000000 - 35 O 5.678711 5.054954 6.078205 2.629651 0.000000 - 36 C 6.186296 5.132485 5.882023 1.435436 2.368217 - 37 C 6.505032 5.550456 6.594042 2.395751 1.416767 - 38 C 4.985045 3.763684 4.093213 1.430105 4.045156 - 39 C 6.461884 5.996829 7.146407 4.013392 1.418533 - 40 H 6.522897 5.681605 6.159929 2.065786 2.751245 - 41 H 6.905629 5.657121 6.424782 2.075985 3.304370 - 42 H 7.512782 6.624948 7.605432 3.335975 2.071080 - 43 H 6.649732 5.519590 6.790472 2.794826 2.046937 - 44 H 5.761618 4.326355 4.798278 2.066027 4.594473 - 45 H 5.504612 4.532063 4.510367 2.078518 4.434940 - 46 H 4.112120 2.882413 3.060261 2.036059 4.519594 - 47 H 7.421711 6.977550 8.030931 4.610284 2.059745 - 48 H 6.720175 6.081892 7.432948 4.307510 2.036004 - 49 H 6.068960 5.894429 6.975802 4.497430 2.029535 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.518618 0.000000 - 38 C 2.393445 3.690559 0.000000 - 39 C 3.656305 2.346861 5.439980 0.000000 - 40 H 1.094387 2.175773 2.741516 4.005510 0.000000 - 41 H 1.091209 2.145175 2.555825 4.472488 1.776959 - 42 H 2.151434 1.091852 4.522861 2.556210 2.439853 - 43 H 2.207819 1.114008 4.023832 2.626956 3.114578 - 44 H 2.672795 3.944551 1.089750 5.932596 3.198099 - 45 H 2.644111 4.090584 1.091438 5.852498 2.543443 - 46 H 3.305387 4.423394 1.085695 5.868997 3.666785 - 47 H 3.946242 2.622498 6.000658 1.090733 4.101367 - 48 H 3.989135 2.561981 5.721994 1.080314 4.566047 - 49 H 4.395291 3.268995 5.889656 1.087786 4.653770 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563827 0.000000 - 43 H 2.466812 1.787948 0.000000 - 44 H 2.375891 4.718900 4.066862 0.000000 - 45 H 2.832117 4.749772 4.644662 1.785283 0.000000 - 46 H 3.571838 5.354064 4.669948 1.783263 1.781599 - 47 H 4.696797 2.356501 3.065048 6.461823 6.272892 - 48 H 4.628386 2.835989 2.359894 6.061215 6.288460 - 49 H 5.313227 3.564973 3.577580 6.512779 6.283807 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559403 0.000000 - 48 H 6.128452 1.781837 0.000000 - 49 H 6.161110 1.784084 1.787511 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3669515 0.3639353 0.3199211 - Leave Link 202 at Wed May 18 23:57:18 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.4163761460 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2880 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.18D-09 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 6.84% - GePol: Cavity surface area = 367.687 Ang**2 - GePol: Cavity volume = 459.172 Ang**3 - Leave Link 301 at Wed May 18 23:57:18 2022, MaxMem= 6039797760 cpu: 2.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108393. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.17D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Wed May 18 23:57:20 2022, MaxMem= 6039797760 cpu: 41.0 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 18 23:57:20 2022, MaxMem= 6039797760 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.009767 0.037917 -0.043942 - Rot= 1.000000 -0.000284 -0.000000 0.000074 Ang= -0.03 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000544 0.012210 -0.019220 - Rot= 1.000000 -0.000114 0.000013 0.000008 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.96D-01 - Max alpha theta= 0.541 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Wed May 18 23:57:21 2022, MaxMem= 6039797760 cpu: 37.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24883200. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2560. - Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2063 39. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. - Iteration 1 A^-1*A deviation from orthogonality is 5.50D-15 for 2792 2772. - E= -1126.63980163651 - DIIS: error= 6.87D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63980163651 IErMin= 1 ErrMin= 6.87D-04 - ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-04 BMatP= 6.00D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 31.226 Goal= None Shift= 0.000 - RMSDP=6.90D-05 MaxDP=3.03D-03 OVMax= 3.38D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 6.90D-05 CP: 1.00D+00 - E= -1126.64053171540 Delta-E= -0.000730078892 Rises=F Damp=F - DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64053171540 IErMin= 2 ErrMin= 1.37D-04 - ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 6.00D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 - Coeff-Com: -0.321D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.320D-01 0.103D+01 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=6.10D-04 DE=-7.30D-04 OVMax= 1.15D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.20D-05 CP: 1.00D+00 1.09D+00 - E= -1126.64058199638 Delta-E= -0.000050280978 Rises=F Damp=F - DIIS: error= 9.06D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64058199638 IErMin= 3 ErrMin= 9.06D-05 - ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 3.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.599D-01 0.358D+00 0.701D+00 - Coeff: -0.599D-01 0.358D+00 0.701D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.92D-06 MaxDP=2.99D-04 DE=-5.03D-05 OVMax= 4.65D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.86D-06 CP: 1.00D+00 1.13D+00 9.67D-01 - E= -1126.64059249211 Delta-E= -0.000010495728 Rises=F Damp=F - DIIS: error= 4.24D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64059249211 IErMin= 4 ErrMin= 4.24D-05 - ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.26D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D-01 0.275D-01 0.288D+00 0.707D+00 - Coeff: -0.220D-01 0.275D-01 0.288D+00 0.707D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.78D-06 MaxDP=1.25D-04 DE=-1.05D-05 OVMax= 1.84D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.30D-06 CP: 1.00D+00 1.14D+00 1.05D+00 1.06D+00 - E= -1126.64059424327 Delta-E= -0.000001751157 Rises=F Damp=F - DIIS: error= 8.14D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64059424327 IErMin= 5 ErrMin= 8.14D-06 - ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.212D-02-0.411D-01-0.213D-01 0.170D+00 0.890D+00 - Coeff: 0.212D-02-0.411D-01-0.213D-01 0.170D+00 0.890D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.47D-07 MaxDP=7.93D-05 DE=-1.75D-06 OVMax= 7.02D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.20D-07 CP: 1.00D+00 1.14D+00 1.10D+00 1.21D+00 1.21D+00 - E= -1126.64059440759 Delta-E= -0.000000164326 Rises=F Damp=F - DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64059440759 IErMin= 6 ErrMin= 1.89D-06 - ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-09 BMatP= 1.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-02-0.128D-01-0.198D-01 0.831D-02 0.225D+00 0.797D+00 - Coeff: 0.171D-02-0.128D-01-0.198D-01 0.831D-02 0.225D+00 0.797D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=2.68D-05 DE=-1.64D-07 OVMax= 1.62D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.11D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.24D+00 1.30D+00 - CP: 1.22D+00 - E= -1126.64059441729 Delta-E= -0.000000009696 Rises=F Damp=F - DIIS: error= 5.29D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64059441729 IErMin= 7 ErrMin= 5.29D-07 - ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-10 BMatP= 7.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-03 0.144D-02-0.103D-02-0.138D-01-0.508D-01 0.135D+00 - Coeff-Com: 0.929D+00 - Coeff: 0.135D-03 0.144D-02-0.103D-02-0.138D-01-0.508D-01 0.135D+00 - Coeff: 0.929D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.10D-07 MaxDP=1.21D-05 DE=-9.70D-09 OVMax= 7.63D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.12D-08 CP: 1.00D+00 1.14D+00 1.11D+00 1.25D+00 1.34D+00 - CP: 1.37D+00 1.18D+00 - E= -1126.64059441830 Delta-E= -0.000000001011 Rises=F Damp=F - DIIS: error= 2.55D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64059441830 IErMin= 8 ErrMin= 2.55D-07 - ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 6.10D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.777D-04 0.159D-02 0.117D-02-0.616D-02-0.384D-01-0.108D-01 - Coeff-Com: 0.376D+00 0.676D+00 - Coeff: -0.777D-04 0.159D-02 0.117D-02-0.616D-02-0.384D-01-0.108D-01 - Coeff: 0.376D+00 0.676D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.56D-08 MaxDP=2.56D-06 DE=-1.01D-09 OVMax= 2.00D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.03D-08 CP: 1.00D+00 1.14D+00 1.11D+00 1.25D+00 1.35D+00 - CP: 1.41D+00 1.27D+00 1.03D+00 - E= -1126.64059441843 Delta-E= -0.000000000129 Rises=F Damp=F - DIIS: error= 6.35D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64059441843 IErMin= 9 ErrMin= 6.35D-08 - ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.422D-04 0.331D-03 0.510D-03-0.143D-03-0.563D-02-0.233D-01 - Coeff-Com: -0.389D-02 0.228D+00 0.805D+00 - Coeff: -0.422D-04 0.331D-03 0.510D-03-0.143D-03-0.563D-02-0.233D-01 - Coeff: -0.389D-02 0.228D+00 0.805D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.40D-09 MaxDP=8.94D-07 DE=-1.29D-10 OVMax= 8.55D-07 - - Error on total polarization charges = 0.03795 - SCF Done: E(RwB97X) = -1126.64059442 A.U. after 9 cycles - NFock= 9 Conv=0.94D-08 -V/T= 2.0042 - KE= 1.121938072195D+03 PE=-6.688461776691D+03 EE= 2.396466733931D+03 - Leave Link 502 at Thu May 19 00:03:41 2022, MaxMem= 6039797760 cpu: 10593.0 elap: 380.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108393. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 196 - Leave Link 701 at Thu May 19 00:03:46 2022, MaxMem= 6039797760 cpu: 133.9 elap: 4.8 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 00:03:46 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 00:07:02 2022, MaxMem= 6039797760 cpu: 5468.7 elap: 195.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45065375D+02 1.59090574D+02 8.86636862D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000639975 -0.001621495 0.000655425 - 2 8 0.002240393 -0.002238250 0.004462811 - 3 8 -0.001250264 0.000606684 0.000709108 - 4 6 0.003236110 0.003966139 -0.013259273 - 5 6 -0.000721686 0.000092836 -0.000509438 - 6 6 -0.002997899 0.000473292 0.010963263 - 7 6 0.001182629 -0.000768503 0.000477460 - 8 1 -0.005985624 -0.002552617 0.011464220 - 9 1 0.000613382 0.000623383 -0.000693654 - 10 1 -0.000314110 0.000316307 0.000062987 - 11 1 0.000037768 -0.000087740 -0.000171339 - 12 1 0.003135997 0.003370222 -0.014669223 - 13 1 0.000351514 0.000150605 0.000081805 - 14 1 -0.000755672 -0.000127542 0.000798741 - 15 1 0.000969199 -0.000595454 -0.000011985 - 16 1 0.000112852 0.000037743 0.000131698 - 17 1 -0.000291783 0.000107880 -0.000136507 - 18 8 -0.000608042 0.000285196 0.001022038 - 19 8 -0.001610290 0.000681970 -0.001144676 - 20 6 0.000639994 0.000843590 0.000572467 - 21 6 -0.000432095 -0.001047213 0.000427110 - 22 6 0.000774063 -0.000551860 -0.000602367 - 23 6 0.000551779 -0.000176129 0.000295044 - 24 1 -0.000384412 -0.000250862 -0.000162977 - 25 1 -0.000075309 -0.000017548 -0.000254992 - 26 1 0.000135346 -0.000023204 0.000405127 - 27 1 0.000808551 0.000430944 0.000358279 - 28 1 -0.000106651 -0.000019190 -0.000528455 - 29 1 0.000311899 -0.000149338 -0.000165969 - 30 1 0.000222073 0.000047415 -0.000492284 - 31 1 -0.000043237 -0.000374093 0.000141509 - 32 1 -0.000294444 0.000317618 -0.000304929 - 33 1 0.000068868 -0.000260592 0.000165312 - 34 8 0.003433062 0.000737458 -0.003590785 - 35 8 0.002246070 -0.005790117 0.007386160 - 36 6 -0.001543459 0.004204453 -0.002849990 - 37 6 -0.014144737 0.002194521 -0.002134306 - 38 6 0.000386774 -0.000300717 -0.000185568 - 39 6 0.007982403 -0.000384756 0.003896881 - 40 1 0.000444040 0.000863194 -0.000579844 - 41 1 -0.000451083 -0.000442523 0.000024917 - 42 1 0.000546729 -0.000902252 0.000239819 - 43 1 0.003576498 -0.011195399 0.003271610 - 44 1 -0.000698245 -0.000229763 -0.000304881 - 45 1 0.000299144 -0.000530684 0.000057692 - 46 1 -0.000390963 0.000456321 0.001049677 - 47 1 0.000219540 0.000663561 -0.000504081 - 48 1 -0.001782967 0.008091633 -0.004741472 - 49 1 -0.000283681 0.001074878 -0.001122166 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014669223 RMS 0.003174897 - Leave Link 716 at Thu May 19 00:07:02 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015249930 RMS 0.001929296 - Search for a local minimum. - Step number 33 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .19293D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 30 - ITU= 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 - ITU= -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Steepest descent step scaled to max of 0.05000. - Iteration 1 RMS(Cart)= 0.01239843 RMS(Int)= 0.00005338 - Iteration 2 RMS(Cart)= 0.00007877 RMS(Int)= 0.00000994 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000994 - ITry= 1 IFail=0 DXMaxC= 8.29D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.93796 0.00222 0.00000 0.00728 0.00728 3.94524 - R2 3.93680 0.00056 0.00000 0.00184 0.00184 3.93865 - R3 3.97703 -0.00008 0.00000 -0.00025 -0.00025 3.97678 - R4 3.96350 0.00055 0.00000 0.00179 0.00179 3.96529 - R5 3.93199 0.00074 0.00000 0.00241 0.00242 3.93441 - R6 3.96568 -0.00084 0.00000 -0.00274 -0.00272 3.96295 - R7 2.70217 -0.00053 0.00000 -0.00174 -0.00174 2.70043 - R8 2.70282 0.00211 0.00000 0.00693 0.00693 2.70975 - R9 2.70027 0.00138 0.00000 0.00452 0.00452 2.70479 - R10 2.70004 0.00195 0.00000 0.00641 0.00641 2.70645 - R11 2.84590 0.00045 0.00000 0.00146 0.00146 2.84736 - R12 2.11086 -0.01315 0.00000 -0.04311 -0.04311 2.06775 - R13 2.06412 -0.00016 0.00000 -0.00052 -0.00052 2.06360 - R14 2.06346 0.00005 0.00000 0.00017 0.00017 2.06363 - R15 2.06852 -0.00015 0.00000 -0.00049 -0.00049 2.06803 - R16 2.02401 0.01525 0.00000 0.05000 0.05000 2.07401 - R17 2.05429 -0.00027 0.00000 -0.00088 -0.00088 2.05341 - R18 2.05997 0.00068 0.00000 0.00223 0.00223 2.06220 - R19 2.05250 0.00092 0.00000 0.00302 0.00302 2.05551 - R20 2.06133 0.00005 0.00000 0.00018 0.00018 2.06150 - R21 2.06481 -0.00006 0.00000 -0.00019 -0.00019 2.06463 - R22 2.70458 0.00001 0.00000 0.00004 0.00004 2.70461 - R23 2.70024 0.00206 0.00000 0.00676 0.00676 2.70700 - R24 2.69757 0.00162 0.00000 0.00531 0.00531 2.70288 - R25 2.70549 -0.00029 0.00000 -0.00096 -0.00096 2.70453 - R26 2.84430 0.00012 0.00000 0.00041 0.00041 2.84471 - R27 2.06694 0.00046 0.00000 0.00151 0.00151 2.06845 - R28 2.06413 -0.00018 0.00000 -0.00060 -0.00060 2.06353 - R29 2.06363 0.00024 0.00000 0.00078 0.00078 2.06441 - R30 2.06643 0.00092 0.00000 0.00303 0.00303 2.06946 - R31 2.06312 -0.00036 0.00000 -0.00119 -0.00119 2.06192 - R32 2.06484 0.00003 0.00000 0.00011 0.00011 2.06494 - R33 2.05377 0.00048 0.00000 0.00156 0.00156 2.05533 - R34 2.06511 -0.00022 0.00000 -0.00072 -0.00072 2.06439 - R35 2.05257 0.00054 0.00000 0.00176 0.00176 2.05433 - R36 2.06020 0.00023 0.00000 0.00076 0.00076 2.06096 - R37 2.71258 -0.00293 0.00000 -0.00959 -0.00960 2.70298 - R38 2.70251 0.00085 0.00000 0.00277 0.00277 2.70528 - R39 2.67730 0.00953 0.00000 0.03123 0.03123 2.70853 - R40 2.68064 0.01132 0.00000 0.03712 0.03712 2.71776 - R41 2.86977 -0.00685 0.00000 -0.02248 -0.02251 2.84726 - R42 2.06809 -0.00047 0.00000 -0.00153 -0.00153 2.06657 - R43 2.06209 0.00044 0.00000 0.00144 0.00144 2.06352 - R44 2.06330 0.00045 0.00000 0.00147 0.00147 2.06477 - R45 2.10517 -0.01114 0.00000 -0.03652 -0.03652 2.06865 - R46 2.05933 0.00075 0.00000 0.00246 0.00246 2.06178 - R47 2.06252 0.00063 0.00000 0.00205 0.00205 2.06457 - R48 2.05167 0.00118 0.00000 0.00388 0.00388 2.05554 - R49 2.06119 0.00018 0.00000 0.00059 0.00059 2.06178 - R50 2.04150 0.00869 0.00000 0.02849 0.02849 2.06999 - R51 2.05562 -0.00052 0.00000 -0.00170 -0.00170 2.05392 - A1 1.37036 -0.00095 0.00000 -0.00310 -0.00310 1.36726 - A2 1.62198 0.00051 0.00000 0.00168 0.00168 1.62366 - A3 1.62945 0.00078 0.00000 0.00257 0.00257 1.63202 - A4 1.68008 0.00004 0.00000 0.00013 0.00013 1.68021 - A5 1.63134 0.00018 0.00000 0.00059 0.00059 1.63193 - A6 1.68505 0.00020 0.00000 0.00066 0.00066 1.68571 - A7 1.61882 0.00047 0.00000 0.00154 0.00153 1.62035 - A8 1.34944 0.00032 0.00000 0.00106 0.00106 1.35050 - A9 1.68032 -0.00018 0.00000 -0.00060 -0.00061 1.67971 - A10 1.65268 -0.00069 0.00000 -0.00227 -0.00227 1.65041 - A11 1.63910 -0.00042 0.00000 -0.00137 -0.00138 1.63772 - 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A31 1.90211 0.00316 0.00000 0.01035 0.01035 1.91247 - A32 1.88508 -0.00111 0.00000 -0.00365 -0.00365 1.88142 - A33 1.91353 -0.00047 0.00000 -0.00153 -0.00153 1.91200 - A34 1.92797 -0.00111 0.00000 -0.00362 -0.00362 1.92435 - A35 1.91036 -0.00028 0.00000 -0.00091 -0.00092 1.90945 - A36 1.92447 -0.00016 0.00000 -0.00052 -0.00053 1.92394 - A37 1.86959 0.00105 0.00000 0.00343 0.00343 1.87302 - A38 1.91022 0.00013 0.00000 0.00042 0.00041 1.91063 - A39 1.92731 -0.00073 0.00000 -0.00240 -0.00240 1.92492 - A40 1.92108 -0.00037 0.00000 -0.00123 -0.00123 1.91985 - A41 1.91844 -0.00005 0.00000 -0.00017 -0.00017 1.91827 - A42 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 - A43 1.98815 0.00002 0.00000 0.00006 0.00006 1.98820 - A44 2.23725 -0.00104 0.00000 -0.00342 -0.00342 2.23383 - A45 1.96363 0.00098 0.00000 0.00322 0.00322 1.96685 - A46 1.97704 -0.00046 0.00000 -0.00152 -0.00152 1.97552 - A47 2.21778 0.00119 0.00000 0.00390 0.00390 2.22168 - A48 1.97809 -0.00069 0.00000 -0.00226 -0.00226 1.97583 - 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--------------------------------------------------------------------- - 1 12 0 38.371201 42.097002 23.446708 - 2 8 0 37.091801 43.726179 23.186808 - 3 8 0 39.551917 43.673022 24.129447 - 4 6 0 37.739230 44.990300 23.344570 - 5 6 0 38.789441 44.849987 24.415873 - 6 6 0 35.969703 43.779071 22.295585 - 7 6 0 40.782144 43.605821 24.859652 - 8 1 0 38.191930 45.274584 22.389826 - 9 1 0 37.007176 45.746707 23.635147 - 10 1 0 39.441159 45.726076 24.400118 - 11 1 0 38.345651 44.757736 25.411939 - 12 1 0 36.306849 44.087587 21.297738 - 13 1 0 35.531357 42.785656 22.254143 - 14 1 0 35.239552 44.498457 22.670056 - 15 1 0 41.265804 42.668580 24.593546 - 16 1 0 41.417996 44.446641 24.578982 - 17 1 0 40.586761 43.631658 25.934282 - 18 8 0 39.694239 40.625530 24.162895 - 19 8 0 37.538008 41.597322 25.306587 - 20 6 0 39.214447 39.925184 25.315157 - 21 6 0 38.449435 40.904906 26.164273 - 22 6 0 40.660303 39.871943 23.420717 - 23 6 0 36.521226 42.307955 26.020322 - 24 1 0 38.575663 39.098427 24.988778 - 25 1 0 40.056549 39.522971 25.882160 - 26 1 0 37.896263 40.367591 26.938042 - 27 1 0 39.115302 41.631465 26.641767 - 28 1 0 41.548053 39.710628 24.034251 - 29 1 0 40.238507 38.907926 23.126098 - 30 1 0 40.919576 40.450918 22.537250 - 31 1 0 36.972183 43.060763 26.670948 - 32 1 0 35.882772 42.791161 25.285007 - 33 1 0 35.938526 41.606056 26.618015 - 34 8 0 37.137842 40.796252 22.387648 - 35 8 0 39.214232 42.159435 21.527528 - 36 6 0 37.720676 40.345812 21.161549 - 37 6 0 38.426063 41.512557 20.520222 - 38 6 0 36.181289 39.877782 22.926923 - 39 6 0 40.074517 43.178877 20.989944 - 40 1 0 38.411937 39.526950 21.379591 - 41 1 0 36.939725 39.977965 20.492819 - 42 1 0 39.063057 41.157081 19.706766 - 43 1 0 37.726835 42.251468 20.115971 - 44 1 0 35.343371 39.777186 22.235430 - 45 1 0 36.644622 38.902350 23.092637 - 46 1 0 35.837363 40.288732 23.873510 - 47 1 0 40.791660 42.728893 20.301753 - 48 1 0 39.469617 43.924305 20.462390 - 49 1 0 40.601065 43.636445 21.823431 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.087733 0.000000 - 3 O 2.084241 2.635065 0.000000 - 4 C 2.963275 1.429005 2.374256 0.000000 - 5 C 2.948412 2.378135 1.431313 1.506759 0.000000 - 6 C 3.149862 1.433939 4.025737 2.387188 3.686923 - 7 C 3.175782 4.053581 1.432191 3.670365 2.390764 - 8 H 3.353531 2.059860 2.727792 1.094207 2.154569 - 9 H 3.900823 2.071401 3.319671 1.092011 2.142454 - 10 H 3.901792 3.315297 2.073780 2.133568 1.092024 - 11 H 3.307913 2.754533 2.067962 2.166990 1.094352 - 12 H 3.583581 2.077342 4.326767 2.656337 4.057990 - 13 H 3.156132 2.046811 4.524278 3.305176 4.421499 - 14 H 4.022114 2.072263 4.626842 2.635388 3.971544 - 15 H 3.165544 4.529870 2.040024 4.403073 3.304917 - 16 H 4.010712 4.601432 2.069497 3.918247 2.664319 - 17 H 3.667683 4.446604 2.080874 4.081782 2.649575 - 18 O 2.104419 4.164066 3.050996 4.852106 4.327666 - 19 O 2.098342 3.037201 3.122502 3.924576 3.597122 - 20 C 2.986462 4.845931 3.945387 5.631597 5.024244 - 21 C 2.968564 4.320653 3.608108 5.014535 4.328530 - 22 C 3.192420 5.257761 4.022315 5.893729 5.410303 - 23 C 3.176538 3.219583 3.824121 3.979718 3.765765 - 24 H 3.378052 5.183149 4.755885 6.173914 5.783975 - 25 H 3.923960 5.807031 4.533164 6.457633 5.668568 - 26 H 3.925028 5.098924 4.642765 5.857230 5.220247 - 27 H 3.313429 4.518752 3.266548 4.903760 3.926789 - 28 H 4.016512 6.058134 4.437813 6.546582 5.845390 - 29 H 3.709424 5.755085 4.917749 6.579468 6.250712 - 30 H 3.167162 5.079480 3.845456 5.601103 5.236269 - 31 H 3.644422 3.549129 3.672753 3.921258 3.404278 - 32 H 3.170723 2.595852 3.946597 3.471015 3.666454 - 33 H 4.026925 4.195014 4.849939 5.040941 4.847704 - 34 O 2.082002 3.037309 4.139737 4.343662 4.824338 - 35 O 2.097105 3.116506 3.029020 3.673019 3.970145 - 36 C 2.951576 3.990493 4.819978 5.131978 5.658664 - 37 C 2.984778 3.713631 4.354499 4.532480 5.142623 - 38 C 3.160827 3.963172 5.216421 5.360919 5.808808 - 39 C 3.179218 3.744642 3.220834 3.778767 4.022564 - 40 H 3.298453 4.758393 5.104035 5.844815 6.139726 - 41 H 3.907032 4.618421 5.805348 5.821958 6.522914 - 42 H 3.917816 4.753610 5.111659 5.447908 5.990669 - 43 H 3.396009 3.465267 4.632465 4.233816 5.135230 - 44 H 4.002061 4.422293 6.039594 5.843534 6.508690 - 45 H 3.648594 4.845427 5.682134 6.190700 6.459535 - 46 H 3.142028 3.723065 5.031584 5.099178 5.460217 - 47 H 4.018538 4.796569 4.132745 4.867240 5.043203 - 48 H 3.667657 3.621563 3.676578 3.526691 4.116984 - 49 H 3.158672 3.765871 2.533724 3.512390 3.387539 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.455643 0.000000 - 8 H 2.680248 3.948926 0.000000 - 9 H 2.596607 4.509233 1.782516 0.000000 - 10 H 4.502321 2.550469 2.409500 2.551447 0.000000 - 11 H 4.039130 2.751078 3.069841 2.434454 1.778090 - 12 H 1.097519 5.739999 2.480957 2.950698 4.704605 - 13 H 1.086618 5.918793 3.645795 3.585113 5.342081 - 14 H 1.091268 6.025899 3.065524 2.369393 4.706768 - 15 H 5.878988 1.087732 4.593075 5.341283 3.565813 - 16 H 5.945036 1.090900 3.985649 4.694287 2.361531 - 17 H 5.880396 1.092553 4.582312 4.751092 2.837719 - 18 O 5.225307 3.248253 5.197539 5.807347 5.112328 - 19 O 4.035559 3.841646 4.738920 4.504763 4.635761 - 20 C 5.873552 4.026444 6.182167 6.448613 5.876993 - 21 C 5.420022 3.799804 5.779865 5.649746 5.228713 - 22 C 6.207519 4.003402 6.028610 6.921284 6.059407 - 23 C 4.042526 4.602938 4.977212 4.213101 4.778559 - 24 H 5.996061 5.020143 6.711686 6.963627 6.709794 - 25 H 6.905086 4.271028 6.982425 7.285783 6.407314 - 26 H 6.074721 4.809798 6.697184 6.374518 6.127082 - 27 H 5.778953 3.138850 5.674851 5.515358 4.679425 - 28 H 7.119914 4.054680 6.702634 7.563934 6.384236 - 29 H 6.529969 5.036960 6.727921 7.580868 6.981838 - 30 H 5.969610 3.919930 5.543423 6.675150 5.786475 - 31 H 4.545848 4.253667 4.971598 4.053592 4.284438 - 32 H 3.149630 4.984822 4.458887 3.566732 4.696688 - 33 H 4.838012 5.527344 6.034360 5.213876 5.844833 - 34 O 3.204720 5.223545 4.600713 5.106890 5.801592 - 35 O 3.706764 3.956441 3.390106 4.709742 4.585215 - 36 C 4.017364 5.803121 5.101327 5.983096 6.511193 - 37 C 3.784534 5.363163 4.207503 5.444632 5.817022 - 38 C 3.957703 6.229092 5.784170 5.968915 6.855626 - 39 C 4.349072 3.956975 3.145758 4.795772 4.303330 - 40 H 4.988394 5.862243 5.839886 6.763598 6.972233 - 41 H 4.317327 6.855272 5.763751 6.569411 7.386809 - 42 H 4.810993 5.958508 4.991143 6.381496 6.560963 - 43 H 3.189325 5.802731 3.811294 5.011906 5.776307 - 44 H 4.051049 7.150192 6.193506 6.353159 7.541024 - 45 H 4.987305 6.508769 6.594958 6.875390 7.489550 - 46 H 3.832731 6.035430 5.709993 5.587018 6.544416 - 47 H 5.322547 4.641501 4.195139 5.877162 5.253908 - 48 H 3.953618 4.600007 2.677826 4.410346 4.330461 - 49 H 4.657551 3.041769 2.967867 4.544398 3.514435 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.640308 0.000000 - 13 H 4.667014 1.791960 0.000000 - 14 H 4.151265 1.786391 1.786567 0.000000 - 15 H 3.682613 6.121043 6.194384 6.585133 0.000000 - 16 H 3.198422 6.084349 6.543414 6.466828 1.784622 - 17 H 2.561927 6.326377 6.310011 6.324488 1.784991 - 18 O 4.522602 5.627554 5.063502 6.088708 2.613300 - 19 O 3.263679 4.877298 3.841379 4.544312 3.943665 - 20 C 4.910981 6.474517 5.578284 6.611443 3.500716 - 21 C 3.926968 6.197039 5.228911 5.952017 3.675550 - 22 C 5.761384 6.421156 6.013044 7.166077 3.092465 - 23 C 3.114495 5.051320 3.923281 4.203007 4.967571 - 24 H 5.679767 6.607799 5.508328 6.757695 4.487657 - 25 H 5.527300 7.477492 6.654696 7.633907 3.608003 - 26 H 4.669509 6.941011 5.777432 6.506756 4.705850 - 27 H 3.446507 6.517560 5.781700 6.246245 3.145708 - 28 H 6.134061 7.356391 6.987504 8.036263 3.023567 - 29 H 6.559592 6.754978 6.160711 7.513426 4.165485 - 30 H 5.782526 6.003249 5.879120 6.975878 3.044053 - 31 H 2.520165 5.510755 4.654012 4.590873 4.785874 - 32 H 3.154251 4.214128 3.051173 3.188505 5.428645 - 33 H 4.145112 5.882091 4.538790 4.943777 5.797183 - 34 O 5.128205 3.565296 2.560535 4.170081 5.040999 - 35 O 4.753341 3.496205 3.805745 4.751260 3.724063 - 36 C 6.158042 4.002291 3.455389 5.067152 5.453603 - 37 C 5.870821 3.424380 3.606464 4.867364 5.098282 - 38 C 5.888439 4.515802 3.054632 4.722657 6.034773 - 39 C 5.003580 3.887906 4.732137 5.285920 3.829558 - 40 H 6.604948 5.023694 4.436411 6.036986 5.323899 - 41 H 7.001470 4.235259 3.601234 5.297716 6.539903 - 42 H 6.784422 4.326169 4.649117 5.879206 5.569322 - 43 H 5.891653 2.604662 3.110829 4.214128 5.722496 - 44 H 6.626444 4.515209 3.014395 4.742370 6.999721 - 45 H 6.523665 5.497493 4.125832 5.785258 6.147564 - 46 H 5.350725 4.613709 2.991758 4.418989 5.970771 - 47 H 6.017737 4.790779 5.611224 6.290160 4.318325 - 48 H 5.143534 3.275297 4.474013 4.805922 4.676492 - 49 H 4.384241 4.349733 5.158614 5.495968 3.008683 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786614 0.000000 - 18 O 4.212524 3.601557 0.000000 - 19 O 4.868505 3.718524 2.627117 0.000000 - 20 C 5.083420 4.000564 1.431221 2.367819 0.000000 - 21 C 4.885631 3.472209 2.373415 1.430303 1.505356 - 22 C 4.779492 4.523149 1.432481 4.035117 2.383744 - 23 C 5.534419 4.276466 4.043339 1.431174 3.664463 - 24 H 6.070436 5.048631 2.065270 2.724373 1.094575 - 25 H 5.272034 4.143085 2.074314 3.313196 1.091973 - 26 H 5.882723 4.347465 3.316729 2.074182 2.137075 - 27 H 4.181232 2.581956 2.737129 2.066817 2.163589 - 28 H 4.769011 4.461914 2.071285 4.610739 2.670669 - 29 H 5.846318 5.506435 2.078783 4.390909 2.622116 - 30 H 4.514742 4.665587 2.043199 4.518681 3.301610 - 31 H 5.105118 3.732796 4.430606 2.079254 4.086290 - 32 H 5.820464 4.822396 4.525082 2.040961 4.394859 - 33 H 6.500090 5.116311 4.592866 2.068396 3.905691 - 34 O 6.037135 5.702033 3.117020 3.053203 3.693421 - 35 O 4.404459 4.844662 3.086816 4.172168 4.397501 - 36 C 6.493522 6.464534 3.602953 4.333703 4.434043 - 37 C 5.833870 6.202519 3.957796 4.868790 5.112015 - 38 C 7.143310 6.522574 3.798364 3.234239 3.860823 - 39 C 4.036503 4.991380 4.090454 5.250581 5.480302 - 40 H 6.593622 6.505666 3.255450 4.524542 4.036247 - 41 H 7.531316 7.500657 4.634236 5.113963 5.332175 - 42 H 6.332885 6.872202 4.531890 5.820445 5.744087 - 43 H 6.193700 6.628487 4.784553 5.235079 5.886945 - 44 H 8.012311 7.485425 4.833721 4.190624 4.948924 - 45 H 7.465486 6.780985 3.662644 3.600359 3.548208 - 46 H 6.994953 6.162687 3.882353 2.580370 3.689879 - 47 H 4.651628 5.708095 4.531764 6.075777 5.956728 - 48 H 4.584250 5.592428 4.962470 5.710710 6.293443 - 49 H 2.986110 4.110878 3.919316 5.066825 5.280939 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.671791 0.000000 - 23 C 2.388987 5.461140 0.000000 - 24 H 2.158955 2.720821 3.947893 0.000000 - 25 H 2.138258 2.558320 4.502636 1.780840 0.000000 - 26 H 1.092440 4.500796 2.549107 2.423220 2.548550 - 27 H 1.095111 3.982224 2.751920 3.072436 2.430780 - 28 H 3.945216 1.091122 5.996630 3.181354 2.382135 - 29 H 4.052063 1.092721 5.809897 2.504181 2.829712 - 30 H 4.411689 1.087635 5.909810 3.651459 3.576916 - 31 H 2.662088 5.859590 1.092427 4.593577 4.759356 - 32 H 3.304364 5.901035 1.087106 4.579923 5.334611 - 33 H 2.646159 5.960288 1.090614 3.987118 4.673204 - 34 O 3.999372 3.785407 3.982685 3.422838 4.727760 - 35 O 4.863965 3.302712 5.240185 4.664525 5.159774 - 36 C 5.086346 3.737619 5.375533 4.115174 5.330811 - 37 C 5.676715 4.012021 5.874704 5.081181 5.947043 - 38 C 4.084103 4.506155 3.948469 3.254484 4.886405 - 39 C 5.880945 4.145795 6.220054 5.906548 6.107352 - 40 H 4.979292 3.056201 5.731069 3.638224 4.793526 - 41 H 5.941703 4.735665 6.013092 4.864517 6.242324 - 42 H 6.491496 4.242194 6.902637 5.689926 6.464738 - 43 H 6.238376 5.018836 6.026444 5.865699 6.791259 - 44 H 5.133730 5.448270 4.702928 4.299924 5.964672 - 45 H 4.086872 4.144085 4.492739 2.713433 4.450602 - 46 H 3.528482 4.862045 3.025513 3.187309 4.735251 - 47 H 6.571307 4.231708 7.149532 6.329228 6.477597 - 48 H 6.532152 5.156653 6.495860 6.676559 7.006436 - 49 H 5.561809 4.089781 6.001988 5.891968 5.804348 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.780790 0.000000 - 28 H 4.711600 4.050559 0.000000 - 29 H 4.706129 4.586849 1.784372 0.000000 - 30 H 5.339882 4.636395 1.784384 1.786455 0.000000 - 31 H 2.859797 2.576180 6.254131 6.362459 6.283364 - 32 H 3.558140 3.692552 6.568827 6.221964 6.196475 - 33 H 2.338578 3.176967 6.460284 6.161431 6.542006 - 34 O 4.633038 4.765024 4.831133 3.704755 3.800414 - 35 O 5.849907 5.142371 4.210349 3.765220 2.616632 - 36 C 5.779202 5.799196 4.827493 3.502348 3.483756 - 37 C 6.540646 6.161371 5.034100 4.106050 3.378325 - 38 C 4.389775 5.048158 5.482360 4.176280 4.788705 - 39 C 6.930223 5.937818 4.844364 4.778187 3.248082 - 40 H 5.645261 5.710884 4.112929 2.601891 2.912412 - 41 H 6.527455 6.728801 5.818067 4.354436 4.499177 - 42 H 7.367229 6.951403 5.195629 4.258194 3.457885 - 43 H 7.079432 6.700616 6.034111 5.152537 4.392968 - 44 H 5.383344 6.089468 6.460516 5.050867 5.624862 - 45 H 4.301241 5.113575 5.058022 3.594045 4.580584 - 46 H 3.692783 4.495672 5.742127 4.672829 5.257451 - 47 H 7.615734 6.649082 4.859382 4.783586 3.194210 - 48 H 7.553789 6.600557 5.901962 5.731544 4.297888 - 49 H 6.645345 5.426214 4.603971 4.918057 3.280026 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783349 0.000000 - 33 H 1.785335 1.784514 0.000000 - 34 O 4.847897 3.734910 4.471034 0.000000 - 35 O 5.682776 5.061260 6.078613 2.628587 0.000000 - 36 C 6.187461 5.134251 5.876844 1.430353 2.377789 - 37 C 6.507083 5.550345 6.586323 2.379051 1.433292 - 38 C 4.977409 3.759980 4.082894 1.431572 4.045120 - 39 C 6.473965 6.014035 7.159285 4.031692 1.438175 - 40 H 6.523739 5.683662 6.154796 2.061704 2.756001 - 41 H 6.904634 5.656526 6.416471 2.073456 3.317050 - 42 H 7.516355 6.625798 7.598002 3.320207 2.083925 - 43 H 6.647719 5.514596 6.774302 2.761355 2.052636 - 44 H 5.754018 4.321448 4.786024 2.069249 4.599979 - 45 H 5.495817 4.528769 4.498542 2.080178 4.434080 - 46 H 4.098491 2.873418 3.045961 2.038777 4.517346 - 47 H 7.434055 6.995275 8.044180 4.629950 2.077278 - 48 H 6.747523 6.116135 7.465561 4.350690 2.077139 - 49 H 6.082648 5.912639 6.989262 4.514305 2.047541 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.506707 0.000000 - 38 C 2.388579 3.674740 0.000000 - 39 C 3.687313 2.390535 5.459518 0.000000 - 40 H 1.093580 2.163643 2.737354 4.031447 0.000000 - 41 H 1.091969 2.136569 2.551494 4.507760 1.776847 - 42 H 2.139284 1.092628 4.506729 2.599473 2.424794 - 43 H 2.173660 1.094682 3.990557 2.671241 3.080438 - 44 H 2.669857 3.931469 1.091049 5.958732 3.195493 - 45 H 2.640185 4.074805 1.092523 5.871472 2.539302 - 46 H 3.302251 4.409497 1.087747 5.883993 3.664475 - 47 H 3.981114 2.668941 6.022945 1.091048 4.132463 - 48 H 4.043913 2.628474 5.767268 1.095390 4.614832 - 49 H 4.423008 3.307550 5.905901 1.086887 4.677310 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.552789 0.000000 - 43 H 2.435236 1.774999 0.000000 - 44 H 2.371782 4.704712 4.036716 0.000000 - 45 H 2.828973 4.732521 4.609590 1.787007 0.000000 - 46 H 3.569433 5.340495 4.641286 1.785781 1.784233 - 47 H 4.737248 2.410949 3.107346 6.491189 6.295187 - 48 H 4.687738 2.897204 2.440426 6.112952 6.333943 - 49 H 5.344195 3.604579 3.618671 6.535057 6.298887 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.576997 0.000000 - 48 H 6.168177 1.789584 0.000000 - 49 H 6.172752 1.781988 1.793174 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3658051 0.3635566 0.3192124 - Leave Link 202 at Thu May 19 00:07:02 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2041.1423337724 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2882 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.61D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 195 - GePol: Fraction of low-weight points (<1% of avg) = 6.77% - GePol: Cavity surface area = 368.849 Ang**2 - GePol: Cavity volume = 458.149 Ang**3 - Leave Link 301 at Thu May 19 00:07:03 2022, MaxMem= 6039797760 cpu: 3.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51008 LenP2D= 108318. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 00:07:04 2022, MaxMem= 6039797760 cpu: 40.3 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 00:07:04 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.004339 -0.004025 0.012636 - Rot= 1.000000 0.000104 0.000025 0.000041 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87746472845 - Leave Link 401 at Thu May 19 00:07:08 2022, MaxMem= 6039797760 cpu: 112.6 elap: 4.1 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24917772. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1098. - Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2369 1722. - Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 754. - Iteration 1 A^-1*A deviation from orthogonality is 1.45D-14 for 2793 2774. - E= -1126.64164997437 - DIIS: error= 5.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64164997437 IErMin= 1 ErrMin= 5.32D-04 - ErrMax= 5.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-04 BMatP= 7.82D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.698 Goal= None Shift= 0.000 - RMSDP=3.79D-05 MaxDP=1.83D-03 OVMax= 3.91D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.79D-05 CP: 1.00D+00 - E= -1126.64233054753 Delta-E= -0.000680573162 Rises=F Damp=F - DIIS: error= 1.98D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64233054753 IErMin= 2 ErrMin= 1.98D-04 - ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 7.82D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 - Coeff-Com: 0.726D-01 0.927D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.724D-01 0.928D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=1.12D-03 DE=-6.81D-04 OVMax= 1.53D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.06D-05 CP: 1.00D+00 1.06D+00 - E= -1126.64237335795 Delta-E= -0.000042810418 Rises=F Damp=F - DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64237335795 IErMin= 3 ErrMin= 1.63D-04 - ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 6.70D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 - Coeff-Com: -0.453D-01 0.431D+00 0.615D+00 - Coeff-En: 0.000D+00 0.994D-01 0.901D+00 - Coeff: -0.453D-01 0.430D+00 0.615D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.22D-06 MaxDP=7.08D-04 DE=-4.28D-05 OVMax= 7.31D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.47D-06 CP: 1.00D+00 1.12D+00 8.44D-01 - E= -1126.64240198558 Delta-E= -0.000028627630 Rises=F Damp=F - DIIS: error= 2.90D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64240198558 IErMin= 4 ErrMin= 2.90D-05 - ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 3.98D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-01 0.358D-01 0.163D+00 0.818D+00 - Coeff: -0.165D-01 0.358D-01 0.163D+00 0.818D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.79D-06 MaxDP=1.40D-04 DE=-2.86D-05 OVMax= 2.66D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.37D-06 CP: 1.00D+00 1.13D+00 9.24D-01 1.14D+00 - E= -1126.64240349124 Delta-E= -0.000001505658 Rises=F Damp=F - DIIS: error= 9.49D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64240349124 IErMin= 5 ErrMin= 9.49D-06 - ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.49D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.208D-03-0.464D-01-0.242D-01 0.283D+00 0.788D+00 - Coeff: 0.208D-03-0.464D-01-0.242D-01 0.283D+00 0.788D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.01D-06 MaxDP=8.02D-05 DE=-1.51D-06 OVMax= 1.07D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.01D-07 CP: 1.00D+00 1.13D+00 9.69D-01 1.30D+00 1.10D+00 - E= -1126.64240377322 Delta-E= -0.000000281987 Rises=F Damp=F - DIIS: error= 2.25D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64240377322 IErMin= 6 ErrMin= 2.25D-06 - ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-09 BMatP= 2.33D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-02-0.120D-01-0.172D-01-0.183D-01 0.116D+00 0.929D+00 - Coeff: 0.150D-02-0.120D-01-0.172D-01-0.183D-01 0.116D+00 0.929D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.88D-07 MaxDP=2.80D-05 DE=-2.82D-07 OVMax= 3.95D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.75D-07 CP: 1.00D+00 1.14D+00 9.82D-01 1.34D+00 1.23D+00 - CP: 1.28D+00 - E= -1126.64240378937 Delta-E= -0.000000016147 Rises=F Damp=F - DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64240378937 IErMin= 7 ErrMin= 8.92D-07 - ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.69D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.403D-03-0.245D-03-0.295D-02-0.226D-01-0.238D-01 0.245D+00 - Coeff-Com: 0.804D+00 - Coeff: 0.403D-03-0.245D-03-0.295D-02-0.226D-01-0.238D-01 0.245D+00 - Coeff: 0.804D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=9.29D-06 DE=-1.61D-08 OVMax= 9.63D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.04D-08 CP: 1.00D+00 1.14D+00 9.86D-01 1.35D+00 1.26D+00 - CP: 1.42D+00 1.21D+00 - E= -1126.64240379061 Delta-E= -0.000000001234 Rises=F Damp=F - DIIS: error= 4.29D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64240379061 IErMin= 8 ErrMin= 4.29D-07 - ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.506D-04 0.165D-02 0.132D-02-0.640D-02-0.271D-01-0.324D-01 - Coeff-Com: 0.350D+00 0.713D+00 - Coeff: -0.506D-04 0.165D-02 0.132D-02-0.640D-02-0.271D-01-0.324D-01 - Coeff: 0.350D+00 0.713D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.17D-08 MaxDP=3.62D-06 DE=-1.23D-09 OVMax= 3.51D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.31D-08 CP: 1.00D+00 1.14D+00 9.87D-01 1.36D+00 1.27D+00 - CP: 1.46D+00 1.34D+00 1.00D+00 - E= -1126.64240379081 Delta-E= -0.000000000205 Rises=F Damp=F - DIIS: error= 6.88D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64240379081 IErMin= 9 ErrMin= 6.88D-08 - ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 2.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.449D-04 0.482D-03 0.610D-03 0.602D-04-0.563D-02-0.299D-01 - Coeff-Com: 0.382D-01 0.212D+00 0.784D+00 - Coeff: -0.449D-04 0.482D-03 0.610D-03 0.602D-04-0.563D-02-0.299D-01 - Coeff: 0.382D-01 0.212D+00 0.784D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.03D-08 MaxDP=8.10D-07 DE=-2.05D-10 OVMax= 9.26D-07 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 4.36D-09 CP: 1.00D+00 1.14D+00 9.87D-01 1.36D+00 1.27D+00 - CP: 1.47D+00 1.37D+00 1.07D+00 1.11D+00 - E= -1126.64240379082 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 2.08D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.64240379082 IErMin=10 ErrMin= 2.08D-08 - ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.27D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.665D-05-0.575D-04 0.146D-04 0.706D-03 0.152D-02-0.482D-02 - Coeff-Com: -0.283D-01-0.222D-01 0.191D+00 0.862D+00 - Coeff: -0.665D-05-0.575D-04 0.146D-04 0.706D-03 0.152D-02-0.482D-02 - Coeff: -0.283D-01-0.222D-01 0.191D+00 0.862D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.38D-09 MaxDP=2.49D-07 DE=-7.73D-12 OVMax= 3.92D-07 - - Error on total polarization charges = 0.03802 - SCF Done: E(RwB97X) = -1126.64240379 A.U. after 10 cycles - NFock= 10 Conv=0.34D-08 -V/T= 2.0043 - KE= 1.121843821234D+03 PE=-6.683967313606D+03 EE= 2.394338754808D+03 - Leave Link 502 at Thu May 19 00:14:02 2022, MaxMem= 6039797760 cpu: 11540.4 elap: 414.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51008 LenP2D= 108318. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 00:14:07 2022, MaxMem= 6039797760 cpu: 134.3 elap: 4.8 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 00:14:07 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 00:17:21 2022, MaxMem= 6039797760 cpu: 5422.0 elap: 193.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45063608D+02 1.59097517D+02 8.86391205D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000808202 -0.001104465 0.000152712 - 2 8 -0.001440588 -0.001008303 0.000587504 - 3 8 -0.000428260 0.001002208 0.000991800 - 4 6 0.000146426 0.000054932 -0.000712047 - 5 6 0.000455929 0.000241862 -0.000203377 - 6 6 0.002669709 0.003606765 -0.002301931 - 7 6 -0.000081015 -0.000683465 -0.000219427 - 8 1 -0.000106354 0.000529506 -0.000347682 - 9 1 0.000233912 0.000410070 -0.000060134 - 10 1 -0.000038903 0.000106263 0.000252165 - 11 1 0.000012731 -0.000176662 -0.000027521 - 12 1 -0.001251040 -0.000975007 0.002119159 - 13 1 0.000203747 -0.000088428 -0.000184097 - 14 1 0.000070884 -0.000479038 0.000283527 - 15 1 -0.000023133 0.000227309 -0.000047764 - 16 1 -0.000116072 0.000041889 0.000066288 - 17 1 -0.000205087 0.000121186 -0.000131520 - 18 8 0.000632369 -0.000424641 -0.000169496 - 19 8 -0.000148443 -0.000196155 -0.000087334 - 20 6 0.000414910 0.000214981 -0.000048287 - 21 6 -0.000327411 0.000052765 -0.000115414 - 22 6 -0.000348473 0.000342659 -0.000217553 - 23 6 -0.000116555 -0.000081302 -0.000034641 - 24 1 0.000007328 0.000059995 0.000051462 - 25 1 -0.000016102 -0.000118917 0.000001185 - 26 1 0.000134585 0.000197533 0.000070135 - 27 1 -0.000004402 -0.000142797 -0.000210421 - 28 1 -0.000001085 0.000112331 -0.000021177 - 29 1 -0.000039084 0.000013719 0.000035646 - 30 1 -0.000145533 -0.000075306 0.000150638 - 31 1 0.000024007 -0.000025739 0.000218040 - 32 1 0.000060071 -0.000016933 0.000026959 - 33 1 0.000077596 0.000023518 0.000017839 - 34 8 0.000237471 0.000028837 -0.000488839 - 35 8 0.002795691 -0.000531709 -0.001472349 - 36 6 -0.001184518 0.000147057 -0.000706293 - 37 6 0.000857963 0.003493558 0.000816801 - 38 6 -0.000079950 0.000082676 0.000799969 - 39 6 -0.002885719 -0.001811688 -0.000332361 - 40 1 0.000448845 -0.000141422 -0.000293817 - 41 1 0.000020319 -0.000118169 0.000036949 - 42 1 0.000592504 -0.000026116 0.000864066 - 43 1 -0.001742544 -0.002419506 -0.000202822 - 44 1 0.000081732 -0.000005190 0.000096963 - 45 1 -0.000006501 0.000151244 -0.000097760 - 46 1 -0.000035262 -0.000177673 -0.000219727 - 47 1 -0.000563380 -0.000193625 -0.000036939 - 48 1 0.001236777 -0.000250844 0.001035391 - 49 1 -0.000888294 0.000010237 0.000315532 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003606765 RMS 0.000812587 - Leave Link 716 at Thu May 19 00:17:21 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003759202 RMS 0.000505935 - Search for a local minimum. - Step number 34 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .50593D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 30 - ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 - ITU= 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Steepest descent step scaled to max of 0.05000. - Iteration 1 RMS(Cart)= 0.02261165 RMS(Int)= 0.00013691 - Iteration 2 RMS(Cart)= 0.00021822 RMS(Int)= 0.00001746 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001746 - ITry= 1 IFail=0 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.94524 0.00166 0.00000 0.02203 0.02203 3.96727 - R2 3.93865 0.00074 0.00000 0.00984 0.00987 3.94852 - R3 3.97678 -0.00015 0.00000 -0.00200 -0.00200 3.97477 - R4 3.96529 0.00011 0.00000 0.00141 0.00141 3.96671 - R5 3.93441 0.00036 0.00000 0.00475 0.00474 3.93916 - 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D101 0.53086 0.00007 0.00000 0.00092 0.00092 0.53177 - D102 2.61702 0.00005 0.00000 0.00065 0.00065 2.61767 - D103 1.05826 -0.00019 0.00000 -0.00248 -0.00248 1.05577 - D104 -3.13628 -0.00007 0.00000 -0.00090 -0.00091 -3.13718 - D105 -1.05011 -0.00009 0.00000 -0.00118 -0.00118 -1.05129 - D106 0.85176 -0.00007 0.00000 -0.00096 -0.00097 0.85079 - D107 2.93641 0.00001 0.00000 0.00019 0.00019 2.93660 - D108 -1.23658 -0.00006 0.00000 -0.00076 -0.00076 -1.23734 - D109 -1.23332 0.00000 0.00000 0.00003 0.00002 -1.23329 - D110 0.85133 0.00009 0.00000 0.00118 0.00118 0.85251 - D111 2.96153 0.00002 0.00000 0.00023 0.00023 2.96176 - D112 2.94042 0.00004 0.00000 0.00053 0.00053 2.94095 - D113 -1.25812 0.00013 0.00000 0.00168 0.00168 -1.25643 - D114 0.85208 0.00005 0.00000 0.00073 0.00073 0.85281 - D115 -0.70373 -0.00018 0.00000 -0.00236 -0.00236 -0.70608 - D116 1.41603 -0.00054 0.00000 -0.00725 -0.00725 1.40878 - D117 -2.79046 -0.00030 0.00000 -0.00394 -0.00393 -2.79438 - D118 2.89590 0.00019 0.00000 0.00252 0.00252 2.89842 - 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D137 1.00935 0.00037 0.00000 0.00487 0.00489 1.01424 - D138 3.10482 -0.00022 0.00000 -0.00286 -0.00290 3.10192 - D139 0.82045 0.00029 0.00000 0.00392 0.00392 0.82437 - D140 2.92225 -0.00049 0.00000 -0.00650 -0.00652 2.91573 - D141 -1.25240 -0.00105 0.00000 -0.01393 -0.01388 -1.26628 - D142 -1.26852 0.00050 0.00000 0.00668 0.00667 -1.26185 - D143 0.83328 -0.00028 0.00000 -0.00374 -0.00377 0.82951 - D144 2.94182 -0.00084 0.00000 -0.01117 -0.01113 2.93069 - D145 2.91026 0.00060 0.00000 0.00803 0.00801 2.91828 - D146 -1.27113 -0.00018 0.00000 -0.00240 -0.00242 -1.27355 - D147 0.83741 -0.00074 0.00000 -0.00982 -0.00978 0.82763 - Item Value Threshold Converged? - Maximum Force 0.003759 0.000015 NO - RMS Force 0.000506 0.000010 NO - Maximum Displacement 0.127210 0.000060 NO - RMS Displacement 0.022585 0.000040 NO - Predicted change in Energy=-4.465555D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 00:17:22 2022, MaxMem= 6039797760 cpu: 3.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.369780 42.093719 23.441775 - 2 8 0 37.097957 43.742862 23.176776 - 3 8 0 39.544920 43.678140 24.130629 - 4 6 0 37.751871 45.008859 23.335796 - 5 6 0 38.793426 44.858736 24.414249 - 6 6 0 35.986176 43.837197 22.289022 - 7 6 0 40.766978 43.601627 24.865956 - 8 1 0 38.207744 45.294667 22.379891 - 9 1 0 37.025603 45.772063 23.626344 - 10 1 0 39.451018 45.730887 24.404698 - 11 1 0 38.344176 44.766943 25.407938 - 12 1 0 36.315069 44.149680 21.309593 - 13 1 0 35.529143 42.852972 22.229938 - 14 1 0 35.272460 44.561258 22.680059 - 15 1 0 41.247306 42.663848 24.602141 - 16 1 0 41.408204 44.439967 24.591812 - 17 1 0 40.559715 43.627865 25.937899 - 18 8 0 39.698899 40.629120 24.157678 - 19 8 0 37.533722 41.590615 25.300289 - 20 6 0 39.223580 39.926969 25.308801 - 21 6 0 38.450281 40.902029 26.156240 - 22 6 0 40.664299 39.885834 23.411880 - 23 6 0 36.513739 42.291781 26.019232 - 24 1 0 38.588974 39.097287 24.983302 - 25 1 0 40.068070 39.528649 25.875445 - 26 1 0 37.900624 40.362090 26.929622 - 27 1 0 39.111362 41.631486 26.632715 - 28 1 0 41.554844 39.728901 24.022369 - 29 1 0 40.247256 38.920577 23.115396 - 30 1 0 40.915744 40.469901 22.531207 - 31 1 0 36.960116 43.044266 26.674446 - 32 1 0 35.871211 42.774015 25.287308 - 33 1 0 35.937306 41.582668 26.614083 - 34 8 0 37.143107 40.780931 22.384870 - 35 8 0 39.205275 42.147311 21.522400 - 36 6 0 37.728279 40.326515 21.161332 - 37 6 0 38.422348 41.496589 20.521507 - 38 6 0 36.192883 39.861492 22.936569 - 39 6 0 40.043479 43.156616 21.001191 - 40 1 0 38.430215 39.514451 21.383033 - 41 1 0 36.953924 39.947252 20.491479 - 42 1 0 39.067661 41.146943 19.714695 - 43 1 0 37.698747 42.204343 20.113165 - 44 1 0 35.354251 39.749206 22.249129 - 45 1 0 36.664288 38.891940 23.107729 - 46 1 0 35.848346 40.275580 23.879303 - 47 1 0 40.762302 42.710805 20.315119 - 48 1 0 39.452896 43.905070 20.481482 - 49 1 0 40.555021 43.605379 21.847264 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.099388 0.000000 - 3 O 2.089465 2.627100 0.000000 - 4 C 2.981793 1.433750 2.370148 0.000000 - 5 C 2.961504 2.377210 1.427933 1.506796 0.000000 - 6 C 3.170193 1.425855 4.010171 2.363515 3.666167 - 7 C 3.169959 4.041657 1.428281 3.662317 2.383122 - 8 H 3.376377 2.067547 2.732451 1.096933 2.161406 - 9 H 3.920599 2.079664 3.314480 1.092869 2.140130 - 10 H 3.914753 3.316163 2.073091 2.133303 1.092322 - 11 H 3.318521 2.753160 2.063685 2.168668 1.094380 - 12 H 3.604860 2.065136 4.314225 2.628324 4.035332 - 13 H 3.180288 2.037053 4.518849 3.288052 4.410198 - 14 H 4.032661 2.061296 4.597605 2.603424 3.936129 - 15 H 3.154623 4.518078 2.036965 4.395540 3.297630 - 16 H 4.007428 4.589826 2.065163 3.907683 2.654046 - 17 H 3.657875 4.429536 2.073297 4.069653 2.637485 - 18 O 2.103360 4.174021 3.053025 4.862975 4.333055 - 19 O 2.099090 3.054728 3.125825 3.948570 3.612829 - 20 C 2.984889 4.860539 3.944949 5.646617 5.030664 - 21 C 2.965624 4.333165 3.606678 5.030779 4.336798 - 22 C 3.184409 5.258396 4.018854 5.893506 5.406909 - 23 C 3.182358 3.244457 3.831040 4.014512 3.789749 - 24 H 3.376826 5.202695 4.756584 6.193682 5.793092 - 25 H 3.922566 5.819276 4.531704 6.468949 5.671829 - 26 H 3.922208 5.114464 4.640501 5.876238 5.229151 - 27 H 3.308429 4.522745 3.261472 4.911674 3.929099 - 28 H 4.009249 6.057288 4.432606 6.543083 5.839025 - 29 H 3.701387 5.759886 4.915117 6.583517 6.249990 - 30 H 3.154021 5.069964 3.837982 5.591029 5.226085 - 31 H 3.652514 3.569417 3.681577 3.953870 3.429550 - 32 H 3.179881 2.626388 3.956196 3.512806 3.694270 - 33 H 4.030092 4.222396 4.855246 5.077262 4.871273 - 34 O 2.084512 3.066299 4.148518 4.376098 4.844629 - 35 O 2.094020 3.118257 3.043297 3.686359 3.985504 - 36 C 2.955496 4.016310 4.832215 5.162674 5.679528 - 37 C 2.981156 3.721586 4.364068 4.550363 5.157051 - 38 C 3.158631 3.992730 5.218116 5.393071 5.823986 - 39 C 3.144435 3.708497 3.211531 3.759342 4.013579 - 40 H 3.300710 4.782455 5.111570 5.870430 6.154801 - 41 H 3.913594 4.651690 5.820327 5.860608 6.549395 - 42 H 3.908266 4.754422 5.112260 5.455096 5.994867 - 43 H 3.397377 3.480474 4.660521 4.272410 5.171407 - 44 H 4.001570 4.455371 6.044689 5.881613 6.528627 - 45 H 3.643032 4.870758 5.679091 6.217037 6.468608 - 46 H 3.139218 3.751948 5.030431 5.130569 5.474028 - 47 H 3.985088 4.762524 4.120178 4.844402 5.029210 - 48 H 3.635583 3.582828 3.657354 3.501277 4.100126 - 49 H 3.098848 3.706452 2.497870 3.470322 3.356119 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.436189 0.000000 - 8 H 2.658540 3.949251 0.000000 - 9 H 2.571486 4.499479 1.782978 0.000000 - 10 H 4.479651 2.545242 2.415754 2.547581 0.000000 - 11 H 4.018983 2.742567 3.076716 2.433717 1.777858 - 12 H 1.079397 5.724297 2.457387 2.916217 4.681247 - 13 H 1.086770 5.911344 3.627570 3.565170 5.328516 - 14 H 1.089295 5.990724 3.040376 2.331312 4.669343 - 15 H 5.865727 1.086160 4.593315 5.332537 3.559826 - 16 H 5.921533 1.090476 3.983221 4.681217 2.352034 - 17 H 5.854517 1.092112 4.579238 4.736118 2.828890 - 18 O 5.250519 3.237012 5.210700 5.820540 5.113755 - 19 O 4.063219 3.832331 4.764770 4.532635 4.649727 - 20 C 5.906753 4.010150 6.198598 6.467370 5.878316 - 21 C 5.444484 3.784145 5.797837 5.669860 5.233283 - 22 C 6.225665 3.991491 6.029522 6.923423 6.051643 - 23 C 4.071989 4.597367 5.013160 4.254442 4.802268 - 24 H 6.041560 5.004653 6.732801 6.988425 6.714354 - 25 H 6.934542 4.254021 6.994761 7.300362 6.404031 - 26 H 6.105460 4.792630 6.717491 6.398836 6.132124 - 27 H 5.787885 3.121532 5.685239 5.525670 4.678089 - 28 H 7.133908 4.041086 6.699146 7.562450 6.371507 - 29 H 6.558418 5.024620 6.732726 7.588345 6.976863 - 30 H 5.974779 3.909079 5.534847 6.666742 5.773506 - 31 H 4.561715 4.251292 5.006405 4.090976 4.309789 - 32 H 3.183283 4.983073 4.501794 3.616589 4.726216 - 33 H 4.877647 5.518865 6.071425 5.259467 5.868158 - 34 O 3.269318 5.219633 4.637596 5.144557 5.823078 - 35 O 3.715645 3.966525 3.411189 4.724021 4.605437 - 36 C 4.078174 5.803817 5.137831 6.018640 6.534103 - 37 C 3.812806 5.366816 4.233798 5.465399 5.836662 - 38 C 4.033395 6.215585 5.821421 6.008665 6.871728 - 39 C 4.310847 3.957006 3.137195 4.779075 4.308334 - 40 H 5.047799 5.856298 5.869762 6.794342 6.986886 - 41 H 4.393105 6.857835 5.808013 6.615205 7.416145 - 42 H 4.833237 5.953876 5.004632 6.392397 6.569295 - 43 H 3.214571 5.827132 3.866164 5.052146 5.824451 - 44 H 4.136737 7.140487 6.237921 6.400386 7.563762 - 45 H 5.058230 6.488805 6.626230 6.909096 7.497946 - 46 H 3.902961 6.019055 5.745105 5.626833 6.558633 - 47 H 5.289275 4.637209 4.179161 5.856486 5.250240 - 48 H 3.910236 4.587211 2.661829 4.389483 4.327266 - 49 H 4.596001 3.026127 2.940594 4.507375 3.503866 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.614621 0.000000 - 13 H 4.656971 1.773743 0.000000 - 14 H 4.113280 1.770481 1.785143 0.000000 - 15 H 3.674300 6.113553 6.193585 6.556931 0.000000 - 16 H 3.187670 6.066074 6.531489 6.427820 1.783422 - 17 H 2.546953 6.301629 6.297308 6.280112 1.785038 - 18 O 4.529901 5.652985 5.103780 6.102330 2.595231 - 19 O 3.279860 4.894852 3.878006 4.561099 3.928097 - 20 C 4.920216 6.502645 5.629365 6.633119 3.476397 - 21 C 3.938118 6.212597 5.268308 5.964255 3.652749 - 22 C 5.761288 6.443275 6.047373 7.174055 3.077983 - 23 C 3.138567 5.066750 3.955137 4.223905 4.955122 - 24 H 5.690803 6.647816 5.572140 6.794054 4.464568 - 25 H 5.534447 7.502397 6.703932 7.650851 3.583486 - 26 H 4.681344 6.960212 5.823696 6.526794 4.681403 - 27 H 3.452498 6.518910 5.805925 6.240531 3.122701 - 28 H 6.132703 7.372766 7.020092 8.038769 3.007429 - 29 H 6.561818 6.787234 6.205510 7.533618 4.150010 - 30 H 5.775216 6.016588 5.897903 6.971945 3.035145 - 31 H 2.547014 5.515404 4.673107 4.593972 4.776941 - 32 H 3.178344 4.232219 3.077459 3.217217 5.420700 - 33 H 4.169822 5.905071 4.582684 4.979012 5.780394 - 34 O 5.144881 3.631851 2.631014 4.228159 5.030519 - 35 O 4.764595 3.522508 3.809529 4.757557 3.731153 - 36 C 6.174982 4.078693 3.515836 5.125488 5.448472 - 37 C 5.880352 3.478592 3.623416 4.896257 5.098475 - 38 C 5.899083 4.588087 3.144651 4.795912 6.014525 - 39 C 4.990010 3.870702 4.688416 5.249213 3.828689 - 40 H 6.617849 5.095545 4.503241 6.092942 5.312001 - 41 H 7.023802 4.328724 3.673615 5.376453 6.535332 - 42 H 6.785341 4.374574 4.664557 5.903768 5.562282 - 43 H 5.917611 2.670270 3.099779 4.246276 5.740585 - 44 H 6.640438 4.601095 3.108749 4.832001 6.982828 - 45 H 6.529062 5.567682 4.212938 5.853311 6.120834 - 46 H 5.360805 4.672247 3.076564 4.487412 5.947696 - 47 H 6.000986 4.778831 5.574288 6.257434 4.314625 - 48 H 5.122699 3.254468 4.422651 4.768686 4.662657 - 49 H 4.349191 4.308428 5.096273 5.432559 2.992505 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786447 0.000000 - 18 O 4.199136 3.592027 0.000000 - 19 O 4.861312 3.703183 2.630214 0.000000 - 20 C 5.064958 3.984677 1.429695 2.371374 0.000000 - 21 C 4.869676 3.453631 2.372294 1.430694 1.505619 - 22 C 4.762957 4.516027 1.428525 4.033966 2.382366 - 23 C 5.532451 4.261649 4.046612 1.431390 3.666100 - 24 H 6.053557 5.032018 2.064002 2.725935 1.094096 - 25 H 5.250211 4.129066 2.073173 3.317444 1.092204 - 26 H 5.864942 4.326611 3.314931 2.073311 2.136961 - 27 H 4.162732 2.562425 2.734181 2.065425 2.161185 - 28 H 4.747621 4.456619 2.067180 4.611776 2.670005 - 29 H 5.830203 5.497519 2.075131 4.389320 2.621404 - 30 H 4.500004 4.658867 2.037516 4.512415 3.297457 - 31 H 5.105960 3.720242 4.434860 2.080969 4.087273 - 32 H 5.823865 4.809823 4.530765 2.040722 4.398240 - 33 H 6.494956 5.099678 4.592685 2.067525 3.904446 - 34 O 6.037400 5.692299 3.114157 3.050875 3.688766 - 35 O 4.419328 4.850070 3.081113 4.168506 4.389428 - 36 C 6.498502 6.459995 3.599029 4.332063 4.426857 - 37 C 5.843474 6.200643 3.950168 4.861610 5.101358 - 38 C 7.134552 6.500982 3.791110 3.221007 3.849272 - 39 C 4.049941 4.985947 4.058372 5.218571 5.445949 - 40 H 6.589794 6.496287 3.248185 4.523168 4.026319 - 41 H 7.539087 7.497475 4.630427 5.114828 5.325255 - 42 H 6.333121 6.863634 4.517378 5.809360 5.727710 - 43 H 6.230278 6.643725 4.779124 5.225911 5.874196 - 44 H 8.008854 7.466450 4.826259 4.177375 4.936081 - 45 H 7.449016 6.753754 3.650898 3.584143 3.530719 - 46 H 6.982966 6.137803 3.876757 2.566907 3.682010 - 47 H 4.658035 5.700675 4.497721 6.044044 5.920664 - 48 H 4.583029 5.574439 4.930191 5.679861 6.259463 - 49 H 2.992825 4.090699 3.863816 5.011078 5.223569 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.669610 0.000000 - 23 C 2.387546 5.460220 0.000000 - 24 H 2.156876 2.719954 3.947726 0.000000 - 25 H 2.140622 2.559731 4.504314 1.780370 0.000000 - 26 H 1.091684 4.498802 2.544792 2.421097 2.550242 - 27 H 1.093693 3.979032 2.749545 3.068488 2.431188 - 28 H 3.945624 1.091052 5.997378 3.180993 2.384216 - 29 H 4.049939 1.092496 5.808307 2.504037 2.831912 - 30 H 4.405237 1.086252 5.904508 3.648383 3.576092 - 31 H 2.660509 5.860119 1.093065 4.592580 4.759974 - 32 H 3.303177 5.901907 1.086787 4.582246 5.337784 - 33 H 2.643470 5.956325 1.090396 3.983454 4.672022 - 34 O 3.993320 3.775545 3.985895 3.417168 4.723107 - 35 O 4.857285 3.288337 5.242778 4.654064 5.152747 - 36 C 5.079529 3.725504 5.379272 4.106002 5.322976 - 37 C 5.666083 3.996890 5.873678 5.068730 5.936821 - 38 C 4.067535 4.496673 3.938536 3.242588 4.874921 - 39 C 5.847733 4.110335 6.195783 5.869493 6.076274 - 40 H 4.970843 3.040605 5.734176 3.627832 4.781688 - 41 H 5.936346 4.722224 6.020518 4.855132 6.233797 - 42 H 6.475696 4.220050 6.897851 5.673486 6.447832 - 43 H 6.227326 5.005148 6.024410 5.845044 6.780627 - 44 H 5.116632 5.437579 4.692843 4.285339 5.951378 - 45 H 4.064929 4.132846 4.478664 2.695247 4.432988 - 46 H 3.513822 4.854255 3.014483 3.180917 4.727427 - 47 H 6.537263 4.192850 7.124799 6.290691 6.444013 - 48 H 6.498182 5.119471 6.473639 6.642855 6.973259 - 49 H 5.505026 4.036704 5.955066 5.832921 5.751791 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779159 0.000000 - 28 H 4.712363 4.050227 0.000000 - 29 H 4.704568 4.583756 1.784873 0.000000 - 30 H 5.333725 4.628979 1.783562 1.785653 0.000000 - 31 H 2.853724 2.574014 6.255932 6.362149 6.280190 - 32 H 3.554306 3.689725 6.570880 6.222215 6.192927 - 33 H 2.333237 3.174486 6.458340 6.156558 6.533986 - 34 O 4.626449 4.758326 4.821991 3.691928 3.788265 - 35 O 5.841846 5.137141 4.197502 3.746355 2.599443 - 36 C 5.770973 5.792401 4.815109 3.484290 3.472327 - 37 C 6.528645 6.151407 5.019291 4.085876 3.363035 - 38 C 4.371664 5.031093 5.472400 4.165963 4.779111 - 39 C 6.895469 5.908378 4.812585 4.738715 3.212513 - 40 H 5.635920 5.701312 4.095777 2.579808 2.899835 - 41 H 6.520584 6.723539 5.803734 4.334172 4.486611 - 42 H 7.350723 6.935106 5.172328 4.232365 3.436064 - 43 H 7.063903 6.695385 6.023219 5.127515 4.382270 - 44 H 5.363456 6.072454 6.449197 5.037712 5.615084 - 45 H 4.277468 5.091052 5.045256 3.583091 4.571348 - 46 H 3.677468 4.479624 5.734409 4.665834 5.247252 - 47 H 7.580059 6.618350 4.823233 4.740533 3.155351 - 48 H 7.519359 6.566848 5.864849 5.693302 4.259306 - 49 H 6.587496 5.374100 4.556074 4.863152 3.229416 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.784070 0.000000 - 33 H 1.784952 1.784379 0.000000 - 34 O 4.853518 3.743561 4.470233 0.000000 - 35 O 5.691120 5.067866 6.076485 2.619806 0.000000 - 36 C 6.194407 5.144184 5.875202 1.430372 2.372169 - 37 C 6.510921 5.554545 6.580450 2.370811 1.427655 - 38 C 4.968946 3.756625 4.068399 1.432712 4.037245 - 39 C 6.457985 5.993747 7.130394 3.996324 1.411716 - 40 H 6.528387 5.693559 6.152722 2.065016 2.748107 - 41 H 6.915246 5.671228 6.418284 2.077436 3.312346 - 42 H 7.515299 6.627116 7.588842 3.311752 2.070621 - 43 H 6.655934 5.516898 6.763955 2.737788 2.063692 - 44 H 5.746274 4.318246 4.770153 2.069513 4.594499 - 45 H 5.481861 4.522172 4.479178 2.078480 4.423497 - 46 H 4.088335 2.867956 3.032394 2.040862 4.508585 - 47 H 7.416795 6.974914 8.014375 4.594220 2.049240 - 48 H 6.731102 6.099484 7.440545 4.326460 2.057801 - 49 H 6.044822 5.870532 6.938098 4.461803 2.013285 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.503390 0.000000 - 38 C 2.392730 3.671046 0.000000 - 39 C 3.659955 2.369357 5.425000 0.000000 - 40 H 1.096044 2.161286 2.745827 4.001723 0.000000 - 41 H 1.091865 2.134857 2.562227 4.483880 1.778094 - 42 H 2.135370 1.090700 4.505242 2.577999 2.419652 - 43 H 2.150759 1.091448 3.965878 2.682011 3.063189 - 44 H 2.674433 3.930807 1.090177 5.929304 3.204182 - 45 H 2.641694 4.069830 1.091582 5.834715 2.545701 - 46 H 3.305164 4.403538 1.085782 5.846627 3.671066 - 47 H 3.950470 2.644296 5.989171 1.089104 4.098261 - 48 H 4.030206 2.620003 5.745055 1.085849 4.597413 - 49 H 4.383141 3.279165 5.850771 1.085773 4.633142 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.551575 0.000000 - 43 H 2.406729 1.775049 0.000000 - 44 H 2.384849 4.708124 4.010823 0.000000 - 45 H 2.835902 4.730108 4.583616 1.785580 0.000000 - 46 H 3.578751 5.335468 4.618215 1.782882 1.782007 - 47 H 4.708723 2.382852 3.111697 6.462079 6.259083 - 48 H 4.680736 2.888535 2.470864 6.098743 6.309119 - 49 H 5.309233 3.578268 3.623300 6.486877 6.240440 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.540695 0.000000 - 48 H 6.140942 1.780025 0.000000 - 49 H 6.113063 1.786252 1.780408 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3657319 0.3647897 0.3180205 - Leave Link 202 at Thu May 19 00:17:22 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2041.8685924871 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2890 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.19D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 198 - GePol: Fraction of low-weight points (<1% of avg) = 6.85% - GePol: Cavity surface area = 368.241 Ang**2 - GePol: Cavity volume = 451.839 Ang**3 - Leave Link 301 at Thu May 19 00:17:22 2022, MaxMem= 6039797760 cpu: 2.6 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51019 LenP2D= 108364. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 00:17:23 2022, MaxMem= 6039797760 cpu: 38.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 00:17:23 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.006882 -0.014084 0.031236 - Rot= 1.000000 0.000217 -0.000003 0.000042 Ang= 0.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.87088705334 - Leave Link 401 at Thu May 19 00:17:28 2022, MaxMem= 6039797760 cpu: 115.1 elap: 4.2 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25056300. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. - Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2839 1112. - Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 946. - Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 2535 1148. - E= -1126.64098740430 - DIIS: error= 6.28D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64098740430 IErMin= 1 ErrMin= 6.28D-04 - ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.699 Goal= None Shift= 0.000 - RMSDP=5.36D-05 MaxDP=1.87D-03 OVMax= 4.30D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.36D-05 CP: 1.00D+00 - E= -1126.64205534879 Delta-E= -0.001067944489 Rises=F Damp=F - DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64205534879 IErMin= 2 ErrMin= 1.75D-04 - ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 1.04D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 - Coeff-Com: -0.337D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.336D-01 0.103D+01 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.24D-05 MaxDP=8.02D-04 DE=-1.07D-03 OVMax= 1.63D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.05D-05 CP: 1.00D+00 1.12D+00 - E= -1126.64211965879 Delta-E= -0.000064310003 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64211965879 IErMin= 3 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 5.65D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: -0.647D-01 0.440D+00 0.624D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.646D-01 0.440D+00 0.625D+00 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=4.69D-06 MaxDP=5.99D-04 DE=-6.43D-05 OVMax= 5.84D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.08D-06 CP: 1.00D+00 1.15D+00 8.54D-01 - E= -1126.64214266193 Delta-E= -0.000023003143 Rises=F Damp=F - DIIS: error= 3.05D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64214266193 IErMin= 4 ErrMin= 3.05D-05 - ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.06D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.130D-01-0.176D-02 0.171D+00 0.843D+00 - Coeff: -0.130D-01-0.176D-02 0.171D+00 0.843D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.79D-06 MaxDP=1.49D-04 DE=-2.30D-05 OVMax= 2.00D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.33D-06 CP: 1.00D+00 1.16D+00 9.50D-01 1.11D+00 - E= -1126.64214450067 Delta-E= -0.000001838731 Rises=F Damp=F - DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64214450067 IErMin= 5 ErrMin= 1.15D-05 - ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.88D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.308D-02-0.544D-01-0.116D-01 0.306D+00 0.757D+00 - Coeff: 0.308D-02-0.544D-01-0.116D-01 0.306D+00 0.757D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.31D-07 MaxDP=4.25D-05 DE=-1.84D-06 OVMax= 7.17D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.61D-07 CP: 1.00D+00 1.16D+00 9.84D-01 1.21D+00 1.05D+00 - E= -1126.64214477304 Delta-E= -0.000000272379 Rises=F Damp=F - DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64214477304 IErMin= 6 ErrMin= 1.79D-06 - ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 2.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.127D-02-0.884D-02-0.122D-01-0.337D-02 0.112D+00 0.911D+00 - Coeff: 0.127D-02-0.884D-02-0.122D-01-0.337D-02 0.112D+00 0.911D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.71D-07 MaxDP=1.41D-05 DE=-2.72D-07 OVMax= 2.44D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.35D-07 CP: 1.00D+00 1.16D+00 9.91D-01 1.24D+00 1.16D+00 - CP: 1.27D+00 - E= -1126.64214478584 Delta-E= -0.000000012791 Rises=F Damp=F - DIIS: error= 6.37D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64214478584 IErMin= 7 ErrMin= 6.37D-07 - ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 7.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.712D-05 0.277D-02-0.153D-02-0.269D-01-0.428D-01 0.193D+00 - Coeff-Com: 0.876D+00 - Coeff: 0.712D-05 0.277D-02-0.153D-02-0.269D-01-0.428D-01 0.193D+00 - Coeff: 0.876D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.46D-08 MaxDP=5.44D-06 DE=-1.28D-08 OVMax= 8.98D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.79D-08 CP: 1.00D+00 1.16D+00 9.92D-01 1.25D+00 1.19D+00 - CP: 1.41D+00 1.13D+00 - E= -1126.64214478716 Delta-E= -0.000000001327 Rises=F Damp=F - DIIS: error= 3.70D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64214478716 IErMin= 8 ErrMin= 3.70D-07 - ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 8.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-03 0.192D-02 0.740D-03-0.933D-02-0.273D-01-0.237D-01 - Coeff-Com: 0.336D+00 0.722D+00 - Coeff: -0.126D-03 0.192D-02 0.740D-03-0.933D-02-0.273D-01-0.237D-01 - Coeff: 0.336D+00 0.722D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.76D-08 MaxDP=1.48D-06 DE=-1.33D-09 OVMax= 2.97D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.37D-08 CP: 1.00D+00 1.16D+00 9.92D-01 1.25D+00 1.20D+00 - CP: 1.44D+00 1.21D+00 1.05D+00 - E= -1126.64214478737 Delta-E= -0.000000000205 Rises=F Damp=F - DIIS: error= 1.14D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64214478737 IErMin= 9 ErrMin= 1.14D-07 - ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.74D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.444D-04 0.374D-03 0.437D-03-0.254D-03-0.482D-02-0.313D-01 - Coeff-Com: 0.212D-01 0.256D+00 0.758D+00 - Coeff: -0.444D-04 0.374D-03 0.437D-03-0.254D-03-0.482D-02-0.313D-01 - Coeff: 0.212D-01 0.256D+00 0.758D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.06D-09 MaxDP=4.37D-07 DE=-2.05D-10 OVMax= 1.10D-06 - - Error on total polarization charges = 0.03874 - SCF Done: E(RwB97X) = -1126.64214479 A.U. after 9 cycles - NFock= 9 Conv=0.91D-08 -V/T= 2.0041 - KE= 1.121989710507D+03 PE=-6.685395202753D+03 EE= 2.394894754971D+03 - Leave Link 502 at Thu May 19 00:23:48 2022, MaxMem= 6039797760 cpu: 10586.9 elap: 380.0 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51019 LenP2D= 108364. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 202 - Leave Link 701 at Thu May 19 00:23:53 2022, MaxMem= 6039797760 cpu: 134.9 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 00:23:53 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 00:27:08 2022, MaxMem= 6039797760 cpu: 5451.3 elap: 195.0 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45045526D+02 1.59084942D+02 8.86647432D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000602828 -0.000235681 0.000467730 - 2 8 0.003272228 0.004395656 0.001582739 - 3 8 -0.001025939 -0.000975706 -0.000795921 - 4 6 0.001660987 -0.001550515 0.000842665 - 5 6 -0.000321160 0.001799369 -0.000837349 - 6 6 -0.005266505 -0.004030519 0.005471088 - 7 6 0.000792968 0.000216356 0.001065213 - 8 1 -0.000592458 -0.000553198 0.001354362 - 9 1 -0.000187840 -0.000736022 -0.000393896 - 10 1 0.000103290 -0.000167343 0.000324325 - 11 1 -0.000385572 -0.000123353 -0.000013087 - 12 1 0.004023801 0.002313844 -0.008129411 - 13 1 -0.000504020 -0.000198415 0.000145746 - 14 1 -0.001501196 0.000122046 0.000434752 - 15 1 0.000521294 -0.000745853 -0.000163372 - 16 1 0.000365070 0.000197588 0.000165604 - 17 1 0.000590943 0.000093648 0.000403101 - 18 8 -0.001057251 0.001546264 0.000316409 - 19 8 0.000521664 -0.000316373 -0.000139459 - 20 6 -0.000225485 -0.000083573 0.000339876 - 21 6 -0.000107155 -0.000139170 -0.000340760 - 22 6 0.000759414 -0.000878658 -0.000121586 - 23 6 0.000168933 0.000317614 -0.000011556 - 24 1 0.000042377 -0.000348055 -0.000131247 - 25 1 -0.000212175 0.000076927 0.000178708 - 26 1 -0.000092820 -0.000109641 0.000377549 - 27 1 0.000364308 0.000328570 0.000358625 - 28 1 0.000193948 -0.000081851 -0.000186224 - 29 1 0.000087609 -0.000242019 -0.000157220 - 30 1 0.000420121 0.000078562 -0.000636612 - 31 1 -0.000052709 -0.000051251 -0.000280677 - 32 1 -0.000069775 0.000086546 -0.000213549 - 33 1 -0.000055243 -0.000000916 0.000032603 - 34 8 -0.000812090 0.000062072 0.000183190 - 35 8 -0.008534388 -0.009026067 0.005211785 - 36 6 0.000541462 -0.002997801 0.001226334 - 37 6 -0.000403597 -0.000849339 -0.000787627 - 38 6 0.000678279 -0.000080352 -0.001063088 - 39 6 0.008081518 0.003558032 -0.000638773 - 40 1 -0.000879039 0.000694278 -0.000092816 - 41 1 -0.000299212 0.000119450 0.000401688 - 42 1 0.000580454 -0.000243845 -0.000946586 - 43 1 0.000181576 0.002124470 -0.001035925 - 44 1 -0.000310803 -0.000083444 -0.000310833 - 45 1 0.000046496 -0.000482656 -0.000011027 - 46 1 -0.000250696 0.000498951 0.000678331 - 47 1 0.001867190 0.000818147 -0.001068786 - 48 1 -0.004209737 0.004166392 -0.002205344 - 49 1 0.002093763 0.001716831 -0.000849694 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009026067 RMS 0.001954945 - Leave Link 716 at Thu May 19 00:27:08 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.013746681 RMS 0.001218784 - Search for a local minimum. - Step number 35 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12188D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 30 - ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 - ITU= -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.94949. - Iteration 1 RMS(Cart)= 0.01967634 RMS(Int)= 0.00010528 - Iteration 2 RMS(Cart)= 0.00015004 RMS(Int)= 0.00000130 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000130 - ITry= 1 IFail=0 DXMaxC= 8.68D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96727 -0.00033 -0.01555 0.00000 -0.01555 3.95172 - R2 3.94852 0.00034 -0.01335 0.00000 -0.01335 3.93517 - R3 3.97477 0.00010 -0.00010 0.00000 -0.00010 3.97467 - R4 3.96671 -0.00079 -0.00134 0.00000 -0.00134 3.96536 - R5 3.93916 0.00111 -0.00644 0.00000 -0.00644 3.93271 - R6 3.95713 0.00051 -0.00761 0.00000 -0.00761 3.94951 - R7 2.70939 -0.00139 -0.00702 0.00000 -0.00702 2.70238 - R8 2.69448 0.00376 0.01053 0.00000 0.01053 2.70501 - R9 2.69840 0.00111 -0.00215 0.00000 -0.00215 2.69626 - R10 2.69906 0.00268 0.00270 0.00000 0.00270 2.70176 - R11 2.84743 -0.00057 0.00003 0.00000 0.00003 2.84746 - R12 2.07290 -0.00155 0.03431 0.00000 0.03431 2.10721 - R13 2.06522 -0.00050 -0.00119 0.00000 -0.00119 2.06404 - R14 2.06419 -0.00008 -0.00049 0.00000 -0.00049 2.06369 - R15 2.06808 0.00015 0.00051 0.00000 0.00051 2.06859 - R16 2.03976 0.00930 0.00020 0.00000 0.00020 2.03997 - R17 2.05370 0.00039 0.00039 0.00000 0.00039 2.05409 - R18 2.05847 0.00120 0.00220 0.00000 0.00220 2.06067 - R19 2.05254 0.00089 0.00126 0.00000 0.00126 2.05380 - R20 2.06070 0.00032 0.00064 0.00000 0.00064 2.06134 - R21 2.06379 0.00030 0.00063 0.00000 0.00063 2.06442 - R22 2.70173 0.00097 0.00204 0.00000 0.00204 2.70377 - R23 2.69952 0.00208 0.00172 0.00000 0.00172 2.70124 - R24 2.70362 -0.00005 -0.00393 0.00000 -0.00393 2.69969 - R25 2.70493 -0.00001 -0.00016 0.00000 -0.00016 2.70477 - R26 2.84521 0.00005 -0.00044 0.00000 -0.00044 2.84476 - R27 2.06754 0.00027 -0.00007 0.00000 -0.00007 2.06747 - R28 2.06397 -0.00010 0.00002 0.00000 0.00002 2.06399 - R29 2.06298 0.00038 0.00074 0.00000 0.00074 2.06372 - R30 2.06678 0.00060 0.00008 0.00000 0.00008 2.06686 - R31 2.06179 0.00009 0.00060 0.00000 0.00060 2.06239 - R32 2.06452 0.00021 0.00088 0.00000 0.00088 2.06540 - R33 2.05272 0.00063 0.00034 0.00000 0.00034 2.05306 - R34 2.06559 -0.00024 -0.00033 0.00000 -0.00033 2.06526 - R35 2.05373 0.00025 -0.00093 0.00000 -0.00093 2.05280 - R36 2.06055 0.00004 -0.00015 0.00000 -0.00015 2.06040 - R37 2.70301 -0.00005 0.01242 0.00000 0.01242 2.71544 - R38 2.70743 -0.00030 -0.00381 0.00000 -0.00381 2.70363 - R39 2.69788 0.00114 -0.01211 0.00000 -0.01211 2.68577 - R40 2.66776 0.01375 0.01305 0.00000 0.01305 2.68081 - R41 2.84099 0.00226 0.02386 0.00000 0.02386 2.86485 - R42 2.07122 -0.00107 -0.00327 0.00000 -0.00327 2.06795 - R43 2.06333 -0.00009 -0.00066 0.00000 -0.00066 2.06267 - R44 2.06112 0.00114 0.00202 0.00000 0.00202 2.06315 - R45 2.06254 0.00162 0.01780 0.00000 0.01780 2.08033 - R46 2.06014 0.00044 -0.00016 0.00000 -0.00016 2.05997 - R47 2.06279 0.00046 -0.00010 0.00000 -0.00010 2.06269 - R48 2.05183 0.00085 0.00082 0.00000 0.00082 2.05265 - R49 2.05811 0.00158 0.00299 0.00000 0.00299 2.06110 - R50 2.05196 0.00620 0.00083 0.00000 0.00083 2.05278 - R51 2.05181 0.00104 0.00341 0.00000 0.00341 2.05522 - A1 1.35581 0.00013 0.01392 0.00000 0.01392 1.36973 - A2 1.62957 -0.00005 -0.00005 0.00000 -0.00005 1.62952 - A3 1.64508 0.00001 -0.00753 0.00000 -0.00753 1.63755 - A4 1.67690 -0.00077 -0.00393 0.00000 -0.00394 1.67297 - A5 1.63124 -0.00045 -0.00100 0.00000 -0.00100 1.63024 - A6 1.68490 -0.00047 0.00438 0.00000 0.00438 1.68928 - A7 1.62921 0.00049 -0.01555 0.00000 -0.01555 1.61366 - A8 1.35251 0.00012 -0.00242 0.00000 -0.00242 1.35009 - A9 1.67690 0.00024 -0.00370 0.00000 -0.00370 1.67320 - A10 1.64855 0.00076 0.00325 0.00000 0.00325 1.65179 - A11 1.63443 0.00007 0.00296 0.00000 0.00296 1.63738 - A12 1.35530 -0.00024 0.00714 0.00000 0.00713 1.36244 - A13 1.98594 -0.00022 -0.01551 0.00000 -0.01551 1.97043 - A14 2.21796 -0.00280 -0.00495 0.00000 -0.00495 2.21301 - A15 1.94578 0.00284 0.02061 0.00000 0.02061 1.96639 - A16 1.97843 -0.00037 -0.00812 0.00000 -0.00812 1.97031 - A17 2.22726 0.00001 0.00615 0.00000 0.00615 2.23341 - A18 1.97396 0.00040 0.00233 0.00000 0.00232 1.97628 - A19 1.88249 0.00095 0.01589 0.00000 0.01588 1.89838 - A20 1.89965 -0.00014 -0.00707 0.00000 -0.00707 1.89258 - A21 1.92094 -0.00092 -0.00861 0.00000 -0.00861 1.91233 - A22 1.94163 -0.00045 -0.00972 0.00000 -0.00972 1.93192 - A23 1.91629 0.00038 0.00097 0.00000 0.00097 1.91725 - A24 1.90276 0.00016 0.00834 0.00000 0.00835 1.91111 - A25 1.87968 -0.00061 -0.00342 0.00000 -0.00342 1.87626 - A26 1.91939 -0.00004 -0.00380 0.00000 -0.00380 1.91559 - A27 1.90397 0.00041 0.00464 0.00000 0.00464 1.90860 - A28 1.90745 0.00052 0.00348 0.00000 0.00348 1.91093 - A29 1.95462 -0.00022 -0.00080 0.00000 -0.00080 1.95382 - A30 1.89868 -0.00007 -0.00021 0.00000 -0.00021 1.89847 - A31 1.92465 -0.00190 -0.02940 0.00000 -0.02940 1.89526 - A32 1.87742 0.00024 0.00906 0.00000 0.00906 1.88648 - A33 1.90854 0.00121 0.00501 0.00000 0.00502 1.91356 - A34 1.91877 0.00041 0.01285 0.00000 0.01285 1.93161 - A35 1.91022 0.00074 0.00192 0.00000 0.00192 1.91215 - A36 1.92406 -0.00072 0.00029 0.00000 0.00029 1.92435 - A37 1.87505 0.00003 -0.00530 0.00000 -0.00530 1.86975 - A38 1.90976 0.00021 0.00121 0.00000 0.00121 1.91097 - A39 1.91948 0.00086 0.00776 0.00000 0.00776 1.92723 - A40 1.92054 -0.00020 0.00001 0.00000 0.00001 1.92056 - A41 1.92098 -0.00032 -0.00271 0.00000 -0.00271 1.91827 - A42 1.91759 -0.00056 -0.00101 0.00000 -0.00101 1.91658 - A43 1.98880 -0.00034 0.00008 0.00000 0.00008 1.98888 - A44 2.22894 0.00048 0.00516 0.00000 0.00516 2.23410 - A45 1.97087 -0.00012 -0.00543 0.00000 -0.00543 1.96545 - A46 1.97132 0.00042 0.00402 0.00000 0.00402 1.97534 - A47 2.22827 -0.00114 -0.00751 0.00000 -0.00751 2.22075 - A48 1.97336 0.00063 0.00372 0.00000 0.00372 1.97707 - A49 1.88166 -0.00002 -0.00104 0.00000 -0.00104 1.88062 - A50 1.90258 -0.00008 -0.00016 0.00000 -0.00016 1.90242 - A51 1.91747 0.00020 0.00031 0.00000 0.00032 1.91778 - A52 1.93976 0.00026 0.00323 0.00000 0.00323 1.94299 - A53 1.91909 -0.00031 -0.00241 0.00000 -0.00241 1.91668 - A54 1.90315 -0.00004 0.00006 0.00000 0.00006 1.90321 - A55 1.87968 -0.00019 -0.00296 0.00000 -0.00296 1.87671 - A56 1.91699 0.00007 0.00023 0.00000 0.00023 1.91723 - A57 1.90379 0.00008 0.00101 0.00000 0.00101 1.90479 - A58 1.91456 0.00023 -0.00087 0.00000 -0.00087 1.91369 - A59 1.94625 -0.00008 0.00244 0.00000 0.00244 1.94870 - A60 1.90242 -0.00012 0.00012 0.00000 0.00012 1.90255 - A61 1.91168 0.00019 0.00086 0.00000 0.00086 1.91254 - A62 1.92136 0.00016 -0.00150 0.00000 -0.00150 1.91985 - A63 1.87542 0.00050 0.00061 0.00000 0.00061 1.87604 - A64 1.91383 -0.00022 -0.00017 0.00000 -0.00017 1.91366 - A65 1.91989 -0.00035 0.00024 0.00000 0.00024 1.92013 - A66 1.92134 -0.00027 -0.00002 0.00000 -0.00002 1.92132 - A67 1.92548 -0.00003 -0.00170 0.00000 -0.00170 1.92378 - A68 1.87589 -0.00020 -0.00023 0.00000 -0.00023 1.87566 - A69 1.90938 0.00016 0.00184 0.00000 0.00184 1.91122 - A70 1.91736 -0.00002 -0.00052 0.00000 -0.00052 1.91684 - A71 1.91407 0.00007 0.00111 0.00000 0.00111 1.91518 - A72 1.92136 0.00001 -0.00053 0.00000 -0.00053 1.92083 - A73 1.97473 0.00050 -0.01084 0.00000 -0.01084 1.96389 - A74 2.21331 0.00035 0.01105 0.00000 0.01105 2.22436 - A75 1.97887 -0.00081 0.00082 0.00000 0.00082 1.97970 - A76 1.99559 0.00053 0.00850 0.00000 0.00850 2.00408 - A77 2.20633 0.00020 -0.00276 0.00000 -0.00276 2.20357 - A78 1.97430 -0.00089 -0.00449 0.00000 -0.00449 1.96981 - A79 1.88143 -0.00037 0.00611 0.00000 0.00611 1.88754 - A80 1.90113 -0.00001 -0.00341 0.00000 -0.00341 1.89772 - A81 1.92303 -0.00018 -0.00506 0.00000 -0.00506 1.91797 - A82 1.94664 0.00057 0.00587 0.00000 0.00587 1.95251 - A83 1.91417 0.00002 -0.00442 0.00000 -0.00442 1.90975 - A84 1.89751 -0.00005 0.00076 0.00000 0.00076 1.89827 - A85 1.88552 -0.00058 -0.00846 0.00000 -0.00845 1.87707 - A86 1.91798 0.00033 0.01135 0.00000 0.01134 1.92933 - A87 1.90742 -0.00077 -0.02209 0.00000 -0.02209 1.88533 - A88 1.91608 0.00029 0.00505 0.00000 0.00505 1.92113 - A89 1.93675 0.00120 0.02320 0.00000 0.02321 1.95996 - A90 1.90009 -0.00046 -0.00907 0.00000 -0.00906 1.89102 - A91 1.91079 -0.00006 -0.00117 0.00000 -0.00117 1.90962 - A92 1.92193 0.00024 0.00327 0.00000 0.00327 1.92520 - A93 1.87554 -0.00024 -0.00307 0.00000 -0.00307 1.87248 - A94 1.91729 -0.00012 0.00031 0.00000 0.00031 1.91760 - A95 1.92057 0.00007 0.00093 0.00000 0.00093 1.92149 - A96 1.91732 0.00010 -0.00033 0.00000 -0.00033 1.91699 - A97 1.90901 0.00227 0.00423 0.00000 0.00423 1.91324 - A98 1.92471 -0.00242 -0.02665 0.00000 -0.02665 1.89806 - A99 1.86245 0.00372 0.01050 0.00000 0.01050 1.87295 - A100 1.91731 -0.00019 0.00862 0.00000 0.00862 1.92593 - A101 1.92741 -0.00229 -0.00798 0.00000 -0.00798 1.91943 - A102 1.92230 -0.00101 0.01100 0.00000 0.01099 1.93330 - A103 2.98705 -0.00032 0.01292 0.00000 0.01292 2.99997 - A104 3.00089 0.00014 0.00639 0.00000 0.00639 3.00728 - A105 3.30648 -0.00082 -0.00398 0.00000 -0.00399 3.30249 - A106 2.96405 0.00012 -0.00182 0.00000 -0.00182 2.96223 - A107 2.96921 0.00040 -0.00749 0.00000 -0.00749 2.96172 - A108 3.28252 0.00021 -0.00878 0.00000 -0.00878 3.27374 - D1 0.19758 -0.00016 -0.00822 0.00000 -0.00822 0.18936 - D2 2.75616 0.00052 -0.00180 0.00000 -0.00180 2.75436 - D3 1.87245 -0.00063 -0.00322 0.00000 -0.00322 1.86924 - D4 -1.85215 0.00005 0.00320 0.00000 0.00320 -1.84895 - D5 -2.77163 -0.00056 -0.00073 0.00000 -0.00073 -2.77236 - D6 -0.21305 0.00011 0.00568 0.00000 0.00568 -0.20736 - D7 -1.41006 -0.00084 0.00556 0.00000 0.00556 -1.40450 - D8 1.14852 -0.00016 0.01198 0.00000 0.01198 1.16050 - D9 0.29320 0.00009 0.00341 0.00000 0.00340 0.29660 - D10 2.92361 0.00026 0.00424 0.00000 0.00423 2.92784 - D11 -2.67085 -0.00003 0.00522 0.00000 0.00522 -2.66563 - D12 -0.04044 0.00014 0.00605 0.00000 0.00605 -0.03439 - D13 -1.31310 0.00002 0.00284 0.00000 0.00284 -1.31026 - D14 1.31731 0.00019 0.00367 0.00000 0.00367 1.32098 - D15 1.95996 -0.00080 0.00302 0.00000 0.00302 1.96299 - 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D34 -1.70454 -0.00043 0.00269 0.00000 0.00269 -1.70185 - D35 -1.31629 -0.00020 -0.00144 0.00000 -0.00144 -1.31772 - D36 1.28782 -0.00034 0.00002 0.00000 0.00002 1.28784 - D37 -2.67404 -0.00033 0.00089 0.00000 0.00089 -2.67315 - D38 -0.06993 -0.00047 0.00234 0.00000 0.00234 -0.06759 - D39 0.31119 0.00051 0.00333 0.00000 0.00333 0.31452 - D40 2.91529 0.00037 0.00478 0.00000 0.00478 2.92008 - D41 -1.45317 -0.00019 0.00218 0.00000 0.00218 -1.45099 - D42 1.17111 -0.00080 0.00413 0.00000 0.00413 1.17524 - D43 -2.81374 -0.00034 -0.01021 0.00000 -0.01021 -2.82395 - D44 -0.18946 -0.00095 -0.00826 0.00000 -0.00826 -0.19772 - D45 1.83335 0.00003 -0.00809 0.00000 -0.00809 1.82526 - D46 -1.82555 -0.00059 -0.00615 0.00000 -0.00615 -1.83170 - D47 0.17074 -0.00004 -0.00406 0.00000 -0.00405 0.16669 - D48 2.79502 -0.00065 -0.00211 0.00000 -0.00211 2.79291 - D49 -0.61565 -0.00033 0.00634 0.00000 0.00635 -0.60931 - D50 1.49295 -0.00038 -0.00017 0.00000 -0.00017 1.49277 - D51 -2.70595 -0.00083 0.00062 0.00000 0.00062 -2.70534 - D52 3.01752 0.00085 0.00757 0.00000 0.00757 3.02509 - D53 -1.15707 0.00079 0.00105 0.00000 0.00105 -1.15602 - D54 0.92722 0.00035 0.00184 0.00000 0.00184 0.92906 - D55 -1.50183 0.00037 -0.00354 0.00000 -0.00354 -1.50538 - D56 0.59054 -0.00008 0.00042 0.00000 0.00042 0.59097 - D57 2.68010 -0.00013 0.00905 0.00000 0.00905 2.68915 - D58 1.06766 0.00025 -0.00694 0.00000 -0.00694 1.06072 - D59 -3.12315 -0.00020 -0.00298 0.00000 -0.00297 -3.12612 - D60 -1.03359 -0.00025 0.00565 0.00000 0.00565 -1.02794 - D61 -0.69867 0.00020 0.00406 0.00000 0.00406 -0.69461 - D62 -2.77571 -0.00004 0.00402 0.00000 0.00402 -2.77169 - D63 1.42647 -0.00018 0.00374 0.00000 0.00374 1.43020 - D64 2.87782 0.00014 0.00162 0.00000 0.00162 2.87943 - D65 0.80077 -0.00011 0.00158 0.00000 0.00158 0.80236 - D66 -1.28023 -0.00025 0.00130 0.00000 0.00130 -1.27893 - D67 0.48419 0.00007 0.00035 0.00000 0.00035 0.48453 - D68 2.56883 -0.00003 -0.00204 0.00000 -0.00204 2.56679 - D69 -1.60647 -0.00004 0.00239 0.00000 0.00239 -1.60408 - D70 3.11567 0.00006 -0.00133 0.00000 -0.00133 3.11435 - D71 -1.08287 -0.00005 -0.00371 0.00000 -0.00371 -1.08658 - D72 1.02501 -0.00006 0.00072 0.00000 0.00072 1.02573 - D73 0.83993 0.00028 0.00140 0.00000 0.00140 0.84133 - D74 2.92459 0.00018 -0.00319 0.00000 -0.00319 2.92140 - D75 -1.25342 0.00030 -0.00162 0.00000 -0.00162 -1.25504 - D76 -1.24219 0.00012 0.00591 0.00000 0.00591 -1.23628 - D77 0.84247 0.00001 0.00132 0.00000 0.00132 0.84379 - D78 2.94764 0.00014 0.00290 0.00000 0.00289 2.95054 - D79 2.93318 -0.00004 0.00113 0.00000 0.00113 2.93431 - D80 -1.26535 -0.00014 -0.00346 0.00000 -0.00346 -1.26881 - D81 0.83982 -0.00002 -0.00188 0.00000 -0.00189 0.83794 - D82 -0.62013 -0.00009 -0.00351 0.00000 -0.00351 -0.62364 - D83 1.48740 0.00016 -0.00032 0.00000 -0.00032 1.48708 - D84 -2.71131 0.00018 -0.00015 0.00000 -0.00015 -2.71147 - D85 2.93801 -0.00026 -0.00451 0.00000 -0.00451 2.93349 - D86 -1.23764 -0.00001 -0.00133 0.00000 -0.00133 -1.23897 - D87 0.84683 0.00001 -0.00116 0.00000 -0.00116 0.84567 - D88 2.51027 0.00003 0.00192 0.00000 0.00192 2.51219 - D89 -1.66728 -0.00001 0.00131 0.00000 0.00131 -1.66597 - D90 0.42511 0.00005 0.00079 0.00000 0.00079 0.42590 - D91 -1.11767 -0.00004 0.00102 0.00000 0.00102 -1.11664 - D92 0.98797 -0.00009 0.00041 0.00000 0.00041 0.98839 - D93 3.08036 -0.00003 -0.00011 0.00000 -0.00011 3.08026 - D94 -0.70838 -0.00002 -0.00164 0.00000 -0.00164 -0.71002 - D95 -2.79264 -0.00022 0.00103 0.00000 0.00103 -2.79161 - D96 1.40652 -0.00017 0.00012 0.00000 0.00012 1.40664 - D97 2.88057 0.00049 0.00013 0.00000 0.00013 2.88070 - D98 0.79631 0.00028 0.00280 0.00000 0.00280 0.79912 - D99 -1.28772 0.00033 0.00190 0.00000 0.00190 -1.28582 - D100 -1.55845 0.00016 0.00069 0.00000 0.00069 -1.55776 - D101 0.53177 -0.00001 -0.00106 0.00000 -0.00106 0.53072 - D102 2.61767 -0.00001 -0.00079 0.00000 -0.00079 2.61688 - D103 1.05577 0.00016 0.00289 0.00000 0.00289 1.05866 - D104 -3.13718 -0.00000 0.00114 0.00000 0.00114 -3.13605 - D105 -1.05129 -0.00001 0.00141 0.00000 0.00141 -1.04988 - D106 0.85079 -0.00006 0.00157 0.00000 0.00157 0.85236 - D107 2.93660 0.00004 -0.00039 0.00000 -0.00039 2.93621 - D108 -1.23734 0.00000 0.00078 0.00000 0.00078 -1.23657 - D109 -1.23329 -0.00010 0.00052 0.00000 0.00052 -1.23277 - D110 0.85251 0.00000 -0.00144 0.00000 -0.00144 0.85108 - D111 2.96176 -0.00004 -0.00027 0.00000 -0.00027 2.96149 - D112 2.94095 -0.00001 -0.00006 0.00000 -0.00006 2.94089 - D113 -1.25643 0.00010 -0.00202 0.00000 -0.00202 -1.25845 - D114 0.85281 0.00005 -0.00085 0.00000 -0.00085 0.85196 - D115 -0.70608 -0.00043 -0.00050 0.00000 -0.00050 -0.70659 - D116 1.40878 0.00004 0.00824 0.00000 0.00824 1.41702 - D117 -2.79438 -0.00013 0.00410 0.00000 0.00410 -2.79028 - D118 2.89842 -0.00062 -0.00568 0.00000 -0.00568 2.89274 - D119 -1.26990 -0.00015 0.00306 0.00000 0.00306 -1.26684 - D120 0.81012 -0.00031 -0.00108 0.00000 -0.00108 0.80904 - D121 2.57656 -0.00010 -0.00053 0.00000 -0.00053 2.57602 - D122 -1.59692 -0.00013 0.00117 0.00000 0.00118 -1.59574 - D123 0.49102 -0.00001 0.00079 0.00000 0.00079 0.49181 - D124 -1.10359 0.00010 -0.00202 0.00000 -0.00202 -1.10560 - D125 1.00612 0.00006 -0.00031 0.00000 -0.00031 1.00582 - D126 3.09406 0.00018 -0.00069 0.00000 -0.00069 3.09337 - D127 -0.58607 0.00014 0.00886 0.00000 0.00886 -0.57721 - D128 -2.67624 -0.00004 0.00127 0.00000 0.00127 -2.67497 - D129 1.52296 0.00080 0.01904 0.00000 0.01904 1.54199 - D130 3.00305 0.00041 0.00728 0.00000 0.00728 3.01033 - D131 0.91289 0.00022 -0.00031 0.00000 -0.00031 0.91258 - D132 -1.17111 0.00106 0.01746 0.00000 0.01746 -1.15365 - D133 2.55750 0.00073 0.00040 0.00000 0.00040 2.55790 - D134 -1.61533 0.00042 -0.00297 0.00000 -0.00297 -1.61830 - D135 0.47234 0.00008 0.00152 0.00000 0.00152 0.47387 - D136 -1.09611 0.00047 0.00555 0.00000 0.00555 -1.09056 - D137 1.01424 0.00016 0.00218 0.00000 0.00218 1.01642 - D138 3.10192 -0.00018 0.00667 0.00000 0.00667 3.10859 - D139 0.82437 -0.00015 -0.00385 0.00000 -0.00385 0.82052 - D140 2.91573 0.00006 0.00772 0.00000 0.00772 2.92345 - D141 -1.26628 0.00045 0.01494 0.00000 0.01493 -1.25135 - D142 -1.26185 -0.00024 -0.00709 0.00000 -0.00709 -1.26894 - D143 0.82951 -0.00003 0.00448 0.00000 0.00448 0.83399 - D144 2.93069 0.00036 0.01169 0.00000 0.01169 2.94238 - D145 2.91828 -0.00057 -0.00888 0.00000 -0.00888 2.90940 - D146 -1.27355 -0.00036 0.00269 0.00000 0.00269 -1.27086 - D147 0.82763 0.00003 0.00991 0.00000 0.00990 0.83753 - Item Value Threshold Converged? - Maximum Force 0.013747 0.000015 NO - RMS Force 0.001219 0.000010 NO - Maximum Displacement 0.086803 0.000060 NO - RMS Displacement 0.019698 0.000040 NO - Predicted change in Energy=-4.602571D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 00:27:08 2022, MaxMem= 6039797760 cpu: 6.1 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.365063 42.095829 23.446473 - 2 8 0 37.085988 43.728058 23.176762 - 3 8 0 39.551245 43.669422 24.119655 - 4 6 0 37.747608 44.985749 23.336376 - 5 6 0 38.799597 44.847812 24.406315 - 6 6 0 35.966750 43.802494 22.287519 - 7 6 0 40.782378 43.595933 24.842832 - 8 1 0 38.211228 45.266512 22.361875 - 9 1 0 37.020578 45.747276 23.627056 - 10 1 0 39.457252 45.719384 24.385140 - 11 1 0 38.358964 44.763126 25.404780 - 12 1 0 36.319324 44.113689 21.315830 - 13 1 0 35.512670 42.816397 22.233270 - 14 1 0 35.246757 44.529469 22.664640 - 15 1 0 41.256261 42.655712 24.573368 - 16 1 0 41.422272 44.432158 24.557989 - 17 1 0 40.594704 43.623019 25.918697 - 18 8 0 39.689634 40.626423 24.160789 - 19 8 0 37.536051 41.596031 25.308231 - 20 6 0 39.212918 39.925519 25.313436 - 21 6 0 38.448931 40.905578 26.163139 - 22 6 0 40.652313 39.873822 23.419081 - 23 6 0 36.519328 42.306499 26.022471 - 24 1 0 38.574645 39.098418 24.988667 - 25 1 0 40.056481 39.523875 25.879136 - 26 1 0 37.897511 40.368239 26.937626 - 27 1 0 39.114261 41.631955 26.638499 - 28 1 0 41.541355 39.712971 24.031307 - 29 1 0 40.228339 38.909870 23.126494 - 30 1 0 40.908711 40.452140 22.535823 - 31 1 0 36.970716 43.060927 26.671695 - 32 1 0 35.880206 42.787590 25.287548 - 33 1 0 35.937923 41.605371 26.621788 - 34 8 0 37.140249 40.784068 22.392861 - 35 8 0 39.203591 42.163696 21.533274 - 36 6 0 37.740053 40.335864 21.166418 - 37 6 0 38.440094 41.517111 20.523847 - 38 6 0 36.187356 39.862069 22.930270 - 39 6 0 40.041057 43.187343 21.020157 - 40 1 0 38.436729 39.522823 21.392529 - 41 1 0 36.968919 39.959959 20.491542 - 42 1 0 39.087554 41.174041 19.714487 - 43 1 0 37.729562 42.250277 20.112123 - 44 1 0 35.354594 39.755252 22.235005 - 45 1 0 36.654915 38.890672 23.101177 - 46 1 0 35.836463 40.273105 23.872492 - 47 1 0 40.768177 42.754948 20.331733 - 48 1 0 39.423680 43.919082 20.506911 - 49 1 0 40.553639 43.640322 21.865668 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.091159 0.000000 - 3 O 2.082402 2.640071 0.000000 - 4 C 2.957196 1.430037 2.366294 0.000000 - 5 C 2.946783 2.387908 1.426798 1.506810 0.000000 - 6 C 3.163508 1.431429 4.027783 2.381522 3.688768 - 7 C 3.169155 4.056666 1.429711 3.662079 2.385198 - 8 H 3.354585 2.072932 2.726927 1.115089 2.168230 - 9 H 3.895293 2.069851 3.311254 1.092241 2.140371 - 10 H 3.899246 3.323920 2.069217 2.135651 1.092060 - 11 H 3.308999 2.766929 2.066221 2.168321 1.094651 - 12 H 3.577212 2.049281 4.301641 2.623565 4.030111 - 13 H 3.182330 2.048569 4.538302 3.304222 4.433133 - 14 H 4.032083 2.070580 4.624431 2.629387 3.969566 - 15 H 3.153155 4.526765 2.034832 4.389745 3.296726 - 16 H 4.005051 4.605095 2.067522 3.911772 2.659736 - 17 H 3.662717 4.454248 2.080267 4.078158 2.647608 - 18 O 2.103305 4.167424 3.046423 4.843021 4.321178 - 19 O 2.098380 3.048156 3.126127 3.927234 3.603344 - 20 C 2.985742 4.852680 3.944159 5.626884 5.022218 - 21 C 2.967154 4.329255 3.609676 5.013007 4.330198 - 22 C 3.188978 5.256665 4.013694 5.880132 5.398867 - 23 C 3.175985 3.231097 3.830247 3.987752 3.777547 - 24 H 3.377389 5.189668 4.754262 6.170472 5.783189 - 25 H 3.923479 5.813931 4.531732 6.452022 5.665092 - 26 H 3.923177 5.107939 4.644740 5.857719 5.223779 - 27 H 3.311421 4.526716 3.269068 4.900989 3.927263 - 28 H 4.013587 6.058173 4.429656 6.532813 5.833050 - 29 H 3.704662 5.752550 4.908988 6.566155 6.240065 - 30 H 3.162459 5.075002 3.834338 5.584539 5.221976 - 31 H 3.643853 3.559902 3.679987 3.928467 3.416096 - 32 H 3.169006 2.606493 3.951978 3.482265 3.680208 - 33 H 4.026683 4.206192 4.855622 5.049341 4.859107 - 34 O 2.081102 3.047051 4.137631 4.348934 4.829229 - 35 O 2.089992 3.103630 3.012880 3.651719 3.952475 - 36 C 2.947333 3.997032 4.807769 5.131297 5.654843 - 37 C 2.980317 3.709427 4.335543 4.518994 5.127999 - 38 C 3.162049 3.976703 5.217885 5.371351 5.818948 - 39 C 3.144419 3.698074 3.174777 3.722774 3.970447 - 40 H 3.293051 4.763611 5.086615 5.839263 6.129445 - 41 H 3.904200 4.628464 5.795837 5.827349 6.524411 - 42 H 3.911446 4.745168 5.084038 5.426108 5.965967 - 43 H 3.397883 3.462663 4.625237 4.228350 5.131496 - 44 H 4.001110 4.434842 6.040242 5.856419 6.520492 - 45 H 3.649229 4.857143 5.680007 6.196714 6.464563 - 46 H 3.146050 3.739258 5.039411 5.113601 5.476594 - 47 H 3.988860 4.753909 4.082345 4.809177 4.985740 - 48 H 3.617451 3.553787 3.623606 3.457292 4.056769 - 49 H 3.110349 3.708270 2.467002 3.441942 3.315054 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.455508 0.000000 - 8 H 2.680775 3.944210 0.000000 - 9 H 2.585941 4.500836 1.802627 0.000000 - 10 H 4.500898 2.544501 2.418939 2.552028 0.000000 - 11 H 4.045099 2.747919 3.087798 2.433132 1.777732 - 12 H 1.079504 5.711975 2.450002 2.915841 4.673918 - 13 H 1.086978 5.931889 3.647166 3.578614 5.349542 - 14 H 1.090460 6.021554 3.069689 2.357062 4.701519 - 15 H 5.875299 1.086826 4.580305 5.328628 3.557801 - 16 H 5.942578 1.090813 3.978677 4.687332 2.355448 - 17 H 5.885204 1.092447 4.586176 4.747469 2.835550 - 18 O 5.239889 3.236860 5.191551 5.799299 5.103195 - 19 O 4.056586 3.841203 4.754925 4.508314 4.641676 - 20 C 5.892768 4.019529 6.183955 6.445392 5.872845 - 21 C 5.438178 3.798183 5.789979 5.649243 5.229792 - 22 C 6.218472 3.987242 6.013126 6.908705 6.044174 - 23 C 4.061184 4.607362 5.002416 4.222346 4.791663 - 24 H 6.018774 5.012284 6.713976 6.962500 6.706745 - 25 H 6.923308 4.264095 6.982403 7.281434 6.401206 - 26 H 6.094706 4.809223 6.710364 6.376748 6.130476 - 27 H 5.792158 3.140740 5.684627 5.512546 4.679995 - 28 H 7.130303 4.038814 6.687194 7.550740 6.367550 - 29 H 6.542384 5.021151 6.712695 7.569043 6.967657 - 30 H 5.975743 3.901498 5.521308 6.659342 5.768065 - 31 H 4.558385 4.261424 4.997802 4.060638 4.298673 - 32 H 3.168232 4.988234 4.487569 3.580143 4.712220 - 33 H 4.859431 5.531343 6.059597 5.224551 5.857762 - 34 O 3.240230 5.212873 4.608715 5.115758 5.804741 - 35 O 3.705628 3.936629 3.361373 4.689511 4.565129 - 36 C 4.052036 5.779257 5.095332 5.987968 6.503171 - 37 C 3.801440 5.334925 4.181952 5.435000 5.796834 - 38 C 3.998593 6.222046 5.798890 5.984599 6.864183 - 39 C 4.310985 3.915271 3.077568 4.740514 4.251491 - 40 H 5.021692 5.830685 5.829274 6.763313 6.956619 - 41 H 4.358319 6.833483 5.762028 6.582336 7.383961 - 42 H 4.823761 5.919283 4.952264 6.363573 6.527773 - 43 H 3.201441 5.788789 3.793554 5.008634 5.768733 - 44 H 4.093613 7.142299 6.208900 6.373199 7.551540 - 45 H 5.026093 6.496830 6.604545 6.886456 7.492194 - 46 H 3.871138 6.036955 5.731979 5.606150 6.560097 - 47 H 5.289248 4.588842 4.119152 5.818735 5.190040 - 48 H 3.890311 4.555293 2.593549 4.341946 4.275847 - 49 H 4.609100 2.986268 2.894409 4.474848 3.445621 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.615346 0.000000 - 13 H 4.685043 1.781952 0.000000 - 14 H 4.153168 1.772727 1.786450 0.000000 - 15 H 3.677875 6.091846 6.204088 6.577867 0.000000 - 16 H 3.195379 6.054180 6.552740 6.459971 1.784252 - 17 H 2.561735 6.301271 6.329303 6.325431 1.784166 - 18 O 4.520012 5.622616 5.094933 6.100114 2.596643 - 19 O 3.273683 4.874248 3.877983 4.564483 3.937373 - 20 C 4.913249 6.472596 5.615730 6.628944 3.489542 - 21 C 3.932414 6.190606 5.264668 5.968752 3.670346 - 22 C 5.753933 6.416769 6.039936 7.173860 3.071814 - 23 C 3.130627 5.045632 3.953656 4.223276 4.965922 - 24 H 5.684064 6.612801 5.548987 6.780283 4.474134 - 25 H 5.527777 7.473719 6.691730 7.649993 3.599014 - 26 H 4.677348 6.937121 5.814801 6.526924 4.701430 - 27 H 3.449169 6.503959 5.812091 6.256575 3.146587 - 28 H 6.125203 7.349132 7.014929 8.042910 3.005801 - 29 H 6.553301 6.755637 6.188403 7.523919 4.145045 - 30 H 5.772064 5.996482 5.899026 6.978462 3.021276 - 31 H 2.535703 5.497082 4.678173 4.602732 4.788848 - 32 H 3.171865 4.210214 3.076447 3.211705 5.424887 - 33 H 4.161005 5.881353 4.572364 4.968609 5.795166 - 34 O 5.137103 3.594480 2.608609 4.205615 5.019882 - 35 O 4.739092 3.488373 3.812992 4.746936 3.701041 - 36 C 6.160148 4.038905 3.500350 5.103676 5.417815 - 37 C 5.862312 3.444868 3.630438 4.884127 5.062195 - 38 C 5.904189 4.549736 3.109511 4.768637 6.016478 - 39 C 4.953529 3.846665 4.702715 5.243180 3.792712 - 40 H 6.600378 5.056217 4.483814 6.071300 5.280387 - 41 H 7.010174 4.284261 3.648768 5.344961 6.504589 - 42 H 6.766965 4.343837 4.671337 5.891860 5.523347 - 43 H 5.892603 2.628685 3.119994 4.227810 5.701288 - 44 H 6.644737 4.557583 3.065224 4.794722 6.979275 - 45 H 6.534225 5.529918 4.179629 5.828336 6.124970 - 46 H 5.373194 4.638940 3.043062 4.463551 5.961732 - 47 H 5.964302 4.754673 5.589273 6.251196 4.270778 - 48 H 5.082829 3.213914 4.415001 4.740786 4.635788 - 49 H 4.313073 4.296024 5.121069 5.439847 2.965598 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786365 0.000000 - 18 O 4.200408 3.590122 0.000000 - 19 O 4.869209 3.719772 2.625772 0.000000 - 20 C 5.075603 3.993391 1.430776 2.366963 0.000000 - 21 C 4.884059 3.471106 2.372061 1.428615 1.505385 - 22 C 4.761132 4.506426 1.429437 4.030630 2.379730 - 23 C 5.540939 4.284004 4.042197 1.431304 3.664317 - 24 H 6.061621 5.041587 2.064795 2.723759 1.094058 - 25 H 5.263274 4.134516 2.074343 3.312450 1.092214 - 26 H 5.882351 4.348179 3.314994 2.071968 2.136419 - 27 H 4.182891 2.583440 2.735178 2.064376 2.162741 - 28 H 4.749980 4.443744 2.068824 4.606399 2.666581 - 29 H 5.828406 5.490391 2.075216 4.384501 2.616361 - 30 H 4.493712 4.647247 2.038882 4.513265 3.296692 - 31 H 5.115113 3.743828 4.429895 2.079557 4.086944 - 32 H 5.826779 4.829367 4.522385 2.040114 4.393072 - 33 H 6.506003 5.123558 4.592405 2.068703 3.906312 - 34 O 6.027608 5.694244 3.106410 3.052101 3.682774 - 35 O 4.383763 4.826671 3.082740 4.165721 4.393080 - 36 C 6.468472 6.445043 3.584906 4.334081 4.419896 - 37 C 5.802171 6.179125 3.947407 4.869687 5.105936 - 38 C 7.137194 6.519214 3.790035 3.237329 3.851952 - 39 C 3.996696 4.948942 4.067602 5.214874 5.455049 - 40 H 6.560120 6.477241 3.232796 4.521298 4.017232 - 41 H 7.507923 7.484539 4.616258 5.118482 5.318588 - 42 H 6.286951 6.838217 4.520176 5.820241 5.737836 - 43 H 6.177576 6.618894 4.782309 5.240708 5.887147 - 44 H 8.005400 7.482511 4.822879 4.194275 4.938866 - 45 H 7.453729 6.771666 3.653099 3.600897 3.536719 - 46 H 6.997778 6.168447 3.880061 2.588451 3.687490 - 47 H 4.593704 5.656660 4.511713 6.046095 5.936486 - 48 H 4.546301 5.544941 4.925766 5.657949 6.252652 - 49 H 2.937707 4.053274 3.885573 5.013602 5.242557 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667324 0.000000 - 23 C 2.388669 5.456842 0.000000 - 24 H 2.158938 2.716902 3.947767 0.000000 - 25 H 2.138685 2.555259 4.502776 1.780389 0.000000 - 26 H 1.092075 4.495947 2.548284 2.422684 2.548431 - 27 H 1.093735 3.977599 2.751032 3.071147 2.430723 - 28 H 3.940825 1.091371 5.992652 3.177355 2.378041 - 29 H 4.046029 1.092961 5.803494 2.497588 2.825522 - 30 H 4.406080 1.086432 5.904409 3.646487 3.572913 - 31 H 2.662570 5.855877 1.092888 4.594197 4.760339 - 32 H 3.302571 5.895270 1.086295 4.578134 5.333205 - 33 H 2.646740 5.956599 1.090317 3.988007 4.674042 - 34 O 3.992794 3.770447 3.984646 3.411321 4.716630 - 35 O 4.856750 3.301301 5.232452 4.661678 5.155831 - 36 C 5.078809 3.710692 5.380969 4.103341 5.313650 - 37 C 5.672359 3.997085 5.877698 5.079645 5.938418 - 38 C 4.081063 4.491650 3.955648 3.243348 4.876506 - 39 C 5.847357 4.136169 6.180745 5.883769 6.085303 - 40 H 4.966979 3.023066 5.732508 3.623720 4.770035 - 41 H 5.937309 4.705878 6.024911 4.852292 6.224899 - 42 H 6.485755 4.226471 6.904267 5.691068 6.454825 - 43 H 6.240232 5.012582 6.033244 5.867628 6.790158 - 44 H 5.131122 5.429726 4.712787 4.287518 5.953231 - 45 H 4.080925 4.128782 4.496689 2.700211 4.437190 - 46 H 3.531582 4.853599 3.037006 3.181725 4.732495 - 47 H 6.542505 4.224456 7.116061 6.314177 6.459104 - 48 H 6.482612 5.133654 6.438718 6.636701 6.969870 - 49 H 5.511522 4.075457 5.944221 5.856486 5.770635 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779588 0.000000 - 28 H 4.706768 4.046077 0.000000 - 29 H 4.699396 4.580950 1.785404 0.000000 - 30 H 5.333876 4.630763 1.784119 1.786167 0.000000 - 31 H 2.860111 2.576402 6.250696 6.357030 6.278456 - 32 H 3.556056 3.690484 6.563538 6.213946 6.189683 - 33 H 2.338853 3.176493 6.456796 6.155524 6.537108 - 34 O 4.626148 4.758264 4.816793 3.686074 3.785752 - 35 O 5.842648 5.133620 4.208488 3.765082 2.615715 - 36 C 5.773447 5.788953 4.800571 3.473748 3.453865 - 37 C 6.538414 6.152777 5.017471 4.095033 3.358017 - 38 C 4.386313 5.044822 5.468073 4.156288 4.774407 - 39 C 6.896272 5.902877 4.836237 4.771635 3.245213 - 40 H 5.635032 5.694532 4.078972 2.567531 2.877750 - 41 H 6.525409 6.721841 5.787755 4.320819 4.465791 - 42 H 7.364730 6.939189 5.175984 4.250841 3.434777 - 43 H 7.082214 6.700246 6.027246 5.146711 4.383447 - 44 H 5.381155 6.086697 6.442399 5.026213 5.605744 - 45 H 4.294833 5.106434 5.041688 3.573566 4.566464 - 46 H 3.694863 4.499025 5.734524 4.658702 5.248470 - 47 H 7.587814 6.616030 4.851627 4.784009 3.190720 - 48 H 7.502784 6.551570 5.881946 5.709807 4.282697 - 49 H 6.594414 5.374502 4.592349 4.906392 3.277147 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783196 0.000000 - 33 H 1.785439 1.783583 0.000000 - 34 O 4.849870 3.739119 4.472577 0.000000 - 35 O 5.673986 5.052593 6.072008 2.626717 0.000000 - 36 C 6.190793 5.143316 5.883909 1.436947 2.370126 - 37 C 6.506802 5.555176 6.591929 2.391687 1.421246 - 38 C 4.984436 3.769585 4.090064 1.430698 4.043112 - 39 C 6.432951 5.973534 7.121559 4.009331 1.418623 - 40 H 6.522037 5.689084 6.158424 2.066946 2.753560 - 41 H 6.914498 5.672958 6.430415 2.079308 3.306874 - 42 H 7.512927 6.629451 7.603751 3.334331 2.073853 - 43 H 6.652892 5.522123 6.782448 2.774675 2.049372 - 44 H 5.763988 4.334669 4.796570 2.066869 4.594324 - 45 H 5.499032 4.535015 4.503151 2.078993 4.434722 - 46 H 4.110233 2.885642 3.056772 2.037216 4.514845 - 47 H 7.396583 6.960849 8.013593 4.614594 2.059420 - 48 H 6.690144 6.057307 7.409148 4.312677 2.045297 - 49 H 6.022535 5.854689 6.933003 4.481891 2.028187 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516015 0.000000 - 38 C 2.397191 3.688477 0.000000 - 39 C 3.667007 2.366237 5.436634 0.000000 - 40 H 1.094312 2.175271 2.745800 4.017615 0.000000 - 41 H 1.091516 2.142457 2.562775 4.487033 1.776888 - 42 H 2.150907 1.091771 4.524785 2.582116 2.442523 - 43 H 2.185549 1.100865 4.002985 2.654360 3.094919 - 44 H 2.677575 3.943669 1.090090 5.934479 3.203646 - 45 H 2.647527 4.089949 1.091528 5.853032 2.548325 - 46 H 3.309144 4.420393 1.086213 5.857236 3.670766 - 47 H 3.964619 2.643694 6.008749 1.090686 4.124023 - 48 H 4.013602 2.595610 5.727636 1.086286 4.591893 - 49 H 4.395982 3.282618 5.871371 1.087575 4.653919 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.562503 0.000000 - 43 H 2.442968 1.777791 0.000000 - 44 H 2.384872 4.722390 4.046264 0.000000 - 45 H 2.837634 4.754070 4.623446 1.785661 0.000000 - 46 H 3.579293 5.354464 4.651173 1.783742 1.782109 - 47 H 4.719307 2.388463 3.088058 6.475145 6.286603 - 48 H 4.658406 2.876833 2.410561 6.072994 6.299301 - 49 H 5.318224 3.586018 3.603131 6.500789 6.267832 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.558836 0.000000 - 48 H 6.122778 1.787055 0.000000 - 49 H 6.133290 1.784060 1.789060 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3670407 0.3645908 0.3196174 - Leave Link 202 at Thu May 19 00:27:08 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.5797484575 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2880 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.23D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 6.84% - GePol: Cavity surface area = 367.338 Ang**2 - GePol: Cavity volume = 455.116 Ang**3 - Leave Link 301 at Thu May 19 00:27:08 2022, MaxMem= 6039797760 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51032 LenP2D= 108415. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 00:27:10 2022, MaxMem= 6039797760 cpu: 37.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 00:27:10 2022, MaxMem= 6039797760 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.002059 0.001381 0.000946 - Rot= 1.000000 0.000003 -0.000004 0.000011 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.019410 -0.019436 0.002107 - Rot= 1.000000 -0.000029 -0.000028 -0.000150 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 5.05D-02 - Max alpha theta= 0.448 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 00:27:11 2022, MaxMem= 6039797760 cpu: 37.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24883200. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.14D-14 for 451. - Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-14 for 691 451. - Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 451. - Iteration 1 A^-1*A deviation from orthogonality is 1.02D-10 for 2548 2175. - Iteration 2 A*A^-1 deviation from unit magnitude is 1.35D-12 for 691. - Iteration 2 A*A^-1 deviation from orthogonality is 1.33D-12 for 691 451. - Iteration 2 A^-1*A deviation from unit magnitude is 7.77D-15 for 691. - Iteration 2 A^-1*A deviation from orthogonality is 1.39D-14 for 691 451. - E= -1126.64610092380 - DIIS: error= 1.26D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64610092380 IErMin= 1 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.88D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 36.100 Goal= None Shift= 0.000 - RMSDP=2.81D-06 MaxDP=1.52D-04 OVMax= 1.15D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.81D-06 CP: 1.00D+00 - E= -1126.64610124645 Delta-E= -0.000000322655 Rises=F Damp=F - DIIS: error= 6.41D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64610124645 IErMin= 2 ErrMin= 6.41D-06 - ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 1.88D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.212D+00 0.788D+00 - Coeff: 0.212D+00 0.788D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.34D-07 MaxDP=1.92D-05 DE=-3.23D-07 OVMax= 3.02D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.78D-07 CP: 1.00D+00 1.08D+00 - E= -1126.64610127588 Delta-E= -0.000000029426 Rises=F Damp=F - DIIS: error= 1.96D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64610127588 IErMin= 3 ErrMin= 1.96D-06 - ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 3.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-02 0.219D+00 0.784D+00 - Coeff: -0.334D-02 0.219D+00 0.784D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.14D-07 MaxDP=9.56D-06 DE=-2.94D-08 OVMax= 1.42D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.20D-07 CP: 1.00D+00 1.13D+00 1.18D+00 - E= -1126.64610128060 Delta-E= -0.000000004723 Rises=F Damp=F - DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64610128060 IErMin= 4 ErrMin= 1.17D-06 - ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 5.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.307D-01-0.127D-01 0.344D+00 0.699D+00 - Coeff: -0.307D-01-0.127D-01 0.344D+00 0.699D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.91D-08 MaxDP=5.35D-06 DE=-4.72D-09 OVMax= 7.73D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.15D-08 CP: 1.00D+00 1.15D+00 1.32D+00 1.20D+00 - E= -1126.64610128186 Delta-E= -0.000000001264 Rises=F Damp=F - DIIS: error= 1.94D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64610128186 IErMin= 5 ErrMin= 1.94D-07 - ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 1.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D-02-0.201D-01-0.367D-01 0.107D+00 0.953D+00 - Coeff: -0.391D-02-0.201D-01-0.367D-01 0.107D+00 0.953D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.06D-08 MaxDP=2.94D-06 DE=-1.26D-09 OVMax= 3.75D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 1.00D+00 1.16D+00 1.38D+00 1.39D+00 1.39D+00 - E= -1126.64610128198 Delta-E= -0.000000000118 Rises=F Damp=F - DIIS: error= 5.50D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64610128198 IErMin= 6 ErrMin= 5.50D-08 - ErrMax= 5.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 6.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-02-0.399D-02-0.377D-01-0.286D-01 0.259D+00 0.810D+00 - Coeff: 0.125D-02-0.399D-02-0.377D-01-0.286D-01 0.259D+00 0.810D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.19D-08 MaxDP=9.54D-07 DE=-1.18D-10 OVMax= 1.01D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.89D-09 CP: 1.00D+00 1.16D+00 1.39D+00 1.45D+00 1.54D+00 - CP: 1.28D+00 - E= -1126.64610128199 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.53D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64610128199 IErMin= 7 ErrMin= 1.53D-08 - ErrMax= 1.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 7.29D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.412D-03 0.563D-03-0.173D-02-0.105D-01-0.425D-01 0.113D+00 - Coeff-Com: 0.941D+00 - Coeff: 0.412D-03 0.563D-03-0.173D-02-0.105D-01-0.425D-01 0.113D+00 - Coeff: 0.941D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.07D-09 MaxDP=3.01D-07 DE=-3.18D-12 OVMax= 3.79D-07 - - Error on total polarization charges = 0.06766 - SCF Done: E(RwB97X) = -1126.64610128 A.U. after 7 cycles - NFock= 7 Conv=0.41D-08 -V/T= 2.0042 - KE= 1.121915767492D+03 PE=-6.688626907173D+03 EE= 2.396485289941D+03 - Leave Link 502 at Thu May 19 00:32:00 2022, MaxMem= 6039797760 cpu: 8035.2 elap: 288.6 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51032 LenP2D= 108415. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 200 - Leave Link 701 at Thu May 19 00:32:05 2022, MaxMem= 6039797760 cpu: 135.8 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 00:32:05 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 00:35:22 2022, MaxMem= 6039797760 cpu: 5501.8 elap: 196.8 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45036674D+02 1.59156394D+02 8.85674885D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000813305 -0.000665806 -0.000799575 - 2 8 0.001661622 -0.000324749 0.005451029 - 3 8 0.000061940 -0.001092024 0.001864493 - 4 6 0.003856989 0.003036371 -0.012313089 - 5 6 -0.001498143 0.000669308 -0.000512280 - 6 6 -0.001524307 0.000817943 0.005036662 - 7 6 0.000627008 -0.000881812 0.000254311 - 8 1 -0.010795714 -0.001164707 0.010061018 - 9 1 0.000443999 0.000664818 -0.000832323 - 10 1 -0.000465399 0.000468162 -0.000023661 - 11 1 -0.000043190 -0.000350348 0.000067463 - 12 1 -0.032065667 0.572312397 0.706021529 - 13 1 0.000742099 0.000008327 0.000447117 - 14 1 -0.000578302 -0.000216661 0.001033252 - 15 1 0.000678530 -0.000245838 0.000175254 - 16 1 0.000033731 0.000171641 0.000000740 - 17 1 -0.000274254 0.000144762 -0.000003795 - 18 8 -0.000198377 -0.000075021 0.000953609 - 19 8 -0.000773308 0.000254376 -0.000580302 - 20 6 0.000559691 0.000696097 0.000282198 - 21 6 -0.000608704 -0.000819708 0.000002187 - 22 6 0.000183406 -0.000667691 -0.000440721 - 23 6 0.000519616 0.000027929 0.000154461 - 24 1 -0.000172028 -0.000207951 -0.000056181 - 25 1 -0.000070424 -0.000032258 -0.000061112 - 26 1 0.000062125 0.000046828 0.000365285 - 27 1 0.000597188 0.000420980 0.000242452 - 28 1 0.000025075 0.000025224 -0.000219426 - 29 1 0.000365972 0.000068826 -0.000081818 - 30 1 0.000168360 0.000237804 -0.000592405 - 31 1 -0.000102742 -0.000166092 0.000015299 - 32 1 -0.000199221 0.000201373 -0.000404919 - 33 1 0.000039482 -0.000181332 0.000141322 - 34 8 0.002571068 -0.000167284 -0.003764127 - 35 8 0.002321265 -0.007994632 0.006152328 - 36 6 -0.001434973 0.003371792 -0.001186556 - 37 6 -0.008319624 0.000407353 -0.000739210 - 38 6 0.000567982 0.000271151 -0.000693620 - 39 6 0.003420609 0.001676692 -0.000329483 - 40 1 0.000299992 0.000651788 -0.000272351 - 41 1 -0.000553210 -0.000175988 0.000350108 - 42 1 0.000790523 -0.000908825 0.000574401 - 43 1 0.521922074 -0.011118034 -0.767677868 - 44 1 -0.000576087 -0.000247026 -0.000169903 - 45 1 0.000196789 -0.000594456 -0.000012412 - 46 1 -0.000310302 0.000363478 0.000646495 - 47 1 0.000440515 0.000439155 -0.000755801 - 48 1 -0.482191954 -0.559757286 0.053883332 - 49 1 0.000411583 0.000600953 -0.001653408 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.767677868 RMS 0.123397122 - Leave Link 716 at Thu May 19 00:35:22 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 1.115137555 RMS 0.208999762 - Search for a local minimum. - Step number 36 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20900D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 - ITU= 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 - ITU= 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.92515. - Iteration 1 RMS(Cart)= 0.00096994 RMS(Int)= 0.00000025 - Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.28D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95172 0.61197 -0.00076 0.00000 -0.00076 3.95095 - R2 3.93517 0.10785 -0.00066 0.00000 -0.00066 3.93451 - R3 3.97467 0.02908 -0.00001 0.00000 -0.00001 3.97467 - R4 3.96536 -0.02263 -0.00007 0.00000 -0.00007 3.96530 - R5 3.93271 0.24695 -0.00032 0.00000 -0.00032 3.93240 - R6 3.94951 0.37359 -0.00037 0.00000 -0.00037 3.94914 - R7 2.70238 -0.04792 -0.00035 0.00000 -0.00035 2.70203 - R8 2.70501 -0.35996 0.00052 0.00000 0.00052 2.70553 - R9 2.69626 -0.14025 -0.00011 0.00000 -0.00011 2.69615 - R10 2.70176 -0.02114 0.00013 0.00000 0.00013 2.70190 - R11 2.84746 -0.29906 0.00000 0.00000 0.00000 2.84746 - R12 2.10721 -0.00962 0.00169 0.00000 0.00169 2.10890 - R13 2.06404 0.00111 -0.00006 0.00000 -0.00006 2.06398 - R14 2.06369 -0.00234 -0.00002 0.00000 -0.00002 2.06367 - R15 2.06859 -0.00211 0.00003 0.00000 0.00003 2.06862 - R16 2.03997 -0.47619 0.00001 0.00000 0.00001 2.03998 - R17 2.05409 0.00910 0.00002 0.00000 0.00002 2.05411 - R18 2.06067 -0.00714 0.00011 0.00000 0.00011 2.06078 - R19 2.05380 -0.01087 0.00006 0.00000 0.00006 2.05387 - R20 2.06134 0.00340 0.00003 0.00000 0.00003 2.06137 - R21 2.06442 0.00235 0.00003 0.00000 0.00003 2.06446 - R22 2.70377 0.03678 0.00010 0.00000 0.00010 2.70387 - R23 2.70124 -0.01603 0.00008 0.00000 0.00008 2.70133 - R24 2.69969 -0.01698 -0.00019 0.00000 -0.00019 2.69950 - R25 2.70477 0.01059 -0.00001 0.00000 -0.00001 2.70476 - R26 2.84476 -0.01850 -0.00002 0.00000 -0.00002 2.84474 - R27 2.06747 -0.00800 -0.00000 0.00000 -0.00000 2.06747 - R28 2.06399 0.00251 0.00000 0.00000 0.00000 2.06399 - R29 2.06372 0.00015 0.00004 0.00000 0.00004 2.06376 - R30 2.06686 0.00532 0.00000 0.00000 0.00000 2.06686 - R31 2.06239 0.00928 0.00003 0.00000 0.00003 2.06242 - R32 2.06540 -0.01006 0.00004 0.00000 0.00004 2.06544 - R33 2.05306 -0.00312 0.00002 0.00000 0.00002 2.05308 - R34 2.06526 -0.00371 -0.00002 0.00000 -0.00002 2.06524 - R35 2.05280 0.00732 -0.00005 0.00000 -0.00005 2.05275 - R36 2.06040 -0.00026 -0.00001 0.00000 -0.00001 2.06039 - R37 2.71544 0.30881 0.00061 0.00000 0.00061 2.71605 - R38 2.70363 0.00194 -0.00019 0.00000 -0.00019 2.70344 - R39 2.68577 -0.03087 -0.00060 0.00000 -0.00060 2.68517 - R40 2.68081 -0.70397 0.00064 0.00000 0.00064 2.68145 - R41 2.86485 0.03005 0.00117 0.00000 0.00117 2.86603 - R42 2.06795 0.01139 -0.00016 0.00000 -0.00016 2.06779 - R43 2.06267 -0.00549 -0.00003 0.00000 -0.00003 2.06263 - R44 2.06315 0.00566 0.00010 0.00000 0.00010 2.06325 - R45 2.08033 -0.06712 0.00088 0.00000 0.00088 2.08121 - R46 2.05997 -0.00467 -0.00001 0.00000 -0.00001 2.05996 - R47 2.06269 0.00973 -0.00001 0.00000 -0.00001 2.06268 - R48 2.05265 -0.00280 0.00004 0.00000 0.00004 2.05269 - R49 2.06110 0.00232 0.00015 0.00000 0.00015 2.06125 - R50 2.05278 -0.13110 0.00004 0.00000 0.00004 2.05282 - R51 2.05522 -0.00026 0.00017 0.00000 0.00017 2.05539 - A1 1.36973 -0.17419 0.00069 0.00000 0.00069 1.37042 - A2 1.62952 -0.40372 -0.00000 0.00000 -0.00000 1.62952 - A3 1.63755 0.48223 -0.00037 0.00000 -0.00037 1.63718 - A4 1.67297 0.69778 -0.00019 0.00000 -0.00019 1.67278 - A5 1.63024 -0.14210 -0.00005 0.00000 -0.00005 1.63019 - A6 1.68928 -0.09969 0.00022 0.00000 0.00022 1.68950 - A7 1.61366 0.30430 -0.00077 0.00000 -0.00077 1.61289 - A8 1.35009 0.01787 -0.00012 0.00000 -0.00012 1.34997 - A9 1.67320 -0.09449 -0.00018 0.00000 -0.00018 1.67302 - A10 1.65179 -0.24391 0.00016 0.00000 0.00016 1.65195 - A11 1.63738 0.08692 0.00015 0.00000 0.00015 1.63753 - A12 1.36244 -0.29045 0.00035 0.00000 0.00035 1.36279 - A13 1.97043 0.00047 -0.00076 0.00000 -0.00076 1.96967 - A14 2.21301 1.02215 -0.00024 0.00000 -0.00024 2.21277 - A15 1.96639 -0.92659 0.00101 0.00000 0.00101 1.96741 - A16 1.97031 0.12539 -0.00040 0.00000 -0.00040 1.96991 - A17 2.23341 0.08054 0.00030 0.00000 0.00030 2.23371 - A18 1.97628 -0.23247 0.00011 0.00000 0.00011 1.97640 - A19 1.89838 -0.00146 0.00078 0.00000 0.00078 1.89916 - A20 1.89258 -0.06748 -0.00035 0.00000 -0.00035 1.89223 - A21 1.91233 0.05358 -0.00043 0.00000 -0.00043 1.91190 - A22 1.93192 0.14166 -0.00048 0.00000 -0.00048 1.93144 - A23 1.91725 -0.12018 0.00005 0.00000 0.00005 1.91730 - A24 1.91111 -0.00514 0.00041 0.00000 0.00041 1.91152 - A25 1.87626 0.17932 -0.00017 0.00000 -0.00017 1.87609 - A26 1.91559 0.01061 -0.00019 0.00000 -0.00019 1.91540 - A27 1.90860 -0.10361 0.00023 0.00000 0.00023 1.90883 - A28 1.91093 0.01996 0.00017 0.00000 0.00017 1.91110 - A29 1.95382 -0.13207 -0.00004 0.00000 -0.00004 1.95378 - A30 1.89847 0.02757 -0.00001 0.00000 -0.00001 1.89846 - A31 1.89526 -0.38100 -0.00145 0.00000 -0.00145 1.89381 - 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D143 0.83399 -0.07569 0.00022 0.00000 0.00022 0.83421 - D144 2.94238 -0.15040 0.00058 0.00000 0.00058 2.94296 - D145 2.90940 -0.00615 -0.00044 0.00000 -0.00044 2.90896 - D146 -1.27086 -0.01350 0.00013 0.00000 0.00013 -1.27073 - D147 0.83753 -0.08822 0.00049 0.00000 0.00049 0.83802 - Item Value Threshold Converged? - Maximum Force 1.115138 0.000015 NO - RMS Force 0.209000 0.000010 NO - Maximum Displacement 0.004276 0.000060 NO - RMS Displacement 0.000970 0.000040 NO - Predicted change in Energy=-2.270139D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 00:35:22 2022, MaxMem= 6039797760 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364832 42.095934 23.446701 - 2 8 0 37.085404 43.727329 23.176763 - 3 8 0 39.551552 43.668992 24.119111 - 4 6 0 37.747399 44.984611 23.336407 - 5 6 0 38.799897 44.847273 24.405923 - 6 6 0 35.965802 43.800783 22.287453 - 7 6 0 40.783128 43.595650 24.841686 - 8 1 0 38.211399 45.265118 22.360991 - 9 1 0 37.020329 45.746052 23.627094 - 10 1 0 39.457550 45.718816 24.384177 - 11 1 0 38.359689 44.762935 25.404619 - 12 1 0 36.319534 44.111926 21.316163 - 13 1 0 35.511869 42.814593 22.233440 - 14 1 0 35.245500 44.527891 22.663890 - 15 1 0 41.256691 42.655308 24.571946 - 16 1 0 41.422954 44.431770 24.556318 - 17 1 0 40.596421 43.622776 25.917735 - 18 8 0 39.689178 40.626291 24.160941 - 19 8 0 37.536167 41.596299 25.308618 - 20 6 0 39.212393 39.925452 25.313664 - 21 6 0 38.448866 40.905756 26.163475 - 22 6 0 40.651722 39.873232 23.419436 - 23 6 0 36.519605 42.307225 26.022624 - 24 1 0 38.573939 39.098478 24.988931 - 25 1 0 40.055909 39.523644 25.879318 - 26 1 0 37.897358 40.368546 26.938017 - 27 1 0 39.114404 41.631981 26.638781 - 28 1 0 41.540689 39.712189 24.031749 - 29 1 0 40.227407 38.909346 23.127042 - 30 1 0 40.908363 40.451265 22.536051 - 31 1 0 36.971240 43.061747 26.671551 - 32 1 0 35.880651 42.788257 25.287552 - 33 1 0 35.937957 41.606493 26.622160 - 34 8 0 37.140108 40.784224 22.393252 - 35 8 0 39.203508 42.164500 21.533808 - 36 6 0 37.740631 40.336328 21.166669 - 37 6 0 38.440968 41.518126 20.523968 - 38 6 0 36.187088 39.862101 22.929958 - 39 6 0 40.040934 43.188852 21.021093 - 40 1 0 38.437047 39.523237 21.392992 - 41 1 0 36.969655 39.960591 20.491548 - 42 1 0 39.088533 41.175380 19.714483 - 43 1 0 37.731096 42.252540 20.112091 - 44 1 0 35.354615 39.755555 22.234311 - 45 1 0 36.654456 38.890613 23.100849 - 46 1 0 35.835884 40.272986 23.872154 - 47 1 0 40.768460 42.757120 20.332559 - 48 1 0 39.422256 43.919745 20.508163 - 49 1 0 40.553564 43.642044 21.866576 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.090754 0.000000 - 3 O 2.082054 2.640703 0.000000 - 4 C 2.955984 1.429854 2.366103 0.000000 - 5 C 2.946057 2.388430 1.426741 1.506811 0.000000 - 6 C 3.163180 1.431703 4.028640 2.382402 3.689872 - 7 C 3.169115 4.057398 1.429781 3.662066 2.385300 - 8 H 3.353511 2.073197 2.726649 1.115982 2.168564 - 9 H 3.894046 2.069367 3.311094 1.092210 2.140383 - 10 H 3.898483 3.324297 2.069027 2.135766 1.092047 - 11 H 3.308529 2.767603 2.066345 2.168304 1.094665 - 12 H 3.575844 2.048488 4.301005 2.623312 4.029833 - 13 H 3.182432 2.049135 4.539250 3.305012 4.434253 - 14 H 4.032052 2.071035 4.625739 2.630660 3.971200 - 15 H 3.153082 4.527185 2.034727 4.389457 3.296681 - 16 H 4.004933 4.605839 2.067637 3.911971 2.660016 - 17 H 3.662955 4.455457 2.080609 4.078575 2.648106 - 18 O 2.103302 4.167095 3.046099 4.842036 4.320593 - 19 O 2.098345 3.047832 3.126141 3.926180 3.602874 - 20 C 2.985783 4.852288 3.944120 5.625908 5.021800 - 21 C 2.967229 4.329059 3.609823 5.012128 4.329870 - 22 C 3.189203 5.256575 4.013441 5.879471 5.398471 - 23 C 3.175670 3.230441 3.830206 3.986431 3.776943 - 24 H 3.377416 5.189022 4.754147 6.169324 5.782698 - 25 H 3.923524 5.813662 4.531734 6.451183 5.664758 - 26 H 3.923224 5.107614 4.644947 5.856802 5.223512 - 27 H 3.311568 4.526907 3.269442 4.900459 3.927170 - 28 H 4.013800 6.058210 4.429513 6.532302 5.832755 - 29 H 3.704823 5.752184 4.908688 6.565296 6.239575 - 30 H 3.162874 5.075246 3.834160 5.584218 5.221775 - 31 H 3.643426 3.559435 3.679906 3.927214 3.415430 - 32 H 3.168469 2.605516 3.951767 3.480759 3.679513 - 33 H 4.026513 4.205394 4.855639 5.047963 4.858505 - 34 O 2.080934 3.046103 4.137093 4.347596 4.828469 - 35 O 2.089794 3.102918 3.011382 3.650019 3.950850 - 36 C 2.946929 3.996084 4.806558 5.129751 5.653622 - 37 C 2.980274 3.708835 4.334129 4.517452 5.126561 - 38 C 3.162215 3.975911 5.217866 5.370277 5.818693 - 39 C 3.144418 3.697571 3.172970 3.720985 3.968325 - 40 H 3.292675 4.762684 5.085384 5.837729 6.128195 - 41 H 3.903734 4.627319 5.794622 5.825709 6.523172 - 42 H 3.911600 4.744718 5.082640 5.424685 5.964538 - 43 H 3.397908 3.461811 4.623484 4.226191 5.129519 - 44 H 4.001084 4.433828 6.040012 5.855173 6.520081 - 45 H 3.649532 4.856470 5.680047 6.195710 6.464359 - 46 H 3.146383 3.738629 5.039845 5.112760 5.476713 - 47 H 3.989045 4.753494 4.080484 4.807455 4.983600 - 48 H 3.616551 3.552369 3.621952 3.455148 4.054648 - 49 H 3.110916 3.708368 2.465495 3.440559 3.313035 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456447 0.000000 - 8 H 2.681863 3.943953 0.000000 - 9 H 2.586646 4.500902 1.803597 0.000000 - 10 H 4.501933 2.544466 2.419094 2.552246 0.000000 - 11 H 4.046376 2.748182 3.088341 2.433105 1.777726 - 12 H 1.079509 5.711351 2.449627 2.915800 4.673537 - 13 H 1.086988 5.932889 3.648123 3.579270 5.350568 - 14 H 1.090517 6.023056 3.071125 2.358325 4.703090 - 15 H 5.875757 1.086859 4.579654 5.328433 3.557702 - 16 H 5.943601 1.090829 3.978444 4.687632 2.355617 - 17 H 5.886702 1.092463 4.586507 4.748028 2.835879 - 18 O 5.239359 3.236855 5.190603 5.798249 5.102675 - 19 O 4.056259 3.841638 4.754437 4.507112 4.641277 - 20 C 5.892071 4.019991 6.183227 6.444304 5.872573 - 21 C 5.437861 3.798873 5.789587 5.648222 5.229617 - 22 C 6.218109 3.987036 6.012314 6.907977 6.043808 - 23 C 4.060654 4.607850 5.001885 4.220760 4.791136 - 24 H 6.017644 5.012659 6.713044 6.961217 6.706368 - 25 H 6.922744 4.264593 6.981788 7.280495 6.401065 - 26 H 6.094170 4.810038 6.710008 6.375654 6.130390 - 27 H 5.792361 3.141685 5.684592 5.511894 4.680086 - 28 H 7.130114 4.038708 6.686600 7.550159 6.367357 - 29 H 6.541586 5.020983 6.711703 7.568088 6.967205 - 30 H 5.975783 3.901127 5.520638 6.658975 5.767800 - 31 H 4.558223 4.261919 4.997376 4.059141 4.298120 - 32 H 3.167500 4.988483 4.486868 3.578343 4.711525 - 33 H 4.858536 5.531954 6.059013 5.222825 5.857244 - 34 O 3.238799 5.212537 4.607289 5.114338 5.803836 - 35 O 3.705150 3.935156 3.358920 4.687817 4.563146 - 36 C 4.050756 5.778038 5.093231 5.986455 6.501642 - 37 C 3.800901 5.333340 4.179391 5.433504 5.794864 - 38 C 3.996873 6.222353 5.797771 5.983408 6.863802 - 39 C 4.311012 3.913217 3.074639 4.738625 4.248692 - 40 H 5.020409 5.829420 5.827275 6.761784 6.955128 - 41 H 4.356612 6.832271 5.759753 6.580713 7.382366 - 42 H 4.823314 5.917565 4.949680 6.362156 6.525720 - 43 H 3.200862 5.786875 3.789970 5.006502 5.765972 - 44 H 4.091484 7.142373 6.207459 6.371853 7.550926 - 45 H 5.024503 6.497216 6.603467 6.885336 7.491904 - 46 H 3.869561 6.037823 5.731323 5.605124 6.560159 - 47 H 5.289269 4.586456 4.116206 5.816886 5.187074 - 48 H 3.889357 4.553728 2.590208 4.339629 4.273334 - 49 H 4.609760 2.984314 2.892154 4.473256 3.442752 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.615357 0.000000 - 13 H 4.686416 1.782356 0.000000 - 14 H 4.155119 1.772835 1.786513 0.000000 - 15 H 3.678050 6.090762 6.204592 6.578880 0.000000 - 16 H 3.195759 6.053577 6.553774 6.461537 1.784293 - 17 H 2.562464 6.301230 6.330865 6.327645 1.784123 - 18 O 4.519524 5.621113 5.094491 6.099993 2.596715 - 19 O 3.273376 4.873220 3.877982 4.564644 3.937827 - 20 C 4.912904 6.471106 5.615051 6.628725 3.490189 - 21 C 3.932130 6.189509 5.264484 5.968963 3.671210 - 22 C 5.753569 6.415461 6.039560 7.173837 3.071517 - 23 C 3.130232 5.044576 3.953589 4.223244 4.966449 - 24 H 5.683729 6.611069 5.547839 6.779591 4.474603 - 25 H 5.527447 7.472296 6.691119 7.649934 3.599780 - 26 H 4.677148 6.935969 5.814358 6.526919 4.702413 - 27 H 3.449003 6.503206 5.812388 6.257353 3.147761 - 28 H 6.124832 7.347962 7.014663 8.043098 3.005731 - 29 H 6.552880 6.754080 6.187551 7.523428 4.144805 - 30 H 5.771908 5.995492 5.899071 6.978771 3.020598 - 31 H 2.535143 5.496161 4.678427 4.603162 4.789428 - 32 H 3.171543 4.209115 3.076410 3.211440 5.425087 - 33 H 4.160567 5.880170 4.571862 4.968094 5.795888 - 34 O 5.136716 3.592640 2.607509 4.204501 5.019354 - 35 O 4.737834 3.486709 3.813175 4.746423 3.699559 - 36 C 6.159408 4.036955 3.499598 5.102603 5.416296 - 37 C 5.861412 3.443233 3.630805 4.883541 5.060396 - 38 C 5.904432 4.547844 3.107775 4.767282 6.016561 - 39 C 4.951729 3.845510 4.703433 5.242900 3.790949 - 40 H 6.599513 5.054288 4.482861 6.070232 5.278827 - 41 H 7.009491 4.282082 3.647555 5.343408 6.503063 - 42 H 6.766049 4.342354 4.671690 5.891285 5.521417 - 43 H 5.891356 2.626711 3.121057 4.226948 5.699329 - 44 H 6.644936 4.555440 3.063078 4.792873 6.979084 - 45 H 6.534474 5.528055 4.177981 5.827092 6.125163 - 46 H 5.373796 4.637291 3.041403 4.462361 5.962409 - 47 H 5.962488 4.753516 5.590027 6.250906 4.268623 - 48 H 5.080876 3.211959 4.414642 4.739440 4.634468 - 49 H 4.311291 4.295434 5.122299 5.440218 2.964298 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786360 0.000000 - 18 O 4.200472 3.590032 0.000000 - 19 O 4.869595 3.720589 2.625554 0.000000 - 20 C 5.076126 3.993825 1.430829 2.366746 0.000000 - 21 C 4.884765 3.471971 2.372050 1.428513 1.505373 - 22 C 4.761046 4.505955 1.429482 4.030465 2.379600 - 23 C 5.541352 4.285103 4.041979 1.431300 3.664229 - 24 H 6.062016 5.042061 2.064834 2.723652 1.094057 - 25 H 5.263918 4.134792 2.074401 3.312204 1.092215 - 26 H 5.883205 4.349244 3.314997 2.071902 2.136392 - 27 H 4.183882 2.584481 2.735227 2.064325 2.162818 - 28 H 4.750102 4.443115 2.068905 4.606133 2.666412 - 29 H 5.828321 5.490042 2.075221 4.384263 2.616112 - 30 H 4.493406 4.646673 2.038949 4.513306 3.296654 - 31 H 5.115558 3.744987 4.429650 2.079488 4.086927 - 32 H 5.826916 4.830325 4.521972 2.040084 4.392817 - 33 H 6.506542 5.124734 4.592391 2.068761 3.906404 - 34 O 6.027123 5.694335 3.106030 3.052161 3.682480 - 35 O 4.382011 4.825514 3.082822 4.165582 4.393260 - 36 C 6.466983 6.444292 3.584213 4.334176 4.419555 - 37 C 5.800121 6.178046 3.947274 4.870078 5.106163 - 38 C 7.137311 6.520100 3.789980 3.238129 3.852082 - 39 C 3.994075 4.947116 4.068058 5.214686 5.455495 - 40 H 6.558656 6.476296 3.232044 4.521205 4.016791 - 41 H 7.506375 7.483884 4.615562 5.118656 5.318262 - 42 H 6.284661 6.836944 4.520317 5.820770 5.738335 - 43 H 6.174950 6.617638 4.782464 5.241426 5.887779 - 44 H 8.005213 7.483284 4.822709 4.195101 4.939001 - 45 H 7.453951 6.772540 3.653206 3.601721 3.537016 - 46 H 6.998493 6.169943 3.880219 2.589507 3.687756 - 47 H 4.590529 5.654480 4.512404 6.046188 5.937264 - 48 H 4.544505 5.543494 4.925533 5.656863 6.252301 - 49 H 2.934999 4.051431 3.886648 5.013721 5.243492 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667211 0.000000 - 23 C 2.388724 5.456675 0.000000 - 24 H 2.159039 2.716752 3.947768 0.000000 - 25 H 2.138590 2.555039 4.502700 1.780390 0.000000 - 26 H 1.092094 4.495806 2.548456 2.422761 2.548342 - 27 H 1.093737 3.977528 2.751106 3.071278 2.430700 - 28 H 3.940588 1.091386 5.992419 3.177176 2.377737 - 29 H 4.045836 1.092984 5.803256 2.497270 2.825207 - 30 H 4.406120 1.086441 5.904403 3.646393 3.572756 - 31 H 2.662671 5.855667 1.092879 4.594275 4.760356 - 32 H 3.302541 5.894943 1.086270 4.577931 5.332979 - 33 H 2.646901 5.956611 1.090313 3.988230 4.674142 - 34 O 3.992768 3.770198 3.984582 3.411035 4.716313 - 35 O 4.856722 3.301943 5.231938 4.662052 5.155983 - 36 C 5.078772 3.709969 5.381044 4.103214 5.313193 - 37 C 5.672663 3.997105 5.877885 5.080185 5.938498 - 38 C 4.081726 4.491400 3.956486 3.243386 4.876582 - 39 C 5.847333 4.137444 6.179995 5.884469 6.085747 - 40 H 4.966791 3.022211 5.732422 3.623526 4.769469 - 41 H 5.937353 4.705080 6.025117 4.852156 6.224464 - 42 H 6.486245 4.226799 6.904571 5.691936 6.455171 - 43 H 6.240856 5.012953 6.033664 5.868736 6.790621 - 44 H 5.131830 5.429338 4.713760 4.287625 5.953320 - 45 H 4.081714 4.128580 4.497576 2.700459 4.437398 - 46 H 3.532453 4.853561 3.038111 3.181762 4.732741 - 47 H 6.542756 4.226020 7.115617 6.315329 6.459847 - 48 H 6.481835 5.134332 6.436993 6.636380 6.969686 - 49 H 5.511839 4.077370 5.943677 5.857645 5.771565 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779610 0.000000 - 28 H 4.706491 4.045872 0.000000 - 29 H 4.699141 4.580811 1.785430 0.000000 - 30 H 5.333882 4.630850 1.784147 1.786192 0.000000 - 31 H 2.860425 2.576520 6.250437 6.356777 6.278369 - 32 H 3.556142 3.690521 6.563175 6.213538 6.189522 - 33 H 2.339131 3.176593 6.456719 6.155472 6.537260 - 34 O 4.626133 4.758261 4.816538 3.685787 3.785630 - 35 O 5.842684 5.133446 4.209033 3.766005 2.616524 - 36 C 5.773566 5.788780 4.799862 3.473240 3.452961 - 37 C 6.538890 6.152838 5.017390 4.095497 3.357783 - 38 C 4.387032 5.045495 5.467858 4.155811 4.774172 - 39 C 6.896306 5.902603 4.837406 4.773255 3.246832 - 40 H 5.634991 5.694200 4.078154 2.566940 2.876669 - 41 H 6.525644 6.721753 5.786975 4.320173 4.464770 - 42 H 7.365414 6.939384 5.176175 4.251765 3.434731 - 43 H 7.083103 6.700471 6.027446 5.147664 4.383515 - 44 H 5.382021 6.087392 6.442063 5.025649 5.605281 - 45 H 4.295690 5.107191 5.041511 3.573096 4.566219 - 46 H 3.695717 4.499976 5.734524 4.658346 5.248524 - 47 H 7.588187 6.615910 4.853035 4.786151 3.192479 - 48 H 7.501957 6.550810 5.882767 5.710595 4.283830 - 49 H 6.594750 5.374520 4.594142 4.908521 3.279504 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783153 0.000000 - 33 H 1.785463 1.783544 0.000000 - 34 O 4.849688 3.738898 4.472690 0.000000 - 35 O 5.673137 5.051836 6.071781 2.627056 0.000000 - 36 C 6.190606 5.143264 5.884330 1.437270 2.370024 - 37 C 6.506586 5.555196 6.592482 2.392713 1.420930 - 38 C 4.985193 3.770218 4.091127 1.430598 4.043398 - 39 C 6.431707 5.972529 7.121111 4.009968 1.418963 - 40 H 6.521720 5.688859 6.158701 2.067041 2.753827 - 41 H 6.914449 5.673031 6.431002 2.079400 3.306602 - 42 H 7.512797 6.629554 7.604471 3.335441 2.074011 - 43 H 6.652723 5.522367 6.783342 2.776494 2.048665 - 44 H 5.764849 4.335467 4.797861 2.066739 4.594312 - 45 H 5.499875 4.535645 4.504331 2.079018 4.435270 - 46 H 4.111307 2.886511 3.057971 2.037036 4.515150 - 47 H 7.395573 6.960144 8.013537 4.615594 2.059920 - 48 H 6.688124 6.055228 7.407593 4.311989 2.044672 - 49 H 6.021426 5.853899 6.932739 4.482878 2.028921 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516636 0.000000 - 38 C 2.397411 3.689334 0.000000 - 39 C 3.667353 2.366083 5.437202 0.000000 - 40 H 1.094227 2.175959 2.745799 4.018395 0.000000 - 41 H 1.091499 2.142832 2.562802 4.487187 1.776828 - 42 H 2.151671 1.091824 4.525745 2.582319 2.443645 - 43 H 2.187257 1.101329 4.004814 2.652983 3.096477 - 44 H 2.677729 3.944301 1.090086 5.934730 3.203619 - 45 H 2.647815 4.090938 1.091525 5.853929 2.548455 - 46 H 3.309340 4.421221 1.086234 5.857753 3.670752 - 47 H 3.965314 2.643664 6.009708 1.090764 4.125288 - 48 H 4.012776 2.594407 5.726769 1.086308 4.591605 - 49 H 4.396614 3.282786 5.872381 1.087664 4.654943 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563042 0.000000 - 43 H 2.444752 1.777920 0.000000 - 44 H 2.384873 4.723090 4.048014 0.000000 - 45 H 2.837720 4.755246 4.625407 1.785665 0.000000 - 46 H 3.579319 5.355396 4.652799 1.783784 1.782114 - 47 H 4.719827 2.388739 3.086873 6.475784 6.287952 - 48 H 4.657298 2.876254 2.407585 6.071719 6.298802 - 49 H 5.318665 3.586398 3.602119 6.501468 6.269176 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559723 0.000000 - 48 H 6.121875 1.787400 0.000000 - 49 H 6.134280 1.783950 1.789487 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3671100 0.3645768 0.3196963 - Leave Link 202 at Thu May 19 00:35:22 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.6659603913 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2877 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.73D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 193 - GePol: Fraction of low-weight points (<1% of avg) = 6.71% - GePol: Cavity surface area = 367.289 Ang**2 - GePol: Cavity volume = 455.233 Ang**3 - Leave Link 301 at Thu May 19 00:35:22 2022, MaxMem= 6039797760 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108416. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 00:35:24 2022, MaxMem= 6039797760 cpu: 37.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 00:35:24 2022, MaxMem= 6039797760 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.001104 0.000423 0.001051 - Rot= 1.000000 0.000002 -0.000005 0.000004 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000955 -0.000957 0.000105 - Rot= 1.000000 -0.000001 -0.000001 -0.000007 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 7.49D-02 - Max alpha theta= 0.035 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 00:35:25 2022, MaxMem= 6039797760 cpu: 36.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24831387. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.51D-14 for 451. - Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-14 for 618 451. - Iteration 1 A^-1*A deviation from unit magnitude is 2.09D-14 for 691. - Iteration 1 A^-1*A deviation from orthogonality is 4.47D-10 for 2553 2174. - Iteration 2 A*A^-1 deviation from unit magnitude is 1.23D-12 for 691. - Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-12 for 691 451. - Iteration 2 A^-1*A deviation from unit magnitude is 1.42D-14 for 451. - Iteration 2 A^-1*A deviation from orthogonality is 1.89D-14 for 691 451. - E= -1126.64650082558 - DIIS: error= 3.81D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64650082558 IErMin= 1 ErrMin= 3.81D-06 - ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 36.294 Goal= None Shift= 0.000 - RMSDP=8.45D-07 MaxDP=4.32D-05 OVMax= 3.42D-05 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.45D-07 CP: 1.00D+00 - E= -1126.64650085475 Delta-E= -0.000000029169 Rises=F Damp=F - DIIS: error= 1.88D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64650085475 IErMin= 2 ErrMin= 1.88D-06 - ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 1.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D+00 0.796D+00 - Coeff: 0.204D+00 0.796D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.34D-07 MaxDP=5.87D-06 DE=-2.92D-08 OVMax= 9.63D-06 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.13D-07 CP: 1.00D+00 1.08D+00 - E= -1126.64650085733 Delta-E= -0.000000002577 Rises=F Damp=F - DIIS: error= 5.97D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64650085733 IErMin= 3 ErrMin= 5.97D-07 - ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 2.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.632D-02 0.232D+00 0.775D+00 - Coeff: -0.632D-02 0.232D+00 0.775D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=6.65D-08 MaxDP=2.99D-06 DE=-2.58D-09 OVMax= 4.57D-06 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.71D-08 CP: 1.00D+00 1.14D+00 1.19D+00 - E= -1126.64650085782 Delta-E= -0.000000000491 Rises=F Damp=F - DIIS: error= 3.41D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64650085782 IErMin= 4 ErrMin= 3.41D-07 - ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 4.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.318D-01-0.137D-01 0.336D+00 0.710D+00 - Coeff: -0.318D-01-0.137D-01 0.336D+00 0.710D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=2.84D-08 MaxDP=1.71D-06 DE=-4.91D-10 OVMax= 2.50D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.28D-08 CP: 1.00D+00 1.17D+00 1.34D+00 1.22D+00 - E= -1126.64650085792 Delta-E= -0.000000000102 Rises=F Damp=F - DIIS: error= 6.04D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64650085792 IErMin= 5 ErrMin= 6.04D-08 - ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 1.29D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-02-0.207D-01-0.391D-01 0.992D-01 0.964D+00 - Coeff: -0.346D-02-0.207D-01-0.391D-01 0.992D-01 0.964D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.28D-08 MaxDP=8.96D-07 DE=-1.02D-10 OVMax= 1.19D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.10D-09 CP: 1.00D+00 1.17D+00 1.40D+00 1.42D+00 1.39D+00 - E= -1126.64650085794 Delta-E= -0.000000000022 Rises=F Damp=F - DIIS: error= 1.59D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64650085794 IErMin= 6 ErrMin= 1.59D-08 - ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-13 BMatP= 5.46D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D-02-0.434D-02-0.370D-01-0.292D-01 0.264D+00 0.805D+00 - Coeff: 0.137D-02-0.434D-02-0.370D-01-0.292D-01 0.264D+00 0.805D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.61D-09 MaxDP=2.98D-07 DE=-2.18D-11 OVMax= 3.06D-07 - - Error on total polarization charges = 0.07075 - SCF Done: E(RwB97X) = -1126.64650086 A.U. after 6 cycles - NFock= 6 Conv=0.36D-08 -V/T= 2.0042 - KE= 1.121911929178D+03 PE=-6.688781192312D+03 EE= 2.396556801885D+03 - Leave Link 502 at Thu May 19 00:39:32 2022, MaxMem= 6039797760 cpu: 6854.4 elap: 246.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108416. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 00:39:37 2022, MaxMem= 6039797760 cpu: 134.8 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 00:39:37 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 00:42:53 2022, MaxMem= 6039797760 cpu: 5489.7 elap: 196.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45034902D+02 1.59163287D+02 8.85572624D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000840288 -0.000639568 -0.000943036 - 2 8 0.001592501 -0.000535596 0.005706699 - 3 8 0.000137074 -0.001101703 0.002021757 - 4 6 0.003951004 0.003203375 -0.012996647 - 5 6 -0.001561927 0.000617135 -0.000492592 - 6 6 -0.001476367 0.001093280 0.004993931 - 7 6 0.000599602 -0.000934818 0.000205089 - 8 1 -0.012053783 -0.001034319 0.010322755 - 9 1 0.000468705 0.000736364 -0.000846931 - 10 1 -0.000490067 0.000500473 -0.000042144 - 11 1 -0.000025223 -0.000363304 0.000079365 - 12 1 -0.066437041 0.797311674 0.902276903 - 13 1 0.000796130 0.000024295 0.000474938 - 14 1 -0.000539515 -0.000229180 0.001081634 - 15 1 0.000688735 -0.000223014 0.000188623 - 16 1 0.000019671 0.000171652 -0.000007701 - 17 1 -0.000312411 0.000147765 -0.000019632 - 18 8 -0.000150176 -0.000167787 0.000998731 - 19 8 -0.000834458 0.000275959 -0.000581024 - 20 6 0.000603083 0.000738854 0.000267400 - 21 6 -0.000642238 -0.000848224 0.000012622 - 22 6 0.000151789 -0.000653467 -0.000457563 - 23 6 0.000539472 0.000012526 0.000156917 - 24 1 -0.000184294 -0.000201687 -0.000052905 - 25 1 -0.000061997 -0.000038188 -0.000071202 - 26 1 0.000068653 0.000054026 0.000365342 - 27 1 0.000606860 0.000427163 0.000236283 - 28 1 0.000017305 0.000029968 -0.000218623 - 29 1 0.000377368 0.000084444 -0.000079255 - 30 1 0.000156491 0.000253104 -0.000589870 - 31 1 -0.000104504 -0.000171206 0.000029879 - 32 1 -0.000199689 0.000206458 -0.000415195 - 33 1 0.000044195 -0.000192411 0.000148599 - 34 8 0.002721403 -0.000207986 -0.003933502 - 35 8 0.003042803 -0.008083033 0.006139005 - 36 6 -0.001532532 0.003685847 -0.001313892 - 37 6 -0.008727668 0.000495037 -0.000779268 - 38 6 0.000583301 0.000306969 -0.000685412 - 39 6 0.003064171 0.001578832 -0.000320417 - 40 1 0.000355757 0.000642229 -0.000269680 - 41 1 -0.000569384 -0.000187149 0.000348164 - 42 1 0.000803890 -0.000944240 0.000659035 - 43 1 0.616684793 -0.087034989 -0.967674785 - 44 1 -0.000591301 -0.000254685 -0.000163848 - 45 1 0.000204537 -0.000605463 -0.000011134 - 46 1 -0.000316161 0.000358903 0.000644653 - 47 1 0.000384401 0.000404546 -0.000740652 - 48 1 -0.541345553 -0.709252708 0.058038138 - 49 1 0.000332884 0.000543846 -0.001689554 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.967674785 RMS 0.156029448 - Leave Link 716 at Thu May 19 00:42:53 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 1.403997980 RMS 0.271436207 - Search for a local minimum. - Step number 37 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .27144D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 37 - ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 -1 - ITU= -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -159.49866 -0.04432 -0.00164 -0.00000 0.00000 - Eigenvalues --- 0.00000 0.00002 0.00033 0.00052 0.00122 - Eigenvalues --- 0.00194 0.00308 0.00342 0.00383 0.00443 - Eigenvalues --- 0.00506 0.00574 0.00682 0.00734 0.00870 - Eigenvalues --- 0.01055 0.01534 0.01747 0.01931 0.02239 - Eigenvalues --- 0.02551 0.02893 0.03148 0.03329 0.03537 - Eigenvalues --- 0.03849 0.04079 0.04286 0.04325 0.04534 - Eigenvalues --- 0.04692 0.04805 0.04951 0.05144 0.05352 - Eigenvalues --- 0.05476 0.05686 0.05772 0.06025 0.06151 - Eigenvalues --- 0.06215 0.06248 0.06282 0.06333 0.06345 - Eigenvalues --- 0.06384 0.06456 0.06564 0.06674 0.06904 - Eigenvalues --- 0.07105 0.07461 0.07758 0.08038 0.08155 - Eigenvalues --- 0.08314 0.08490 0.08666 0.08948 0.09246 - Eigenvalues --- 0.09558 0.10094 0.10892 0.11593 0.11786 - Eigenvalues --- 0.12176 0.12405 0.12857 0.13412 0.13477 - Eigenvalues --- 0.13522 0.13579 0.14348 0.15158 0.16173 - Eigenvalues --- 0.17399 0.17840 0.18225 0.18380 0.18668 - Eigenvalues --- 0.18866 0.18959 0.19231 0.19384 0.19480 - Eigenvalues --- 0.19895 0.20148 0.21133 0.22308 0.23160 - Eigenvalues --- 0.24958 0.26266 0.27240 0.27867 0.28150 - Eigenvalues --- 0.29329 0.30319 0.30832 0.31311 0.32041 - Eigenvalues --- 0.32587 0.33882 0.33906 0.34026 0.34043 - Eigenvalues --- 0.34123 0.34224 0.34263 0.34348 0.34380 - Eigenvalues --- 0.34432 0.34502 0.34536 0.34593 0.34655 - Eigenvalues --- 0.34672 0.34922 0.35023 0.35086 0.35419 - Eigenvalues --- 0.35517 0.35681 0.35690 0.35755 0.35909 - Eigenvalues --- 0.36000 0.36134 0.36736 0.37462 0.37697 - Eigenvalues --- 0.38017 0.39667 0.42453 1.85233 6.22469 - Eigenvalues --- 117.50542 - Eigenvalue 1 is -1.59D+02 should be greater than 0.000000 Eigenvector: - A14 A15 A98 A4 R1 - 1 0.32400 -0.28726 -0.21593 0.21184 0.20800 - A78 D55 D33 A3 D15 - 1 -0.17618 -0.16912 0.15508 0.14860 0.14650 - Eigenvalue 2 is -4.43D-02 should be greater than 0.000000 Eigenvector: - R12 A31 R40 A35 D55 - 1 -0.30077 -0.25345 0.23298 0.20826 0.18496 - A78 A77 R16 D58 D2 - 1 -0.17508 0.17081 0.16953 0.16937 -0.16517 - Eigenvalue 3 is -1.64D-03 should be greater than 0.000000 Eigenvector: - R40 D55 A14 R16 A15 - 1 0.34642 -0.21165 -0.20933 0.18231 0.17719 - D5 D7 D41 R50 A107 - 1 -0.17655 -0.16176 -0.14707 0.13215 0.12738 - Eigenvalue 4 is -8.38D-07 should be greater than 0.000000 Eigenvector: - D60 D134 D135 R12 D45 - 1 0.20083 0.19231 0.19154 -0.18818 0.16820 - D59 D58 D48 D133 D43 - 1 0.16727 0.16682 -0.16231 0.16190 0.15680 - RFO step: Lambda=-1.59637054D+02 EMin=-1.59498658D+02 - Quartic linear search produced a step of -0.00505. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.205 - Iteration 1 RMS(Cart)= 0.01127219 RMS(Int)= 0.00003797 - Iteration 2 RMS(Cart)= 0.00007198 RMS(Int)= 0.00000863 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000863 - ITry= 1 IFail=0 DXMaxC= 5.09D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95095 0.86289 -0.00000 0.00622 0.00621 3.95717 - R2 3.93451 0.14284 -0.00000 -0.00083 -0.00083 3.93368 - R3 3.97467 0.03408 -0.00000 0.00213 0.00213 3.97680 - R4 3.96530 -0.02498 -0.00000 0.00350 0.00350 3.96880 - R5 3.93240 0.31386 -0.00000 -0.00017 -0.00017 3.93223 - R6 3.94914 0.51541 -0.00000 -0.00397 -0.00397 3.94517 - R7 2.70203 -0.06608 -0.00000 0.00525 0.00525 2.70728 - R8 2.70553 -0.43527 0.00000 -0.00831 -0.00831 2.69722 - R9 2.69615 -0.18830 -0.00000 -0.00482 -0.00482 2.69133 - R10 2.70190 -0.02906 0.00000 -0.00364 -0.00364 2.69826 - R11 2.84746 -0.39560 0.00000 -0.00008 -0.00007 2.84739 - R12 2.10890 -0.01058 0.00000 0.00305 0.00305 2.11195 - R13 2.06398 0.00239 -0.00000 0.00045 0.00045 2.06443 - R14 2.06367 -0.00389 -0.00000 0.00046 0.00046 2.06413 - R15 2.06862 -0.00142 0.00000 -0.00075 -0.00075 2.06787 - R16 2.03998 -0.59846 0.00000 -0.01670 -0.01670 2.02327 - R17 2.05411 0.01268 0.00000 0.00009 0.00009 2.05420 - R18 2.06078 -0.00921 0.00000 -0.00145 -0.00145 2.05933 - R19 2.05387 -0.01513 0.00000 -0.00096 -0.00096 2.05290 - R20 2.06137 0.00425 0.00000 -0.00054 -0.00054 2.06083 - R21 2.06446 0.00368 0.00000 -0.00040 -0.00040 2.06406 - R22 2.70387 0.04223 0.00000 -0.00170 -0.00170 2.70217 - R23 2.70133 -0.01924 0.00000 -0.00290 -0.00290 2.69843 - R24 2.69950 -0.01574 -0.00000 0.00090 0.00090 2.70040 - R25 2.70476 0.01094 -0.00000 0.00034 0.00034 2.70510 - R26 2.84474 -0.02490 -0.00000 -0.00017 -0.00017 2.84457 - R27 2.06747 -0.01054 -0.00000 -0.00026 -0.00026 2.06721 - R28 2.06399 0.00369 0.00000 0.00013 0.00013 2.06412 - R29 2.06376 0.00005 0.00000 -0.00063 -0.00063 2.06313 - R30 2.06686 0.00619 0.00000 -0.00094 -0.00094 2.06593 - R31 2.06242 0.01227 0.00000 -0.00017 -0.00017 2.06225 - R32 2.06544 -0.01402 0.00000 -0.00033 -0.00033 2.06511 - R33 2.05308 -0.00290 0.00000 -0.00121 -0.00121 2.05187 - R34 2.06524 -0.00594 -0.00000 0.00036 0.00036 2.06560 - R35 2.05275 0.00867 -0.00000 -0.00063 -0.00063 2.05213 - R36 2.06039 0.00079 -0.00000 -0.00013 -0.00013 2.06027 - R37 2.71605 0.37410 0.00000 0.00300 0.00300 2.71905 - R38 2.70344 0.00067 -0.00000 0.00078 0.00078 2.70422 - R39 2.68517 0.02158 -0.00000 -0.00317 -0.00317 2.68200 - R40 2.68145 -0.84638 0.00000 -0.02753 -0.02753 2.65392 - R41 2.86603 0.00480 0.00000 -0.00492 -0.00492 2.86111 - R42 2.06779 0.01489 -0.00000 0.00219 0.00219 2.06997 - R43 2.06263 -0.00752 -0.00000 0.00027 0.00027 2.06291 - R44 2.06325 0.00718 0.00000 -0.00155 -0.00155 2.06170 - R45 2.08121 -0.10598 0.00000 -0.00542 -0.00542 2.07579 - R46 2.05996 -0.00636 -0.00000 -0.00066 -0.00066 2.05930 - R47 2.06268 0.01339 -0.00000 -0.00069 -0.00069 2.06200 - R48 2.05269 -0.00516 0.00000 -0.00133 -0.00133 2.05135 - R49 2.06125 0.00165 0.00000 -0.00204 -0.00204 2.05920 - R50 2.05282 -0.19862 0.00000 -0.00944 -0.00944 2.04339 - R51 2.05539 0.00057 0.00000 -0.00141 -0.00141 2.05398 - A1 1.37042 -0.23339 0.00000 -0.00042 -0.00043 1.36999 - A2 1.62952 -0.52939 -0.00000 -0.00168 -0.00168 1.62784 - A3 1.63718 0.65436 -0.00000 0.00077 0.00079 1.63797 - A4 1.67278 0.94238 -0.00000 0.00687 0.00687 1.67965 - A5 1.63019 -0.18953 -0.00000 0.00156 0.00157 1.63176 - A6 1.68950 -0.13018 0.00000 0.00030 0.00030 1.68980 - A7 1.61289 0.40609 -0.00000 -0.00183 -0.00183 1.61106 - A8 1.34997 0.02468 -0.00000 0.00008 0.00008 1.35005 - A9 1.67302 -0.14079 -0.00000 -0.00085 -0.00086 1.67216 - A10 1.65195 -0.34701 0.00000 -0.00574 -0.00573 1.64622 - A11 1.63753 0.09066 0.00000 0.00478 0.00478 1.64231 - A12 1.36279 -0.36386 0.00000 -0.00243 -0.00243 1.36036 - A13 1.96967 -0.00897 -0.00000 -0.00375 -0.00374 1.96593 - A14 2.21277 1.40400 -0.00000 0.01676 0.01674 2.22951 - A15 1.96741 -1.26092 0.00000 -0.01446 -0.01441 1.95299 - A16 1.96991 0.16882 -0.00000 0.00268 0.00267 1.97258 - A17 2.23371 0.10712 0.00000 0.00043 0.00043 2.23414 - A18 1.97640 -0.31180 0.00000 -0.00224 -0.00224 1.97416 - A19 1.89916 0.00184 0.00000 -0.00134 -0.00136 1.89780 - A20 1.89223 -0.09037 -0.00000 0.00047 0.00047 1.89270 - A21 1.91190 0.06944 -0.00000 0.00202 0.00203 1.91393 - A22 1.93144 0.19082 -0.00000 0.00188 0.00189 1.93333 - A23 1.91730 -0.16470 0.00000 -0.00198 -0.00198 1.91532 - A24 1.91152 -0.00570 0.00000 -0.00099 -0.00099 1.91053 - A25 1.87609 0.24591 -0.00000 0.00071 0.00072 1.87681 - A26 1.91540 0.01296 -0.00000 0.00055 0.00055 1.91596 - A27 1.90883 -0.14105 0.00000 -0.00089 -0.00090 1.90793 - A28 1.91110 0.02405 0.00000 -0.00103 -0.00103 1.91007 - A29 1.95378 -0.17688 -0.00000 0.00071 0.00070 1.95448 - A30 1.89846 0.03741 -0.00000 -0.00003 -0.00003 1.89843 - A31 1.89381 -0.45515 -0.00000 0.00268 0.00268 1.89649 - A32 1.88692 0.23550 0.00000 0.00170 0.00170 1.88863 - A33 1.91380 -0.06297 0.00000 -0.00088 -0.00088 1.91292 - A34 1.93225 0.48376 0.00000 -0.00309 -0.00309 1.92916 - A35 1.91224 -0.21264 0.00000 -0.00118 -0.00118 1.91106 - A36 1.92436 0.00642 0.00000 0.00083 0.00083 1.92519 - A37 1.86949 0.01641 -0.00000 0.00075 0.00075 1.87023 - A38 1.91103 -0.01906 0.00000 -0.00041 -0.00041 1.91062 - A39 1.92761 -0.02011 0.00000 -0.00229 -0.00229 1.92533 - A40 1.92056 0.00969 0.00000 -0.00004 -0.00004 1.92051 - A41 1.91814 0.01014 -0.00000 0.00082 0.00082 1.91896 - A42 1.91653 0.00308 -0.00000 0.00114 0.00114 1.91767 - A43 1.98888 -0.03812 0.00000 0.00008 0.00008 1.98896 - A44 2.23435 0.07607 0.00000 -0.00013 -0.00013 2.23422 - A45 1.96518 -0.02974 -0.00000 0.00056 0.00056 1.96574 - A46 1.97554 -0.00646 0.00000 -0.00163 -0.00163 1.97391 - A47 2.22038 -0.00424 -0.00000 0.00564 0.00564 2.22602 - A48 1.97726 0.00085 0.00000 -0.00344 -0.00344 1.97382 - A49 1.88056 0.01188 -0.00000 0.00050 0.00051 1.88107 - A50 1.90241 -0.00311 -0.00000 0.00023 0.00023 1.90264 - A51 1.91780 0.00272 0.00000 -0.00094 -0.00094 1.91686 - A52 1.94314 -0.00227 0.00000 -0.00109 -0.00109 1.94206 - A53 1.91656 -0.01462 -0.00000 0.00099 0.00099 1.91755 - A54 1.90322 0.00553 0.00000 0.00028 0.00028 1.90349 - A55 1.87657 0.04033 -0.00000 0.00129 0.00129 1.87786 - A56 1.91724 -0.00932 0.00000 -0.00051 -0.00051 1.91673 - A57 1.90484 -0.02573 0.00000 -0.00051 -0.00051 1.90433 - A58 1.91365 0.02428 -0.00000 -0.00042 -0.00042 1.91323 - A59 1.94882 -0.03129 0.00000 -0.00050 -0.00050 1.94832 - A60 1.90255 0.00174 0.00000 0.00063 0.00063 1.90318 - A61 1.91259 -0.02839 0.00000 -0.00051 -0.00051 1.91208 - A62 1.91978 0.01419 -0.00000 -0.00017 -0.00017 1.91961 - A63 1.87607 -0.00046 0.00000 0.00029 0.00029 1.87636 - A64 1.91365 0.00430 -0.00000 -0.00026 -0.00026 1.91339 - A65 1.92014 -0.00048 0.00000 0.00014 0.00014 1.92028 - A66 1.92132 0.01055 -0.00000 0.00051 0.00051 1.92183 - A67 1.92370 0.01870 -0.00000 0.00024 0.00024 1.92393 - A68 1.87565 -0.01158 -0.00000 0.00103 0.00103 1.87667 - A69 1.91131 0.00139 0.00000 -0.00066 -0.00066 1.91065 - A70 1.91682 -0.00311 -0.00000 -0.00026 -0.00026 1.91656 - A71 1.91523 -0.00054 0.00000 -0.00032 -0.00032 1.91491 - A72 1.92081 -0.00499 -0.00000 -0.00001 -0.00001 1.92080 - A73 1.96336 0.00308 -0.00000 0.00108 0.00107 1.96443 - A74 2.22491 0.01008 0.00000 -0.00502 -0.00502 2.21989 - A75 1.97974 -0.09609 0.00000 0.00343 0.00344 1.98318 - A76 2.00450 0.72536 0.00000 0.00336 0.00336 2.00786 - A77 2.20344 0.30410 -0.00000 -0.00016 -0.00016 2.20327 - A78 1.96959 -0.97933 -0.00000 -0.00394 -0.00394 1.96565 - A79 1.88784 0.45149 0.00000 -0.00085 -0.00085 1.88699 - A80 1.89755 -0.37869 -0.00000 -0.00131 -0.00132 1.89623 - A81 1.91772 0.10720 -0.00000 0.00361 0.00361 1.92133 - A82 1.95280 -0.08903 0.00000 -0.00288 -0.00289 1.94991 - A83 1.90953 -0.14853 -0.00000 0.00247 0.00247 1.91200 - A84 1.89831 0.06037 0.00000 -0.00093 -0.00092 1.89738 - A85 1.87665 -0.66808 -0.00000 -0.00186 -0.00185 1.87480 - A86 1.92989 0.24183 0.00000 -0.00126 -0.00126 1.92863 - A87 1.88425 0.21543 -0.00000 0.00540 0.00540 1.88964 - A88 1.92138 0.16693 0.00000 -0.00019 -0.00019 1.92119 - A89 1.96109 0.51458 0.00000 -0.00101 -0.00101 1.96009 - A90 1.89057 -0.45702 -0.00000 -0.00101 -0.00101 1.88957 - A91 1.90957 0.00973 -0.00000 0.00043 0.00043 1.91000 - A92 1.92536 -0.01672 0.00000 -0.00066 -0.00066 1.92470 - A93 1.87233 0.00730 -0.00000 0.00029 0.00029 1.87262 - A94 1.91762 -0.00282 0.00000 0.00076 0.00076 1.91838 - A95 1.92154 0.00579 0.00000 -0.00028 -0.00028 1.92126 - A96 1.91698 -0.00302 -0.00000 -0.00056 -0.00056 1.91642 - A97 1.91345 0.18619 0.00000 -0.00347 -0.00348 1.90997 - A98 1.89675 -1.32098 -0.00000 -0.00246 -0.00247 1.89428 - A99 1.87346 0.25686 0.00000 -0.00486 -0.00486 1.86860 - A100 1.92636 0.32990 0.00000 0.00073 0.00072 1.92707 - A101 1.91904 0.04035 -0.00000 0.00658 0.00658 1.92562 - A102 1.93384 0.48702 0.00000 0.00314 0.00313 1.93697 - A103 3.00061 -0.42292 0.00000 0.00114 0.00114 3.00174 - A104 3.00760 0.42097 0.00000 0.00035 0.00036 3.00796 - A105 3.30230 0.41299 -0.00000 0.00519 0.00519 3.30748 - A106 2.96214 -0.54402 -0.00000 -0.00157 -0.00158 2.96056 - A107 2.96135 -0.05843 -0.00000 -0.00535 -0.00536 2.95599 - A108 3.27330 0.16738 -0.00000 -0.00268 -0.00268 3.27063 - D1 0.18896 0.08693 -0.00000 0.00637 0.00636 0.19532 - D2 2.75427 -0.12201 -0.00000 -0.00211 -0.00214 2.75213 - D3 1.86908 0.05016 -0.00000 0.00699 0.00699 1.87607 - D4 -1.84879 -0.15879 0.00000 -0.00150 -0.00151 -1.85030 - D5 -2.77240 0.14537 -0.00000 0.01173 0.01172 -2.76067 - D6 -0.20708 -0.06358 0.00000 0.00324 0.00322 -0.20386 - D7 -1.40423 -0.11722 0.00000 0.00967 0.00967 -1.39456 - D8 1.16109 -0.32617 0.00000 0.00118 0.00117 1.16226 - D9 0.29677 -0.23259 0.00000 -0.00461 -0.00462 0.29215 - D10 2.92805 -0.40127 0.00000 -0.00316 -0.00316 2.92489 - D11 -2.66537 0.31143 0.00000 -0.00304 -0.00304 -2.66841 - D12 -0.03409 0.14275 0.00000 -0.00158 -0.00158 -0.03567 - D13 -1.31012 0.31110 0.00000 -0.00278 -0.00278 -1.31291 - D14 1.32116 0.14243 0.00000 -0.00133 -0.00132 1.31983 - D15 1.96313 0.64273 0.00000 0.00276 0.00275 1.96588 - D16 -1.68877 0.47405 0.00000 0.00421 0.00421 -1.68456 - D17 1.87783 -0.08304 0.00000 -0.00008 -0.00007 1.87776 - 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D72 1.02577 -0.03821 0.00000 0.00194 0.00194 1.02771 - D73 0.84140 -0.14897 0.00000 0.00334 0.00334 0.84473 - D74 2.92124 0.02296 -0.00000 0.00384 0.00384 2.92508 - D75 -1.25512 -0.02878 -0.00000 0.00356 0.00356 -1.25156 - D76 -1.23599 -0.15369 0.00000 0.00248 0.00247 -1.23351 - D77 0.84385 0.01824 0.00000 0.00298 0.00298 0.84683 - D78 2.95068 -0.03350 0.00000 0.00269 0.00269 2.95337 - D79 2.93436 -0.16201 0.00000 0.00380 0.00379 2.93815 - D80 -1.26898 0.00992 -0.00000 0.00430 0.00429 -1.26469 - D81 0.83784 -0.04182 -0.00000 0.00402 0.00401 0.84186 - D82 -0.62381 0.01698 -0.00000 0.00024 0.00024 -0.62357 - D83 1.48707 0.01949 -0.00000 -0.00064 -0.00064 1.48643 - D84 -2.71147 0.02598 -0.00000 -0.00073 -0.00073 -2.71220 - D85 2.93327 -0.02051 -0.00000 -0.00076 -0.00076 2.93251 - D86 -1.23904 -0.01800 -0.00000 -0.00164 -0.00164 -1.24068 - D87 0.84561 -0.01152 -0.00000 -0.00173 -0.00173 0.84388 - D88 2.51228 -0.00920 0.00000 0.00067 0.00067 2.51296 - D89 -1.66590 -0.01294 0.00000 -0.00008 -0.00008 -1.66599 - D90 0.42594 0.00765 0.00000 0.00062 0.00062 0.42656 - D91 -1.11659 -0.00466 0.00000 0.00195 0.00195 -1.11464 - D92 0.98841 -0.00839 0.00000 0.00119 0.00119 0.98960 - D93 3.08025 0.01220 -0.00000 0.00190 0.00189 3.08215 - D94 -0.71010 0.04217 -0.00000 0.00061 0.00061 -0.70950 - D95 -2.79156 -0.00562 0.00000 0.00063 0.00063 -2.79093 - D96 1.40665 0.01358 0.00000 0.00048 0.00048 1.40712 - D97 2.88071 0.06191 0.00000 -0.00212 -0.00212 2.87859 - D98 0.79925 0.01412 0.00000 -0.00209 -0.00209 0.79716 - D99 -1.28573 0.03333 0.00000 -0.00224 -0.00224 -1.28797 - D100 -1.55773 0.01838 0.00000 -0.00008 -0.00008 -1.55781 - D101 0.53067 0.01833 -0.00000 0.00036 0.00036 0.53103 - D102 2.61685 0.00633 -0.00000 0.00059 0.00059 2.61743 - D103 1.05880 -0.00508 0.00000 0.00030 0.00030 1.05910 - D104 -3.13599 -0.00514 0.00000 0.00075 0.00074 -3.13525 - D105 -1.04981 -0.01713 0.00000 0.00097 0.00097 -1.04884 - D106 0.85244 -0.02085 0.00000 0.00034 0.00034 0.85278 - D107 2.93619 0.00532 -0.00000 0.00026 0.00026 2.93645 - D108 -1.23653 0.00348 0.00000 0.00044 0.00044 -1.23609 - D109 -1.23275 -0.02318 0.00000 0.00038 0.00038 -1.23236 - D110 0.85101 0.00299 -0.00000 0.00030 0.00030 0.85131 - D111 2.96147 0.00115 -0.00000 0.00048 0.00048 2.96196 - D112 2.94088 -0.01885 -0.00000 0.00008 0.00008 2.94096 - D113 -1.25855 0.00732 -0.00000 0.00000 0.00000 -1.25855 - D114 0.85192 0.00548 -0.00000 0.00018 0.00018 0.85210 - D115 -0.70661 -0.05434 -0.00000 0.00225 0.00225 -0.70436 - D116 1.41743 -0.11622 0.00000 -0.00253 -0.00253 1.41489 - D117 -2.79008 -0.20732 0.00000 -0.00233 -0.00233 -2.79241 - D118 2.89246 0.09333 -0.00000 0.00469 0.00469 2.89715 - D119 -1.26669 0.03146 0.00000 -0.00010 -0.00010 -1.26679 - D120 0.80899 -0.05964 -0.00000 0.00011 0.00011 0.80909 - D121 2.57600 0.10487 -0.00000 -0.00039 -0.00039 2.57561 - D122 -1.59569 0.09704 0.00000 0.00041 0.00041 -1.59527 - D123 0.49185 0.08829 0.00000 -0.00047 -0.00046 0.49138 - D124 -1.10570 -0.07886 -0.00000 -0.00078 -0.00079 -1.10649 - D125 1.00580 -0.08668 -0.00000 0.00002 0.00001 1.00582 - D126 3.09334 -0.09543 -0.00000 -0.00086 -0.00086 3.09247 - D127 -0.57678 0.18676 0.00000 -0.00564 -0.00564 -0.58242 - D128 -2.67490 0.25537 0.00000 -0.00353 -0.00354 -2.67844 - D129 1.54293 0.54130 0.00000 -0.00484 -0.00484 1.53809 - D130 3.01068 0.01017 0.00000 -0.00411 -0.00411 3.00657 - D131 0.91256 0.07878 -0.00000 -0.00200 -0.00200 0.91056 - D132 -1.15279 0.36471 0.00000 -0.00331 -0.00331 -1.15610 - D133 2.55792 -0.02182 0.00000 0.00323 0.00323 2.56115 - D134 -1.61844 -0.31935 -0.00000 0.00050 0.00050 -1.61794 - D135 0.47394 -0.32480 0.00000 0.00011 0.00011 0.47405 - D136 -1.09029 0.24589 0.00000 0.00238 0.00238 -1.08791 - D137 1.01653 -0.05164 0.00000 -0.00034 -0.00034 1.01619 - D138 3.10892 -0.05708 0.00000 -0.00073 -0.00073 3.10818 - D139 0.82033 -0.30463 -0.00000 0.00041 0.00040 0.82073 - D140 2.92383 -0.32197 0.00000 -0.00237 -0.00237 2.92146 - D141 -1.25061 -0.44180 0.00000 -0.00445 -0.00446 -1.25506 - D142 -1.26929 -0.07559 -0.00000 0.00433 0.00433 -1.26496 - D143 0.83421 -0.09292 0.00000 0.00156 0.00156 0.83577 - D144 2.94296 -0.21276 0.00000 -0.00053 -0.00053 2.94243 - D145 2.90896 0.00641 -0.00000 0.00570 0.00569 2.91465 - D146 -1.27073 -0.01093 0.00000 0.00292 0.00293 -1.26780 - D147 0.83802 -0.13077 0.00000 0.00084 0.00084 0.83886 - Item Value Threshold Converged? - Maximum Force 1.403998 0.000015 NO - RMS Force 0.271436 0.000010 NO - Maximum Displacement 0.050850 0.000060 NO - RMS Displacement 0.011258 0.000040 NO - Predicted change in Energy=-1.736853D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 00:42:53 2022, MaxMem= 6039797760 cpu: 6.6 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.361941 42.095463 23.445217 - 2 8 0 37.077013 43.727185 23.177906 - 3 8 0 39.546650 43.670850 24.114348 - 4 6 0 37.744891 44.985578 23.328963 - 5 6 0 38.798460 44.849139 24.397489 - 6 6 0 35.955853 43.821617 22.299676 - 7 6 0 40.776672 43.601034 24.836112 - 8 1 0 38.207218 45.260339 22.349277 - 9 1 0 37.022799 45.752490 23.618570 - 10 1 0 39.457052 45.720172 24.371940 - 11 1 0 38.360221 44.768221 25.396899 - 12 1 0 36.301012 44.135641 21.336044 - 13 1 0 35.489921 42.841502 22.237008 - 14 1 0 35.247547 44.552907 22.688362 - 15 1 0 41.251766 42.661162 24.569501 - 16 1 0 41.414933 44.437172 24.548391 - 17 1 0 40.587548 43.631124 25.911446 - 18 8 0 39.688226 40.625606 24.158743 - 19 8 0 37.534827 41.595963 25.309945 - 20 6 0 39.213440 39.925482 25.311610 - 21 6 0 38.450374 40.905189 26.162365 - 22 6 0 40.650007 39.874485 23.417234 - 23 6 0 36.519709 42.301976 26.031201 - 24 1 0 38.574301 39.098656 24.988308 - 25 1 0 40.058474 39.523845 25.875252 - 26 1 0 37.900805 40.367383 26.937402 - 27 1 0 39.116101 41.631594 26.635988 - 28 1 0 41.538734 39.713435 24.029729 - 29 1 0 40.226216 38.910630 23.124636 - 30 1 0 40.906425 40.452936 22.534846 - 31 1 0 36.972365 43.055172 26.681276 - 32 1 0 35.875825 42.784344 25.301819 - 33 1 0 35.943078 41.597248 26.630779 - 34 8 0 37.143369 40.783053 22.385697 - 35 8 0 39.208128 42.158265 21.537735 - 36 6 0 37.748568 40.336361 21.159109 - 37 6 0 38.450470 41.517476 20.523032 - 38 6 0 36.191135 39.860724 22.924545 - 39 6 0 40.042212 43.168831 21.032385 - 40 1 0 38.447636 39.524913 21.388721 - 41 1 0 36.982888 39.957216 20.479649 - 42 1 0 39.102228 41.176331 19.717352 - 43 1 0 37.743438 42.248411 20.107751 - 44 1 0 35.358873 39.751406 22.229624 - 45 1 0 36.660310 38.890977 23.098034 - 46 1 0 35.839515 40.272706 23.865293 - 47 1 0 40.767107 42.731342 20.346425 - 48 1 0 39.428568 43.896288 20.519078 - 49 1 0 40.549746 43.618057 21.882090 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.094042 0.000000 - 3 O 2.081614 2.641819 0.000000 - 4 C 2.957538 1.432632 2.364672 0.000000 - 5 C 2.946202 2.389466 1.424192 1.506775 0.000000 - 6 C 3.175080 1.427307 4.026114 2.369577 3.679272 - 7 C 3.167374 4.056235 1.427856 3.657889 2.379807 - 8 H 3.352830 2.077151 2.726908 1.117598 2.171134 - 9 H 3.898359 2.073400 3.308904 1.092448 2.139095 - 10 H 3.898282 3.326005 2.067390 2.135164 1.092289 - 11 H 3.309486 2.766642 2.063194 2.168463 1.094267 - 12 H 3.585857 2.039968 4.297577 2.603633 4.014819 - 13 H 3.203879 2.046602 4.546347 3.297623 4.432236 - 14 H 4.038726 2.066014 4.614514 2.614249 3.951942 - 15 H 3.152002 4.527859 2.033238 4.386344 3.291739 - 16 H 4.002668 4.604331 2.065460 3.906016 2.653002 - 17 H 3.659763 4.450318 2.077164 4.072402 2.641300 - 18 O 2.104431 4.171363 3.048857 4.845043 4.322837 - 19 O 2.100197 3.049146 3.127625 3.931654 3.607285 - 20 C 2.986183 4.854890 3.946168 5.629573 5.024960 - 21 C 2.967737 4.330909 3.611797 5.017513 4.334823 - 22 C 3.188851 5.259929 4.014443 5.879690 5.397806 - 23 C 3.181789 3.237761 3.835428 4.000609 3.788108 - 24 H 3.377436 5.190636 4.755441 6.172292 5.785099 - 25 H 3.923839 5.816601 4.534358 6.454981 5.668349 - 26 H 3.923552 5.108886 4.646648 5.862838 5.229062 - 27 H 3.311336 4.528544 3.271483 4.905694 3.932476 - 28 H 4.013442 6.061579 4.431331 6.532978 5.832650 - 29 H 3.704248 5.754956 4.909281 6.565342 6.238953 - 30 H 3.162447 5.079235 3.833900 5.583078 5.219153 - 31 H 3.650211 3.568775 3.687156 3.944777 3.430543 - 32 H 3.178412 2.615876 3.958653 3.497284 3.690933 - 33 H 4.030746 4.212453 4.859833 5.062538 4.869865 - 34 O 2.080846 3.049576 4.135621 4.348885 4.829047 - 35 O 2.087693 3.113409 3.006899 3.652842 3.948015 - 36 C 2.949060 4.003026 4.804722 5.130643 5.652835 - 37 C 2.980113 3.717197 4.328531 4.516506 5.121767 - 38 C 3.158727 3.974731 5.214611 5.370460 5.818247 - 39 C 3.130046 3.702354 3.161661 3.721898 3.961601 - 40 H 3.293061 4.768530 5.081896 5.837572 6.125614 - 41 H 3.907491 4.637037 5.794393 5.829551 6.525082 - 42 H 3.910218 4.752240 5.074811 5.421850 5.956968 - 43 H 3.397738 3.472283 4.618195 4.227090 5.126277 - 44 H 3.998836 4.433740 6.037524 5.856465 6.520528 - 45 H 3.644833 4.854783 5.675476 6.194659 6.462195 - 46 H 3.140309 3.733272 5.035103 5.111679 5.475612 - 47 H 3.973874 4.756657 4.070557 4.807379 4.977123 - 48 H 3.597632 3.553558 3.604266 3.452068 4.043147 - 49 H 3.090008 3.708224 2.447849 3.439588 3.302998 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.451832 0.000000 - 8 H 2.672271 3.942047 0.000000 - 9 H 2.570239 4.494745 1.804485 0.000000 - 10 H 4.489676 2.539212 2.421714 2.548372 0.000000 - 11 H 4.033589 2.741540 3.090888 2.433092 1.777580 - 12 H 1.070670 5.706822 2.434175 2.888789 4.657037 - 13 H 1.087035 5.939863 3.639654 3.568232 5.346289 - 14 H 1.089752 6.007505 3.061877 2.335766 4.681546 - 15 H 5.877539 1.086350 4.577597 5.323978 3.552122 - 16 H 5.936092 1.090544 3.975317 4.678191 2.347450 - 17 H 5.876545 1.092253 4.583597 4.739716 2.830587 - 18 O 5.253687 3.239864 5.191176 5.803553 5.104263 - 19 O 4.063055 3.841144 4.758710 4.516596 4.645848 - 20 C 5.904531 4.022372 6.184545 6.451303 5.875437 - 21 C 5.445049 3.799762 5.793626 5.657313 5.234796 - 22 C 6.234089 3.989539 6.009590 6.910001 6.042074 - 23 C 4.068356 4.608419 5.015592 4.240275 4.802624 - 24 H 6.032526 5.014480 6.713090 6.968274 6.708475 - 25 H 6.934486 4.268383 6.983339 7.287246 6.404384 - 26 H 6.101072 4.810669 6.714597 6.386307 6.136437 - 27 H 5.795427 3.142570 5.689442 5.519828 4.686004 - 28 H 7.144144 4.042823 6.685137 7.552013 6.366427 - 29 H 6.560058 5.023151 6.707932 7.570793 6.965432 - 30 H 5.992619 3.901690 5.516456 6.659000 5.763625 - 31 H 4.562801 4.263256 5.015361 4.081450 4.313807 - 32 H 3.177295 4.990207 4.503716 3.599829 4.723235 - 33 H 4.868925 5.531692 6.072547 5.244543 5.869316 - 34 O 3.263506 5.210225 4.602086 5.121506 5.802882 - 35 O 3.731566 3.926984 3.359060 4.692972 4.558712 - 36 C 4.081879 5.774760 5.086494 5.992507 6.498202 - 37 C 3.832577 5.324950 4.171735 5.436538 5.787051 - 38 C 4.016776 6.218614 5.792354 5.990512 6.862529 - 39 C 4.327874 3.898021 3.078281 4.741361 4.243157 - 40 H 5.049801 5.824404 5.820274 6.766469 6.949803 - 41 H 4.393278 6.830006 5.754791 6.590874 7.381266 - 42 H 4.854442 5.906323 4.940363 6.362763 6.514413 - 43 H 3.236506 5.778192 3.783020 5.012359 5.759593 - 44 H 4.114354 7.139045 6.202881 6.380503 7.550547 - 45 H 5.044288 6.492302 6.597146 6.890770 7.488825 - 46 H 3.880652 6.032891 5.725453 5.611512 6.558823 - 47 H 5.305851 4.573154 4.118285 5.818428 5.182096 - 48 H 3.903313 4.532256 2.588814 4.340514 4.262853 - 49 H 4.617323 2.962774 2.898757 4.473312 3.436891 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.596851 0.000000 - 13 H 4.683565 1.773246 0.000000 - 14 H 4.131739 1.764275 1.786442 0.000000 - 15 H 3.672236 6.094202 6.218674 6.570238 0.000000 - 16 H 3.187604 6.046675 6.557013 6.442806 1.783614 - 17 H 2.553181 6.289931 6.333309 6.305042 1.784048 - 18 O 4.523039 5.635707 5.121428 6.107810 2.599398 - 19 O 3.279033 4.874849 3.895632 4.565946 3.936819 - 20 C 4.918066 6.481728 5.641005 6.634967 3.491339 - 21 C 3.939172 6.192653 5.284129 5.969308 3.669940 - 22 C 5.754201 6.434482 6.068163 7.183694 3.074963 - 23 C 3.142003 5.045261 3.968306 4.226068 4.965677 - 24 H 5.688298 6.624054 5.576015 6.790132 4.476122 - 25 H 5.533205 7.482753 6.716796 7.654590 3.601624 - 26 H 4.685252 6.937891 5.833296 6.527843 4.700779 - 27 H 3.456171 6.502644 5.827871 6.251681 3.145067 - 28 H 6.125598 7.365159 7.041788 8.049769 3.010448 - 29 H 6.554119 6.775473 6.218692 7.537425 4.147997 - 30 H 5.770284 6.017414 5.927265 6.989723 3.022473 - 31 H 2.551530 5.494510 4.689863 4.600170 4.788331 - 32 H 3.180728 4.211195 3.089540 3.217562 5.426989 - 33 H 4.173740 5.882667 4.588980 4.976176 5.793354 - 34 O 5.140975 3.612643 2.644469 4.230550 5.017491 - 35 O 4.735393 3.521649 3.844587 4.769114 3.690659 - 36 C 6.162334 4.069552 3.541057 5.135464 5.413674 - 37 C 5.859186 3.483669 3.668189 4.915406 5.052642 - 38 C 5.907706 4.561834 3.138383 4.791944 6.013179 - 39 C 4.943291 3.876017 4.720340 5.258017 3.772524 - 40 H 6.600410 5.086215 4.524095 6.100030 5.274141 - 41 H 7.015851 4.319445 3.692745 5.386112 6.500888 - 42 H 6.760879 4.384573 4.708526 5.923405 5.510770 - 43 H 5.891090 2.674123 3.156553 4.266114 5.690865 - 44 H 6.648921 4.572486 3.092882 4.824650 6.976238 - 45 H 6.535783 5.544385 4.209254 5.849887 6.120537 - 46 H 5.376749 4.640296 3.061412 4.478361 5.957608 - 47 H 5.953927 4.785123 5.606704 6.266443 4.251375 - 48 H 5.069001 3.241346 4.424567 4.755825 4.610371 - 49 H 4.297763 4.314834 5.131357 5.444018 2.937798 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786672 0.000000 - 18 O 4.202544 3.593590 0.000000 - 19 O 4.869051 3.717902 2.627544 0.000000 - 20 C 5.077836 3.997469 1.429929 2.368174 0.000000 - 21 C 4.885532 3.472923 2.371697 1.428991 1.505284 - 22 C 4.762640 4.509693 1.427949 4.031152 2.378021 - 23 C 5.542653 4.281155 4.044233 1.431478 3.663567 - 24 H 6.063206 5.044662 2.064117 2.724059 1.093921 - 25 H 5.267003 4.141373 2.073008 3.313916 1.092286 - 26 H 5.883846 4.350078 3.313986 2.071706 2.135764 - 27 H 4.184968 2.586163 2.734243 2.063998 2.162006 - 28 H 4.753738 4.449034 2.067142 4.605880 2.663677 - 29 H 5.829477 5.493627 2.073633 4.385221 2.615051 - 30 H 4.493004 4.648009 2.037367 4.513907 3.294666 - 31 H 5.118157 3.740844 4.431915 2.079953 4.085751 - 32 H 5.829340 4.825869 4.527822 2.040735 4.394639 - 33 H 6.507127 5.121054 4.591425 2.068397 3.902598 - 34 O 6.022964 5.692520 3.105604 3.060276 3.685320 - 35 O 4.373495 4.816789 3.073959 4.164815 4.384915 - 36 C 6.461124 6.442048 3.583816 4.343008 4.422435 - 37 C 5.789317 6.170058 3.942825 4.874331 5.103631 - 38 C 7.132238 6.516590 3.786546 3.241403 3.851830 - 39 C 3.981878 4.931160 4.045666 5.201770 5.433041 - 40 H 6.551233 6.472653 3.228562 4.527524 4.016960 - 41 H 7.501180 7.483021 4.615337 5.130486 5.322050 - 42 H 6.270616 6.826345 4.513607 5.823223 5.733473 - 43 H 6.163590 6.609367 4.777681 5.247098 5.885325 - 44 H 8.000559 7.479777 4.819650 4.198279 4.938281 - 45 H 7.447835 6.768122 3.647234 3.601982 3.533919 - 46 H 6.992473 6.165187 3.875981 2.590774 3.687244 - 47 H 4.581054 5.640151 4.486856 6.031024 5.910989 - 48 H 4.524773 5.521882 4.900199 5.641822 6.227515 - 49 H 2.920387 4.029554 3.857477 4.992874 5.213677 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.665580 0.000000 - 23 C 2.386563 5.457554 0.000000 - 24 H 2.158085 2.716382 3.945914 0.000000 - 25 H 2.139283 2.552393 4.501688 1.780512 0.000000 - 26 H 1.091762 4.493622 2.543871 2.421205 2.548579 - 27 H 1.093241 3.975006 2.748896 3.069881 2.430925 - 28 H 3.937814 1.091294 5.991414 3.175639 2.373409 - 29 H 4.044710 1.092808 5.804097 2.497488 2.823129 - 30 H 4.404045 1.085801 5.906498 3.645867 3.569389 - 31 H 2.660114 5.856260 1.093068 4.591989 4.758573 - 32 H 3.301524 5.900148 1.085938 4.578685 5.334250 - 33 H 2.642894 5.953986 1.090247 3.982965 4.669722 - 34 O 3.998299 3.766440 3.998222 3.414431 4.718096 - 35 O 4.850937 3.290468 5.238270 4.655039 5.145611 - 36 C 5.084158 3.705510 5.395462 4.108103 5.313930 - 37 C 5.672475 3.989209 5.889245 5.079834 5.933507 - 38 C 4.083937 4.486030 3.964717 3.243354 4.876112 - 39 C 5.828784 4.112132 6.176376 5.862628 6.061316 - 40 H 4.969190 3.014549 5.742962 3.626950 4.766945 - 41 H 5.945202 4.699363 6.044184 4.857749 6.225719 - 42 H 6.483566 4.216581 6.913839 5.690203 6.447081 - 43 H 6.241984 5.003634 6.048772 5.867804 6.785774 - 44 H 5.133716 5.424174 4.722810 4.286654 5.952196 - 45 H 4.080625 4.121511 4.500905 2.698078 4.434070 - 46 H 3.534566 4.847697 3.044956 3.180976 4.732900 - 47 H 6.521291 4.195857 7.109249 6.289028 6.431028 - 48 H 6.461442 5.105499 6.433257 6.612190 6.942884 - 49 H 5.485231 4.047351 5.931980 5.828889 5.740145 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779332 0.000000 - 28 H 4.702843 4.042409 0.000000 - 29 H 4.697537 4.578820 1.785047 0.000000 - 30 H 5.331376 4.627511 1.783633 1.785846 0.000000 - 31 H 2.855138 2.573758 6.248970 6.357237 6.280234 - 32 H 3.552094 3.688932 6.566371 6.218656 6.196655 - 33 H 2.332227 3.173212 6.451788 6.152741 6.536124 - 34 O 4.632981 4.762002 4.813122 3.681839 3.780451 - 35 O 5.837187 5.126210 4.197493 3.755249 2.605109 - 36 C 5.780381 5.791716 4.795190 3.469113 3.446491 - 37 C 6.539801 6.150148 5.008878 4.088675 3.348486 - 38 C 4.391207 5.046406 5.462594 4.150252 4.768284 - 39 C 6.877715 5.883973 4.812837 4.748015 3.221853 - 40 H 5.638852 5.693748 4.070055 2.560096 2.867137 - 41 H 6.535548 6.727158 5.780850 4.313986 4.456873 - 42 H 7.363894 6.933612 5.164612 4.243388 3.422967 - 43 H 7.085702 6.699444 6.017665 5.138732 4.372530 - 44 H 5.385539 6.088342 6.436808 5.019858 5.600057 - 45 H 4.296435 5.104802 5.034233 3.566058 4.559209 - 46 H 3.700775 4.501038 5.728954 4.652630 5.241769 - 47 H 7.566040 6.594988 4.823888 4.754878 3.162235 - 48 H 7.482120 6.530166 5.854377 5.681722 4.254887 - 49 H 6.568101 5.347982 4.564703 4.879392 3.251354 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.782876 0.000000 - 33 H 1.785363 1.783214 0.000000 - 34 O 4.862486 3.757074 4.486015 0.000000 - 35 O 5.679708 5.066018 6.075720 2.621732 0.000000 - 36 C 6.203930 5.163510 5.898203 1.438860 2.364954 - 37 C 6.517152 5.574097 6.602874 2.391111 1.419253 - 38 C 4.992779 3.781323 4.100392 1.431012 4.037843 - 39 C 6.430152 5.977849 7.114407 3.990825 1.404393 - 40 H 6.530720 5.705300 6.168189 2.068330 2.745013 - 41 H 6.932360 5.698383 6.450372 2.083454 3.303916 - 42 H 7.520811 6.646928 7.612678 3.333446 2.071039 - 43 H 6.667582 5.545588 6.798176 2.774239 2.048975 - 44 H 5.773684 4.347912 4.808180 2.067143 4.592215 - 45 H 5.502501 4.542069 4.507617 2.078634 4.427310 - 46 H 4.117672 2.893657 3.068069 2.037079 4.507816 - 47 H 7.391567 6.963000 8.003157 4.591943 2.044029 - 48 H 6.686785 6.060777 7.401831 4.289363 2.026569 - 49 H 6.012211 5.851082 6.917737 4.460299 2.012340 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.514032 0.000000 - 38 C 2.401789 3.690079 0.000000 - 39 C 3.646882 2.349480 5.417992 0.000000 - 40 H 1.095383 2.172494 2.750150 3.993468 0.000000 - 41 H 1.091643 2.142450 2.571711 4.469838 1.777297 - 42 H 2.148630 1.091003 4.526739 2.565723 2.439087 - 43 H 2.182045 1.098462 4.005624 2.643196 3.090991 - 44 H 2.683061 3.948345 1.089737 5.919952 3.209186 - 45 H 2.651955 4.090697 1.091161 5.831311 2.553069 - 46 H 3.312396 4.420096 1.085528 5.837428 3.673540 - 47 H 3.938016 2.621349 5.985538 1.089683 4.092373 - 48 H 3.988123 2.572050 5.705525 1.081313 4.563707 - 49 H 4.374795 3.265952 5.848226 1.086919 4.627754 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.561043 0.000000 - 43 H 2.442606 1.774282 0.000000 - 44 H 2.396287 4.728068 4.052595 0.000000 - 45 H 2.845498 4.755504 4.624643 1.785557 0.000000 - 46 H 3.587397 5.354180 4.652683 1.782746 1.780889 - 47 H 4.694022 2.363390 3.071280 6.455652 6.259835 - 48 H 4.636723 2.854369 2.392561 6.055446 6.274344 - 49 H 5.300102 3.569793 3.591598 6.482046 6.241114 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.535173 0.000000 - 48 H 6.099902 1.782861 0.000000 - 49 H 6.108252 1.786554 1.786689 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3668730 0.3646984 0.3196410 - Leave Link 202 at Thu May 19 00:42:54 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2044.0519626129 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2887 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.15D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 208 - GePol: Fraction of low-weight points (<1% of avg) = 7.20% - GePol: Cavity surface area = 367.179 Ang**2 - GePol: Cavity volume = 452.468 Ang**3 - Leave Link 301 at Thu May 19 00:42:54 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 00:42:55 2022, MaxMem= 6039797760 cpu: 40.4 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 00:42:55 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.029269 -0.020612 -0.014381 - Rot= 1.000000 0.000028 0.000120 -0.000122 Ang= 0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.86771705773 - Leave Link 401 at Thu May 19 00:42:59 2022, MaxMem= 6039797760 cpu: 111.5 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25004307. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1117. - Iteration 1 A*A^-1 deviation from orthogonality is 1.12D-14 for 693 452. - Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 693. - Iteration 1 A^-1*A deviation from orthogonality is 4.63D-13 for 2626 2182. - E= -1126.63834314141 - DIIS: error= 6.21D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63834314141 IErMin= 1 ErrMin= 6.21D-04 - ErrMax= 6.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-04 BMatP= 5.53D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.21D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.701 Goal= None Shift= 0.000 - RMSDP=1.10D-04 MaxDP=5.40D-03 OVMax= 4.08D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.10D-04 CP: 1.00D+00 - E= -1126.63902835599 Delta-E= -0.000685214580 Rises=F Damp=F - DIIS: error= 2.61D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63902835599 IErMin= 2 ErrMin= 2.61D-04 - ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 5.53D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 - Coeff-Com: 0.158D+00 0.842D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.158D+00 0.842D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.62D-05 MaxDP=7.01D-04 DE=-6.85D-04 OVMax= 1.49D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.56D-05 CP: 1.00D+00 1.04D+00 - E= -1126.63909024264 Delta-E= -0.000061886649 Rises=F Damp=F - DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63909024264 IErMin= 3 ErrMin= 1.22D-04 - ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 7.16D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 - Coeff-Com: -0.250D-01 0.311D+00 0.715D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.250D-01 0.310D+00 0.715D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=7.75D-06 MaxDP=4.50D-04 DE=-6.19D-05 OVMax= 5.94D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.49D-06 CP: 1.00D+00 1.09D+00 1.05D+00 - E= -1126.63910652517 Delta-E= -0.000016282532 Rises=F Damp=F - DIIS: error= 4.75D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63910652517 IErMin= 4 ErrMin= 4.75D-05 - ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 2.10D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.277D-01 0.374D-01 0.292D+00 0.698D+00 - Coeff: -0.277D-01 0.374D-01 0.292D+00 0.698D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.78D-06 MaxDP=1.58D-04 DE=-1.63D-05 OVMax= 2.47D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.72D-06 CP: 1.00D+00 1.10D+00 1.15D+00 1.13D+00 - E= -1126.63910890777 Delta-E= -0.000002382599 Rises=F Damp=F - DIIS: error= 9.78D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63910890777 IErMin= 5 ErrMin= 9.78D-06 - ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 2.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.253D-02-0.219D-01-0.232D-01 0.114D+00 0.934D+00 - Coeff: -0.253D-02-0.219D-01-0.232D-01 0.114D+00 0.934D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.40D-06 MaxDP=9.58D-05 DE=-2.38D-06 OVMax= 1.15D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.21D-07 CP: 1.00D+00 1.11D+00 1.19D+00 1.28D+00 1.30D+00 - E= -1126.63910909802 Delta-E= -0.000000190249 Rises=F Damp=F - DIIS: error= 2.56D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63910909802 IErMin= 6 ErrMin= 2.56D-06 - ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.22D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D-02-0.904D-02-0.293D-01-0.238D-01 0.262D+00 0.798D+00 - Coeff: 0.128D-02-0.904D-02-0.293D-01-0.238D-01 0.262D+00 0.798D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.34D-07 MaxDP=3.35D-05 DE=-1.90D-07 OVMax= 2.95D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.63D-07 CP: 1.00D+00 1.11D+00 1.21D+00 1.33D+00 1.43D+00 - CP: 1.23D+00 - E= -1126.63910911649 Delta-E= -0.000000018469 Rises=F Damp=F - DIIS: error= 7.28D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63910911649 IErMin= 7 ErrMin= 7.28D-07 - ErrMax= 7.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.44D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.543D-03-0.969D-03-0.583D-02-0.132D-01-0.266D-02 0.194D+00 - Coeff-Com: 0.828D+00 - Coeff: 0.543D-03-0.969D-03-0.583D-02-0.132D-01-0.266D-02 0.194D+00 - Coeff: 0.828D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.35D-07 MaxDP=1.01D-05 DE=-1.85D-08 OVMax= 1.07D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.96D-08 CP: 1.00D+00 1.11D+00 1.21D+00 1.34D+00 1.47D+00 - CP: 1.36D+00 1.15D+00 - E= -1126.63910911783 Delta-E= -0.000000001337 Rises=F Damp=F - DIIS: error= 3.85D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63910911783 IErMin= 8 ErrMin= 3.85D-07 - ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 1.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.841D-04 0.698D-03 0.112D-02-0.267D-02-0.347D-01-0.179D-01 - Coeff-Com: 0.371D+00 0.682D+00 - Coeff: 0.841D-04 0.698D-03 0.112D-02-0.267D-02-0.347D-01-0.179D-01 - Coeff: 0.371D+00 0.682D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.65D-08 MaxDP=3.43D-06 DE=-1.34D-09 OVMax= 3.96D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.41D-08 CP: 1.00D+00 1.11D+00 1.21D+00 1.34D+00 1.48D+00 - CP: 1.40D+00 1.26D+00 1.01D+00 - E= -1126.63910911810 Delta-E= -0.000000000267 Rises=F Damp=F - DIIS: error= 7.52D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63910911810 IErMin= 9 ErrMin= 7.52D-08 - ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 3.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.302D-04 0.239D-03 0.722D-03 0.619D-03-0.655D-02-0.234D-01 - Coeff-Com: -0.847D-02 0.138D+00 0.899D+00 - Coeff: -0.302D-04 0.239D-03 0.722D-03 0.619D-03-0.655D-02-0.234D-01 - Coeff: -0.847D-02 0.138D+00 0.899D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.57D-08 MaxDP=1.17D-06 DE=-2.67D-10 OVMax= 1.45D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 3.99D-09 CP: 1.00D+00 1.11D+00 1.21D+00 1.34D+00 1.48D+00 - CP: 1.42D+00 1.31D+00 1.11D+00 1.19D+00 - E= -1126.63910911814 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 1.89D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63910911814 IErMin=10 ErrMin= 1.89D-08 - ErrMax= 1.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-13 BMatP= 1.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-04 0.384D-05 0.559D-04 0.272D-03 0.110D-02-0.334D-02 - Coeff-Com: -0.271D-01-0.195D-01 0.157D+00 0.891D+00 - Coeff: -0.101D-04 0.384D-05 0.559D-04 0.272D-03 0.110D-02-0.334D-02 - Coeff: -0.271D-01-0.195D-01 0.157D+00 0.891D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.17D-09 MaxDP=1.85D-07 DE=-4.18D-11 OVMax= 3.75D-07 - - Error on total polarization charges = 0.02978 - SCF Done: E(RwB97X) = -1126.63910912 A.U. after 10 cycles - NFock= 10 Conv=0.32D-08 -V/T= 2.0041 - KE= 1.122001549605D+03 PE=-6.689777267549D+03 EE= 2.397084646213D+03 - Leave Link 502 at Thu May 19 00:49:58 2022, MaxMem= 6039797760 cpu: 11663.8 elap: 418.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 00:50:03 2022, MaxMem= 6039797760 cpu: 137.4 elap: 5.0 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 00:50:03 2022, MaxMem= 6039797760 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 00:53:19 2022, MaxMem= 6039797760 cpu: 5477.1 elap: 195.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45064567D+02 1.59064741D+02 8.87051012D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.001030682 -0.002106020 0.001407796 - 2 8 0.004082502 0.001728042 0.005330617 - 3 8 -0.000509259 -0.002088883 0.000401087 - 4 6 0.004724494 0.003146885 -0.010938605 - 5 6 -0.001974136 0.001902458 -0.000838278 - 6 6 -0.003897979 -0.003076845 0.009887122 - 7 6 0.001718690 -0.001034600 0.001160064 - 8 1 -0.005683235 -0.002012861 0.012093105 - 9 1 0.000443445 0.000256323 -0.001140038 - 10 1 -0.000603896 0.000342838 0.000097466 - 11 1 -0.000352167 -0.000280142 0.000149143 - 12 1 0.020893253 -0.004074251 -0.009471498 - 13 1 0.000668866 -0.000244225 0.000484542 - 14 1 -0.001121524 -0.000202881 0.000726975 - 15 1 0.000880928 -0.000549570 0.000234133 - 16 1 0.000185463 0.000291196 0.000129743 - 17 1 -0.000064040 0.000150380 0.000142452 - 18 8 -0.000927412 0.001154433 0.000696237 - 19 8 -0.000634493 0.000346537 -0.000945533 - 20 6 0.000315154 0.000417200 0.000786657 - 21 6 -0.000331794 -0.001020518 -0.000146326 - 22 6 0.000639374 -0.001299136 -0.000353004 - 23 6 0.000556739 0.000246608 0.000300414 - 24 1 -0.000104704 -0.000340087 -0.000098769 - 25 1 -0.000243294 -0.000028541 0.000007106 - 26 1 0.000006135 -0.000007590 0.000512688 - 27 1 0.000779092 0.000554562 0.000445281 - 28 1 0.000141766 -0.000028774 -0.000321270 - 29 1 0.000444714 -0.000037285 -0.000170405 - 30 1 0.000452314 0.000269951 -0.000879833 - 31 1 -0.000153178 -0.000162686 -0.000103344 - 32 1 -0.000358225 0.000271247 -0.000595564 - 33 1 -0.000008132 -0.000137164 0.000094061 - 34 8 0.003041005 0.000733348 -0.004959519 - 35 8 -0.005518125 -0.012126216 0.009976169 - 36 6 -0.001804122 0.001485579 0.000374764 - 37 6 -0.007670076 -0.002902531 0.000551233 - 38 6 0.000466926 -0.000197797 -0.001183561 - 39 6 0.010899565 0.004448713 -0.000190211 - 40 1 -0.000215947 0.001205628 -0.000616328 - 41 1 -0.000698088 -0.000040813 0.000662948 - 42 1 0.001128277 -0.001036147 -0.000043596 - 43 1 -0.002416187 0.008986078 -0.009120081 - 44 1 -0.000644697 -0.000323578 -0.000323536 - 45 1 0.000230605 -0.000737228 -0.000065704 - 46 1 -0.000379048 0.000555911 0.000912385 - 47 1 0.001416266 0.001541623 -0.001346161 - 48 1 -0.018225839 0.004145564 -0.001114708 - 49 1 0.001454708 0.001915264 -0.002598317 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.020893253 RMS 0.003836710 - Leave Link 716 at Thu May 19 00:53:19 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.024924016 RMS 0.004344601 - Search for a local minimum. - Step number 38 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .43446D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 37 - DE= 7.39D-03 DEPred=-1.74D-01 R=-4.26D-02 - Trust test=-4.26D-02 RLast= 6.28D-02 DXMaxT set to 5.00D-02 - ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 -1 - ITU= -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.02286 -0.00133 -0.00000 0.00000 0.00000 - Eigenvalues --- 0.00002 0.00034 0.00054 0.00135 0.00189 - Eigenvalues --- 0.00307 0.00339 0.00381 0.00442 0.00505 - Eigenvalues --- 0.00592 0.00682 0.00749 0.00869 0.01108 - Eigenvalues --- 0.01521 0.01860 0.02125 0.02424 0.02618 - Eigenvalues --- 0.02890 0.03208 0.03327 0.03531 0.03837 - Eigenvalues --- 0.04094 0.04179 0.04319 0.04530 0.04690 - Eigenvalues --- 0.04784 0.04954 0.05156 0.05328 0.05480 - Eigenvalues --- 0.05646 0.05751 0.06015 0.06150 0.06211 - Eigenvalues --- 0.06243 0.06280 0.06331 0.06349 0.06383 - Eigenvalues --- 0.06455 0.06565 0.06668 0.06887 0.07090 - Eigenvalues --- 0.07475 0.07721 0.08079 0.08149 0.08300 - Eigenvalues --- 0.08546 0.08640 0.08948 0.09261 0.09581 - Eigenvalues --- 0.10073 0.10874 0.11597 0.11780 0.12219 - Eigenvalues --- 0.12436 0.12913 0.13410 0.13477 0.13517 - Eigenvalues --- 0.13579 0.14287 0.15257 0.16397 0.17447 - Eigenvalues --- 0.17854 0.18239 0.18379 0.18674 0.18894 - Eigenvalues --- 0.19023 0.19228 0.19414 0.19591 0.19887 - Eigenvalues --- 0.20366 0.21149 0.22331 0.23361 0.25093 - Eigenvalues --- 0.26581 0.27588 0.27960 0.28158 0.29903 - Eigenvalues --- 0.30404 0.30940 0.31365 0.32064 0.32612 - Eigenvalues --- 0.33884 0.33952 0.34030 0.34084 0.34127 - Eigenvalues --- 0.34246 0.34263 0.34352 0.34387 0.34436 - Eigenvalues --- 0.34504 0.34545 0.34603 0.34665 0.34719 - Eigenvalues --- 0.34963 0.35080 0.35157 0.35432 0.35544 - Eigenvalues --- 0.35685 0.35752 0.35818 0.35910 0.36002 - Eigenvalues --- 0.36133 0.36745 0.37498 0.37703 0.38037 - Eigenvalues --- 0.41375 0.46034 1.75429 6.35340 113.62574 - Eigenvalues --- 188.04437 - Eigenvalue 1 is -2.29D-02 should be greater than 0.000000 Eigenvector: - A14 R12 D55 D58 R40 - 1 0.26500 -0.26012 0.23307 0.20614 -0.19874 - A35 A15 A98 R6 A7 - 1 0.19577 -0.18629 0.18363 -0.17557 -0.15904 - Eigenvalue 2 is -1.33D-03 should be greater than 0.000000 Eigenvector: - R40 D51 D49 D50 D1 - 1 -0.30537 -0.21639 -0.21636 -0.20963 0.17596 - D81 D75 D5 D129 D7 - 1 0.15588 0.15305 0.15098 -0.14846 0.14706 - Eigenvalue 3 is -6.27D-07 should be greater than 0.000000 Eigenvector: - D60 D134 D135 D59 D58 - 1 0.23592 0.19436 0.18639 0.18543 0.18005 - D133 D48 D45 R12 D129 - 1 0.15415 -0.14824 0.14539 -0.14524 -0.14118 - RFO step: Lambda=-1.26761741D+00 EMin=-2.28608046D-02 - Quartic linear search produced a step of -0.70051. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.053 - Iteration 1 RMS(Cart)= 0.01740393 RMS(Int)= 0.00007003 - Iteration 2 RMS(Cart)= 0.00014423 RMS(Int)= 0.00001591 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001591 - ITry= 1 IFail=0 DXMaxC= 7.27D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95717 -0.01808 -0.00435 -0.00337 -0.00773 3.94944 - R2 3.93368 0.00270 0.00058 0.00496 0.00554 3.93922 - R3 3.97680 0.00118 -0.00149 -0.00176 -0.00326 3.97354 - R4 3.96880 -0.00146 -0.00245 -0.00371 -0.00616 3.96264 - R5 3.93223 0.00419 0.00012 0.00269 0.00280 3.93502 - R6 3.94517 -0.00322 0.00278 0.01060 0.01338 3.95855 - R7 2.70728 -0.00287 -0.00368 -0.00686 -0.01055 2.69674 - R8 2.69722 -0.01398 0.00582 0.00713 0.01295 2.71017 - R9 2.69133 0.00474 0.00338 0.00207 0.00544 2.69677 - R10 2.69826 0.00290 0.00255 0.00242 0.00497 2.70322 - R11 2.84739 -0.00123 0.00005 -0.00408 -0.00401 2.84338 - R12 2.11195 -0.01324 -0.00214 0.00645 0.00431 2.11626 - R13 2.06443 -0.00047 -0.00032 -0.00038 -0.00070 2.06373 - R14 2.06413 -0.00008 -0.00032 -0.00068 -0.00100 2.06312 - R15 2.06787 0.00016 0.00053 0.00083 0.00136 2.06922 - R16 2.02327 0.01429 0.01170 0.01284 0.02454 2.04781 - R17 2.05420 0.00002 -0.00006 -0.00022 -0.00028 2.05391 - R18 2.05933 0.00064 0.00101 0.00143 0.00244 2.06177 - R19 2.05290 0.00063 0.00067 0.00025 0.00093 2.05383 - R20 2.06083 0.00034 0.00038 0.00047 0.00085 2.06168 - R21 2.06406 0.00020 0.00028 0.00069 0.00097 2.06502 - R22 2.70217 0.00224 0.00119 0.00157 0.00276 2.70493 - R23 2.69843 0.00199 0.00203 0.00238 0.00441 2.70284 - R24 2.70040 0.00008 -0.00063 -0.00105 -0.00168 2.69872 - R25 2.70510 0.00046 -0.00024 -0.00016 -0.00040 2.70471 - R26 2.84457 -0.00037 0.00012 -0.00060 -0.00048 2.84409 - R27 2.06721 0.00021 0.00018 -0.00010 0.00008 2.06729 - R28 2.06412 -0.00018 -0.00009 -0.00003 -0.00013 2.06399 - R29 2.06313 0.00040 0.00044 0.00053 0.00097 2.06410 - R30 2.06593 0.00113 0.00066 0.00045 0.00111 2.06703 - R31 2.06225 0.00014 0.00012 0.00053 0.00065 2.06290 - R32 2.06511 -0.00022 0.00023 0.00020 0.00044 2.06555 - R33 2.05187 0.00074 0.00085 0.00165 0.00250 2.05436 - R34 2.06560 -0.00026 -0.00025 -0.00046 -0.00071 2.06489 - R35 2.05213 0.00099 0.00044 0.00028 0.00072 2.05285 - R36 2.06027 0.00004 0.00009 0.00007 0.00016 2.06043 - R37 2.71905 -0.00357 -0.00210 -0.00153 -0.00363 2.71542 - R38 2.70422 0.00051 -0.00055 -0.00151 -0.00206 2.70216 - R39 2.68200 0.00473 0.00222 0.00306 0.00529 2.68729 - R40 2.65392 0.00772 0.01929 0.02278 0.04207 2.69599 - R41 2.86111 -0.00049 0.00345 0.00488 0.00834 2.86944 - R42 2.06997 -0.00090 -0.00153 -0.00201 -0.00354 2.06643 - R43 2.06291 -0.00002 -0.00019 -0.00065 -0.00084 2.06207 - R44 2.06170 0.00117 0.00109 0.00145 0.00254 2.06424 - R45 2.07579 0.01069 0.00379 0.00271 0.00650 2.08230 - R46 2.05930 0.00066 0.00046 0.00023 0.00069 2.06000 - R47 2.06200 0.00085 0.00048 0.00043 0.00091 2.06291 - R48 2.05135 0.00112 0.00093 0.00059 0.00153 2.05288 - R49 2.05920 0.00131 0.00143 0.00191 0.00334 2.06255 - R50 2.04339 0.01347 0.00661 0.00909 0.01570 2.05908 - R51 2.05398 -0.00056 0.00099 0.00182 0.00280 2.05678 - A1 1.36999 -0.00289 0.00030 -0.00320 -0.00290 1.36708 - A2 1.62784 0.00436 0.00118 -0.00301 -0.00183 1.62600 - A3 1.63797 -0.00153 -0.00055 0.00536 0.00480 1.64278 - A4 1.67965 -0.01393 -0.00481 -0.00019 -0.00498 1.67467 - A5 1.63176 -0.00048 -0.00110 -0.00396 -0.00508 1.62668 - A6 1.68980 -0.00100 -0.00021 -0.00321 -0.00341 1.68640 - A7 1.61106 0.00351 0.00128 0.00906 0.01034 1.62140 - A8 1.35005 0.00056 -0.00005 -0.00001 -0.00006 1.34999 - A9 1.67216 0.00399 0.00060 0.00084 0.00142 1.67358 - A10 1.64622 0.00991 0.00402 0.00502 0.00907 1.65529 - A11 1.64231 0.00156 -0.00335 -0.00667 -0.01001 1.63230 - A12 1.36036 -0.00508 0.00170 -0.00013 0.00157 1.36193 - A13 1.96593 0.00866 0.00262 0.00470 0.00735 1.97328 - A14 2.22951 -0.01964 -0.01172 -0.01462 -0.02640 2.20311 - A15 1.95299 0.00742 0.01010 0.01083 0.02100 1.97399 - A16 1.97258 -0.00018 -0.00187 -0.00052 -0.00240 1.97018 - A17 2.23414 -0.00117 -0.00030 0.00246 0.00216 2.23630 - A18 1.97416 0.00160 0.00157 -0.00261 -0.00103 1.97313 - A19 1.89780 -0.00373 0.00095 -0.00021 0.00073 1.89853 - A20 1.89270 0.00192 -0.00033 0.00059 0.00025 1.89295 - A21 1.91393 0.00075 -0.00142 -0.00226 -0.00366 1.91027 - A22 1.93333 -0.00100 -0.00133 -0.00102 -0.00233 1.93101 - A23 1.91532 0.00334 0.00139 0.00198 0.00335 1.91867 - A24 1.91053 -0.00129 0.00069 0.00087 0.00156 1.91209 - A25 1.87681 -0.00483 -0.00050 -0.00093 -0.00142 1.87539 - A26 1.91596 0.00190 -0.00039 0.00023 -0.00015 1.91580 - A27 1.90793 0.00168 0.00063 0.00006 0.00067 1.90861 - A28 1.91007 -0.00122 0.00072 0.00150 0.00222 1.91228 - A29 1.95448 0.00299 -0.00049 -0.00107 -0.00156 1.95292 - A30 1.89843 -0.00050 0.00002 0.00023 0.00025 1.89868 - A31 1.89649 -0.02492 -0.00188 -0.00059 -0.00248 1.89401 - A32 1.88863 0.00095 -0.00119 0.00195 0.00076 1.88939 - A33 1.91292 0.00678 0.00062 -0.00196 -0.00135 1.91157 - A34 1.92916 0.00465 0.00216 0.00733 0.00949 1.93865 - A35 1.91106 0.01132 0.00083 -0.00599 -0.00517 1.90588 - A36 1.92519 0.00071 -0.00058 -0.00070 -0.00128 1.92391 - A37 1.87023 0.00134 -0.00052 -0.00139 -0.00191 1.86832 - A38 1.91062 -0.00017 0.00029 0.00034 0.00063 1.91125 - A39 1.92533 -0.00062 0.00160 0.00276 0.00436 1.92969 - A40 1.92051 -0.00022 0.00003 0.00041 0.00044 1.92095 - A41 1.91896 -0.00017 -0.00058 -0.00085 -0.00142 1.91754 - A42 1.91767 -0.00014 -0.00080 -0.00124 -0.00204 1.91563 - A43 1.98896 -0.00128 -0.00006 -0.00033 -0.00039 1.98857 - A44 2.23422 0.00182 0.00009 0.00184 0.00193 2.23615 - A45 1.96574 -0.00041 -0.00039 -0.00170 -0.00209 1.96365 - A46 1.97391 0.00060 0.00114 0.00163 0.00277 1.97668 - A47 2.22602 -0.00185 -0.00395 -0.00529 -0.00924 2.21678 - A48 1.97382 0.00092 0.00241 0.00295 0.00536 1.97918 - A49 1.88107 0.00050 -0.00035 -0.00017 -0.00053 1.88054 - A50 1.90264 -0.00010 -0.00016 -0.00060 -0.00076 1.90188 - A51 1.91686 0.00018 0.00066 0.00088 0.00154 1.91840 - A52 1.94206 -0.00020 0.00076 0.00112 0.00188 1.94394 - A53 1.91755 -0.00046 -0.00070 -0.00112 -0.00182 1.91574 - A54 1.90349 0.00010 -0.00019 -0.00009 -0.00028 1.90321 - A55 1.87786 0.00010 -0.00091 -0.00088 -0.00178 1.87608 - A56 1.91673 -0.00003 0.00035 0.00054 0.00089 1.91762 - A57 1.90433 -0.00019 0.00036 -0.00007 0.00029 1.90462 - A58 1.91323 0.00084 0.00029 0.00031 0.00060 1.91383 - 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Maximum Force 0.024924 0.000015 NO - RMS Force 0.004345 0.000010 NO - Maximum Displacement 0.072730 0.000060 NO - RMS Displacement 0.017439 0.000040 NO - Predicted change in Energy=-3.204625D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 00:53:19 2022, MaxMem= 6039797760 cpu: 3.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.367472 42.096582 23.443396 - 2 8 0 37.093140 43.732479 23.182962 - 3 8 0 39.554284 43.668518 24.125916 - 4 6 0 37.753252 44.986972 23.347197 - 5 6 0 38.802209 44.845961 24.416674 - 6 6 0 35.970993 43.799433 22.292389 - 7 6 0 40.784111 43.595646 24.852894 - 8 1 0 38.221173 45.271957 22.370489 - 9 1 0 37.024234 45.746107 23.638544 - 10 1 0 39.459763 45.717348 24.401015 - 11 1 0 38.359064 44.756475 25.413974 - 12 1 0 36.322699 44.120947 21.319127 - 13 1 0 35.519839 42.812082 22.238380 - 14 1 0 35.248363 44.524305 22.670198 - 15 1 0 41.259217 42.656452 24.581954 - 16 1 0 41.423778 44.433476 24.571590 - 17 1 0 40.595836 43.619695 25.929048 - 18 8 0 39.691803 40.629408 24.160981 - 19 8 0 37.535679 41.596740 25.302274 - 20 6 0 39.212725 39.928207 25.313228 - 21 6 0 38.445851 40.907703 26.160346 - 22 6 0 40.657906 39.875352 23.423586 - 23 6 0 36.516697 42.310288 26.010126 - 24 1 0 38.576888 39.100061 24.986662 - 25 1 0 40.054895 39.528104 25.882095 - 26 1 0 37.892488 40.370199 26.933615 - 27 1 0 39.108923 41.635060 26.637571 - 28 1 0 41.545356 39.716663 24.039157 - 29 1 0 40.235449 38.910337 23.132019 - 30 1 0 40.916545 40.451840 22.538938 - 31 1 0 36.966167 43.066859 26.657857 - 32 1 0 35.881031 42.789143 25.270720 - 33 1 0 35.931912 41.611987 26.609478 - 34 8 0 37.139025 40.781534 22.395710 - 35 8 0 39.199929 42.161727 21.522238 - 36 6 0 37.736454 40.329813 21.169408 - 37 6 0 38.434724 41.509588 20.516550 - 38 6 0 36.186780 39.859094 22.931441 - 39 6 0 40.038661 43.192069 21.002364 - 40 1 0 38.431461 39.516843 21.397011 - 41 1 0 36.962624 39.953555 20.498337 - 42 1 0 39.079327 41.164463 19.705008 - 43 1 0 37.723283 42.243249 20.104498 - 44 1 0 35.354923 39.753006 22.234960 - 45 1 0 36.653984 38.887310 23.101855 - 46 1 0 35.835229 40.269672 23.873758 - 47 1 0 40.767781 42.764428 20.311874 - 48 1 0 39.406282 43.917792 20.491782 - 49 1 0 40.554390 43.651372 21.843603 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.089954 0.000000 - 3 O 2.084547 2.636377 0.000000 - 4 C 2.956498 1.427051 2.363988 0.000000 - 5 C 2.948789 2.383864 1.427070 1.504652 0.000000 - 6 C 3.157156 1.434161 4.027274 2.387324 3.691016 - 7 C 3.173960 4.053476 1.430484 3.659101 2.383592 - 8 H 3.354927 2.074262 2.725752 1.119877 2.169320 - 9 H 3.893765 2.065672 3.309843 1.092079 2.139380 - 10 H 3.901292 3.320280 2.069376 2.134516 1.091758 - 11 H 3.310329 2.761982 2.066711 2.166035 1.094985 - 12 H 3.576545 2.053867 4.304172 2.628602 4.033413 - 13 H 3.173802 2.052959 4.535749 3.308739 4.433462 - 14 H 4.027471 2.071984 4.625196 2.635689 3.972841 - 15 H 3.157840 4.524512 2.034464 4.387225 3.295171 - 16 H 4.009351 4.601533 2.068524 3.908741 2.658338 - 17 H 3.669324 4.452257 2.082907 4.076235 2.647282 - 18 O 2.102707 4.163966 3.042421 4.838242 4.316952 - 19 O 2.096938 3.041169 3.122635 3.919610 3.598031 - 20 C 2.985393 4.848005 3.939073 5.620182 5.015639 - 21 C 2.966714 4.321342 3.604113 5.003393 4.321720 - 22 C 3.190664 5.257650 4.012400 5.879754 5.397850 - 23 C 3.171615 3.216795 3.823869 3.973021 3.767267 - 24 H 3.377079 5.187884 4.750472 6.166194 5.778497 - 25 H 3.923229 5.808104 4.525241 6.443796 5.656526 - 26 H 3.922708 5.100126 4.639359 5.847767 5.214886 - 27 H 3.311420 4.516289 3.262163 4.888734 3.916164 - 28 H 4.014709 6.056573 4.425952 6.529550 5.828986 - 29 H 3.706541 5.755845 4.908371 6.567580 6.239884 - 30 H 3.165595 5.078955 3.836831 5.588124 5.225382 - 31 H 3.638385 3.540348 3.670295 3.907276 3.399876 - 32 H 3.162458 2.591876 3.946728 3.469237 3.673306 - 33 H 4.023787 4.193560 4.849637 5.034906 4.848256 - 34 O 2.082325 3.054496 4.142675 4.355262 4.834257 - 35 O 2.094774 3.108670 3.029047 3.661333 3.967500 - 36 C 2.947996 4.005794 4.815848 5.141223 5.663583 - 37 C 2.985886 3.721673 4.352231 4.535325 5.145620 - 38 C 3.166049 3.985958 5.222888 5.377901 5.823679 - 39 C 3.154616 3.704477 3.196592 3.734035 3.990199 - 40 H 3.293455 4.769939 5.093531 5.846838 6.136394 - 41 H 3.903785 4.637296 5.803187 5.837498 6.532464 - 42 H 3.918052 4.757711 5.102970 5.443858 5.985819 - 43 H 3.403635 3.477330 4.642817 4.247824 5.151025 - 44 H 4.003513 4.444807 6.044963 5.863740 6.525477 - 45 H 3.654055 4.865706 5.685102 6.202779 6.469092 - 46 H 3.151995 3.748409 5.044513 5.119473 5.480890 - 47 H 4.001741 4.762695 4.103275 4.820817 5.004562 - 48 H 3.620491 3.553508 3.645678 3.468292 4.078135 - 49 H 3.123991 3.712238 2.491878 3.448333 3.334348 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.455623 0.000000 - 8 H 2.690304 3.942208 0.000000 - 9 H 2.590558 4.498422 1.807055 0.000000 - 10 H 4.505132 2.541596 2.419817 2.552252 0.000000 - 11 H 4.045134 2.746486 3.089909 2.431727 1.777892 - 12 H 1.083655 5.715562 2.456499 2.917703 4.678429 - 13 H 1.086884 5.929774 3.655905 3.582201 5.351687 - 14 H 1.091042 6.022548 3.080002 2.363094 4.706906 - 15 H 5.874847 1.086840 4.578335 5.326450 3.555258 - 16 H 5.943873 1.090992 3.975496 4.685036 2.352611 - 17 H 5.886151 1.092764 4.586102 4.745986 2.832966 - 18 O 5.233079 3.235807 5.188628 5.793917 5.098881 - 19 O 4.044689 3.840557 4.751051 4.499647 4.636138 - 20 C 5.883934 4.016376 6.180497 6.437548 5.865774 - 21 C 5.426612 3.794988 5.784480 5.638319 5.220723 - 22 C 6.216524 3.987410 6.014151 6.907644 6.043163 - 23 C 4.041895 4.604580 4.992362 4.205574 4.781101 - 24 H 6.011148 5.009992 6.712912 6.956874 6.701562 - 25 H 6.914369 4.258628 6.977517 7.272000 6.391754 - 26 H 6.082168 4.805663 6.705027 6.364884 6.120655 - 27 H 5.780288 3.136116 5.676540 5.499163 4.668012 - 28 H 7.126973 4.035861 6.685502 7.546869 6.363086 - 29 H 6.541699 5.021411 6.716207 7.569427 6.967599 - 30 H 5.977094 3.905823 5.525118 6.662468 5.771925 - 31 H 4.536997 4.256078 4.981869 4.037077 4.282107 - 32 H 3.146305 4.986504 4.477942 3.565747 4.705113 - 33 H 4.839804 5.528501 6.050216 5.206780 5.846112 - 34 O 3.237698 5.219543 4.619044 5.119062 5.811138 - 35 O 3.701519 3.957150 3.369128 4.696827 4.582282 - 36 C 4.051691 5.789814 5.109044 5.995009 6.514492 - 37 C 3.803547 5.354918 4.199775 5.448342 5.817647 - 38 C 3.997652 6.228102 5.809690 5.988176 6.869585 - 39 C 4.310335 3.942734 3.082363 4.749667 4.273521 - 40 H 5.019580 5.840782 5.840652 6.768198 6.966183 - 41 H 4.358065 6.843300 5.777049 6.589261 7.395127 - 42 H 4.826940 5.942867 4.971189 6.378682 6.551791 - 43 H 3.206103 5.809037 3.815190 5.024755 5.791785 - 44 H 4.093459 7.148115 6.220335 6.377610 7.557438 - 45 H 5.025004 6.503270 6.614733 6.889719 7.497308 - 46 H 3.870191 6.042537 5.742421 5.608958 6.564482 - 47 H 5.291772 4.616498 4.124416 5.828490 5.210731 - 48 H 3.880387 4.584920 2.601497 4.349598 4.303878 - 49 H 4.607696 3.018561 2.889257 4.480149 3.465086 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.617191 0.000000 - 13 H 4.682549 1.789619 0.000000 - 14 H 4.154356 1.772650 1.786581 0.000000 - 15 H 3.676036 6.095900 6.201372 6.578302 0.000000 - 16 H 3.194747 6.057821 6.552044 6.462143 1.784658 - 17 H 2.561390 6.305738 6.327639 6.327234 1.783977 - 18 O 4.514295 5.622974 5.085837 6.093998 2.596711 - 19 O 3.267165 4.869128 3.863692 4.553052 3.937840 - 20 C 4.904188 6.471798 5.604358 6.620113 3.488009 - 21 C 3.921435 6.186285 5.250716 5.956918 3.669397 - 22 C 5.750798 6.422449 6.035630 7.172413 3.072117 - 23 C 3.119863 5.032057 3.933394 4.203054 4.964977 - 24 H 5.676713 6.613735 5.538746 6.772556 4.472873 - 25 H 5.516416 7.472896 6.680412 7.640750 3.595458 - 26 H 4.665450 6.932159 5.799784 6.513426 4.700226 - 27 H 3.435507 6.498348 5.798257 6.244334 3.145245 - 28 H 6.119010 7.353396 7.009370 8.039876 3.003142 - 29 H 6.550227 6.763627 6.185401 7.523360 4.145333 - 30 H 5.773770 6.004474 5.897924 6.980723 3.025170 - 31 H 2.518374 5.479707 4.657097 4.580002 4.786239 - 32 H 3.167265 4.193312 3.053862 3.189635 5.423734 - 33 H 4.148265 5.868169 4.551542 4.946389 5.794992 - 34 O 5.137953 3.602374 2.601853 4.202176 5.027022 - 35 O 4.752408 3.486868 3.805112 4.744941 3.721194 - 36 C 6.164359 4.048928 3.495388 5.102620 5.428496 - 37 C 5.876459 3.453112 3.627361 4.886678 5.081394 - 38 C 5.904755 4.558665 3.105686 4.765823 6.023206 - 39 C 4.972999 3.843375 4.700200 5.244377 3.819699 - 40 H 6.602650 5.064654 4.477058 6.068591 5.291239 - 41 H 7.012958 4.295388 3.644250 5.342979 6.514774 - 42 H 6.783334 4.352606 4.669323 5.895522 5.546400 - 43 H 5.908558 2.638694 3.119645 4.232170 5.720242 - 44 H 6.645728 4.566645 3.063520 4.792294 6.985632 - 45 H 6.534546 5.538848 4.175609 5.825617 6.132315 - 46 H 5.373399 4.647160 3.039373 4.460367 5.968074 - 47 H 5.983443 4.755361 5.590581 6.254826 4.299621 - 48 H 5.101767 3.199102 4.402003 4.733038 4.664102 - 49 H 4.334542 4.289847 5.119273 5.440514 2.997534 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786175 0.000000 - 18 O 4.199913 3.589589 0.000000 - 19 O 4.868088 3.721525 2.624338 0.000000 - 20 C 5.073089 3.989901 1.431389 2.365714 0.000000 - 21 C 4.880909 3.468550 2.372195 1.428100 1.505030 - 22 C 4.762454 4.505696 1.430282 4.030005 2.379514 - 23 C 5.536854 4.284915 4.040543 1.431269 3.664497 - 24 H 6.059900 5.038982 2.064870 2.723441 1.093965 - 25 H 5.258701 4.127461 2.075317 3.310875 1.092219 - 26 H 5.878724 4.344706 3.315453 2.071953 2.136360 - 27 H 4.178272 2.579087 2.735797 2.063875 2.162870 - 28 H 4.748325 4.439249 2.069687 4.605178 2.666304 - 29 H 5.830056 5.489199 2.075938 4.383552 2.615282 - 30 H 4.499154 4.650915 2.040232 4.514097 3.297557 - 31 H 5.107880 3.743165 4.427713 2.079230 4.087319 - 32 H 5.823629 4.832453 4.518623 2.039775 4.391690 - 33 H 6.501874 5.123091 4.593188 2.069078 3.908850 - 34 O 6.035746 5.699927 3.107409 3.044669 3.679716 - 35 O 4.405099 4.847082 3.090777 4.168647 4.400044 - 36 C 6.481608 6.453957 3.586454 4.327355 4.417229 - 37 C 5.824682 6.198233 3.954344 4.870220 5.110203 - 38 C 7.144312 6.524380 3.793459 3.234160 3.851496 - 39 C 4.024800 4.976497 4.082205 5.224866 5.469782 - 40 H 6.573066 6.485158 3.235088 4.514364 4.014518 - 41 H 7.520836 7.492225 4.617375 5.109429 5.314770 - 42 H 6.313994 6.860513 4.529581 5.822294 5.744412 - 43 H 6.200457 6.638640 4.789008 5.241187 5.891411 - 44 H 8.012342 7.487639 4.825574 4.190880 4.938528 - 45 H 7.461301 6.776923 3.658551 3.600034 3.538473 - 46 H 7.004007 6.173350 3.883950 2.587141 3.687296 - 47 H 4.621821 5.684513 4.531187 6.059214 5.956164 - 48 H 4.580508 5.573846 4.935383 5.659264 6.261038 - 49 H 2.968069 4.085778 3.904684 5.029566 5.263109 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667259 0.000000 - 23 C 2.389863 5.456071 0.000000 - 24 H 2.159230 2.715680 3.949357 0.000000 - 25 H 2.137695 2.555086 4.502864 1.780316 0.000000 - 26 H 1.092276 4.495855 2.551388 2.423279 2.547709 - 27 H 1.093827 3.978142 2.751228 3.071610 2.429994 - 28 H 3.940172 1.091640 5.991579 3.176439 2.377698 - 29 H 4.045108 1.093040 5.802782 2.495300 2.824385 - 30 H 4.407577 1.087122 5.904374 3.645909 3.573853 - 31 H 2.664383 5.854499 1.092693 4.595955 4.760760 - 32 H 3.302961 5.892420 1.086321 4.577954 5.331912 - 33 H 2.649079 5.958257 1.090330 3.992393 4.676606 - 34 O 3.987003 3.776270 3.973459 3.407027 4.714685 - 35 O 4.863462 3.311848 5.230960 4.665213 5.164813 - 36 C 5.074117 3.717894 5.370534 4.097566 5.312939 - 37 C 5.675811 4.008008 5.873613 5.080151 5.944771 - 38 C 4.077843 4.498159 3.949113 3.242326 4.876291 - 39 C 5.861753 4.152877 6.185422 5.895417 6.102186 - 40 H 4.962264 3.031929 5.722804 3.616690 4.769868 - 41 H 5.930321 4.713630 6.011061 4.845551 6.223182 - 42 H 6.491426 4.240465 6.901775 5.692985 6.464194 - 43 H 6.243323 5.023474 6.028000 5.868884 6.796252 - 44 H 5.127944 5.435938 4.705453 4.287104 5.953310 - 45 H 4.080091 4.136560 4.493736 2.700985 4.439205 - 46 H 3.528585 4.859666 3.031927 3.181704 4.731693 - 47 H 6.560748 4.247538 7.123765 6.330974 6.481462 - 48 H 6.489660 5.148141 6.433187 6.640962 6.981800 - 49 H 5.532443 4.094556 5.954946 5.873990 5.793121 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779672 0.000000 - 28 H 4.706213 4.045764 0.000000 - 29 H 4.698170 4.580619 1.785754 0.000000 - 30 H 5.335239 4.633174 1.785090 1.786580 0.000000 - 31 H 2.864627 2.577181 6.249030 6.355817 6.277683 - 32 H 3.558436 3.690457 6.560599 6.211291 6.187246 - 33 H 2.343280 3.177219 6.458293 6.157277 6.539251 - 34 O 4.618386 4.754197 4.821890 3.692069 3.794584 - 35 O 5.848246 5.143180 4.220693 3.772961 2.627578 - 36 C 5.766460 5.786895 4.808238 3.480192 3.464604 - 37 C 6.539951 6.159318 5.029848 4.103583 3.371694 - 38 C 4.380418 5.042656 5.473724 4.163183 4.782894 - 39 C 6.910047 5.919818 4.854965 4.786165 3.261992 - 40 H 5.627850 5.692914 4.088668 2.575359 2.890304 - 41 H 6.515447 6.717459 5.796116 4.328507 4.477257 - 42 H 7.368325 6.948581 5.192521 4.261703 3.451718 - 43 H 7.083346 6.706037 6.039323 5.156080 4.396881 - 44 H 5.375642 6.084212 6.448093 5.033323 5.613591 - 45 H 4.291298 5.106677 5.048949 3.581666 4.575375 - 46 H 3.688515 4.496668 5.739227 4.664751 5.256872 - 47 H 7.605728 6.636394 4.877103 4.805269 3.214033 - 48 H 7.508276 6.562774 5.899915 5.721274 4.299368 - 49 H 6.615137 5.397871 4.613502 4.923327 3.294184 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.782917 0.000000 - 33 H 1.785686 1.783412 0.000000 - 34 O 4.839264 3.725416 4.461234 0.000000 - 35 O 5.673054 5.045776 6.071422 2.629678 0.000000 - 36 C 6.181248 5.129489 5.873219 1.436938 2.371108 - 37 C 6.503646 5.546237 6.587741 2.395859 1.422052 - 38 C 4.978290 3.761767 4.082346 1.429921 4.045619 - 39 C 6.437429 5.972194 7.127536 4.019947 1.426655 - 40 H 6.513540 5.676113 6.148755 2.065729 2.757107 - 41 H 6.901620 5.655620 6.415513 2.077665 3.306044 - 42 H 7.511768 6.621619 7.601198 3.339354 2.076392 - 43 H 6.648162 5.511963 6.776596 2.779859 2.048686 - 44 H 5.756713 4.325593 4.788020 2.065607 4.592818 - 45 H 5.496475 4.530533 4.499852 2.078940 4.438337 - 46 H 4.105421 2.881203 3.048823 2.036299 4.520036 - 47 H 7.403730 6.962118 8.023314 4.630562 2.070360 - 48 H 6.685710 6.044790 7.403660 4.312946 2.046505 - 49 H 6.032747 5.859083 6.945499 4.495053 2.038843 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.518444 0.000000 - 38 C 2.393288 3.689049 0.000000 - 39 C 3.677032 2.374736 5.446746 0.000000 - 40 H 1.093508 2.178591 2.740475 4.030648 0.000000 - 41 H 1.091201 2.142113 2.555553 4.494888 1.776461 - 42 H 2.155091 1.092348 4.525559 2.591262 2.448931 - 43 H 2.189850 1.101905 4.004577 2.658458 3.099258 - 44 H 2.672039 3.940011 1.090104 5.940021 3.197345 - 45 H 2.643277 4.090377 1.091643 5.864712 2.542091 - 46 H 3.306325 4.423304 1.086335 5.869766 3.666258 - 47 H 3.981414 2.657004 6.024007 1.091453 4.145205 - 48 H 4.015108 2.596918 5.726269 1.089620 4.597616 - 49 H 4.407726 3.292612 5.885641 1.088402 4.669112 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.564391 0.000000 - 43 H 2.444670 1.778265 0.000000 - 44 H 2.375033 4.718480 4.043427 0.000000 - 45 H 2.830273 4.754607 4.624919 1.785636 0.000000 - 46 H 3.572733 5.357547 4.654791 1.784180 1.782447 - 47 H 4.734448 2.403966 3.095740 6.485827 6.303917 - 48 H 4.656896 2.882140 2.405528 6.066104 6.300268 - 49 H 5.327699 3.596403 3.608665 6.510366 6.284318 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.575781 0.000000 - 48 H 6.123640 1.793404 0.000000 - 49 H 6.150440 1.782806 1.793475 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3663050 0.3647828 0.3192535 - Leave Link 202 at Thu May 19 00:53:19 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2042.6934269516 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2879 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.46D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 196 - GePol: Fraction of low-weight points (<1% of avg) = 6.81% - GePol: Cavity surface area = 367.670 Ang**2 - GePol: Cavity volume = 456.894 Ang**3 - Leave Link 301 at Thu May 19 00:53:19 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108392. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 00:53:21 2022, MaxMem= 6039797760 cpu: 37.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 00:53:21 2022, MaxMem= 6039797760 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.024197 0.019711 0.005632 - Rot= 1.000000 -0.000043 -0.000088 0.000110 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.053939 0.040949 0.019727 - Rot= 1.000000 -0.000073 -0.000210 0.000234 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.99D-01 - Max alpha theta= 0.578 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 00:53:22 2022, MaxMem= 6039797760 cpu: 36.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24865923. - Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 618. - Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-14 for 618 451. - Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 451. - Iteration 1 A^-1*A deviation from orthogonality is 6.16D-12 for 2575 2173. - E= -1126.63912983580 - DIIS: error= 3.38D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63912983580 IErMin= 1 ErrMin= 3.38D-04 - ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.782 Goal= None Shift= 0.000 - RMSDP=8.24D-05 MaxDP=4.01D-03 OVMax= 3.88D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.24D-05 CP: 1.00D+00 - E= -1126.63962794194 Delta-E= -0.000498106132 Rises=F Damp=F - DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63962794194 IErMin= 2 ErrMin= 1.61D-04 - ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 3.89D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 - Coeff-Com: 0.651D-01 0.935D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.650D-01 0.935D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.38D-05 MaxDP=6.07D-04 DE=-4.98D-04 OVMax= 1.06D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.32D-05 CP: 1.00D+00 1.05D+00 - E= -1126.63966295866 Delta-E= -0.000035016723 Rises=F Damp=F - DIIS: error= 7.45D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63966295866 IErMin= 3 ErrMin= 7.45D-05 - ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 3.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-01 0.293D+00 0.748D+00 - Coeff: -0.414D-01 0.293D+00 0.748D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.35D-06 MaxDP=2.61D-04 DE=-3.50D-05 OVMax= 4.55D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.92D-06 CP: 1.00D+00 1.09D+00 1.06D+00 - E= -1126.63967038801 Delta-E= -0.000007429355 Rises=F Damp=F - DIIS: error= 3.88D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63967038801 IErMin= 4 ErrMin= 3.88D-05 - ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 8.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.238D-01 0.357D-01 0.320D+00 0.668D+00 - Coeff: -0.238D-01 0.357D-01 0.320D+00 0.668D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=1.20D-04 DE=-7.43D-06 OVMax= 1.87D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.32D-06 CP: 1.00D+00 1.10D+00 1.14D+00 1.10D+00 - E= -1126.63967180018 Delta-E= -0.000001412165 Rises=F Damp=F - DIIS: error= 7.54D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63967180018 IErMin= 5 ErrMin= 7.54D-06 - ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 1.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-02-0.338D-01-0.447D-01 0.127D+00 0.951D+00 - Coeff: 0.103D-02-0.338D-01-0.447D-01 0.127D+00 0.951D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.19D-06 MaxDP=8.02D-05 DE=-1.41D-06 OVMax= 1.18D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.49D-07 CP: 1.00D+00 1.10D+00 1.19D+00 1.28D+00 1.33D+00 - E= -1126.63967194020 Delta-E= -0.000000140021 Rises=F Damp=F - DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63967194020 IErMin= 6 ErrMin= 1.71D-06 - ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 9.22D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-02-0.123D-01-0.290D-01 0.222D-02 0.269D+00 0.768D+00 - Coeff: 0.147D-02-0.123D-01-0.290D-01 0.222D-02 0.269D+00 0.768D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.92D-07 MaxDP=2.19D-05 DE=-1.40D-07 OVMax= 2.70D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.11D-07 CP: 1.00D+00 1.10D+00 1.20D+00 1.32D+00 1.45D+00 - CP: 1.20D+00 - E= -1126.63967195015 Delta-E= -0.000000009950 Rises=F Damp=F - DIIS: error= 6.55D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63967195015 IErMin= 7 ErrMin= 6.55D-07 - ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-10 BMatP= 7.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.250D-03 0.753D-03-0.375D-03-0.128D-01-0.586D-01 0.169D+00 - Coeff-Com: 0.902D+00 - Coeff: 0.250D-03 0.753D-03-0.375D-03-0.128D-01-0.586D-01 0.169D+00 - Coeff: 0.902D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.33D-07 MaxDP=9.75D-06 DE=-9.95D-09 OVMax= 1.44D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.15D-08 CP: 1.00D+00 1.10D+00 1.21D+00 1.34D+00 1.50D+00 - CP: 1.36D+00 1.15D+00 - E= -1126.63967195145 Delta-E= -0.000000001302 Rises=F Damp=F - DIIS: error= 2.43D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63967195145 IErMin= 8 ErrMin= 2.43D-07 - ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 7.72D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.215D-04 0.121D-02 0.209D-02-0.473D-02-0.417D-01-0.392D-03 - Coeff-Com: 0.319D+00 0.725D+00 - Coeff: -0.215D-04 0.121D-02 0.209D-02-0.473D-02-0.417D-01-0.392D-03 - Coeff: 0.319D+00 0.725D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.02D-08 MaxDP=2.02D-06 DE=-1.30D-09 OVMax= 3.85D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.15D-08 CP: 1.00D+00 1.10D+00 1.21D+00 1.34D+00 1.51D+00 - CP: 1.39D+00 1.22D+00 1.06D+00 - E= -1126.63967195152 Delta-E= -0.000000000070 Rises=F Damp=F - DIIS: error= 8.77D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63967195152 IErMin= 9 ErrMin= 8.77D-08 - ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.367D-04 0.351D-03 0.852D-03-0.260D-04-0.814D-02-0.251D-01 - Coeff-Com: -0.694D-02 0.282D+00 0.757D+00 - Coeff: -0.367D-04 0.351D-03 0.852D-03-0.260D-04-0.814D-02-0.251D-01 - Coeff: -0.694D-02 0.282D+00 0.757D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.05D-08 MaxDP=6.13D-07 DE=-7.03D-11 OVMax= 1.57D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 3.61D-09 CP: 1.00D+00 1.10D+00 1.21D+00 1.34D+00 1.52D+00 - CP: 1.40D+00 1.25D+00 1.19D+00 1.10D+00 - E= -1126.63967195156 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63967195156 IErMin=10 ErrMin= 1.75D-08 - ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-13 BMatP= 1.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.651D-05-0.449D-04 0.127D-05 0.513D-03 0.237D-02-0.531D-02 - Coeff-Com: -0.342D-01-0.210D-01 0.143D+00 0.915D+00 - Coeff: -0.651D-05-0.449D-04 0.127D-05 0.513D-03 0.237D-02-0.531D-02 - Coeff: -0.342D-01-0.210D-01 0.143D+00 0.915D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.97D-09 MaxDP=2.06D-07 DE=-4.14D-11 OVMax= 5.28D-07 - - Error on total polarization charges = 0.02755 - SCF Done: E(RwB97X) = -1126.63967195 A.U. after 10 cycles - NFock= 10 Conv=0.30D-08 -V/T= 2.0042 - KE= 1.121880493207D+03 PE=-6.687066173372D+03 EE= 2.395852581262D+03 - Leave Link 502 at Thu May 19 01:00:16 2022, MaxMem= 6039797760 cpu: 11530.7 elap: 413.7 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108392. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 01:00:21 2022, MaxMem= 6039797760 cpu: 135.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 01:00:21 2022, MaxMem= 6039797760 cpu: 1.5 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 01:03:37 2022, MaxMem= 6039797760 cpu: 5461.4 elap: 195.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45078587D+02 1.59064395D+02 8.86960718D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000004812 -0.001817328 0.000874854 - 2 8 -0.000311144 -0.003618991 0.002993618 - 3 8 0.000196167 -0.000447786 0.001633849 - 4 6 0.003994801 0.005931147 -0.014269165 - 5 6 -0.000974685 0.000138083 0.000224033 - 6 6 0.001600166 0.003268299 0.005299933 - 7 6 0.001165011 -0.001235272 0.000095289 - 8 1 -0.006505749 -0.002187737 0.012843334 - 9 1 0.000799991 0.001077521 -0.001026594 - 10 1 -0.000463706 0.000548780 -0.000009444 - 11 1 0.000104497 -0.000085243 -0.000302679 - 12 1 -0.014009049 0.025002915 0.029605132 - 13 1 0.001276350 -0.000280405 -0.000105031 - 14 1 -0.000317957 -0.000636649 0.000614717 - 15 1 0.000766040 -0.000146033 0.000220802 - 16 1 -0.000115284 0.000023593 -0.000045374 - 17 1 -0.000591327 0.000170409 -0.000373790 - 18 8 0.000047422 -0.000387359 0.000667073 - 19 8 -0.001166790 0.000585500 -0.001183091 - 20 6 0.000643513 0.000705387 0.000406207 - 21 6 -0.000592213 -0.000893544 0.000486293 - 22 6 0.000212525 -0.000292176 -0.000578445 - 23 6 0.000425238 -0.000149830 0.000346289 - 24 1 -0.000197771 -0.000198934 0.000007236 - 25 1 -0.000036789 -0.000023862 -0.000233629 - 26 1 0.000147572 0.000113418 0.000265618 - 27 1 0.000558841 0.000291734 0.000238496 - 28 1 -0.000153995 0.000081578 -0.000389404 - 29 1 0.000383537 0.000105990 -0.000051385 - 30 1 0.000135798 0.000054703 -0.000240667 - 31 1 -0.000118712 -0.000279921 0.000199027 - 32 1 -0.000258220 0.000200322 -0.000319338 - 33 1 0.000098962 -0.000155479 0.000141164 - 34 8 0.003566582 0.000833959 -0.004715820 - 35 8 0.003783719 -0.003360124 0.005997355 - 36 6 -0.001594162 0.004493468 -0.001980059 - 37 6 -0.007363981 -0.000649823 0.001053585 - 38 6 -0.000307152 -0.000181151 0.000085352 - 39 6 0.001193528 -0.000051090 0.000637958 - 40 1 0.000878317 0.000622899 -0.000627219 - 41 1 -0.000534051 -0.000521342 0.000195176 - 42 1 0.000474576 -0.000916558 0.000876647 - 43 1 0.035493300 0.018543789 -0.053279583 - 44 1 -0.000582809 -0.000274587 -0.000093272 - 45 1 0.000213065 -0.000350661 -0.000048480 - 46 1 -0.000323026 0.000210161 0.000646932 - 47 1 -0.000964301 0.000476543 -0.000596951 - 48 1 -0.019841195 -0.044467374 0.015150312 - 49 1 -0.000830638 0.000129064 -0.001336859 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.053279583 RMS 0.008034137 - Leave Link 716 at Thu May 19 01:03:37 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.070221486 RMS 0.012047389 - Search for a local minimum. - Step number 39 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12047D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 37 - DE= 6.83D-03 DEPred=-3.20D-02 R=-2.13D-01 - Trust test=-2.13D-01 RLast= 4.94D-02 DXMaxT set to 5.00D-02 - ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 0 - ITU= -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.75044. - Iteration 1 RMS(Cart)= 0.00670130 RMS(Int)= 0.00001008 - Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000094 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 - ITry= 1 IFail=0 DXMaxC= 3.26D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.94944 0.03408 0.00113 0.00000 0.00113 3.95057 - R2 3.93922 0.00512 -0.00353 0.00000 -0.00354 3.93569 - R3 3.97354 0.00165 0.00084 0.00000 0.00084 3.97438 - 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D101 0.53132 0.00081 -0.00049 0.00000 -0.00049 0.53083 - D102 2.61714 0.00086 -0.00022 0.00000 -0.00022 2.61692 - D103 1.05942 -0.00046 -0.00047 0.00000 -0.00047 1.05896 - D104 -3.13595 -0.00053 -0.00003 0.00000 -0.00003 -3.13598 - D105 -1.05012 -0.00048 0.00023 0.00000 0.00023 -1.04989 - D106 0.85172 -0.00033 0.00054 0.00000 0.00054 0.85226 - D107 2.93575 0.00094 0.00033 0.00000 0.00033 2.93608 - D108 -1.23690 0.00065 0.00028 0.00000 0.00028 -1.23662 - D109 -1.23326 -0.00106 0.00039 0.00000 0.00039 -1.23287 - D110 0.85076 0.00021 0.00018 0.00000 0.00018 0.85095 - D111 2.96130 -0.00008 0.00013 0.00000 0.00013 2.96143 - D112 2.94041 -0.00112 0.00036 0.00000 0.00036 2.94076 - D113 -1.25875 0.00015 0.00015 0.00000 0.00015 -1.25860 - D114 0.85179 -0.00014 0.00010 0.00000 0.00010 0.85189 - D115 -0.70913 0.00321 0.00190 0.00000 0.00190 -0.70724 - D116 1.41855 -0.00337 -0.00084 0.00000 -0.00084 1.41771 - D117 -2.78948 -0.00823 -0.00045 0.00000 -0.00045 -2.78993 - D118 2.88850 0.00888 0.00297 0.00000 0.00297 2.89147 - D119 -1.26700 0.00229 0.00023 0.00000 0.00023 -1.26677 - D120 0.80815 -0.00257 0.00063 0.00000 0.00063 0.80878 - D121 2.57645 0.00408 -0.00034 0.00000 -0.00034 2.57611 - D122 -1.59564 0.00425 -0.00003 0.00000 -0.00003 -1.59568 - D123 0.49234 0.00328 -0.00037 0.00000 -0.00037 0.49197 - D124 -1.10541 -0.00331 -0.00022 0.00000 -0.00022 -1.10563 - D125 1.00569 -0.00314 0.00008 0.00000 0.00009 1.00577 - D126 3.09367 -0.00410 -0.00025 0.00000 -0.00025 3.09342 - D127 -0.57320 0.00665 -0.00269 0.00000 -0.00269 -0.57589 - D128 -2.67366 0.01170 -0.00093 0.00000 -0.00093 -2.67459 - D129 1.54553 0.03408 -0.00195 0.00000 -0.00195 1.54358 - D130 3.01319 0.00175 -0.00188 0.00000 -0.00188 3.01131 - D131 0.91273 0.00681 -0.00013 0.00000 -0.00013 0.91261 - D132 -1.15127 0.02919 -0.00114 0.00000 -0.00114 -1.15241 - D133 2.55614 0.00251 0.00133 0.00000 0.00133 2.55748 - D134 -1.61839 -0.01152 -0.00004 0.00000 -0.00004 -1.61843 - D135 0.47178 -0.01477 0.00162 0.00000 0.00162 0.47340 - D136 -1.09025 0.01321 -0.00003 0.00000 -0.00003 -1.09028 - D137 1.01840 -0.00082 -0.00140 0.00000 -0.00140 1.01700 - D138 3.10857 -0.00407 0.00026 0.00000 0.00026 3.10883 - D139 0.81989 -0.01693 0.00033 0.00000 0.00033 0.82022 - D140 2.92538 -0.01739 -0.00116 0.00000 -0.00116 2.92422 - D141 -1.24823 -0.01741 -0.00178 0.00000 -0.00178 -1.25001 - D142 -1.27172 -0.00527 0.00182 0.00000 0.00182 -1.26989 - D143 0.83377 -0.00573 0.00033 0.00000 0.00033 0.83410 - D144 2.94335 -0.00575 -0.00029 0.00000 -0.00029 2.94306 - D145 2.90611 -0.00122 0.00214 0.00000 0.00214 2.90825 - D146 -1.27159 -0.00168 0.00065 0.00000 0.00065 -1.27094 - D147 0.83799 -0.00170 0.00003 0.00000 0.00003 0.83801 - Item Value Threshold Converged? - Maximum Force 0.070221 0.000015 NO - RMS Force 0.012047 0.000010 NO - Maximum Displacement 0.032578 0.000060 NO - RMS Displacement 0.006700 0.000040 NO - Predicted change in Energy=-1.881234D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 01:03:37 2022, MaxMem= 6039797760 cpu: 8.3 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.365490 42.096094 23.445878 - 2 8 0 37.087324 43.728611 23.178300 - 3 8 0 39.552225 43.668886 24.120803 - 4 6 0 37.748845 44.985202 23.339086 - 5 6 0 38.800461 44.846957 24.408595 - 6 6 0 35.967086 43.800439 22.288673 - 7 6 0 40.783367 43.595673 24.844479 - 8 1 0 38.213823 45.266822 22.363344 - 9 1 0 37.021285 45.746066 23.629935 - 10 1 0 39.458086 45.718467 24.388364 - 11 1 0 38.359519 44.761337 25.406946 - 12 1 0 36.320326 44.114163 21.316884 - 13 1 0 35.513847 42.813959 22.234664 - 14 1 0 35.246200 44.526992 22.665446 - 15 1 0 41.257321 42.655620 24.574443 - 16 1 0 41.423149 44.432224 24.560121 - 17 1 0 40.596267 43.622035 25.920554 - 18 8 0 39.689839 40.627076 24.160960 - 19 8 0 37.536044 41.596411 25.307038 - 20 6 0 39.212484 39.926149 25.313567 - 21 6 0 38.448115 40.906252 26.162702 - 22 6 0 40.653276 39.873768 23.420483 - 23 6 0 36.518870 42.307990 26.019505 - 24 1 0 38.574687 39.098878 24.988379 - 25 1 0 40.055667 39.524774 25.880025 - 26 1 0 37.896146 40.368970 26.936929 - 27 1 0 39.113034 41.632766 26.638485 - 28 1 0 41.541866 39.713319 24.033611 - 29 1 0 40.229430 38.909597 23.128298 - 30 1 0 40.910413 40.451413 22.536780 - 31 1 0 36.969959 43.063030 26.668132 - 32 1 0 35.880734 42.788474 25.283347 - 33 1 0 35.936442 41.607864 26.618999 - 34 8 0 37.139842 40.783539 22.393871 - 35 8 0 39.202621 42.163800 21.530920 - 36 6 0 37.739595 40.334682 21.167360 - 37 6 0 38.439418 41.515978 20.522116 - 38 6 0 36.187017 39.861336 22.930338 - 39 6 0 40.040376 43.189647 21.016417 - 40 1 0 38.435661 39.521623 21.394007 - 41 1 0 36.967907 39.958806 20.493251 - 42 1 0 39.086247 41.172636 19.712119 - 43 1 0 37.729153 42.250199 20.110189 - 44 1 0 35.354699 39.754897 22.234483 - 45 1 0 36.654348 38.889777 23.101117 - 46 1 0 35.835724 40.272149 23.872562 - 47 1 0 40.768307 42.758931 20.327402 - 48 1 0 39.418273 43.919256 20.504052 - 49 1 0 40.553781 43.644371 21.860843 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.090554 0.000000 - 3 O 2.082676 2.639624 0.000000 - 4 C 2.956112 1.429155 2.365576 0.000000 - 5 C 2.946739 2.387291 1.426824 1.506272 0.000000 - 6 C 3.161686 1.432317 4.028304 2.383631 3.690160 - 7 C 3.170324 4.056422 1.429957 3.661327 2.384874 - 8 H 3.353863 2.073463 2.726424 1.116954 2.168751 - 9 H 3.893977 2.068444 3.310783 1.092177 2.140134 - 10 H 3.899184 3.323295 2.069114 2.135454 1.091975 - 11 H 3.308980 2.766200 2.066437 2.167737 1.094745 - 12 H 3.576019 2.049832 4.301792 2.624629 4.030724 - 13 H 3.180289 2.050090 4.538383 3.305944 4.434060 - 14 H 4.030919 2.071273 4.625610 2.631916 3.971613 - 15 H 3.154269 4.526521 2.034661 4.388902 3.296305 - 16 H 4.006036 4.604767 2.067859 3.911166 2.659597 - 17 H 3.664545 4.454660 2.081183 4.077992 2.647901 - 18 O 2.103154 4.166319 3.045185 4.841094 4.319689 - 19 O 2.097994 3.046169 3.125267 3.924541 3.601666 - 20 C 2.985686 4.851224 3.942865 5.624484 5.020268 - 21 C 2.967101 4.327137 3.608401 5.009952 4.327840 - 22 C 3.189568 5.256850 4.013188 5.879549 5.398324 - 23 C 3.174659 3.227033 3.828622 3.983082 3.774525 - 24 H 3.377332 5.188743 4.753234 6.168548 5.781655 - 25 H 3.923450 5.812282 4.530119 6.449347 5.662710 - 26 H 3.923095 5.105748 4.643555 5.854551 5.221363 - 27 H 3.311531 4.524262 3.267628 4.897538 3.924429 - 28 H 4.014027 6.057810 4.428632 6.531624 5.831823 - 29 H 3.705252 5.753106 4.908615 6.565874 6.239660 - 30 H 3.163553 5.076178 3.834832 5.585199 5.222681 - 31 H 3.642169 3.554672 3.677505 3.922238 3.411545 - 32 H 3.166969 2.602102 3.950504 3.477873 3.677954 - 33 H 4.025834 4.202440 4.854140 5.044704 4.855946 - 34 O 2.081281 3.048202 4.138492 4.349516 4.829921 - 35 O 2.091037 3.104348 3.015792 3.652839 3.955007 - 36 C 2.947195 3.998511 4.808885 5.132623 5.656118 - 37 C 2.981675 3.712037 4.338652 4.521916 5.131325 - 38 C 3.163173 3.978423 5.219125 5.372186 5.819944 - 39 C 3.146964 3.699289 3.178864 3.724234 3.973781 - 40 H 3.292870 4.764500 5.087428 5.840012 6.130253 - 41 H 3.903747 4.629814 5.796769 5.828661 6.525503 - 42 H 3.913211 4.747958 5.087720 5.429474 5.969857 - 43 H 3.399337 3.465682 4.628314 4.231595 5.134894 - 44 H 4.001692 4.436573 6.041253 5.857318 6.521435 - 45 H 3.650662 4.858780 5.681315 6.197480 6.465547 - 46 H 3.147785 3.741073 5.041014 5.114440 5.477761 - 47 H 3.992214 4.755790 4.086168 4.810787 4.988828 - 48 H 3.617543 3.552643 3.627881 3.458417 4.060515 - 49 H 3.114180 3.709328 2.472071 3.442483 3.318341 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456248 0.000000 - 8 H 2.683967 3.943517 0.000000 - 9 H 2.587622 4.500285 1.804459 0.000000 - 10 H 4.502734 2.543750 2.419273 2.552249 0.000000 - 11 H 4.046071 2.747760 3.088731 2.432761 1.777767 - 12 H 1.080544 5.712398 2.451332 2.916275 4.674754 - 13 H 1.086962 5.932121 3.650064 3.580001 5.350852 - 14 H 1.090648 6.022936 3.073337 2.359515 4.704045 - 15 H 5.875538 1.086854 4.579325 5.327940 3.557092 - 16 H 5.943674 1.090870 3.977708 4.686985 2.354866 - 17 H 5.886571 1.092538 4.586405 4.747520 2.835153 - 18 O 5.237803 3.236598 5.190114 5.797173 5.101733 - 19 O 4.053381 3.841369 4.753592 4.505251 4.639995 - 20 C 5.890052 4.019095 6.182550 6.442623 5.870882 - 21 C 5.435065 3.797908 5.788315 5.645755 5.227402 - 22 C 6.217726 3.987137 6.012778 6.907902 6.043655 - 23 C 4.055980 4.607032 4.999506 4.216969 4.788628 - 24 H 6.016034 5.012000 6.713014 6.960139 6.705174 - 25 H 6.920667 4.263112 6.980728 7.278383 6.398749 - 26 H 6.091186 4.808951 6.708767 6.372971 6.127965 - 27 H 5.789358 3.140299 5.682586 5.508723 4.677078 - 28 H 7.129343 4.038007 6.686334 7.549347 6.366301 - 29 H 6.541628 5.021099 6.712834 7.568431 6.967313 - 30 H 5.976121 3.902305 5.521761 6.659854 5.768836 - 31 H 4.552932 4.260458 4.993506 4.053635 4.294119 - 32 H 3.162215 4.987985 4.484633 3.575189 4.709915 - 33 H 4.853870 5.531093 6.056817 5.218822 5.854465 - 34 O 3.238535 5.214293 4.610227 5.115524 5.805667 - 35 O 3.704250 3.940646 3.361458 4.690066 4.567921 - 36 C 4.051001 5.780987 5.097183 5.988600 6.504861 - 37 C 3.801567 5.338731 4.184477 5.437213 5.800558 - 38 C 3.997079 6.223796 5.800750 5.984604 6.865254 - 39 C 4.310846 3.920580 3.076551 4.741378 4.254882 - 40 H 5.020215 5.832269 5.830620 6.763395 6.957901 - 41 H 4.356986 6.835036 5.764077 6.582857 7.385566 - 42 H 4.824224 5.923887 4.955045 6.366287 6.532236 - 43 H 3.202173 5.792411 3.796264 5.011065 5.772423 - 44 H 4.091988 7.143814 6.210677 6.373296 7.552559 - 45 H 5.024639 6.498736 6.606283 6.886435 7.493261 - 46 H 3.869728 6.039007 5.734095 5.606085 6.561245 - 47 H 5.289900 4.593947 4.118248 5.819783 5.192971 - 48 H 3.887117 4.561523 2.592991 4.342111 4.280961 - 49 H 4.609248 2.992852 2.891411 4.474967 3.448302 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.615815 0.000000 - 13 H 4.685457 1.784170 0.000000 - 14 H 4.154936 1.772793 1.786530 0.000000 - 15 H 3.677549 6.092040 6.203800 6.578744 0.000000 - 16 H 3.195506 6.054631 6.553349 6.461693 1.784384 - 17 H 2.562196 6.302352 6.330069 6.327551 1.784087 - 18 O 4.518224 5.621580 5.092345 6.098510 2.596720 - 19 O 3.271827 4.872204 3.874427 4.561764 3.937832 - 20 C 4.910734 6.471284 5.612397 6.626590 3.489652 - 21 C 3.929465 6.188710 5.261061 5.965972 3.670762 - 22 C 5.752885 6.417206 6.038594 7.173496 3.071675 - 23 C 3.127639 5.041460 3.948555 4.218218 4.966081 - 24 H 5.681983 6.611739 5.545584 6.777850 4.474179 - 25 H 5.524701 7.472451 6.688462 7.647658 3.598710 - 26 H 4.674233 6.935026 5.810733 6.523567 4.701872 - 27 H 3.445640 6.501999 5.808873 6.254118 3.147136 - 28 H 6.123387 7.349321 7.013358 8.042309 3.005095 - 29 H 6.552226 6.756466 6.187031 7.523426 4.144946 - 30 H 5.772379 5.997731 5.898799 6.979270 3.021745 - 31 H 2.530951 5.492064 4.673108 4.597393 4.788631 - 32 H 3.170464 4.205178 3.070785 3.206007 5.424747 - 33 H 4.157494 5.877187 4.566798 4.962693 5.795666 - 34 O 5.137033 3.595075 2.606111 4.203935 5.021276 - 35 O 4.741476 3.486740 3.811171 4.746061 3.704957 - 36 C 6.160655 4.039946 3.498558 5.102622 5.419351 - 37 C 5.865178 3.445689 3.629951 4.884334 5.065640 - 38 C 5.904520 4.550554 3.107266 4.766933 6.018229 - 39 C 4.957039 3.844968 4.702631 5.243273 3.798116 - 40 H 6.600309 5.056877 4.481426 6.069838 5.281938 - 41 H 7.010370 4.285407 3.646739 5.343316 6.505997 - 42 H 6.770374 4.344901 4.671105 5.892351 5.527657 - 43 H 5.895660 2.629689 3.120705 4.228259 5.704550 - 44 H 6.645142 4.558248 3.063199 4.792744 6.980727 - 45 H 6.534499 5.530757 4.177402 5.826739 6.126958 - 46 H 5.373703 4.639763 3.040906 4.461878 5.963831 - 47 H 5.967718 4.753973 5.590173 6.251892 4.276350 - 48 H 5.086102 3.208731 4.411490 4.737843 4.641870 - 49 H 4.317088 4.294035 5.121549 5.440296 2.972578 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786314 0.000000 - 18 O 4.200338 3.589925 0.000000 - 19 O 4.869220 3.720823 2.625250 0.000000 - 20 C 5.075375 3.992851 1.430968 2.366488 0.000000 - 21 C 4.883807 3.471119 2.372086 1.428410 1.505288 - 22 C 4.761407 4.505897 1.429682 4.030350 2.379579 - 23 C 5.540227 4.285052 4.041622 1.431292 3.664297 - 24 H 6.061495 5.041298 2.064843 2.723599 1.094034 - 25 H 5.262625 4.132970 2.074630 3.311872 1.092216 - 26 H 5.882091 4.348115 3.315111 2.071915 2.136384 - 27 H 4.182487 2.583137 2.735370 2.064213 2.162831 - 28 H 4.749670 4.442158 2.069100 4.605895 2.666385 - 29 H 5.828764 5.489839 2.075400 4.384086 2.615905 - 30 H 4.494849 4.647737 2.039269 4.513504 3.296879 - 31 H 5.113639 3.744525 4.429168 2.079423 4.087026 - 32 H 5.826091 4.830850 4.521137 2.040007 4.392536 - 33 H 6.505377 5.124322 4.592591 2.068840 3.907015 - 34 O 6.029284 5.695738 3.106376 3.050291 3.681791 - 35 O 4.387773 4.830899 3.084803 4.166350 4.394951 - 36 C 6.470645 6.446714 3.584771 4.332474 4.418974 - 37 C 5.806258 6.183091 3.949036 4.870116 5.107170 - 38 C 7.139067 6.521176 3.790851 3.237137 3.851938 - 39 C 4.001737 4.954446 4.071583 5.217232 5.459058 - 40 H 6.562268 6.478520 3.232803 4.519498 4.016223 - 41 H 7.509999 7.485978 4.616014 5.116353 5.317390 - 42 H 6.291991 6.842834 4.522626 5.821154 5.739851 - 43 H 6.181321 6.622886 4.784094 5.241370 5.888686 - 44 H 8.007001 7.484378 4.823427 4.194047 4.938885 - 45 H 7.455795 6.773641 3.654543 3.601297 3.537381 - 46 H 6.999877 6.170801 3.881153 2.588914 3.687644 - 47 H 4.598330 5.661970 4.517086 6.049442 5.941976 - 48 H 4.553500 5.551082 4.927999 5.657479 6.254494 - 49 H 2.943232 4.059995 3.891144 5.017682 5.248386 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667223 0.000000 - 23 C 2.389009 5.456525 0.000000 - 24 H 2.159087 2.716484 3.948165 0.000000 - 25 H 2.138366 2.555051 4.502742 1.780372 0.000000 - 26 H 1.092139 4.495818 2.549188 2.422890 2.548184 - 27 H 1.093759 3.977682 2.751137 3.071361 2.430524 - 28 H 3.940484 1.091450 5.992210 3.176991 2.377727 - 29 H 4.045655 1.092998 5.803138 2.496778 2.825002 - 30 H 4.406484 1.086611 5.904397 3.646272 3.573030 - 31 H 2.663099 5.855377 1.092833 4.594695 4.760458 - 32 H 3.302646 5.894314 1.086283 4.577937 5.332713 - 33 H 2.647445 5.957023 1.090318 3.989269 4.674758 - 34 O 3.991331 3.771715 3.981805 3.410034 4.715909 - 35 O 4.858407 3.304405 5.231702 4.662839 5.158184 - 36 C 5.077612 3.711946 5.378422 4.101801 5.313130 - 37 C 5.673452 3.999819 5.876825 5.080174 5.940063 - 38 C 4.080758 4.493091 3.954642 3.243121 4.876513 - 39 C 5.850935 4.141283 6.181360 5.887199 6.089845 - 40 H 4.965663 3.024637 5.730023 3.621816 4.769569 - 41 H 5.935600 4.707215 6.021609 4.850504 6.224145 - 42 H 6.487542 4.230201 6.903880 5.692195 6.457422 - 43 H 6.241475 5.015572 6.032257 5.868772 6.792026 - 44 H 5.130862 5.430989 4.711684 4.287496 5.953321 - 45 H 4.081308 4.130576 4.496613 2.700589 4.437851 - 46 H 3.531489 4.855089 3.036561 3.181749 4.732483 - 47 H 6.547247 4.231376 7.117661 6.319229 6.465234 - 48 H 6.483805 5.137780 6.436065 6.637535 6.972721 - 49 H 5.516985 4.081644 5.946502 5.861723 5.776939 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779625 0.000000 - 28 H 4.706422 4.045846 0.000000 - 29 H 4.698899 4.580764 1.785511 0.000000 - 30 H 5.334221 4.631431 1.784382 1.786289 0.000000 - 31 H 2.861474 2.576685 6.250088 6.356539 6.278200 - 32 H 3.556715 3.690505 6.562533 6.212977 6.188954 - 33 H 2.340166 3.176749 6.457113 6.155923 6.537758 - 34 O 4.624201 4.757249 4.817877 3.687357 3.787867 - 35 O 5.844076 5.135878 4.211934 3.767731 2.619270 - 36 C 5.771794 5.788313 4.801953 3.474971 3.455868 - 37 C 6.539159 6.154460 5.020494 4.097506 3.361247 - 38 C 4.385383 5.044789 5.469326 4.157655 4.776353 - 39 C 6.899739 5.906902 4.841775 4.776464 3.250598 - 40 H 5.633210 5.693884 4.080781 2.569037 2.880075 - 41 H 6.523101 6.720686 5.789259 4.322251 4.467888 - 42 H 7.366145 6.941685 5.180248 4.254233 3.438961 - 43 H 7.083169 6.701865 6.030405 5.149757 4.386843 - 44 H 5.380431 6.086601 6.443573 5.027568 5.607359 - 45 H 4.294593 5.107064 5.043372 3.575240 4.568509 - 46 H 3.693922 4.499152 5.735703 4.659950 5.250611 - 47 H 7.592567 6.621023 4.859026 4.790906 3.197841 - 48 H 7.503553 6.553815 5.887049 5.713260 4.287704 - 49 H 6.599843 5.380351 4.598956 4.912203 3.283148 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783094 0.000000 - 33 H 1.785519 1.783511 0.000000 - 34 O 4.847086 3.735530 4.469831 0.000000 - 35 O 5.673125 5.050333 6.071700 2.627711 0.000000 - 36 C 6.188273 5.139826 5.881558 1.437187 2.370294 - 37 C 6.505859 5.552966 6.591306 2.393498 1.421210 - 38 C 4.983467 3.768102 4.088933 1.430429 4.043956 - 39 C 6.433147 5.972458 7.122727 4.012460 1.420883 - 40 H 6.519681 5.685678 6.156220 2.066714 2.754645 - 41 H 6.911249 5.668684 6.427138 2.078967 3.306464 - 42 H 7.512548 6.627580 7.603663 3.336418 2.074605 - 43 H 6.651592 5.519778 6.781667 2.777334 2.048671 - 44 H 5.762817 4.332998 4.795404 2.066456 4.593944 - 45 H 5.499023 4.534363 4.503209 2.078999 4.436039 - 46 H 4.109832 2.885174 3.055683 2.036852 4.516373 - 47 H 7.397620 6.960649 8.015988 4.619332 2.062524 - 48 H 6.687544 6.052645 7.406636 4.312238 2.045138 - 49 H 6.024265 5.855208 6.935937 4.485918 2.031396 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.517087 0.000000 - 38 C 2.396382 3.689266 0.000000 - 39 C 3.669768 2.368241 5.439588 0.000000 - 40 H 1.094048 2.176616 2.744470 4.021452 0.000000 - 41 H 1.091425 2.142653 2.560993 4.489109 1.776737 - 42 H 2.152525 1.091955 4.525701 2.584548 2.444964 - 43 H 2.187904 1.101473 4.004758 2.654348 3.097171 - 44 H 2.676309 3.943234 1.090091 5.936056 3.202053 - 45 H 2.646683 4.090801 1.091555 5.856624 2.546867 - 46 H 3.308588 4.421744 1.086260 5.860756 3.669632 - 47 H 3.969333 2.646992 6.013281 1.090936 4.130259 - 48 H 4.013367 2.595040 5.726656 1.087135 4.593117 - 49 H 4.399387 3.285236 5.875695 1.087848 4.658478 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563379 0.000000 - 43 H 2.444732 1.778006 0.000000 - 44 H 2.382416 4.721943 4.046873 0.000000 - 45 H 2.835861 4.755090 4.625288 1.785658 0.000000 - 46 H 3.577676 5.355937 4.653300 1.783883 1.782197 - 47 H 4.723478 2.392536 3.089085 6.478296 6.291940 - 48 H 4.657207 2.877728 2.407074 6.070330 6.299182 - 49 H 5.320920 3.588892 3.603752 6.503696 6.272960 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.563735 0.000000 - 48 H 6.122329 1.788897 0.000000 - 49 H 6.138319 1.783667 1.790481 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3669037 0.3646323 0.3195859 - Leave Link 202 at Thu May 19 01:03:37 2022, MaxMem= 6039797760 cpu: 0.2 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.4211038138 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2878 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.20D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 6.85% - GePol: Cavity surface area = 367.389 Ang**2 - GePol: Cavity volume = 455.768 Ang**3 - Leave Link 301 at Thu May 19 01:03:37 2022, MaxMem= 6039797760 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51033 LenP2D= 108409. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 01:03:39 2022, MaxMem= 6039797760 cpu: 37.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 01:03:39 2022, MaxMem= 6039797760 cpu: 6.8 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= -0.005646 0.004394 0.001700 - Rot= 1.000000 -0.000008 -0.000021 0.000025 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.018556 -0.015313 -0.003927 - Rot= 1.000000 0.000034 0.000067 -0.000085 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.50D-01 - Max alpha theta= 0.699 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 01:03:40 2022, MaxMem= 6039797760 cpu: 39.3 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24848652. - Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-14 for 691. - Iteration 1 A*A^-1 deviation from orthogonality is 8.40D-14 for 691 451. - Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-14 for 451. - Iteration 1 A^-1*A deviation from orthogonality is 8.33D-11 for 2532 2174. - E= -1126.63231908683 - DIIS: error= 8.61D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63231908683 IErMin= 1 ErrMin= 8.61D-04 - ErrMax= 8.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-04 BMatP= 8.28D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 34.498 Goal= None Shift= 0.000 - RMSDP=1.98D-04 MaxDP=1.05D-02 OVMax= 8.40D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.98D-04 CP: 1.00D+00 - E= -1126.63357053174 Delta-E= -0.001251444903 Rises=F Damp=F - DIIS: error= 4.86D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63357053174 IErMin= 2 ErrMin= 4.86D-04 - ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 8.28D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 - Coeff-Com: 0.280D+00 0.720D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.279D+00 0.721D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=2.44D-05 MaxDP=1.26D-03 DE=-1.25D-03 OVMax= 2.16D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.39D-05 CP: 1.00D+00 9.77D-01 - E= -1126.63372982664 Delta-E= -0.000159294899 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63372982664 IErMin= 3 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.82D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: 0.372D-01 0.211D+00 0.752D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.371D-01 0.211D+00 0.752D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=5.43D-04 DE=-1.59D-04 OVMax= 9.37D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 7.62D-06 CP: 1.00D+00 1.01D+00 1.17D+00 - E= -1126.63374515192 Delta-E= -0.000015325281 Rises=F Damp=F - DIIS: error= 6.78D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63374515192 IErMin= 4 ErrMin= 6.78D-05 - ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 1.94D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-01-0.872D-02 0.325D+00 0.703D+00 - Coeff: -0.199D-01-0.872D-02 0.325D+00 0.703D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=5.17D-06 MaxDP=3.44D-04 DE=-1.53D-05 OVMax= 5.09D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.63D-06 CP: 1.00D+00 1.02D+00 1.31D+00 1.23D+00 - E= -1126.63374949383 Delta-E= -0.000004341915 Rises=F Damp=F - DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63374949383 IErMin= 5 ErrMin= 1.20D-05 - ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 5.04D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.471D-02-0.182D-01-0.412D-01 0.899D-01 0.974D+00 - Coeff: -0.471D-02-0.182D-01-0.412D-01 0.899D-01 0.974D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=2.68D-06 MaxDP=1.99D-04 DE=-4.34D-06 OVMax= 2.77D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 8.72D-07 CP: 1.00D+00 1.03D+00 1.38D+00 1.44D+00 1.41D+00 - E= -1126.63374985864 Delta-E= -0.000000364813 Rises=F Damp=F - DIIS: error= 3.11D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63374985864 IErMin= 6 ErrMin= 3.11D-06 - ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 2.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.275D-03-0.402D-02-0.360D-01-0.307D-01 0.259D+00 0.811D+00 - Coeff: 0.275D-03-0.402D-02-0.360D-01-0.307D-01 0.259D+00 0.811D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=7.80D-07 MaxDP=6.58D-05 DE=-3.65D-07 OVMax= 7.30D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.27D-07 CP: 1.00D+00 1.03D+00 1.39D+00 1.50D+00 1.57D+00 - CP: 1.29D+00 - E= -1126.63374989480 Delta-E= -0.000000036157 Rises=F Damp=F - DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63374989480 IErMin= 7 ErrMin= 1.01D-06 - ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.386D-03 0.475D-03-0.170D-02-0.107D-01-0.457D-01 0.136D+00 - Coeff-Com: 0.921D+00 - Coeff: 0.386D-03 0.475D-03-0.170D-02-0.107D-01-0.457D-01 0.136D+00 - Coeff: 0.921D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=2.69D-07 MaxDP=2.07D-05 DE=-3.62D-08 OVMax= 2.99D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.34D-08 CP: 1.00D+00 1.02D+00 1.39D+00 1.52D+00 1.62D+00 - CP: 1.46D+00 1.17D+00 - E= -1126.63374989787 Delta-E= -0.000000003065 Rises=F Damp=F - DIIS: error= 4.13D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63374989787 IErMin= 8 ErrMin= 4.13D-07 - ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 1.68D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-03 0.408D-03 0.192D-02-0.173D-02-0.366D-01-0.923D-02 - Coeff-Com: 0.353D+00 0.692D+00 - Coeff: 0.122D-03 0.408D-03 0.192D-02-0.173D-02-0.366D-01-0.923D-02 - Coeff: 0.353D+00 0.692D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=5.79D-08 MaxDP=4.01D-06 DE=-3.06D-09 OVMax= 7.32D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.75D-08 CP: 1.00D+00 1.02D+00 1.39D+00 1.52D+00 1.63D+00 - CP: 1.49D+00 1.25D+00 1.07D+00 - E= -1126.63374989820 Delta-E= -0.000000000337 Rises=F Damp=F - DIIS: error= 1.37D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63374989820 IErMin= 9 ErrMin= 1.37D-07 - ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 3.30D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.705D-05 0.823D-04 0.920D-03 0.786D-03-0.798D-02-0.232D-01 - Coeff-Com: 0.603D-02 0.253D+00 0.771D+00 - Coeff: -0.705D-05 0.823D-04 0.920D-03 0.786D-03-0.798D-02-0.232D-01 - Coeff: 0.603D-02 0.253D+00 0.771D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=2.05D-08 MaxDP=1.33D-06 DE=-3.37D-10 OVMax= 3.14D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 5.76D-09 CP: 1.00D+00 1.02D+00 1.39D+00 1.52D+00 1.64D+00 - CP: 1.51D+00 1.28D+00 1.20D+00 1.13D+00 - E= -1126.63374989826 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 3.07D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63374989826 IErMin=10 ErrMin= 3.07D-08 - ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 3.72D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.135D-04-0.181D-04 0.667D-04 0.394D-03 0.138D-02-0.480D-02 - Coeff-Com: -0.319D-01-0.107D-01 0.156D+00 0.890D+00 - Coeff: -0.135D-04-0.181D-04 0.667D-04 0.394D-03 0.138D-02-0.480D-02 - Coeff: -0.319D-01-0.107D-01 0.156D+00 0.890D+00 - Gap= 0.488 Goal= None Shift= 0.000 - RMSDP=5.14D-09 MaxDP=3.89D-07 DE=-5.50D-11 OVMax= 1.03D-06 - - Error on total polarization charges = -0.01000 - SCF Done: E(RwB97X) = -1126.63374990 A.U. after 10 cycles - NFock= 10 Conv=0.51D-08 -V/T= 2.0042 - KE= 1.121918291914D+03 PE=-6.688717830230D+03 EE= 2.396744684605D+03 - Leave Link 502 at Thu May 19 01:10:41 2022, MaxMem= 6039797760 cpu: 11715.1 elap: 420.4 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51033 LenP2D= 108409. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 01:10:46 2022, MaxMem= 6039797760 cpu: 134.1 elap: 4.8 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 01:10:46 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 01:14:01 2022, MaxMem= 6039797760 cpu: 5471.0 elap: 195.7 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45109595D+02 1.58975969D+02 8.88345037D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000019627 -0.003085197 0.003049833 - 2 8 0.001052276 -0.002220150 0.002903033 - 3 8 -0.000807684 -0.000764046 0.000663962 - 4 6 0.003704230 0.004755600 -0.011412326 - 5 6 -0.001089538 0.000435749 -0.000311621 - 6 6 0.000113174 0.000903605 0.008067670 - 7 6 0.001674770 -0.000998937 0.000843691 - 8 1 -0.011789252 -0.001539289 0.010006144 - 9 1 0.000840363 0.000794803 -0.001174179 - 10 1 -0.000619711 0.000425379 0.000065352 - 11 1 -0.000073471 -0.000174921 -0.000333470 - 12 1 -0.165819866 1.257705546 1.516591396 - 13 1 0.001039203 -0.000484686 -0.000244060 - 14 1 -0.000316578 -0.000429197 0.000044991 - 15 1 0.000668521 -0.000140254 0.000255590 - 16 1 -0.000058907 0.000107341 0.000008557 - 17 1 -0.000454516 0.000167561 -0.000258224 - 18 8 -0.000397117 0.000388252 0.000318746 - 19 8 -0.000986639 0.000735506 -0.001621981 - 20 6 0.000393070 0.000519618 0.000812518 - 21 6 -0.000236574 -0.001080224 0.000428376 - 22 6 0.000317045 -0.000734467 -0.000388983 - 23 6 0.000398157 0.000051623 0.000492904 - 24 1 -0.000099646 -0.000175145 -0.000018043 - 25 1 -0.000128937 -0.000017351 -0.000189851 - 26 1 0.000134685 0.000087101 0.000304638 - 27 1 0.000556705 0.000309772 0.000253075 - 28 1 -0.000046968 0.000041875 -0.000379177 - 29 1 0.000464925 0.000085754 -0.000038280 - 30 1 0.000336011 0.000095894 -0.000439892 - 31 1 -0.000156235 -0.000261490 0.000074447 - 32 1 -0.000336635 0.000248668 -0.000383266 - 33 1 0.000046050 -0.000099380 0.000071032 - 34 8 0.003633520 0.001505398 -0.004936674 - 35 8 0.001399108 -0.004596388 0.006385110 - 36 6 -0.001792691 0.003319499 -0.000962561 - 37 6 -0.006928122 -0.002452526 0.001206934 - 38 6 -0.000526887 -0.000575890 -0.000033119 - 39 6 0.003963710 -0.000298229 0.001232808 - 40 1 0.000605976 0.000917273 -0.000859541 - 41 1 -0.000393127 -0.000415103 0.000263951 - 42 1 0.000523279 -0.000777916 0.000331221 - 43 1 1.097927130 0.076491970 -1.716931967 - 44 1 -0.000472351 -0.000232581 -0.000136756 - 45 1 0.000202061 -0.000305350 -0.000081061 - 46 1 -0.000215310 0.000221989 0.000595381 - 47 1 -0.000541791 0.001164185 -0.000885901 - 48 1 -0.925447440 -1.330423919 0.188684453 - 49 1 -0.000277602 0.000802676 -0.001934879 - ------------------------------------------------------------------- - Cartesian Forces: Max 1.716931967 RMS 0.270189354 - Leave Link 716 at Thu May 19 01:14:02 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 2.395410595 RMS 0.456365991 - Search for a local minimum. - Step number 40 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .45637D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 37 - ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 0 - ITU= 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.015 - Steepest descent step scaled to max of 0.05000. - Iteration 1 RMS(Cart)= 0.04483434 RMS(Int)= 0.00064806 - Iteration 2 RMS(Cart)= 0.00101983 RMS(Int)= 0.00006121 - Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006121 - ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95057 1.39020 0.00000 0.02902 0.02900 3.97958 - R2 3.93569 0.22937 0.00000 0.00479 0.00484 3.94053 - R3 3.97438 0.05939 0.00000 0.00124 0.00124 3.97562 - R4 3.96463 -0.04407 0.00000 -0.00092 -0.00092 3.96371 - R5 3.93305 0.51930 0.00000 0.01084 0.01088 3.94393 - R6 3.95149 0.80578 0.00000 0.01682 0.01688 3.96836 - R7 2.70071 -0.09895 0.00000 -0.00207 -0.00210 2.69861 - R8 2.70669 -0.69381 0.00000 -0.01448 -0.01448 2.69220 - R9 2.69631 -0.29598 0.00000 -0.00618 -0.00613 2.69018 - R10 2.70223 -0.05100 0.00000 -0.00106 -0.00106 2.70116 - R11 2.84644 -0.64363 0.00000 -0.01343 -0.01349 2.83295 - R12 2.11074 -0.00619 0.00000 -0.00013 -0.00013 2.11061 - R13 2.06392 0.00320 0.00000 0.00007 0.00007 2.06398 - R14 2.06353 -0.00566 0.00000 -0.00012 -0.00012 2.06342 - R15 2.06877 -0.00542 0.00000 -0.00011 -0.00011 2.06865 - R16 2.04193 -1.04478 0.00000 -0.02181 -0.02181 2.02012 - R17 2.05406 0.02295 0.00000 0.00048 0.00048 2.05454 - R18 2.06103 -0.01647 0.00000 -0.00034 -0.00034 2.06068 - R19 2.05386 -0.02558 0.00000 -0.00053 -0.00053 2.05332 - R20 2.06145 0.00901 0.00000 0.00019 0.00019 2.06163 - R21 2.06460 0.00307 0.00000 0.00006 0.00006 2.06466 - R22 2.70414 0.06764 0.00000 0.00141 0.00141 2.70555 - R23 2.70171 -0.03345 0.00000 -0.00070 -0.00070 2.70101 - R24 2.69930 -0.03022 0.00000 -0.00063 -0.00064 2.69867 - R25 2.70475 0.02048 0.00000 0.00043 0.00043 2.70518 - R26 2.84458 -0.03677 0.00000 -0.00077 -0.00076 2.84383 - R27 2.06742 -0.02006 0.00000 -0.00042 -0.00042 2.06701 - R28 2.06399 0.00708 0.00000 0.00015 0.00015 2.06414 - R29 2.06384 -0.00144 0.00000 -0.00003 -0.00003 2.06381 - R30 2.06691 0.01265 0.00000 0.00026 0.00026 2.06717 - R31 2.06254 0.02061 0.00000 0.00043 0.00043 2.06297 - R32 2.06547 -0.02338 0.00000 -0.00049 -0.00049 2.06498 - R33 2.05340 -0.00578 0.00000 -0.00012 -0.00012 2.05328 - R34 2.06516 -0.00715 0.00000 -0.00015 -0.00015 2.06501 - R35 2.05278 0.01351 0.00000 0.00028 0.00028 2.05306 - R36 2.06040 -0.00058 0.00000 -0.00001 -0.00001 2.06039 - R37 2.71589 0.68373 0.00000 0.01427 0.01425 2.73014 - R38 2.70312 0.00907 0.00000 0.00019 0.00019 2.70331 - R39 2.68570 -0.05376 0.00000 -0.00112 -0.00113 2.68457 - R40 2.68508 -1.57575 0.00000 -0.03289 -0.03289 2.65219 - R41 2.86688 0.09390 0.00000 0.00196 0.00186 2.86873 - R42 2.06745 0.02574 0.00000 0.00054 0.00054 2.06799 - R43 2.06249 -0.01219 0.00000 -0.00025 -0.00025 2.06224 - R44 2.06350 0.01117 0.00000 0.00023 0.00023 2.06373 - R45 2.08148 -0.03609 0.00000 -0.00075 -0.00075 2.08073 - R46 2.05997 -0.01287 0.00000 -0.00027 -0.00027 2.05970 - R47 2.06274 0.02237 0.00000 0.00047 0.00047 2.06321 - R48 2.05273 -0.00652 0.00000 -0.00014 -0.00014 2.05260 - R49 2.06157 0.00258 0.00000 0.00005 0.00005 2.06162 - R50 2.05439 -0.45568 0.00000 -0.00951 -0.00951 2.04487 - R51 2.05574 -0.00188 0.00000 -0.00004 -0.00004 2.05570 - A1 1.36958 -0.35822 0.00000 -0.00748 -0.00754 1.36204 - A2 1.62864 -0.89576 0.00000 -0.01870 -0.01868 1.60997 - A3 1.63858 1.01467 0.00000 0.02118 0.02128 1.65985 - A4 1.67324 1.59336 0.00000 0.03326 0.03325 1.70649 - A5 1.62932 -0.30591 0.00000 -0.00639 -0.00637 1.62295 - A6 1.68872 -0.21773 0.00000 -0.00454 -0.00459 1.68414 - A7 1.61502 0.63640 0.00000 0.01328 0.01328 1.62829 - A8 1.34998 0.03583 0.00000 0.00075 0.00074 1.35072 - A9 1.67316 -0.19072 0.00000 -0.00398 -0.00401 1.66915 - A10 1.65278 -0.59252 0.00000 -0.01237 -0.01230 1.64048 - A11 1.63622 0.20619 0.00000 0.00430 0.00434 1.64056 - A12 1.36258 -0.61059 0.00000 -0.01275 -0.01285 1.34973 - A13 1.97057 -0.02839 0.00000 -0.00059 -0.00051 1.97006 - A14 2.21036 2.25628 0.00000 0.04710 0.04720 2.25756 - A15 1.96905 -2.00613 0.00000 -0.04187 -0.04194 1.92711 - A16 1.96998 0.25521 0.00000 0.00533 0.00535 1.97532 - A17 2.23436 0.20279 0.00000 0.00423 0.00423 2.23859 - A18 1.97558 -0.51481 0.00000 -0.01075 -0.01077 1.96481 - A19 1.89900 0.00788 0.00000 0.00016 0.00011 1.89912 - A20 1.89241 -0.14997 0.00000 -0.00313 -0.00313 1.88928 - A21 1.91149 0.11148 0.00000 0.00233 0.00235 1.91385 - A22 1.93133 0.30710 0.00000 0.00641 0.00639 1.93772 - A23 1.91764 -0.26645 0.00000 -0.00556 -0.00551 1.91213 - A24 1.91166 -0.00800 0.00000 -0.00017 -0.00017 1.91149 - A25 1.87592 0.41764 0.00000 0.00872 0.00870 1.88462 - A26 1.91550 0.01502 0.00000 0.00031 0.00031 1.91581 - A27 1.90878 -0.23259 0.00000 -0.00485 -0.00485 1.90393 - A28 1.91139 0.04249 0.00000 0.00089 0.00087 1.91226 - A29 1.95357 -0.30287 0.00000 -0.00632 -0.00630 1.94726 - A30 1.89851 0.06411 0.00000 0.00134 0.00133 1.89985 - A31 1.89386 -0.68197 0.00000 -0.01423 -0.01427 1.87959 - A32 1.88754 0.37092 0.00000 0.00774 0.00775 1.89529 - A33 1.91325 -0.10640 0.00000 -0.00222 -0.00227 1.91097 - A34 1.93385 0.76273 0.00000 0.01592 0.01595 1.94979 - A35 1.91065 -0.36106 0.00000 -0.00754 -0.00764 1.90301 - A36 1.92425 0.00716 0.00000 0.00015 0.00014 1.92439 - A37 1.86920 0.02604 0.00000 0.00054 0.00054 1.86974 - A38 1.91109 -0.03608 0.00000 -0.00075 -0.00075 1.91033 - A39 1.92813 -0.03025 0.00000 -0.00063 -0.00063 1.92750 - A40 1.92066 0.01582 0.00000 0.00033 0.00033 1.92099 - A41 1.91799 0.01865 0.00000 0.00039 0.00039 1.91838 - A42 1.91631 0.00602 0.00000 0.00013 0.00013 1.91643 - A43 1.98880 -0.05789 0.00000 -0.00121 -0.00121 1.98760 - A44 2.23480 0.12271 0.00000 0.00256 0.00256 2.23736 - A45 1.96480 -0.04809 0.00000 -0.00100 -0.00100 1.96380 - A46 1.97583 -0.00687 0.00000 -0.00014 -0.00014 1.97569 - A47 2.21948 -0.01403 0.00000 -0.00029 -0.00030 2.21918 - A48 1.97774 0.00309 0.00000 0.00006 0.00007 1.97781 - A49 1.88056 0.01075 0.00000 0.00022 0.00022 1.88078 - A50 1.90228 0.00005 0.00000 0.00000 0.00000 1.90228 - A51 1.91795 0.00560 0.00000 0.00012 0.00012 1.91807 - A52 1.94334 0.00355 0.00000 0.00007 0.00008 1.94342 - A53 1.91635 -0.02836 0.00000 -0.00059 -0.00059 1.91576 - A54 1.90321 0.00865 0.00000 0.00018 0.00018 1.90339 - A55 1.87644 0.06617 0.00000 0.00138 0.00137 1.87782 - A56 1.91734 -0.01492 0.00000 -0.00031 -0.00031 1.91702 - A57 1.90478 -0.04306 0.00000 -0.00090 -0.00090 1.90389 - A58 1.91370 0.04063 0.00000 0.00085 0.00084 1.91454 - A59 1.94892 -0.05081 0.00000 -0.00106 -0.00105 1.94786 - A60 1.90249 0.00201 0.00000 0.00004 0.00004 1.90253 - A61 1.91255 -0.04742 0.00000 -0.00099 -0.00099 1.91156 - A62 1.91977 0.02209 0.00000 0.00046 0.00046 1.92024 - A63 1.87610 0.00022 0.00000 0.00000 0.00000 1.87610 - A64 1.91368 0.00740 0.00000 0.00015 0.00015 1.91383 - A65 1.92021 -0.00084 0.00000 -0.00002 -0.00002 1.92019 - A66 1.92123 0.01809 0.00000 0.00038 0.00038 1.92161 - A67 1.92366 0.02798 0.00000 0.00058 0.00058 1.92425 - A68 1.87554 -0.01785 0.00000 -0.00037 -0.00037 1.87517 - A69 1.91143 0.00549 0.00000 0.00011 0.00011 1.91154 - A70 1.91677 -0.00639 0.00000 -0.00013 -0.00013 1.91663 - A71 1.91538 -0.00168 0.00000 -0.00003 -0.00004 1.91534 - A72 1.92073 -0.00772 0.00000 -0.00016 -0.00016 1.92057 - A73 1.96338 -0.02278 0.00000 -0.00048 -0.00040 1.96298 - A74 2.22595 0.01848 0.00000 0.00039 0.00036 2.22630 - A75 1.97870 -0.12942 0.00000 -0.00270 -0.00276 1.97594 - A76 2.00457 1.29896 0.00000 0.02711 0.02725 2.03183 - A77 2.20313 0.51435 0.00000 0.01074 0.01079 2.21392 - A78 1.97001 -1.74006 0.00000 -0.03632 -0.03647 1.93353 - A79 1.88839 0.78574 0.00000 0.01640 0.01631 1.90471 - A80 1.89738 -0.64600 0.00000 -0.01348 -0.01340 1.88398 - A81 1.91729 0.17042 0.00000 0.00356 0.00354 1.92083 - A82 1.95335 -0.17280 0.00000 -0.00361 -0.00356 1.94980 - 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Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.359801 42.095927 23.436073 - 2 8 0 37.069986 43.744670 23.206199 - 3 8 0 39.544616 43.670029 24.119178 - 4 6 0 37.734785 44.997272 23.374523 - 5 6 0 38.797562 44.843748 24.420626 - 6 6 0 35.937316 43.893648 22.355022 - 7 6 0 40.775558 43.602148 24.842601 - 8 1 0 38.178412 45.292435 22.392939 - 9 1 0 37.015468 45.755131 23.692580 - 10 1 0 39.455698 45.714867 24.403838 - 11 1 0 38.365692 44.745917 25.421752 - 12 1 0 36.285028 44.259075 21.412510 - 13 1 0 35.448414 42.927586 22.256342 - 14 1 0 35.250543 44.621993 22.787425 - 15 1 0 41.255715 42.666298 24.570072 - 16 1 0 41.409551 44.444071 24.560761 - 17 1 0 40.587424 43.624371 25.918624 - 18 8 0 39.690314 40.635434 24.159059 - 19 8 0 37.528357 41.600005 25.296798 - 20 6 0 39.212268 39.936501 25.313515 - 21 6 0 38.440832 40.915907 26.156329 - 22 6 0 40.660156 39.883325 23.426480 - 23 6 0 36.507867 42.311587 26.004962 - 24 1 0 38.579645 39.105043 24.989646 - 25 1 0 40.055479 39.541637 25.884639 - 26 1 0 37.888874 40.379771 26.931335 - 27 1 0 39.101796 41.647064 26.630828 - 28 1 0 41.546753 39.730858 24.044913 - 29 1 0 40.242795 38.915670 23.137460 - 30 1 0 40.918463 40.457984 22.541251 - 31 1 0 36.955168 43.070439 26.651627 - 32 1 0 35.869829 42.787472 25.265518 - 33 1 0 35.926028 41.612178 26.605852 - 34 8 0 37.150374 40.765034 22.376953 - 35 8 0 39.209313 42.129930 21.515907 - 36 6 0 37.770176 40.308929 21.154229 - 37 6 0 38.476800 41.476319 20.489086 - 38 6 0 36.202343 39.835421 22.909375 - 39 6 0 40.036555 43.128556 20.979096 - 40 1 0 38.467911 39.505391 21.409285 - 41 1 0 37.012235 39.916334 20.474295 - 42 1 0 39.140183 41.120465 19.697932 - 43 1 0 37.789340 42.207686 20.036465 - 44 1 0 35.377723 39.716127 22.206696 - 45 1 0 36.678962 38.869776 23.089362 - 46 1 0 35.838117 40.246869 23.846313 - 47 1 0 40.767183 42.685548 20.300768 - 48 1 0 39.375009 43.804481 20.453334 - 49 1 0 40.546180 43.620977 21.804428 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.105901 0.000000 - 3 O 2.085238 2.638730 0.000000 - 4 C 2.968541 1.428042 2.364651 0.000000 - 5 C 2.951525 2.380614 1.423580 1.499131 0.000000 - 6 C 3.204513 1.424653 4.021798 2.342704 3.653822 - 7 C 3.175359 4.053318 1.429393 3.653481 2.373205 - 8 H 3.367298 2.070164 2.734706 1.116886 2.167068 - 9 H 3.906764 2.069177 3.305485 1.092213 2.129913 - 10 H 3.903113 3.317776 2.066471 2.129782 1.091912 - 11 H 3.311406 2.755000 2.060121 2.156935 1.094685 - 12 H 3.616448 2.024375 4.277609 2.548770 3.962755 - 13 H 3.249553 2.049232 4.560729 3.280461 4.424092 - 14 H 4.058231 2.062872 4.595527 2.580112 3.911248 - 15 H 3.161897 4.532478 2.034364 4.388590 3.287269 - 16 H 4.009948 4.599546 2.066910 3.900909 2.646104 - 17 H 3.668993 4.443433 2.080274 4.061386 2.633341 - 18 O 2.103809 4.176291 3.038352 4.844091 4.309911 - 19 O 2.097507 3.029900 3.120431 3.908859 3.591717 - 20 C 2.985734 4.851010 3.933971 5.617299 5.005028 - 21 C 2.966278 4.310961 3.599099 4.989437 4.309043 - 22 C 3.191760 5.277104 4.007915 5.891769 5.391046 - 23 C 3.174170 3.194178 3.824055 3.954420 3.763597 - 24 H 3.377471 5.194795 4.746365 6.167720 5.770962 - 25 H 3.923672 5.809707 4.519010 6.438187 5.642523 - 26 H 3.922221 5.086232 4.634167 5.830606 5.201583 - 27 H 3.310362 4.500698 3.255282 4.867867 3.898248 - 28 H 4.015084 6.070879 4.419404 6.535720 5.817290 - 29 H 3.707947 5.778467 4.904605 6.582719 6.235168 - 30 H 3.167067 5.104433 3.833345 5.606717 5.221609 - 31 H 3.641766 3.512655 3.671247 3.880709 3.393583 - 32 H 3.166238 2.568540 3.949312 3.455016 3.676102 - 33 H 4.025514 4.172984 4.848967 5.017165 4.843961 - 34 O 2.087037 3.093919 4.148100 4.387313 4.850333 - 35 O 2.099968 3.168784 3.043247 3.721604 3.996467 - 36 C 2.957673 4.062655 4.820431 5.187631 5.682381 - 37 C 3.013691 3.808838 4.373803 4.612314 5.186470 - 38 C 3.168898 4.015362 5.228635 5.404576 5.839724 - 39 C 3.148740 3.760335 3.224175 3.811602 4.039940 - 40 H 3.290962 4.811921 5.083997 5.878809 6.137989 - 41 H 3.916463 4.703487 5.812774 5.894856 6.560513 - 42 H 3.941348 4.845628 5.119693 5.524681 6.023626 - 43 H 3.448949 3.595414 4.678459 4.350562 5.214039 - 44 H 4.008441 4.482401 6.054248 5.900004 6.548991 - 45 H 3.654240 4.891946 5.684621 6.224330 6.476810 - 46 H 3.153760 3.763224 5.052783 5.136756 5.497221 - 47 H 3.996658 4.820014 4.128453 4.897701 5.050789 - 48 H 3.584206 3.590958 3.672227 3.556182 4.141609 - 49 H 3.125428 3.750225 2.522618 3.501903 3.375993 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.448082 0.000000 - 8 H 2.642074 3.950073 0.000000 - 9 H 2.533099 4.482874 1.804326 0.000000 - 10 H 4.460212 2.529451 2.419426 2.542092 0.000000 - 11 H 4.003524 2.729666 3.083418 2.414882 1.778517 - 12 H 1.069004 5.688755 2.369384 2.823197 4.595707 - 13 H 1.087216 5.960053 3.614424 3.537435 5.332823 - 14 H 1.090466 5.982442 3.029444 2.284352 4.635783 - 15 H 5.890517 1.086572 4.594159 5.318889 3.544216 - 16 H 5.925673 1.090970 3.982390 4.666967 2.336041 - 17 H 5.864748 1.092572 4.584346 4.717445 2.818786 - 18 O 5.287296 3.232085 5.205063 5.795145 5.090736 - 19 O 4.055398 3.841769 4.742258 4.483486 4.630778 - 20 C 5.927647 4.012804 6.187459 6.427271 5.854595 - 21 C 5.439160 3.793773 5.778059 5.614251 5.208761 - 22 C 6.287760 3.980999 6.040342 6.916116 6.034304 - 23 C 4.018769 4.607582 4.972212 4.178848 4.778663 - 24 H 6.070740 5.006756 6.722180 6.953611 6.693311 - 25 H 6.953953 4.253481 6.984771 7.256329 6.376619 - 26 H 6.090858 4.804109 6.694411 6.336156 6.107898 - 27 H 5.774390 3.133941 5.665781 5.464639 4.650994 - 28 H 7.186816 4.027150 6.708642 7.546426 6.348992 - 29 H 6.627942 5.015418 6.743821 7.583009 6.960769 - 30 H 6.053948 3.899025 5.558938 6.679723 5.765737 - 31 H 4.491604 4.260360 4.956816 3.995894 4.277640 - 32 H 3.114348 4.990864 4.456019 3.548750 4.708565 - 33 H 4.824395 5.530549 6.030437 5.180550 5.842901 - 34 O 3.355624 5.222125 4.642680 5.162377 5.824399 - 35 O 3.810614 3.960738 3.439968 4.763711 4.610057 - 36 C 4.201367 5.786337 5.151349 6.055900 6.528791 - 37 C 3.971671 5.362511 4.275094 5.541308 5.852248 - 38 C 4.104479 6.232165 5.826711 6.026404 6.883721 - 39 C 4.391161 3.961954 3.183397 4.836203 4.330734 - 40 H 5.153167 5.822054 5.877182 6.810454 6.964242 - 41 H 4.528975 6.843239 5.826116 6.667002 7.418544 - 42 H 5.000903 5.941449 5.058992 6.477017 6.584347 - 43 H 3.412941 5.827603 3.901285 5.152710 5.843886 - 44 H 4.217443 7.154423 6.242897 6.431145 7.579063 - 45 H 5.131138 6.500099 6.632036 6.919915 7.502891 - 46 H 3.941165 6.052174 5.748654 5.634780 6.580025 - 47 H 5.385822 4.633408 4.227857 5.916257 5.266113 - 48 H 3.929644 4.611739 2.721749 4.457037 4.388914 - 49 H 4.649637 3.046878 2.957438 4.537142 3.511476 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.543149 0.000000 - 13 H 4.672972 1.784611 0.000000 - 14 H 4.081567 1.758481 1.786678 0.000000 - 15 H 3.660929 6.100399 6.256705 6.562367 0.000000 - 16 H 3.177655 6.017179 6.568502 6.411688 1.784441 - 17 H 2.537881 6.262470 6.348799 6.267532 1.784127 - 18 O 4.499454 5.680693 5.183436 6.122548 2.596886 - 19 O 3.257838 4.868697 3.915739 4.540683 3.944402 - 20 C 4.884556 6.516994 5.697324 6.635528 3.490010 - 21 C 3.900542 6.190967 5.311433 5.938226 3.674730 - 22 C 5.735022 6.507304 6.148090 7.219922 3.067153 - 23 C 3.117309 4.993293 3.943862 4.155885 4.972604 - 24 H 5.661445 6.680211 5.646893 6.809511 4.474363 - 25 H 5.491282 7.514683 6.771577 7.647886 3.596131 - 26 H 4.644290 6.933884 5.856857 6.490704 4.705250 - 27 H 3.406846 6.479786 5.841496 6.201137 3.150384 - 28 H 6.096364 7.424287 7.113916 8.071353 2.996215 - 29 H 6.537070 6.869596 6.313314 7.589943 4.140723 - 30 H 5.761970 6.098448 6.008456 7.037392 3.017698 - 31 H 2.511852 5.413898 4.648575 4.499459 4.794883 - 32 H 3.176358 4.145319 3.041770 3.144826 5.431951 - 33 H 4.144198 5.840012 4.569098 4.908732 5.801821 - 34 O 5.157056 3.726566 2.754604 4.319025 5.027763 - 35 O 4.776056 3.618756 3.915209 4.847576 3.715289 - 36 C 6.184922 4.228005 3.669141 5.255321 5.419793 - 37 C 5.918937 3.660643 3.794798 5.058296 5.078667 - 38 C 5.924955 4.670776 3.249053 4.881810 6.025640 - 39 C 5.014462 3.942065 4.766842 5.329757 3.820359 - 40 H 6.601020 5.230918 4.641798 6.199221 5.268184 - 41 H 7.045144 4.502053 3.832606 5.531488 6.507289 - 42 H 6.819520 4.576305 4.841519 6.077414 5.531982 - 43 H 5.981314 2.892171 3.305457 4.454452 5.725353 - 44 H 6.675578 4.700245 3.212621 4.941756 6.988550 - 45 H 6.543251 5.657875 4.321342 5.934606 6.128029 - 46 H 5.395561 4.713907 3.141039 4.539626 5.977276 - 47 H 6.019697 4.878696 5.672051 6.353471 4.297207 - 48 H 5.156569 3.267210 4.408847 4.809108 4.666909 - 49 H 4.370933 4.326452 5.164517 5.478329 3.010588 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786502 0.000000 - 18 O 4.197958 3.582544 0.000000 - 19 O 4.867661 3.720568 2.626577 0.000000 - 20 C 5.070786 3.982160 1.431714 2.367083 0.000000 - 21 C 4.879248 3.464122 2.372543 1.428074 1.504888 - 22 C 4.759053 4.495720 1.429312 4.031532 2.379098 - 23 C 5.537121 4.286449 4.042872 1.431518 3.665095 - 24 H 6.057848 5.031750 2.065323 2.724773 1.093812 - 25 H 5.255475 4.117383 2.075419 3.311916 1.092294 - 26 H 5.876505 4.339953 3.316032 2.071390 2.136634 - 27 H 4.175422 2.573726 2.734848 2.063387 2.161839 - 28 H 4.743343 4.426122 2.068249 4.605262 2.664856 - 29 H 5.826690 5.479554 2.075208 4.385951 2.615204 - 30 H 4.495384 4.641362 2.038907 4.515537 3.296740 - 31 H 5.108826 3.746655 4.429804 2.079972 4.087372 - 32 H 5.824904 4.835561 4.522347 2.040041 4.393431 - 33 H 6.501618 5.123458 4.594636 2.069113 3.908632 - 34 O 6.036962 5.703732 3.105478 3.060317 3.682563 - 35 O 4.412192 4.849378 3.074269 4.171519 4.385540 - 36 C 6.476798 6.452016 3.580858 4.345829 4.417917 - 37 C 5.829847 6.208764 3.955806 4.901932 5.117330 - 38 C 7.147148 6.529981 3.790471 3.251439 3.853537 - 39 C 4.055123 4.994820 4.055576 5.222076 5.445718 - 40 H 6.555578 6.464710 3.214425 4.514746 3.997866 - 41 H 7.519042 7.494814 4.611583 5.133971 5.315882 - 42 H 6.312170 6.860107 4.521012 5.845960 5.739489 - 43 H 6.211006 6.666038 4.804316 5.301744 5.918636 - 44 H 8.017357 7.496250 4.822374 4.209864 4.940103 - 45 H 7.457630 6.773993 3.651033 3.612256 3.535873 - 46 H 7.011976 6.185298 3.884355 2.606107 3.692412 - 47 H 4.653233 5.698597 4.499891 6.052166 5.924748 - 48 H 4.628109 5.601052 4.886171 5.632848 6.213623 - 49 H 3.003376 4.114404 3.897468 5.038674 5.260073 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.666566 0.000000 - 23 C 2.388972 5.457704 0.000000 - 24 H 2.158622 2.716199 3.950324 0.000000 - 25 H 2.137644 2.554395 4.502516 1.780369 0.000000 - 26 H 1.092123 4.495606 2.548973 2.423273 2.547983 - 27 H 1.093899 3.975816 2.749867 3.070504 2.428813 - 28 H 3.938168 1.091677 5.991021 3.176144 2.375773 - 29 H 4.044946 1.092740 5.805558 2.496502 2.823812 - 30 H 4.406488 1.086547 5.906479 3.646252 3.572489 - 31 H 2.663555 5.855442 1.092754 4.596245 4.759479 - 32 H 3.302477 5.896046 1.086432 4.580337 5.332768 - 33 H 2.647849 5.958969 1.090311 3.992435 4.675431 - 34 O 3.996464 3.767956 3.995883 3.409480 4.715952 - 35 O 4.857770 3.286710 5.242368 4.649009 5.147920 - 36 C 5.083228 3.700845 5.397562 4.100611 5.309250 - 37 C 5.694998 3.991611 5.916017 5.088081 5.945353 - 38 C 4.089131 4.487960 3.975852 3.242305 4.877003 - 39 C 5.851998 4.112187 6.195030 5.864789 6.077063 - 40 H 4.952244 3.002974 5.730336 3.604407 4.748735 - 41 H 5.943530 4.692953 6.048132 4.848027 6.218807 - 42 H 6.499372 4.212232 6.937326 5.690199 6.450257 - 43 H 6.288550 5.013625 6.105401 5.897879 6.815009 - 44 H 5.140205 5.424014 4.737136 4.286087 5.953076 - 45 H 4.086212 4.121994 4.513985 2.697967 4.434619 - 46 H 3.543714 4.853915 3.061272 3.182288 4.736905 - 47 H 6.544550 4.199283 7.128776 6.292131 6.447504 - 48 H 6.460704 5.085927 6.424158 6.579928 6.937864 - 49 H 5.539760 4.076037 5.972182 5.865708 5.790503 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779752 0.000000 - 28 H 4.704530 4.041859 0.000000 - 29 H 4.698725 4.578866 1.785583 0.000000 - 30 H 5.334545 4.630209 1.784505 1.786261 0.000000 - 31 H 2.861772 2.575740 6.247432 6.357669 6.279157 - 32 H 3.556475 3.689202 6.562029 6.216293 6.191675 - 33 H 2.340413 3.176058 6.456805 6.159170 6.540455 - 34 O 4.629925 4.762508 4.814536 3.682606 3.784147 - 35 O 5.842386 5.138788 4.197028 3.745529 2.601524 - 36 C 5.778760 5.792837 4.790903 3.462402 3.443510 - 37 C 6.561299 6.175822 5.011502 4.085285 3.348149 - 38 C 4.395096 5.053523 5.464713 4.150086 4.771256 - 39 C 6.899094 5.916981 4.819157 4.738088 3.217148 - 40 H 5.620753 5.679181 4.059142 2.546483 2.862514 - 41 H 6.532736 6.727897 5.774561 4.304683 4.452449 - 42 H 7.378111 6.952973 5.159344 4.231694 3.418424 - 43 H 7.133751 6.747033 6.026647 5.145190 4.373422 - 44 H 5.391523 6.096736 6.437094 5.017567 5.600185 - 45 H 4.301713 5.111305 5.034871 3.564453 4.560285 - 46 H 3.706835 4.512834 5.735349 4.655722 5.249540 - 47 H 7.587205 6.627339 4.832860 4.746976 3.163019 - 48 H 7.476746 6.549086 5.848958 5.644294 4.235645 - 49 H 6.622074 5.410796 4.599342 4.899891 3.268949 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783068 0.000000 - 33 H 1.785427 1.783527 0.000000 - 34 O 4.860641 3.751513 4.483331 0.000000 - 35 O 5.686946 5.064000 6.079109 2.616022 0.000000 - 36 C 6.205769 5.163060 5.900808 1.444729 2.349036 - 37 C 6.544730 5.597295 6.628704 2.414410 1.420613 - 38 C 5.003652 3.791646 4.110615 1.430530 4.030929 - 39 C 6.455689 5.987599 7.131354 3.983752 1.403477 - 40 H 6.517677 5.691451 6.156625 2.063732 2.729331 - 41 H 6.936214 5.701258 6.453815 2.087937 3.288177 - 42 H 7.545235 6.668743 7.634916 3.356014 2.080584 - 43 H 6.723135 5.600327 6.854444 2.822659 2.052100 - 44 H 5.787673 4.362536 4.821641 2.066757 4.580907 - 45 H 5.514671 4.553975 4.522542 2.078884 4.416677 - 46 H 4.134022 2.910294 3.080073 2.037040 4.510174 - 47 H 7.417075 6.974468 8.021408 4.591321 2.052373 - 48 H 6.694272 6.039677 7.386145 4.229367 1.990135 - 49 H 6.057541 5.877255 6.959508 4.473890 2.023284 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.518069 0.000000 - 38 C 2.400593 3.704524 0.000000 - 39 C 3.621801 2.324399 5.410350 0.000000 - 40 H 1.094332 2.175179 2.737149 3.971528 0.000000 - 41 H 1.091290 2.139795 2.567506 4.440687 1.778221 - 42 H 2.157849 1.092078 4.538238 2.545053 2.447273 - 43 H 2.203415 1.101074 4.049668 2.605096 3.106041 - 44 H 2.680099 3.956354 1.089948 5.903929 3.198364 - 45 H 2.647007 4.097282 1.091802 5.819266 2.535153 - 46 H 3.314215 4.443554 1.086188 5.843965 3.661245 - 47 H 3.919026 2.596835 5.980453 1.090964 4.077850 - 48 H 3.909684 2.495675 5.643703 1.082101 4.496537 - 49 H 4.370197 3.257608 5.866878 1.087827 4.627460 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.565314 0.000000 - 43 H 2.458838 1.766757 0.000000 - 44 H 2.390172 4.735205 4.090680 0.000000 - 45 H 2.836358 4.756575 4.657763 1.785674 0.000000 - 46 H 3.585849 5.373628 4.708186 1.783815 1.782240 - 47 H 4.668864 2.336670 3.027500 6.441762 6.248993 - 48 H 4.549816 2.798163 2.288641 5.980569 6.210364 - 49 H 5.289839 3.559032 3.566966 6.490194 6.259420 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.543221 0.000000 - 48 H 6.056279 1.792606 0.000000 - 49 H 6.141641 1.784618 1.797434 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3656709 0.3620394 0.3174227 - Leave Link 202 at Thu May 19 01:14:02 2022, MaxMem= 6039797760 cpu: 0.2 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2039.8184606589 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2920 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.47D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 233 - GePol: Fraction of low-weight points (<1% of avg) = 7.98% - GePol: Cavity surface area = 369.661 Ang**2 - GePol: Cavity volume = 448.797 Ang**3 - Leave Link 301 at Thu May 19 01:14:02 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108220. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 01:14:03 2022, MaxMem= 6039797760 cpu: 38.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 01:14:04 2022, MaxMem= 6039797760 cpu: 4.8 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.045843 -0.034635 -0.022435 - Rot= 1.000000 0.000084 0.000225 -0.000170 Ang= 0.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.86593020755 - Leave Link 401 at Thu May 19 01:14:08 2022, MaxMem= 6039797760 cpu: 112.0 elap: 4.1 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25579200. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 75. - Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2303 90. - Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. - Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2388 1724. - E= -1126.63366821185 - DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63366821185 IErMin= 1 ErrMin= 1.85D-03 - ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.703 Goal= None Shift= 0.000 - GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.69D-04 MaxDP=9.35D-03 OVMax= 8.82D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.69D-04 CP: 9.98D-01 - E= -1126.63797253121 Delta-E= -0.004304319360 Rises=F Damp=F - DIIS: error= 4.58D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63797253121 IErMin= 2 ErrMin= 4.58D-04 - ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 3.60D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 - Coeff-Com: -0.534D-01 0.105D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.531D-01 0.105D+01 - Gap= 0.494 Goal= None Shift= 0.000 - RMSDP=3.50D-05 MaxDP=1.74D-03 DE=-4.30D-03 OVMax= 2.91D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.06D-05 CP: 9.98D-01 1.10D+00 - E= -1126.63827638014 Delta-E= -0.000303848930 Rises=F Damp=F - DIIS: error= 1.75D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63827638014 IErMin= 3 ErrMin= 1.75D-04 - ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 1.83D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 - Coeff-Com: -0.594D-01 0.322D+00 0.737D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.593D-01 0.321D+00 0.738D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=5.37D-04 DE=-3.04D-04 OVMax= 1.09D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 8.85D-06 CP: 9.98D-01 1.14D+00 9.64D-01 - E= -1126.63832413704 Delta-E= -0.000047756906 Rises=F Damp=F - DIIS: error= 9.12D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63832413704 IErMin= 4 ErrMin= 9.12D-05 - ErrMax= 9.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 5.27D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D-01 0.178D-01 0.299D+00 0.702D+00 - Coeff: -0.195D-01 0.178D-01 0.299D+00 0.702D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.32D-06 MaxDP=2.70D-04 DE=-4.78D-05 OVMax= 4.67D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.13D-06 CP: 9.98D-01 1.15D+00 1.05D+00 1.08D+00 - E= -1126.63833294838 Delta-E= -0.000008811336 Rises=F Damp=F - DIIS: error= 2.38D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63833294838 IErMin= 5 ErrMin= 2.38D-05 - ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 1.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D-02-0.476D-01-0.261D-01 0.208D+00 0.862D+00 - Coeff: 0.365D-02-0.476D-01-0.261D-01 0.208D+00 0.862D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.23D-06 MaxDP=1.40D-04 DE=-8.81D-06 OVMax= 2.55D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.08D-06 CP: 9.98D-01 1.15D+00 1.09D+00 1.23D+00 1.20D+00 - E= -1126.63833396649 Delta-E= -0.000001018112 Rises=F Damp=F - DIIS: error= 4.10D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63833396649 IErMin= 6 ErrMin= 4.10D-06 - ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 8.51D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.173D-02-0.135D-01-0.183D-01 0.248D-01 0.221D+00 0.784D+00 - Coeff: 0.173D-02-0.135D-01-0.183D-01 0.248D-01 0.221D+00 0.784D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.66D-07 MaxDP=3.47D-05 DE=-1.02D-06 OVMax= 5.88D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.73D-07 CP: 9.98D-01 1.15D+00 1.10D+00 1.26D+00 1.29D+00 - CP: 1.21D+00 - E= -1126.63833402015 Delta-E= -0.000000053661 Rises=F Damp=F - DIIS: error= 1.54D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63833402015 IErMin= 7 ErrMin= 1.54D-06 - ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 3.95D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-03 0.358D-02 0.229D-03-0.239D-01-0.811D-01 0.169D+00 - Coeff-Com: 0.932D+00 - Coeff: -0.123D-03 0.358D-02 0.229D-03-0.239D-01-0.811D-01 0.169D+00 - Coeff: 0.932D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.05D-07 MaxDP=1.92D-05 DE=-5.37D-08 OVMax= 3.47D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 7.49D-08 CP: 9.98D-01 1.15D+00 1.10D+00 1.27D+00 1.34D+00 - CP: 1.38D+00 1.14D+00 - E= -1126.63833402861 Delta-E= -0.000000008461 Rises=F Damp=F - DIIS: error= 3.62D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63833402861 IErMin= 8 ErrMin= 3.62D-07 - ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 4.66D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-03 0.171D-02 0.913D-03-0.791D-02-0.338D-01 0.457D-02 - Coeff-Com: 0.255D+00 0.780D+00 - Coeff: -0.114D-03 0.171D-02 0.913D-03-0.791D-02-0.338D-01 0.457D-02 - Coeff: 0.255D+00 0.780D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.66D-08 MaxDP=3.67D-06 DE=-8.46D-09 OVMax= 7.27D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.46D-08 CP: 9.98D-01 1.15D+00 1.10D+00 1.28D+00 1.35D+00 - CP: 1.41D+00 1.20D+00 1.12D+00 - E= -1126.63833402906 Delta-E= -0.000000000444 Rises=F Damp=F - DIIS: error= 1.80D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63833402906 IErMin= 9 ErrMin= 1.80D-07 - ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 3.51D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.312D-04 0.208D-03 0.399D-03 0.295D-03-0.254D-02-0.249D-01 - Coeff-Com: -0.335D-01 0.327D+00 0.733D+00 - Coeff: -0.312D-04 0.208D-03 0.399D-03 0.295D-03-0.254D-02-0.249D-01 - Coeff: -0.335D-01 0.327D+00 0.733D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.11D-08 MaxDP=1.29D-06 DE=-4.44D-10 OVMax= 3.03D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 8.03D-09 CP: 9.98D-01 1.15D+00 1.10D+00 1.28D+00 1.35D+00 - CP: 1.42D+00 1.23D+00 1.25D+00 1.11D+00 - E= -1126.63833402916 Delta-E= -0.000000000103 Rises=F Damp=F - DIIS: error= 4.36D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63833402916 IErMin=10 ErrMin= 4.36D-08 - ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 8.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.320D-05-0.133D-03 0.422D-04 0.995D-03 0.287D-02-0.760D-02 - Coeff-Com: -0.363D-01 0.289D-02 0.192D+00 0.845D+00 - Coeff: 0.320D-05-0.133D-03 0.422D-04 0.995D-03 0.287D-02-0.760D-02 - Coeff: -0.363D-01 0.289D-02 0.192D+00 0.845D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.07D-09 MaxDP=3.46D-07 DE=-1.03D-10 OVMax= 9.80D-07 - - Error on total polarization charges = 0.03823 - SCF Done: E(RwB97X) = -1126.63833403 A.U. after 10 cycles - NFock= 10 Conv=0.61D-08 -V/T= 2.0041 - KE= 1.121991721869D+03 PE=-6.681297967000D+03 EE= 2.392849450443D+03 - Leave Link 502 at Thu May 19 01:21:14 2022, MaxMem= 6039797760 cpu: 11886.0 elap: 426.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108220. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 203 - Leave Link 701 at Thu May 19 01:21:19 2022, MaxMem= 6039797760 cpu: 135.4 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 01:21:19 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 01:24:34 2022, MaxMem= 6039797760 cpu: 5439.9 elap: 194.6 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45070208D+02 1.59092272D+02 8.86571529D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.001452655 -0.001637244 -0.000551926 - 2 8 0.003517278 0.000549217 0.006059244 - 3 8 0.000916383 -0.001718868 -0.000062613 - 4 6 0.005469560 0.004435489 -0.012619089 - 5 6 -0.000173947 0.002000295 0.002784265 - 6 6 -0.005139823 -0.004128948 0.008958001 - 7 6 0.001820539 -0.001714996 -0.000045339 - 8 1 -0.005490009 -0.002063916 0.011724630 - 9 1 0.000313939 0.000585742 -0.001151435 - 10 1 -0.000435987 0.000525033 0.000226754 - 11 1 0.000168946 0.000598442 0.000111391 - 12 1 0.001369736 0.003171967 -0.017208995 - 13 1 0.001025026 -0.000243823 -0.000337229 - 14 1 -0.001339611 -0.000920389 0.000893275 - 15 1 0.000847574 -0.000322264 0.000205892 - 16 1 -0.000048353 -0.000050356 0.000083235 - 17 1 -0.000334242 0.000130656 -0.000120004 - 18 8 -0.000535274 -0.000247090 0.001245557 - 19 8 -0.001221512 0.000472057 -0.001176031 - 20 6 0.000669823 0.000769495 0.000187873 - 21 6 -0.000396200 -0.000623948 0.000565140 - 22 6 0.000600688 -0.000463946 -0.000324634 - 23 6 0.000057259 -0.000274134 0.000225664 - 24 1 -0.000114732 -0.000355146 -0.000161611 - 25 1 -0.000098019 -0.000005119 -0.000211599 - 26 1 0.000148739 -0.000023087 0.000317030 - 27 1 0.000476090 0.000190618 0.000340888 - 28 1 -0.000083856 -0.000015708 -0.000448021 - 29 1 0.000283280 0.000004672 -0.000198424 - 30 1 0.000245847 0.000105709 -0.000480214 - 31 1 -0.000037155 -0.000339505 0.000138197 - 32 1 -0.000155160 0.000088952 0.000008596 - 33 1 0.000149008 -0.000168796 0.000151606 - 34 8 0.005035878 0.001777085 -0.008833024 - 35 8 -0.001733436 -0.012966373 0.008009822 - 36 6 -0.004297632 0.002005469 -0.001442544 - 37 6 -0.010857088 -0.004562460 0.006756865 - 38 6 0.000341524 -0.000114428 -0.000837766 - 39 6 0.008099879 0.007632838 0.000622715 - 40 1 0.000566038 0.000940669 -0.001379647 - 41 1 -0.001379032 -0.000849633 0.001416220 - 42 1 0.001824508 -0.001887421 0.001880697 - 43 1 -0.000876455 -0.004727647 0.003220416 - 44 1 -0.000537465 -0.000308393 -0.000093191 - 45 1 0.000101854 -0.000327431 -0.000037830 - 46 1 -0.000220733 0.000332104 0.000512463 - 47 1 -0.000026350 0.001174529 -0.000960164 - 48 1 0.003255828 0.011579819 -0.006549550 - 49 1 -0.000320497 0.001990214 -0.001415557 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017208995 RMS 0.003529192 - Leave Link 716 at Thu May 19 01:24:34 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.025601830 RMS 0.002815424 - Search for a local minimum. - Step number 41 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .28154D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 37 - ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 1 - ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 0 - ITU= 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.67230. - Iteration 1 RMS(Cart)= 0.03050592 RMS(Int)= 0.00029120 - Iteration 2 RMS(Cart)= 0.00047387 RMS(Int)= 0.00001390 - Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001390 - ITry= 1 IFail=0 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.97958 -0.00088 -0.01924 0.00000 -0.01924 3.96033 - R2 3.94053 0.00070 -0.00404 0.00000 -0.00406 3.93647 - R3 3.97562 0.00028 -0.00064 0.00000 -0.00064 3.97498 - R4 3.96371 0.00088 0.00107 0.00000 0.00107 3.96478 - R5 3.94393 0.00120 -0.00775 0.00000 -0.00776 3.93617 - R6 3.96836 -0.00191 -0.01292 0.00000 -0.01294 3.95543 - R7 2.69861 0.00309 0.00230 0.00000 0.00231 2.70092 - R8 2.69220 0.00763 0.00896 0.00000 0.00896 2.70116 - R9 2.69018 0.00503 0.00402 0.00000 0.00401 2.69418 - R10 2.70116 0.00212 0.00049 0.00000 0.00049 2.70165 - R11 2.83295 0.00358 0.00976 0.00000 0.00977 2.84272 - R12 2.11061 -0.01303 -0.00115 0.00000 -0.00115 2.10946 - R13 2.06398 -0.00014 -0.00000 0.00000 -0.00000 2.06398 - R14 2.06342 0.00015 0.00017 0.00000 0.00017 2.06359 - R15 2.06865 -0.00001 -0.00003 0.00000 -0.00003 2.06863 - R16 2.02012 0.01671 0.01335 0.00000 0.01335 2.03347 - R17 2.05454 -0.00021 -0.00029 0.00000 -0.00029 2.05425 - R18 2.06068 0.00058 0.00006 0.00000 0.00006 2.06075 - R19 2.05332 0.00060 0.00036 0.00000 0.00036 2.05369 - R20 2.06163 -0.00009 -0.00018 0.00000 -0.00018 2.06146 - R21 2.06466 -0.00005 -0.00014 0.00000 -0.00014 2.06452 - R22 2.70555 -0.00035 -0.00112 0.00000 -0.00112 2.70442 - R23 2.70101 0.00163 0.00022 0.00000 0.00022 2.70122 - R24 2.69867 0.00142 0.00056 0.00000 0.00056 2.69923 - R25 2.70518 -0.00008 -0.00028 0.00000 -0.00028 2.70490 - R26 2.84383 0.00027 0.00062 0.00000 0.00061 2.84444 - R27 2.06701 0.00039 0.00031 0.00000 0.00031 2.06732 - R28 2.06414 -0.00019 -0.00010 0.00000 -0.00010 2.06404 - R29 2.06381 0.00017 -0.00004 0.00000 -0.00004 2.06378 - R30 2.06717 0.00056 -0.00021 0.00000 -0.00021 2.06696 - R31 2.06297 -0.00031 -0.00037 0.00000 -0.00037 2.06260 - R32 2.06498 -0.00006 0.00031 0.00000 0.00031 2.06529 - R33 2.05328 0.00050 -0.00013 0.00000 -0.00013 2.05314 - R34 2.06501 -0.00018 0.00016 0.00000 0.00016 2.06517 - R35 2.05306 0.00014 -0.00021 0.00000 -0.00021 2.05285 - R36 2.06039 0.00011 0.00000 0.00000 0.00000 2.06039 - R37 2.73014 -0.00883 -0.00948 0.00000 -0.00947 2.72067 - R38 2.70331 0.00029 0.00009 0.00000 0.00009 2.70340 - R39 2.68457 0.00658 0.00040 0.00000 0.00041 2.68498 - R40 2.65219 0.02560 0.01967 0.00000 0.01967 2.67186 - R41 2.86873 -0.00704 -0.00182 0.00000 -0.00180 2.86694 - R42 2.06799 -0.00065 -0.00013 0.00000 -0.00013 2.06785 - 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D119 -1.26551 -0.00064 -0.00079 0.00000 -0.00079 -1.26630 - D120 0.80668 -0.00001 0.00155 0.00000 0.00155 0.80823 - D121 2.57970 -0.00055 -0.00249 0.00000 -0.00248 2.57721 - D122 -1.59229 -0.00052 -0.00229 0.00000 -0.00228 -1.59457 - D123 0.49498 -0.00056 -0.00210 0.00000 -0.00210 0.49288 - D124 -1.10835 0.00052 0.00178 0.00000 0.00178 -1.10657 - D125 1.00285 0.00056 0.00198 0.00000 0.00198 1.00483 - D126 3.09012 0.00051 0.00216 0.00000 0.00216 3.09228 - D127 -0.56956 -0.00026 -0.00486 0.00000 -0.00484 -0.57440 - D128 -2.66564 -0.00005 -0.00623 0.00000 -0.00622 -2.67186 - D129 1.56446 -0.00169 -0.01447 0.00000 -0.01446 1.55000 - D130 3.01205 0.00027 -0.00092 0.00000 -0.00094 3.01111 - D131 0.91597 0.00048 -0.00229 0.00000 -0.00232 0.91365 - D132 -1.13712 -0.00117 -0.01054 0.00000 -0.01056 -1.14768 - D133 2.55725 -0.00013 0.00045 0.00000 0.00045 2.55770 - D134 -1.62947 0.00121 0.00741 0.00000 0.00740 -1.62207 - D135 0.46166 0.00196 0.00826 0.00000 0.00826 0.46992 - D136 -1.08126 -0.00226 -0.00607 0.00000 -0.00607 -1.08732 - D137 1.01520 -0.00092 0.00089 0.00000 0.00088 1.01609 - D138 3.10633 -0.00017 0.00174 0.00000 0.00175 3.10808 - D139 0.80894 0.00087 0.00766 0.00000 0.00765 0.81659 - D140 2.91248 0.00029 0.00763 0.00000 0.00763 2.92011 - D141 -1.26477 -0.00085 0.00952 0.00000 0.00950 -1.25527 - D142 -1.27299 0.00087 0.00249 0.00000 0.00249 -1.27050 - D143 0.83055 0.00028 0.00246 0.00000 0.00246 0.83301 - D144 2.93649 -0.00086 0.00435 0.00000 0.00433 2.94082 - D145 2.90807 -0.00003 0.00060 0.00000 0.00060 2.90868 - D146 -1.27157 -0.00062 0.00057 0.00000 0.00058 -1.27100 - D147 0.83436 -0.00176 0.00246 0.00000 0.00245 0.83681 - Item Value Threshold Converged? - Maximum Force 0.025602 0.000015 NO - RMS Force 0.002815 0.000010 NO - Maximum Displacement 0.185751 0.000060 NO - RMS Displacement 0.030617 0.000040 NO - Predicted change in Energy=-1.864711D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 01:24:34 2022, MaxMem= 6039797760 cpu: 3.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.363242 42.095880 23.443323 - 2 8 0 37.080356 43.733029 23.186455 - 3 8 0 39.549360 43.669270 24.119220 - 4 6 0 37.743296 44.988778 23.348952 - 5 6 0 38.799220 44.846077 24.410831 - 6 6 0 35.956154 43.831426 22.309157 - 7 6 0 40.780739 43.597710 24.842058 - 8 1 0 38.200633 45.274059 22.371437 - 9 1 0 37.018731 45.749117 23.648641 - 10 1 0 39.457037 45.717480 24.390706 - 11 1 0 38.361742 44.757331 25.410352 - 12 1 0 36.307627 44.160779 21.346914 - 13 1 0 35.490899 42.851382 22.240186 - 14 1 0 35.246599 44.559305 22.704016 - 15 1 0 41.256454 42.658829 24.571401 - 16 1 0 41.418663 44.435730 24.557833 - 17 1 0 40.593573 43.623237 25.918102 - 18 8 0 39.689616 40.629223 24.160422 - 19 8 0 37.533667 41.597456 25.304849 - 20 6 0 39.212418 39.929004 25.313712 - 21 6 0 38.446296 40.909017 26.161237 - 22 6 0 40.654553 39.876465 23.421836 - 23 6 0 36.515820 42.308600 26.016949 - 24 1 0 38.575872 39.100560 24.989254 - 25 1 0 40.055841 39.529466 25.881160 - 26 1 0 37.894642 40.372157 26.935930 - 27 1 0 39.110339 41.636858 26.636285 - 28 1 0 41.542753 39.718225 24.036159 - 29 1 0 40.232514 38.911338 23.130540 - 30 1 0 40.911737 40.453392 22.537844 - 31 1 0 36.966039 43.064539 26.665142 - 32 1 0 35.877163 42.787954 25.280446 - 33 1 0 35.934110 41.608299 26.616927 - 34 8 0 37.143483 40.777894 22.388007 - 35 8 0 39.205475 42.153146 21.527984 - 36 6 0 37.750317 40.327298 21.162649 - 37 6 0 38.452659 41.504443 20.512502 - 38 6 0 36.192074 39.853321 22.923295 - 39 6 0 40.039540 43.169152 21.007267 - 40 1 0 38.447231 39.517279 21.398420 - 41 1 0 36.983589 39.946027 20.485904 - 42 1 0 39.105427 41.157317 19.708973 - 43 1 0 37.750005 42.238007 20.087176 - 44 1 0 35.362152 39.742602 22.225327 - 45 1 0 36.662480 38.883726 23.097159 - 46 1 0 35.836600 40.264410 23.863782 - 47 1 0 40.768117 42.733740 20.322066 - 48 1 0 39.406561 43.882252 20.489677 - 49 1 0 40.551182 43.635314 21.846340 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.095719 0.000000 - 3 O 2.083091 2.640094 0.000000 - 4 C 2.960084 1.429265 2.365646 0.000000 - 5 C 2.947835 2.385889 1.425700 1.504303 0.000000 - 6 C 3.176874 1.429393 4.026630 2.369497 3.678257 - 7 C 3.171158 4.056127 1.429654 3.659303 2.381343 - 8 H 3.358006 2.072208 2.729314 1.116278 2.168087 - 9 H 3.898206 2.069305 3.309274 1.092211 2.136950 - 10 H 3.899988 3.322179 2.068185 2.133815 1.092003 - 11 H 3.309460 2.763487 2.064300 2.164582 1.094671 - 12 H 3.589470 2.040586 4.293727 2.599016 4.008149 - 13 H 3.204477 2.049171 4.546516 3.297137 4.431196 - 14 H 4.040855 2.068368 4.616137 2.614170 3.951781 - 15 H 3.155970 4.528993 2.034608 4.389228 3.293605 - 16 H 4.006573 4.603843 2.067399 3.908399 2.655462 - 17 H 3.664932 4.451589 2.080499 4.072998 2.643276 - 18 O 2.103469 4.170187 3.043559 4.842764 4.317102 - 19 O 2.098071 3.041999 3.124283 3.920528 3.599226 - 20 C 2.985767 4.851960 3.940803 5.623158 5.016327 - 21 C 2.966917 4.323213 3.606325 5.004758 4.323068 - 22 C 3.190043 5.263400 4.011629 5.883577 5.396056 - 23 C 3.175180 3.218602 3.828206 3.975960 3.772575 - 24 H 3.377433 5.190995 4.751605 6.168864 5.778878 - 25 H 3.923572 5.812477 4.527575 6.447017 5.657501 - 26 H 3.922895 5.100695 4.641433 5.848291 5.216354 - 27 H 3.311172 4.518417 3.264820 4.889860 3.917719 - 28 H 4.014223 6.062478 4.426203 6.533518 5.827711 - 29 H 3.705848 5.760896 4.907352 6.571086 6.238157 - 30 H 3.164251 5.084899 3.833887 5.591658 5.221732 - 31 H 3.642883 3.544181 3.677087 3.912026 3.408277 - 32 H 3.167740 2.593385 3.950974 3.472283 3.678386 - 33 H 4.026187 4.194818 4.853470 5.037902 4.853754 - 34 O 2.082929 3.061753 4.140700 4.360589 4.835638 - 35 O 2.093121 3.124530 3.021819 3.673513 3.965820 - 36 C 2.950430 4.017915 4.811096 5.148724 5.663060 - 37 C 2.991238 3.741635 4.347142 4.548542 5.146221 - 38 C 3.164407 3.988789 5.221405 5.381486 5.825597 - 39 C 3.145832 3.718008 3.189772 3.750634 3.991831 - 40 H 3.292091 4.778908 5.084925 5.851273 6.131444 - 41 H 3.907894 4.652281 5.800577 5.848378 6.535446 - 42 H 3.921366 4.777874 5.094827 5.457557 5.983993 - 43 H 3.414672 3.505574 4.641505 4.266845 5.157216 - 44 H 4.003495 4.449664 6.044689 5.869816 6.529573 - 45 H 3.651076 4.868094 5.681559 6.205096 6.468464 - 46 H 3.148807 3.746602 5.044096 5.120566 5.483434 - 47 H 3.991558 4.775236 4.096213 4.837021 5.005649 - 48 H 3.606059 3.564563 3.638590 3.488023 4.083291 - 49 H 3.115653 3.721839 2.484106 3.460337 3.333456 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.454066 0.000000 - 8 H 2.668849 3.946019 0.000000 - 9 H 2.569208 4.495053 1.803836 0.000000 - 10 H 4.488455 2.539553 2.419219 2.548921 0.000000 - 11 H 4.032563 2.742121 3.086741 2.427127 1.777986 - 12 H 1.076067 5.704543 2.423326 2.885556 4.648308 - 13 H 1.087063 5.942150 3.637203 3.565794 5.345045 - 14 H 1.090500 6.010208 3.057417 2.334186 4.681248 - 15 H 5.880979 1.086765 4.584464 5.325379 3.553294 - 16 H 5.938075 1.090875 3.979805 4.680921 2.349210 - 17 H 5.879922 1.092499 4.585871 4.738071 2.830283 - 18 O 5.255476 3.235288 5.195386 5.797315 5.098772 - 19 O 4.056272 3.841701 4.750490 4.499386 4.637844 - 20 C 5.904194 4.017647 6.184683 6.438823 5.866705 - 21 C 5.438732 3.797226 5.785890 5.637167 5.222805 - 22 C 6.241372 3.985049 6.021552 6.910767 6.040713 - 23 C 4.047214 4.607788 4.992224 4.207014 4.787054 - 24 H 6.035473 5.010735 6.716090 6.958825 6.702115 - 25 H 6.933505 4.260964 6.982858 7.272705 6.393085 - 26 H 6.093546 4.808123 6.704988 6.362798 6.123048 - 27 H 5.786972 3.139176 5.678531 5.496500 4.670577 - 28 H 7.149199 4.034915 6.693904 7.549080 6.361365 - 29 H 6.570326 5.019155 6.722275 7.573113 6.965123 - 30 H 6.001768 3.900422 5.533227 6.665889 5.767136 - 31 H 4.536804 4.261437 4.984186 4.038443 4.291413 - 32 H 3.150180 4.989283 4.476781 3.568537 4.710548 - 33 H 4.847645 5.531522 6.049720 5.208983 5.852559 - 34 O 3.277197 5.215684 4.618803 5.130090 5.810580 - 35 O 3.739645 3.943514 3.385442 4.712753 4.578530 - 36 C 4.100294 5.780753 5.112181 6.009284 6.510553 - 37 C 3.856858 5.342919 4.210601 5.468892 5.813684 - 38 C 4.032138 6.225588 5.807172 5.997491 6.870344 - 39 C 4.336769 3.929206 3.110172 4.770572 4.275622 - 40 H 5.064263 5.826990 5.843636 6.777899 6.958158 - 41 H 4.413184 6.835876 5.781379 6.609084 7.394260 - 42 H 4.881571 5.925432 4.985471 6.399993 6.545023 - 43 H 3.270181 5.800263 3.826032 5.054373 5.791464 - 44 H 4.132596 7.146344 6.218950 6.391268 7.560166 - 45 H 5.059602 6.498182 6.612786 6.896713 7.495532 - 46 H 3.892911 6.042551 5.736927 5.614778 6.566672 - 47 H 5.320567 4.601840 4.152724 5.849487 5.213009 - 48 H 3.901077 4.573024 2.632947 4.377896 4.311454 - 49 H 4.622440 3.004735 2.913124 4.493847 3.465020 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.592036 0.000000 - 13 H 4.682343 1.783116 0.000000 - 14 H 4.131294 1.768144 1.786568 0.000000 - 15 H 3.672453 6.094593 6.221998 6.573986 0.000000 - 16 H 3.189825 6.042209 6.558966 6.445641 1.784342 - 17 H 2.554418 6.289201 6.337201 6.308463 1.784124 - 18 O 4.512964 5.641415 5.123916 6.107951 2.596764 - 19 O 3.268279 4.872274 3.890680 4.557144 3.940000 - 20 C 4.903644 6.487004 5.642389 6.631585 3.490136 - 21 C 3.921798 6.190765 5.280321 5.959450 3.672384 - 22 C 5.747525 6.446427 6.075339 7.189592 3.070071 - 23 C 3.125968 5.028234 3.950824 4.201442 4.968489 - 24 H 5.676463 6.634561 5.580600 6.790013 4.474528 - 25 H 5.515633 7.487160 6.717924 7.649989 3.598590 - 26 H 4.666404 6.936092 5.828769 6.515630 4.703365 - 27 H 3.435209 6.496370 5.822465 6.239545 3.148647 - 28 H 6.115540 7.373932 7.047491 8.053088 3.002599 - 29 H 6.547745 6.792841 6.228930 7.545913 4.143455 - 30 H 5.768680 6.029997 5.935018 6.998566 3.019624 - 31 H 2.527456 5.469808 4.669231 4.569608 4.791243 - 32 H 3.173083 4.188392 3.065356 3.189559 5.427356 - 33 H 4.155193 5.867513 4.571384 4.948937 5.797856 - 34 O 5.143408 3.636817 2.655604 4.242299 5.022117 - 35 O 4.750415 3.530000 3.846145 4.779682 3.704674 - 36 C 6.167821 4.100108 3.554863 5.153086 5.417437 - 37 C 5.880347 3.514758 3.683904 4.941026 5.066412 - 38 C 5.911195 4.588303 3.153831 4.805028 6.019557 - 39 C 4.972371 3.876320 4.723473 5.271031 3.800574 - 40 H 6.600079 5.112988 4.534832 6.113154 5.275308 - 41 H 7.021263 4.354584 3.707656 5.405506 6.504456 - 42 H 6.783722 4.419425 4.726701 5.952677 5.524912 - 43 H 5.920930 2.713751 3.180446 4.301548 5.707937 - 44 H 6.655031 4.602806 3.111480 4.841810 6.982209 - 45 H 6.537400 5.571047 4.224842 5.862719 6.126123 - 46 H 5.380944 4.662423 3.073760 4.487681 5.967309 - 47 H 5.981322 4.794030 5.616231 6.284389 4.277959 - 48 H 5.105923 3.227356 4.411279 4.760986 4.645356 - 49 H 4.330675 4.305032 5.135770 5.452337 2.979410 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786407 0.000000 - 18 O 4.199647 3.587575 0.000000 - 19 O 4.868986 3.720604 2.625891 0.000000 - 20 C 5.074391 3.990017 1.431119 2.366858 0.000000 - 21 C 4.882988 3.469424 2.372212 1.428370 1.505213 - 22 C 4.760384 4.502596 1.429426 4.030817 2.379435 - 23 C 5.539998 4.285570 4.042274 1.431371 3.664513 - 24 H 6.060663 5.038699 2.064994 2.724020 1.093977 - 25 H 5.261170 4.129102 2.074735 3.312111 1.092241 - 26 H 5.881045 4.346231 3.315336 2.071735 2.136471 - 27 H 4.181148 2.580982 2.735102 2.064017 2.162495 - 28 H 4.747883 4.437541 2.068690 4.605850 2.665902 - 29 H 5.827780 5.486607 2.075216 4.384817 2.615814 - 30 H 4.494034 4.644921 2.038935 4.514040 3.296682 - 31 H 5.113392 3.745560 4.429701 2.079646 4.087072 - 32 H 5.826282 4.832063 4.522098 2.040070 4.393020 - 33 H 6.504964 5.124347 4.593129 2.068876 3.907135 - 34 O 6.030347 5.697427 3.105858 3.054816 3.682507 - 35 O 4.391854 4.833334 3.080010 4.167546 4.390739 - 36 C 6.470182 6.446833 3.583111 4.337979 4.419017 - 37 C 5.809848 6.188159 3.950113 4.880552 5.109879 - 38 C 7.140548 6.523368 3.790159 3.242481 3.852570 - 39 C 4.014066 4.962807 4.063997 5.217168 5.452354 - 40 H 6.557626 6.472496 3.226236 4.519062 4.010554 - 41 H 7.510521 7.487498 4.614262 5.123674 5.317490 - 42 H 6.293687 6.844606 4.520571 5.829064 5.738755 - 43 H 6.186745 6.633585 4.789740 5.261295 5.898036 - 44 H 8.009205 7.487569 4.822617 4.199931 4.939374 - 45 H 7.455173 6.773048 3.652512 3.605163 3.536651 - 46 H 7.002931 6.175009 3.881599 2.594942 3.689301 - 47 H 4.611042 5.668976 4.508341 6.048218 5.933235 - 48 H 4.572175 5.562723 4.912910 5.649239 6.239966 - 49 H 2.957259 4.072000 3.890225 5.021907 5.248970 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.666999 0.000000 - 23 C 2.388805 5.457015 0.000000 - 24 H 2.158900 2.716569 3.948606 0.000000 - 25 H 2.138279 2.554827 4.502641 1.780383 0.000000 - 26 H 1.092104 4.495740 2.548625 2.422927 2.548224 - 27 H 1.093790 3.976967 2.750699 3.071022 2.430080 - 28 H 3.939795 1.091482 5.991964 3.176836 2.377092 - 29 H 4.045543 1.092904 5.804012 2.497016 2.824749 - 30 H 4.406242 1.086476 5.905087 3.646346 3.572668 - 31 H 2.662960 5.855595 1.092838 4.594920 4.760067 - 32 H 3.302520 5.895308 1.086323 4.578722 5.332912 - 33 H 2.647212 5.957386 1.090313 3.989609 4.674566 - 34 O 3.993968 3.769482 3.988263 3.410525 4.716198 - 35 O 4.857081 3.296934 5.235381 4.657797 5.153344 - 36 C 5.080223 3.706989 5.386443 4.102358 5.311904 - 37 C 5.680033 3.995357 5.890412 5.082829 5.940809 - 38 C 4.084150 4.490301 3.962814 3.243043 4.876734 - 39 C 5.848935 4.129186 6.184987 5.878094 6.082961 - 40 H 4.961992 3.015874 5.731721 3.617222 4.762639 - 41 H 5.939382 4.701118 6.032662 4.850808 6.222623 - 42 H 6.490595 4.222052 6.915351 5.691402 6.453610 - 43 H 6.256617 5.013307 6.057260 5.878436 6.798774 - 44 H 5.134575 5.427621 4.721408 4.287133 5.953256 - 45 H 4.083183 4.126451 4.502937 2.699650 4.436501 - 46 H 3.536146 4.853709 3.045682 3.181956 4.734126 - 47 H 6.543423 4.217285 7.120005 6.307820 6.455869 - 48 H 6.475247 5.118727 6.433001 6.618219 6.959626 - 49 H 5.521012 4.076986 5.953007 5.860355 5.777813 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779656 0.000000 - 28 H 4.705849 4.044557 0.000000 - 29 H 4.699002 4.580173 1.785480 0.000000 - 30 H 5.334099 4.630641 1.784264 1.786215 0.000000 - 31 H 2.860865 2.576262 6.249454 6.357070 6.278631 - 32 H 3.556251 3.690088 6.562804 6.214445 6.190233 - 33 H 2.339551 3.176417 6.456750 6.156685 6.538310 - 34 O 4.627361 4.759644 4.815899 3.684766 3.785168 - 35 O 5.842609 5.135205 4.205074 3.759296 2.611572 - 36 C 5.775259 5.790104 4.796937 3.469703 3.449876 - 37 C 6.546287 6.160421 5.015518 4.092212 3.354666 - 38 C 4.389665 5.048125 5.466853 4.153966 4.773246 - 39 C 6.897305 5.907383 4.831432 4.761776 3.237089 - 40 H 5.630292 5.689249 4.071892 2.560203 2.872001 - 41 H 6.527973 6.723775 5.782921 4.315111 4.460742 - 42 H 7.369626 6.943892 5.170695 4.245217 3.429400 - 43 H 7.099841 6.715856 6.027330 5.147003 4.380317 - 44 H 5.385130 6.090457 6.440461 5.023030 5.603641 - 45 H 4.297652 5.108539 5.039363 3.570296 4.564304 - 46 H 3.699356 4.504193 5.734825 4.657521 5.248890 - 47 H 7.587960 6.619723 4.846430 4.773380 3.182811 - 48 H 7.494054 6.550597 5.871965 5.689142 4.268211 - 49 H 6.603735 5.386411 4.595879 4.905778 3.276096 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783125 0.000000 - 33 H 1.785451 1.783538 0.000000 - 34 O 4.853259 3.743008 4.476151 0.000000 - 35 O 5.677684 5.055849 6.074210 2.623503 0.000000 - 36 C 6.195564 5.149736 5.889713 1.439717 2.363192 - 37 C 6.519120 5.569010 6.604384 2.399861 1.420828 - 38 C 4.991228 3.777221 4.097488 1.430576 4.039390 - 39 C 6.439635 5.977521 7.124542 4.001463 1.413888 - 40 H 6.520379 5.689700 6.157999 2.065960 2.745817 - 41 H 6.921590 5.682284 6.438478 2.082201 3.300618 - 42 H 7.523481 6.642438 7.614491 3.342216 2.076171 - 43 H 6.675882 5.547976 6.806736 2.791706 2.049762 - 44 H 5.772320 4.344325 4.805634 2.066745 4.590004 - 45 H 5.504712 4.541636 4.510276 2.078974 4.429248 - 46 H 4.118734 2.894280 3.065184 2.037038 4.513601 - 47 H 7.402692 6.964905 8.016204 4.607756 2.057469 - 48 H 6.690379 6.050257 7.400809 4.285116 2.026901 - 49 H 6.033232 5.861532 6.941516 4.480030 2.027092 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.517117 0.000000 - 38 C 2.398468 3.694370 0.000000 - 39 C 3.652509 2.352497 5.428526 0.000000 - 40 H 1.094261 2.175707 2.742973 4.003077 0.000000 - 41 H 1.091431 2.141852 2.564365 4.472045 1.777289 - 42 H 2.153701 1.091907 4.529890 2.570139 2.444827 - 43 H 2.192590 1.101245 4.019633 2.637341 3.099652 - 44 H 2.678523 3.948302 1.090041 5.924768 3.201914 - 45 H 2.647568 4.093085 1.091616 5.842693 2.544099 - 46 H 3.310950 4.428603 1.086219 5.853367 3.667643 - 47 H 3.950274 2.628457 6.000282 1.090830 4.109826 - 48 H 3.979162 2.562114 5.699799 1.084929 4.560605 - 49 H 4.388081 3.274681 5.870701 1.087718 4.646015 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563794 0.000000 - 43 H 2.449398 1.774288 0.000000 - 44 H 2.386636 4.727110 4.062091 0.000000 - 45 H 2.837295 4.755735 4.636152 1.785668 0.000000 - 46 H 3.581482 5.361432 4.671077 1.783794 1.782155 - 47 H 4.703279 2.371820 3.067560 6.464810 6.275349 - 48 H 4.622193 2.850517 2.368486 6.042055 6.270104 - 49 H 5.309364 3.577571 3.590783 6.497913 6.266111 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.554480 0.000000 - 48 H 6.100655 1.789136 0.000000 - 49 H 6.136803 1.784183 1.792114 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3655432 0.3647854 0.3189749 - Leave Link 202 at Thu May 19 01:24:34 2022, MaxMem= 6039797760 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2042.3579176447 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2893 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.19D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 215 - GePol: Fraction of low-weight points (<1% of avg) = 7.43% - GePol: Cavity surface area = 368.004 Ang**2 - GePol: Cavity volume = 453.567 Ang**3 - Leave Link 301 at Thu May 19 01:24:34 2022, MaxMem= 6039797760 cpu: 2.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51019 LenP2D= 108360. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 01:24:36 2022, MaxMem= 6039797760 cpu: 39.4 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 01:24:36 2022, MaxMem= 6039797760 cpu: 5.2 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.012757 -0.009655 -0.006517 - Rot= 1.000000 0.000025 0.000066 -0.000045 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.026734 0.019919 0.014314 - Rot= 1.000000 -0.000048 -0.000136 0.000096 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.28D-01 - Max alpha theta= 1.568 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 01:24:37 2022, MaxMem= 6039797760 cpu: 36.6 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25108347. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.62D-14 for 700. - Iteration 1 A*A^-1 deviation from orthogonality is 5.58D-14 for 700 454. - Iteration 1 A^-1*A deviation from unit magnitude is 2.62D-14 for 454. - Iteration 1 A^-1*A deviation from orthogonality is 1.21D-12 for 2566 2187. - E= -1126.63404748695 - DIIS: error= 6.45D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63404748695 IErMin= 1 ErrMin= 6.45D-04 - ErrMax= 6.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 5.47D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.297 Goal= None Shift= 0.000 - RMSDP=1.58D-04 MaxDP=8.34D-03 OVMax= 6.49D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.58D-04 CP: 1.00D+00 - E= -1126.63490795305 Delta-E= -0.000860466096 Rises=F Damp=F - DIIS: error= 3.67D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63490795305 IErMin= 2 ErrMin= 3.67D-04 - ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 5.47D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 - Coeff-Com: 0.264D+00 0.736D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.263D+00 0.737D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.96D-05 MaxDP=9.62D-04 DE=-8.60D-04 OVMax= 1.74D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.96D-05 CP: 1.00D+00 1.00D+00 - E= -1126.63500639541 Delta-E= -0.000098442360 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63500639541 IErMin= 3 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.10D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: 0.270D-01 0.209D+00 0.764D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.269D-01 0.209D+00 0.764D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=9.47D-06 MaxDP=4.67D-04 DE=-9.84D-05 OVMax= 7.80D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 6.26D-06 CP: 1.00D+00 1.04D+00 1.18D+00 - E= -1126.63501712445 Delta-E= -0.000010729044 Rises=F Damp=F - DIIS: error= 5.67D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63501712445 IErMin= 4 ErrMin= 5.67D-05 - ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.29D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.227D-01-0.114D-01 0.333D+00 0.701D+00 - Coeff: -0.227D-01-0.114D-01 0.333D+00 0.701D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=4.38D-06 MaxDP=2.87D-04 DE=-1.07D-05 OVMax= 4.18D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.17D-06 CP: 1.00D+00 1.05D+00 1.33D+00 1.22D+00 - E= -1126.63502020820 Delta-E= -0.000003083742 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63502020820 IErMin= 5 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.53D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.446D-02-0.188D-01-0.421D-01 0.949D-01 0.971D+00 - Coeff: -0.446D-02-0.188D-01-0.421D-01 0.949D-01 0.971D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=2.23D-06 MaxDP=1.60D-04 DE=-3.08D-06 OVMax= 2.26D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 7.13D-07 CP: 1.00D+00 1.06D+00 1.39D+00 1.43D+00 1.41D+00 - E= -1126.63502047100 Delta-E= -0.000000262801 Rises=F Damp=F - DIIS: error= 2.50D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63502047100 IErMin= 6 ErrMin= 2.50D-06 - ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.496D-03-0.406D-02-0.370D-01-0.292D-01 0.260D+00 0.809D+00 - Coeff: 0.496D-03-0.406D-02-0.370D-01-0.292D-01 0.260D+00 0.809D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=6.41D-07 MaxDP=5.35D-05 DE=-2.63D-07 OVMax= 5.94D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.88D-07 CP: 1.00D+00 1.06D+00 1.41D+00 1.49D+00 1.56D+00 - CP: 1.28D+00 - E= -1126.63502049665 Delta-E= -0.000000025652 Rises=F Damp=F - DIIS: error= 8.46D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63502049665 IErMin= 7 ErrMin= 8.46D-07 - ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.394D-03 0.510D-03-0.158D-02-0.108D-01-0.459D-01 0.133D+00 - Coeff-Com: 0.925D+00 - Coeff: 0.394D-03 0.510D-03-0.158D-02-0.108D-01-0.459D-01 0.133D+00 - Coeff: 0.925D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=2.21D-07 MaxDP=1.70D-05 DE=-2.57D-08 OVMax= 2.44D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.42D-08 CP: 1.00D+00 1.06D+00 1.41D+00 1.51D+00 1.62D+00 - CP: 1.45D+00 1.17D+00 - E= -1126.63502049879 Delta-E= -0.000000002138 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63502049879 IErMin= 8 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.16D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-03 0.415D-03 0.199D-02-0.188D-02-0.363D-01-0.966D-02 - Coeff-Com: 0.350D+00 0.696D+00 - Coeff: 0.110D-03 0.415D-03 0.199D-02-0.188D-02-0.363D-01-0.966D-02 - Coeff: 0.350D+00 0.696D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=4.68D-08 MaxDP=3.27D-06 DE=-2.14D-09 OVMax= 5.92D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.43D-08 CP: 1.00D+00 1.06D+00 1.41D+00 1.51D+00 1.63D+00 - CP: 1.48D+00 1.25D+00 1.07D+00 - E= -1126.63502049903 Delta-E= -0.000000000238 Rises=F Damp=F - DIIS: error= 1.13D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63502049903 IErMin= 9 ErrMin= 1.13D-07 - ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 2.23D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-04 0.821D-04 0.945D-03 0.750D-03-0.785D-02-0.231D-01 - Coeff-Com: 0.381D-02 0.256D+00 0.769D+00 - Coeff: -0.122D-04 0.821D-04 0.945D-03 0.750D-03-0.785D-02-0.231D-01 - Coeff: 0.381D-02 0.256D+00 0.769D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=1.67D-08 MaxDP=1.10D-06 DE=-2.38D-10 OVMax= 2.56D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 4.79D-09 CP: 1.00D+00 1.06D+00 1.41D+00 1.52D+00 1.63D+00 - CP: 1.49D+00 1.28D+00 1.20D+00 1.13D+00 - E= -1126.63502049908 Delta-E= -0.000000000060 Rises=F Damp=F - DIIS: error= 2.70D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63502049908 IErMin=10 ErrMin= 2.70D-08 - ErrMax= 2.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 2.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-04-0.193D-04 0.653D-04 0.398D-03 0.140D-02-0.476D-02 - Coeff-Com: -0.325D-01-0.107D-01 0.158D+00 0.889D+00 - Coeff: -0.138D-04-0.193D-04 0.653D-04 0.398D-03 0.140D-02-0.476D-02 - Coeff: -0.325D-01-0.107D-01 0.158D+00 0.889D+00 - Gap= 0.490 Goal= None Shift= 0.000 - RMSDP=4.18D-09 MaxDP=3.16D-07 DE=-5.98D-11 OVMax= 8.39D-07 - - Error on total polarization charges = 0.00160 - SCF Done: E(RwB97X) = -1126.63502050 A.U. after 10 cycles - NFock= 10 Conv=0.42D-08 -V/T= 2.0042 - KE= 1.121948100854D+03 PE=-6.686540247825D+03 EE= 2.395599208827D+03 - Leave Link 502 at Thu May 19 01:31:38 2022, MaxMem= 6039797760 cpu: 11711.1 elap: 420.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51019 LenP2D= 108360. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 200 - Leave Link 701 at Thu May 19 01:31:42 2022, MaxMem= 6039797760 cpu: 134.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 01:31:43 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 01:34:56 2022, MaxMem= 6039797760 cpu: 5420.8 elap: 193.9 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45099209D+02 1.59003937D+02 8.87937916D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000494676 -0.002756689 0.002149377 - 2 8 0.002153655 -0.000884086 0.003981116 - 3 8 -0.000393950 -0.001175448 0.000279727 - 4 6 0.004235960 0.004372344 -0.011155248 - 5 6 -0.000833055 0.001025951 0.000579219 - 6 6 -0.001587239 -0.001217917 0.008506554 - 7 6 0.001769847 -0.001187979 0.000659831 - 8 1 -0.007826365 -0.001943019 0.010131595 - 9 1 0.000613011 0.000627618 -0.001233278 - 10 1 -0.000588964 0.000436235 0.000125674 - 11 1 -0.000027436 0.000065059 -0.000185941 - 12 1 0.560813013 -0.739737713 -0.334639463 - 13 1 0.001024053 -0.000305839 -0.000092679 - 14 1 -0.000636935 -0.000489983 0.000328165 - 15 1 0.000706666 -0.000202285 0.000230550 - 16 1 -0.000048535 0.000077183 0.000028547 - 17 1 -0.000383499 0.000154063 -0.000176824 - 18 8 -0.000522386 0.000294283 0.000586716 - 19 8 -0.001018934 0.000645423 -0.001519250 - 20 6 0.000440537 0.000570772 0.000668559 - 21 6 -0.000236854 -0.000957413 0.000440893 - 22 6 0.000422321 -0.000730095 -0.000331164 - 23 6 0.000294192 -0.000018185 0.000413239 - 24 1 -0.000089636 -0.000229221 -0.000071584 - 25 1 -0.000133866 -0.000013015 -0.000183069 - 26 1 0.000133716 0.000044209 0.000319244 - 27 1 0.000532602 0.000288004 0.000283257 - 28 1 -0.000034840 0.000014073 -0.000392112 - 29 1 0.000416785 0.000056264 -0.000092991 - 30 1 0.000337862 0.000114215 -0.000512596 - 31 1 -0.000118266 -0.000294722 0.000069160 - 32 1 -0.000256469 0.000182737 -0.000312831 - 33 1 0.000068262 -0.000115588 0.000085083 - 34 8 0.004061000 0.001716565 -0.006238472 - 35 8 -0.000244241 -0.007530894 0.006892045 - 36 6 -0.002711605 0.002697567 -0.000938236 - 37 6 -0.008050152 -0.003115337 0.002836013 - 38 6 -0.000300738 -0.000493859 -0.000407865 - 39 6 0.005660434 0.002384098 0.001263320 - 40 1 0.000518164 0.000973546 -0.001051322 - 41 1 -0.000692450 -0.000522742 0.000665576 - 42 1 0.000949358 -0.001126026 0.000710769 - 43 1 -0.562913117 0.492112184 -0.201178712 - 44 1 -0.000497555 -0.000257089 -0.000148881 - 45 1 0.000167237 -0.000313679 -0.000073221 - 46 1 -0.000208135 0.000293138 0.000571822 - 47 1 -0.000235961 0.001276192 -0.000942910 - 48 1 0.005875164 0.253952203 0.520928559 - 49 1 -0.000107981 0.001244898 -0.001855959 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.739737713 RMS 0.113984607 - Leave Link 716 at Thu May 19 01:34:57 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 1.371821671 RMS 0.227420900 - Search for a local minimum. - Step number 42 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .22742D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 37 - ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 - ITU= 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 0 - ITU= 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.59896. - Iteration 1 RMS(Cart)= 0.00892937 RMS(Int)= 0.00002508 - Iteration 2 RMS(Cart)= 0.00003990 RMS(Int)= 0.00000164 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 - ITry= 1 IFail=0 DXMaxC= 5.52D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96033 -1.10612 -0.00562 0.00000 -0.00562 3.95471 - R2 3.93647 -0.00267 -0.00117 0.00000 -0.00117 3.93530 - R3 3.97498 0.01253 -0.00019 0.00000 -0.00019 3.97479 - R4 3.96478 -0.01328 0.00031 0.00000 0.00031 3.96509 - R5 3.93617 -0.08646 -0.00226 0.00000 -0.00226 3.93391 - R6 3.95543 -0.61112 -0.00377 0.00000 -0.00377 3.95166 - R7 2.70092 -0.04519 0.00067 0.00000 0.00067 2.70159 - R8 2.70116 -0.28994 0.00262 0.00000 0.00262 2.70378 - R9 2.69418 0.16827 0.00118 0.00000 0.00118 2.69536 - R10 2.70165 -0.00070 0.00014 0.00000 0.00014 2.70180 - R11 2.84272 0.20776 0.00284 0.00000 0.00284 2.84556 - R12 2.10946 -0.00485 -0.00034 0.00000 -0.00034 2.10913 - R13 2.06398 -0.00412 -0.00000 0.00000 -0.00000 2.06398 - R14 2.06359 0.00502 0.00005 0.00000 0.00005 2.06364 - R15 2.06863 -0.01031 -0.00001 0.00000 -0.00001 2.06862 - R16 2.03347 0.25633 0.00390 0.00000 0.00390 2.03737 - R17 2.05425 0.00023 -0.00008 0.00000 -0.00008 2.05417 - R18 2.06075 -0.00021 0.00002 0.00000 0.00002 2.06077 - R19 2.05369 0.00356 0.00011 0.00000 0.00011 2.05379 - R20 2.06146 0.00574 -0.00005 0.00000 -0.00005 2.06140 - R21 2.06452 -0.00947 -0.00004 0.00000 -0.00004 2.06448 - R22 2.70442 0.00303 -0.00033 0.00000 -0.00033 2.70409 - R23 2.70122 -0.00410 0.00006 0.00000 0.00006 2.70129 - R24 2.69923 -0.01800 0.00016 0.00000 0.00016 2.69939 - R25 2.70490 0.01053 -0.00008 0.00000 -0.00008 2.70482 - R26 2.84444 0.01106 0.00018 0.00000 0.00018 2.84462 - R27 2.06732 -0.00495 0.00009 0.00000 0.00009 2.06741 - R28 2.06404 0.00131 -0.00003 0.00000 -0.00003 2.06401 - R29 2.06378 -0.00314 -0.00001 0.00000 -0.00001 2.06377 - R30 2.06696 0.00939 -0.00006 0.00000 -0.00006 2.06690 - R31 2.06260 -0.00083 -0.00011 0.00000 -0.00011 2.06249 - R32 2.06529 0.00276 0.00009 0.00000 0.00009 2.06538 - R33 2.05314 -0.00334 -0.00004 0.00000 -0.00004 2.05310 - R34 2.06517 0.01019 0.00005 0.00000 0.00005 2.06521 - R35 2.05285 -0.00018 -0.00006 0.00000 -0.00006 2.05279 - R36 2.06039 -0.00721 0.00000 0.00000 0.00000 2.06039 - R37 2.72067 -0.02219 -0.00277 0.00000 -0.00277 2.71790 - R38 2.70340 0.02354 0.00003 0.00000 0.00003 2.70342 - R39 2.68498 0.24550 0.00012 0.00000 0.00012 2.68509 - R40 2.67186 -0.02308 0.00574 0.00000 0.00574 2.67761 - R41 2.86694 0.26386 -0.00055 0.00000 -0.00054 2.86639 - R42 2.06785 0.00099 -0.00004 0.00000 -0.00004 2.06782 - R43 2.06251 0.00288 0.00008 0.00000 0.00008 2.06258 - R44 2.06341 -0.00171 -0.00009 0.00000 -0.00009 2.06331 - R45 2.08105 0.76231 0.00009 0.00000 0.00009 2.08115 - R46 2.05988 -0.00355 0.00005 0.00000 0.00005 2.05993 - R47 2.06285 -0.00055 -0.00010 0.00000 -0.00010 2.06275 - R48 2.05266 0.01139 0.00002 0.00000 0.00002 2.05267 - R49 2.06137 0.00523 -0.00007 0.00000 -0.00007 2.06129 - R50 2.05022 -0.08613 0.00156 0.00000 0.00156 2.05178 - R51 2.05549 -0.01109 -0.00006 0.00000 -0.00006 2.05543 - A1 1.36769 0.08793 0.00163 0.00000 0.00164 1.36932 - A2 1.62311 0.43468 0.00384 0.00000 0.00384 1.62695 - A3 1.64459 -0.45479 -0.00444 0.00000 -0.00444 1.64015 - A4 1.68382 -0.93279 -0.00662 0.00000 -0.00662 1.67721 - A5 1.62781 0.10337 0.00142 0.00000 0.00142 1.62924 - A6 1.68775 0.07714 0.00105 0.00000 0.00105 1.68880 - A7 1.61794 -0.29601 -0.00302 0.00000 -0.00302 1.61492 - A8 1.35022 -0.01645 -0.00015 0.00000 -0.00015 1.35007 - A9 1.67176 0.20945 0.00076 0.00000 0.00076 1.67251 - A10 1.64818 0.46422 0.00226 0.00000 0.00226 1.65044 - A11 1.63851 0.09268 -0.00059 0.00000 -0.00059 1.63792 - A12 1.35853 0.10363 0.00255 0.00000 0.00255 1.36109 - A13 1.96978 0.20886 -0.00007 0.00000 -0.00007 1.96971 - A14 2.22742 -1.37182 -0.00878 0.00000 -0.00878 2.21864 - A15 1.95422 0.97520 0.00790 0.00000 0.00790 1.96212 - A16 1.97167 -0.11261 -0.00106 0.00000 -0.00106 1.97062 - A17 2.23531 -0.03746 -0.00096 0.00000 -0.00096 2.23436 - A18 1.97261 0.18755 0.00227 0.00000 0.00227 1.97488 - A19 1.89916 -0.05414 0.00000 0.00000 0.00000 1.89916 - A20 1.89126 0.06312 0.00058 0.00000 0.00058 1.89184 - A21 1.91254 -0.03215 -0.00038 0.00000 -0.00038 1.91216 - A22 1.93350 -0.15252 -0.00124 0.00000 -0.00124 1.93227 - A23 1.91560 0.18545 0.00102 0.00000 0.00102 1.91662 - A24 1.91151 -0.01162 0.00000 0.00000 0.00000 1.91151 - A25 1.87889 -0.29471 -0.00168 0.00000 -0.00168 1.87722 - A26 1.91554 0.03694 -0.00008 0.00000 -0.00008 1.91546 - A27 1.90722 0.14109 0.00096 0.00000 0.00096 1.90819 - A28 1.91148 -0.03368 -0.00023 0.00000 -0.00023 1.91125 - A29 1.95164 0.18675 0.00128 0.00000 0.00128 1.95292 - A30 1.89892 -0.03725 -0.00027 0.00000 -0.00027 1.89864 - A31 1.88916 -0.59716 0.00278 0.00000 0.00279 1.89195 - A32 1.88966 -0.05389 -0.00164 0.00000 -0.00164 1.88802 - A33 1.91289 0.24664 0.00055 0.00000 0.00055 1.91344 - A34 1.93799 -0.12466 -0.00344 0.00000 -0.00344 1.93455 - A35 1.90924 0.49656 0.00179 0.00000 0.00180 1.91104 - A36 1.92437 0.01953 -0.00001 0.00000 -0.00001 1.92436 - A37 1.86957 -0.00343 -0.00005 0.00000 -0.00005 1.86952 - A38 1.91080 -0.00936 0.00014 0.00000 0.00014 1.91094 - A39 1.92758 0.01114 0.00002 0.00000 0.00002 1.92760 - A40 1.92070 -0.00389 -0.00008 0.00000 -0.00008 1.92061 - A41 1.91822 0.00311 -0.00005 0.00000 -0.00005 1.91817 - A42 1.91650 0.00222 0.00002 0.00000 0.00002 1.91652 - A43 1.98846 0.00783 0.00025 0.00000 0.00025 1.98871 - A44 2.23534 0.00240 -0.00059 0.00000 -0.00059 2.23475 - A45 1.96473 -0.00351 0.00027 0.00000 0.00027 1.96500 - A46 1.97559 0.02078 -0.00003 0.00000 -0.00003 1.97556 - A47 2.21999 -0.04224 0.00023 0.00000 0.00023 2.22023 - A48 1.97744 0.01414 -0.00011 0.00000 -0.00011 1.97733 - A49 1.88064 -0.01533 -0.00004 0.00000 -0.00004 1.88059 - A50 1.90237 0.01372 0.00003 0.00000 0.00003 1.90240 - A51 1.91789 0.00130 -0.00005 0.00000 -0.00005 1.91783 - A52 1.94323 0.01050 -0.00005 0.00000 -0.00005 1.94318 - A53 1.91630 -0.01030 0.00016 0.00000 0.00016 1.91646 - A54 1.90328 0.00017 -0.00004 0.00000 -0.00004 1.90324 - A55 1.87698 -0.01553 -0.00025 0.00000 -0.00025 1.87673 - A56 1.91717 0.00341 0.00004 0.00000 0.00004 1.91721 - A57 1.90453 0.00373 0.00019 0.00000 0.00019 1.90471 - A58 1.91394 0.00363 -0.00018 0.00000 -0.00018 1.91377 - A59 1.94850 0.00969 0.00019 0.00000 0.00019 1.94869 - A60 1.90254 -0.00493 0.00000 0.00000 0.00000 1.90255 - A61 1.91225 0.00076 0.00020 0.00000 0.00020 1.91245 - A62 1.91993 -0.01015 -0.00009 0.00000 -0.00009 1.91984 - A63 1.87608 0.00587 -0.00001 0.00000 -0.00001 1.87607 - A64 1.91371 0.00009 -0.00004 0.00000 -0.00004 1.91367 - A65 1.92016 0.00216 -0.00001 0.00000 -0.00001 1.92015 - A66 1.92141 0.00133 -0.00006 0.00000 -0.00006 1.92135 - A67 1.92388 -0.01163 -0.00011 0.00000 -0.00011 1.92377 - A68 1.87549 0.00359 0.00009 0.00000 0.00009 1.87558 - A69 1.91139 0.01555 -0.00005 0.00000 -0.00005 1.91134 - A70 1.91676 -0.00577 0.00004 0.00000 0.00004 1.91679 - A71 1.91527 -0.00338 -0.00002 0.00000 -0.00002 1.91525 - A72 1.92073 0.00183 0.00005 0.00000 0.00005 1.92078 - A73 1.96322 0.01580 0.00009 0.00000 0.00008 1.96330 - A74 2.22537 -0.17220 -0.00028 0.00000 -0.00028 2.22509 - A75 1.97851 0.20679 0.00074 0.00000 0.00074 1.97925 - A76 2.01343 -0.03312 -0.00534 0.00000 -0.00535 2.00808 - A77 2.20686 -0.81102 -0.00205 0.00000 -0.00205 2.20481 - A78 1.95781 0.74114 0.00706 0.00000 0.00706 1.96487 - A79 1.89339 -0.25995 -0.00332 0.00000 -0.00332 1.89007 - A80 1.89308 0.14267 0.00267 0.00000 0.00267 1.89576 - A81 1.91874 0.00164 -0.00061 0.00000 -0.00061 1.91813 - A82 1.95180 0.16266 0.00060 0.00000 0.00060 1.95240 - A83 1.90768 -0.00900 0.00111 0.00000 0.00111 1.90879 - A84 1.89908 -0.03793 -0.00046 0.00000 -0.00046 1.89862 - A85 1.86843 -0.01951 0.00492 0.00000 0.00492 1.87335 - A86 1.93301 -0.04295 -0.00187 0.00000 -0.00187 1.93114 - A87 1.88597 0.08037 -0.00103 0.00000 -0.00103 1.88493 - A88 1.92352 0.03647 -0.00128 0.00000 -0.00128 1.92224 - A89 1.96815 -0.09431 -0.00423 0.00000 -0.00423 1.96392 - A90 1.88493 0.03873 0.00338 0.00000 0.00338 1.88831 - A91 1.90965 0.01638 -0.00005 0.00000 -0.00005 1.90960 - A92 1.92523 0.01083 0.00008 0.00000 0.00008 1.92531 - A93 1.87237 -0.00995 -0.00003 0.00000 -0.00003 1.87234 - A94 1.91756 -0.00265 0.00003 0.00000 0.00003 1.91759 - A95 1.92163 -0.00677 -0.00006 0.00000 -0.00006 1.92158 - A96 1.91694 -0.00787 0.00002 0.00000 0.00002 1.91696 - A97 1.91613 0.07300 -0.00161 0.00000 -0.00161 1.91453 - A98 1.87952 0.02870 0.01032 0.00000 0.01032 1.88984 - A99 1.87690 -0.09192 -0.00206 0.00000 -0.00206 1.87484 - A100 1.93089 0.19344 -0.00272 0.00000 -0.00271 1.92818 - A101 1.91926 0.00338 -0.00013 0.00000 -0.00013 1.91913 - A102 1.93988 -0.21160 -0.00362 0.00000 -0.00362 1.93627 - A103 2.99550 0.19130 0.00306 0.00000 0.00306 2.99856 - A104 3.01228 -0.36686 -0.00281 0.00000 -0.00281 3.00947 - A105 3.30693 -0.49811 -0.00278 0.00000 -0.00278 3.30416 - A106 2.95553 0.43771 0.00396 0.00000 0.00396 2.95949 - A107 2.96099 -0.09452 0.00022 0.00000 0.00021 2.96120 - A108 3.27538 -0.11100 -0.00124 0.00000 -0.00124 3.27414 - D1 0.19013 -0.06133 -0.00070 0.00000 -0.00070 0.18943 - D2 2.75362 -0.04294 0.00039 0.00000 0.00039 2.75401 - D3 1.86966 -0.06745 -0.00034 0.00000 -0.00035 1.86931 - D4 -1.85004 -0.04907 0.00075 0.00000 0.00074 -1.84930 - D5 -2.77086 0.03319 -0.00092 0.00000 -0.00091 -2.77177 - D6 -0.20737 0.05158 0.00017 0.00000 0.00018 -0.20719 - D7 -1.40572 0.04355 0.00090 0.00000 0.00089 -1.40483 - D8 1.15777 0.06194 0.00199 0.00000 0.00198 1.15975 - D9 0.29396 0.22188 0.00169 0.00000 0.00168 0.29564 - D10 2.92319 0.35834 0.00291 0.00000 0.00291 2.92610 - D11 -2.66158 -0.21583 -0.00227 0.00000 -0.00227 -2.66385 - D12 -0.03235 -0.07937 -0.00104 0.00000 -0.00104 -0.03339 - D13 -1.30640 -0.21874 -0.00223 0.00000 -0.00223 -1.30863 - D14 1.32283 -0.08228 -0.00100 0.00000 -0.00100 1.32183 - D15 1.97051 -0.66872 -0.00442 0.00000 -0.00442 1.96609 - D16 -1.68344 -0.53226 -0.00319 0.00000 -0.00319 -1.68664 - D17 1.87671 0.06143 0.00067 0.00000 0.00067 1.87738 - D18 -1.75751 0.07711 0.00062 0.00000 0.00062 -1.75689 - D19 0.19873 0.00557 -0.00008 0.00000 -0.00008 0.19864 - D20 2.84769 0.02124 -0.00014 0.00000 -0.00014 2.84755 - D21 -1.41907 -0.04227 0.00070 0.00000 0.00070 -1.41837 - D22 1.22989 -0.02660 0.00065 0.00000 0.00065 1.23054 - D23 -2.78388 -0.19929 -0.00211 0.00000 -0.00211 -2.78599 - D24 -0.13492 -0.18361 -0.00216 0.00000 -0.00216 -0.13709 - D25 -2.67675 -0.21135 -0.00304 0.00000 -0.00304 -2.67978 - D26 -0.06008 -0.22058 -0.00286 0.00000 -0.00286 -0.06294 - D27 -1.30448 -0.07296 -0.00093 0.00000 -0.00093 -1.30541 - D28 1.31218 -0.08219 -0.00076 0.00000 -0.00076 1.31142 - D29 0.29878 0.01476 0.00029 0.00000 0.00029 0.29907 - D30 2.91544 0.00552 0.00046 0.00000 0.00046 2.91590 - D31 1.95801 0.20854 0.00118 0.00000 0.00118 1.95920 - D32 -1.70851 0.19931 0.00136 0.00000 0.00136 -1.70715 - D33 1.98398 -0.71058 -0.00487 0.00000 -0.00487 1.97911 - D34 -1.69593 -0.53116 -0.00346 0.00000 -0.00346 -1.69939 - D35 -1.31522 -0.29761 -0.00154 0.00000 -0.00154 -1.31676 - D36 1.28805 -0.11818 -0.00013 0.00000 -0.00013 1.28792 - D37 -2.67081 -0.29920 -0.00137 0.00000 -0.00137 -2.67219 - D38 -0.06754 -0.11977 0.00004 0.00000 0.00004 -0.06750 - D39 0.31326 0.14430 0.00085 0.00000 0.00085 0.31411 - D40 2.91654 0.32373 0.00226 0.00000 0.00226 2.91879 - D41 -1.45517 0.29861 0.00257 0.00000 0.00257 -1.45260 - D42 1.16928 0.30076 0.00369 0.00000 0.00368 1.17296 - D43 -2.82677 0.26506 0.00139 0.00000 0.00139 -2.82538 - D44 -0.20232 0.26721 0.00251 0.00000 0.00251 -0.19981 - D45 1.82470 0.16096 0.00010 0.00000 0.00010 1.82480 - D46 -1.83404 0.16310 0.00122 0.00000 0.00122 -1.83282 - D47 0.16709 0.03751 -0.00037 0.00000 -0.00036 0.16673 - D48 2.79154 0.03966 0.00076 0.00000 0.00076 2.79230 - D49 -0.60865 -0.09450 -0.00021 0.00000 -0.00021 -0.60886 - D50 1.49503 -0.27320 -0.00136 0.00000 -0.00136 1.49367 - D51 -2.70326 -0.26837 -0.00123 0.00000 -0.00123 -2.70449 - D52 3.01850 0.65612 0.00417 0.00000 0.00417 3.02267 - D53 -1.16101 0.47743 0.00302 0.00000 0.00302 -1.15799 - D54 0.92389 0.48226 0.00315 0.00000 0.00315 0.92704 - D55 -1.51451 0.67714 0.00537 0.00000 0.00536 -1.50915 - D56 0.58783 0.15200 0.00189 0.00000 0.00189 0.58972 - D57 2.68757 0.28873 0.00121 0.00000 0.00121 2.68878 - D58 1.05315 0.49795 0.00433 0.00000 0.00434 1.05749 - D59 -3.12770 -0.02719 0.00086 0.00000 0.00086 -3.12684 - D60 -1.02796 0.10955 0.00018 0.00000 0.00018 -1.02778 - D61 -0.69224 -0.17099 -0.00130 0.00000 -0.00130 -0.69354 - D62 -2.77151 0.02211 0.00001 0.00000 0.00001 -2.77150 - D63 1.43072 -0.04030 -0.00020 0.00000 -0.00020 1.43052 - D64 2.88204 -0.23268 -0.00152 0.00000 -0.00152 2.88053 - D65 0.80278 -0.03959 -0.00021 0.00000 -0.00021 0.80257 - D66 -1.27818 -0.10199 -0.00041 0.00000 -0.00041 -1.27859 - D67 0.48489 -0.02894 -0.00020 0.00000 -0.00020 0.48469 - D68 2.56712 -0.04074 -0.00026 0.00000 -0.00026 2.56686 - D69 -1.60374 -0.03694 -0.00013 0.00000 -0.00013 -1.60387 - D70 3.11390 0.03588 0.00023 0.00000 0.00023 3.11413 - D71 -1.08706 0.02408 0.00018 0.00000 0.00018 -1.08688 - D72 1.02526 0.02788 0.00030 0.00000 0.00030 1.02557 - D73 0.83976 0.08840 0.00098 0.00000 0.00098 0.84074 - D74 2.92161 -0.05858 -0.00022 0.00000 -0.00022 2.92139 - D75 -1.25531 -0.00685 0.00011 0.00000 0.00011 -1.25520 - D76 -1.23768 0.13627 0.00101 0.00000 0.00101 -1.23666 - D77 0.84417 -0.01070 -0.00019 0.00000 -0.00019 0.84398 - D78 2.95044 0.04102 0.00014 0.00000 0.00014 2.95058 - D79 2.93247 0.12733 0.00114 0.00000 0.00114 2.93360 - D80 -1.26887 -0.01965 -0.00007 0.00000 -0.00007 -1.26894 - D81 0.83740 0.03207 0.00027 0.00000 0.00027 0.83767 - D82 -0.62366 -0.01335 -0.00009 0.00000 -0.00009 -0.62375 - D83 1.48734 -0.00183 -0.00017 0.00000 -0.00017 1.48718 - D84 -2.71110 0.00752 -0.00023 0.00000 -0.00023 -2.71132 - D85 2.93293 -0.02769 0.00021 0.00000 0.00021 2.93313 - D86 -1.23926 -0.01617 0.00013 0.00000 0.00013 -1.23912 - D87 0.84549 -0.00681 0.00007 0.00000 0.00007 0.84556 - D88 2.51211 -0.00729 0.00010 0.00000 0.00010 2.51222 - D89 -1.66612 -0.01308 0.00013 0.00000 0.00013 -1.66599 - D90 0.42593 -0.01376 0.00001 0.00000 0.00001 0.42594 - D91 -1.11668 0.01079 0.00005 0.00000 0.00005 -1.11663 - D92 0.98827 0.00500 0.00008 0.00000 0.00008 0.98835 - D93 3.08033 0.00433 -0.00005 0.00000 -0.00005 3.08028 - D94 -0.70963 -0.02414 -0.00028 0.00000 -0.00028 -0.70992 - D95 -2.79165 -0.02126 0.00005 0.00000 0.00005 -2.79160 - D96 1.40680 -0.01956 -0.00009 0.00000 -0.00009 1.40671 - D97 2.88160 0.00196 -0.00054 0.00000 -0.00054 2.88107 - D98 0.79959 0.00485 -0.00020 0.00000 -0.00020 0.79939 - D99 -1.28515 0.00654 -0.00035 0.00000 -0.00035 -1.28549 - D100 -1.55740 0.00939 -0.00019 0.00000 -0.00019 -1.55760 - D101 0.53093 -0.00208 -0.00016 0.00000 -0.00016 0.53077 - D102 2.61696 0.01097 -0.00007 0.00000 -0.00007 2.61689 - D103 1.05880 0.00178 0.00000 0.00000 0.00000 1.05880 - D104 -3.13606 -0.00969 0.00004 0.00000 0.00004 -3.13602 - D105 -1.05002 0.00336 0.00013 0.00000 0.00013 -1.04989 - D106 0.85217 0.01243 0.00016 0.00000 0.00016 0.85233 - D107 2.93624 0.00944 -0.00003 0.00000 -0.00003 2.93621 - D108 -1.23649 0.01203 -0.00002 0.00000 -0.00002 -1.23651 - D109 -1.23306 -0.00089 0.00019 0.00000 0.00019 -1.23287 - D110 0.85102 -0.00388 -0.00001 0.00000 -0.00001 0.85101 - D111 2.96147 -0.00129 0.00000 0.00000 0.00000 2.96147 - D112 2.94062 -0.00106 0.00016 0.00000 0.00016 2.94078 - D113 -1.25850 -0.00405 -0.00003 0.00000 -0.00003 -1.25853 - D114 0.85196 -0.00146 -0.00002 0.00000 -0.00002 0.85193 - D115 -0.70718 -0.15731 0.00034 0.00000 0.00034 -0.70684 - D116 1.41631 -0.03026 0.00067 0.00000 0.00067 1.41698 - D117 -2.79234 0.01006 0.00136 0.00000 0.00136 -2.79099 - D118 2.89339 -0.19636 -0.00056 0.00000 -0.00056 2.89283 - D119 -1.26630 -0.06931 -0.00023 0.00000 -0.00023 -1.26654 - D120 0.80823 -0.02898 0.00045 0.00000 0.00045 0.80868 - D121 2.57721 -0.07163 -0.00073 0.00000 -0.00073 2.57648 - D122 -1.59457 -0.05752 -0.00067 0.00000 -0.00067 -1.59524 - D123 0.49288 -0.06687 -0.00062 0.00000 -0.00062 0.49226 - D124 -1.10657 0.05951 0.00052 0.00000 0.00052 -1.10605 - D125 1.00483 0.07363 0.00058 0.00000 0.00058 1.00541 - D126 3.09228 0.06428 0.00063 0.00000 0.00063 3.09291 - D127 -0.57440 -0.17127 -0.00143 0.00000 -0.00142 -0.57583 - D128 -2.67186 -0.17882 -0.00182 0.00000 -0.00182 -2.67368 - D129 1.55000 -0.24974 -0.00423 0.00000 -0.00423 1.54577 - D130 3.01111 0.25541 -0.00025 0.00000 -0.00026 3.01085 - D131 0.91365 0.24786 -0.00065 0.00000 -0.00066 0.91300 - D132 -1.14768 0.17694 -0.00306 0.00000 -0.00306 -1.15074 - D133 2.55770 0.17208 0.00013 0.00000 0.00013 2.55783 - D134 -1.62207 0.46637 0.00217 0.00000 0.00217 -1.61990 - D135 0.46992 0.18110 0.00241 0.00000 0.00241 0.47233 - D136 -1.08732 -0.00085 -0.00178 0.00000 -0.00178 -1.08910 - D137 1.01609 0.29344 0.00026 0.00000 0.00026 1.01635 - D138 3.10808 0.00816 0.00050 0.00000 0.00050 3.10858 - D139 0.81659 0.16611 0.00224 0.00000 0.00224 0.81883 - D140 2.92011 0.12317 0.00223 0.00000 0.00223 2.92234 - D141 -1.25527 0.13455 0.00279 0.00000 0.00279 -1.25248 - D142 -1.27050 0.05891 0.00072 0.00000 0.00072 -1.26977 - D143 0.83301 0.01597 0.00072 0.00000 0.00072 0.83373 - D144 2.94082 0.02735 0.00128 0.00000 0.00128 2.94210 - D145 2.90868 0.00793 0.00017 0.00000 0.00017 2.90885 - D146 -1.27100 -0.03500 0.00016 0.00000 0.00016 -1.27083 - D147 0.83681 -0.02363 0.00073 0.00000 0.00072 0.83754 - Item Value Threshold Converged? - Maximum Force 1.371822 0.000015 NO - RMS Force 0.227421 0.000010 NO - Maximum Displacement 0.055166 0.000060 NO - RMS Displacement 0.008936 0.000040 NO - Predicted change in Energy=-8.801828D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 01:34:57 2022, MaxMem= 6039797760 cpu: 2.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364201 42.095906 23.445359 - 2 8 0 37.083380 43.729617 23.180652 - 3 8 0 39.550683 43.669097 24.119161 - 4 6 0 37.745758 44.986284 23.341439 - 5 6 0 38.799637 44.846790 24.407896 - 6 6 0 35.961897 43.813094 22.296102 - 7 6 0 40.782182 43.596470 24.841840 - 8 1 0 38.207087 45.268700 22.365171 - 9 1 0 37.019689 45.747293 23.635739 - 10 1 0 39.457357 45.718276 24.386798 - 11 1 0 38.360524 44.760688 25.406927 - 12 1 0 36.314689 44.131587 21.328393 - 13 1 0 35.503440 42.829316 22.236056 - 14 1 0 35.245876 44.540555 22.679935 - 15 1 0 41.256606 42.656712 24.571734 - 16 1 0 41.421246 44.433351 24.556927 - 17 1 0 40.595292 43.622958 25.917888 - 18 8 0 39.689361 40.627461 24.160747 - 19 8 0 37.535172 41.596761 25.307120 - 20 6 0 39.212410 39.926872 25.313699 - 21 6 0 38.447843 40.907061 26.162592 - 22 6 0 40.652865 39.874519 23.420413 - 23 6 0 36.518094 42.307776 26.020361 - 24 1 0 38.574721 39.099308 24.989077 - 25 1 0 40.055890 39.525975 25.880073 - 26 1 0 37.896277 40.369993 26.937195 - 27 1 0 39.112782 41.633936 26.637793 - 28 1 0 41.541525 39.714601 24.033533 - 29 1 0 40.229461 38.910135 23.128460 - 30 1 0 40.909723 40.452107 22.536784 - 31 1 0 36.969163 43.062867 26.668994 - 32 1 0 35.879260 42.788134 25.284715 - 33 1 0 35.936422 41.607217 26.620076 - 34 8 0 37.141462 40.781679 22.391163 - 35 8 0 39.204304 42.159940 21.531477 - 36 6 0 37.744515 40.332697 21.165067 - 37 6 0 38.445650 41.512635 20.519367 - 38 6 0 36.189085 39.858575 22.927300 - 39 6 0 40.040379 43.180954 21.015539 - 40 1 0 38.441138 39.520831 21.395184 - 41 1 0 36.975240 39.954738 20.489290 - 42 1 0 39.095303 41.168121 19.712265 - 43 1 0 37.738657 42.246726 20.102084 - 44 1 0 35.357632 39.750355 22.230721 - 45 1 0 36.657672 38.887844 23.099384 - 46 1 0 35.836169 40.269546 23.868812 - 47 1 0 40.768331 42.747746 20.328341 - 48 1 0 39.415937 43.904737 20.500686 - 49 1 0 40.552613 43.639361 21.858473 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.092745 0.000000 - 3 O 2.082469 2.640463 0.000000 - 4 C 2.957626 1.429618 2.365922 0.000000 - 5 C 2.946769 2.387413 1.426323 1.505806 0.000000 - 6 C 3.168689 1.430777 4.027861 2.377239 3.685237 - 7 C 3.169934 4.056896 1.429730 3.660964 2.383714 - 8 H 3.355311 2.072801 2.727721 1.116101 2.168374 - 9 H 3.895713 2.069342 3.310366 1.092210 2.139006 - 10 H 3.899085 3.323450 2.068689 2.134985 1.092029 - 11 H 3.308901 2.765954 2.065524 2.166811 1.094667 - 12 H 3.581346 2.045319 4.298132 2.613584 4.021172 - 13 H 3.191278 2.049150 4.542190 3.301874 4.433059 - 14 H 4.035608 2.069966 4.621923 2.624056 3.963439 - 15 H 3.154240 4.527918 2.034679 4.389372 3.295448 - 16 H 4.005590 4.605047 2.067542 3.910545 2.658190 - 17 H 3.663748 4.453915 2.080565 4.076345 2.646170 - 18 O 2.103369 4.168344 3.045080 4.842334 4.319194 - 19 O 2.098235 3.045498 3.125398 3.923916 3.601412 - 20 C 2.985777 4.852167 3.942791 5.624814 5.019607 - 21 C 2.967104 4.326724 3.608422 5.009180 4.327145 - 22 C 3.189540 5.259323 4.012715 5.881126 5.397505 - 23 C 3.175474 3.225698 3.829406 3.982234 3.775192 - 24 H 3.377423 5.189823 4.753129 6.169147 5.781169 - 25 H 3.923543 5.813200 4.530067 6.449523 5.661851 - 26 H 3.923092 5.104850 4.643540 5.853397 5.220644 - 27 H 3.311409 4.523514 3.267590 4.896218 3.923383 - 28 H 4.013970 6.059935 4.428186 6.532801 5.830735 - 29 H 3.705234 5.755689 4.908152 6.567628 6.239009 - 30 H 3.163426 5.079127 3.834050 5.587209 5.221759 - 31 H 3.643208 3.553326 3.678778 3.921129 3.412562 - 32 H 3.168177 2.600649 3.951450 3.477355 3.679060 - 33 H 4.026383 4.201158 4.854771 5.043932 4.856601 - 34 O 2.081733 3.052377 4.138539 4.352804 4.831345 - 35 O 2.091128 3.111588 3.015567 3.659445 3.956856 - 36 C 2.948330 4.004841 4.808377 5.137360 5.657408 - 37 C 2.984672 3.721992 4.339349 4.529920 5.134448 - 38 C 3.163094 3.981069 5.219286 5.374768 5.821463 - 39 C 3.144985 3.705751 3.179711 3.732870 3.977756 - 40 H 3.292438 4.769201 5.085199 5.843170 6.129502 - 41 H 3.905401 4.637330 5.797011 5.834801 6.528099 - 42 H 3.915519 4.758025 5.087533 5.437880 5.972351 - 43 H 3.404635 3.479359 4.630712 4.242482 5.140626 - 44 H 4.002051 4.440169 6.041889 5.861040 6.523890 - 45 H 3.650151 4.861131 5.680655 6.199475 6.466008 - 46 H 3.147356 3.741816 5.041551 5.115884 5.479409 - 47 H 3.990055 4.762206 4.086793 4.819311 4.992446 - 48 H 3.612356 3.557205 3.628643 3.468302 4.066151 - 49 H 3.112813 3.713742 2.472946 3.448452 3.321200 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.455534 0.000000 - 8 H 2.676647 3.944788 0.000000 - 9 H 2.579666 4.498563 1.803692 0.000000 - 10 H 4.496551 2.542497 2.419146 2.550913 0.000000 - 11 H 4.040863 2.745752 3.087701 2.430707 1.777830 - 12 H 1.078129 5.708691 2.439079 2.903683 4.663452 - 13 H 1.087018 5.936645 3.643758 3.573893 5.348387 - 14 H 1.090510 6.017957 3.065622 2.348657 4.694356 - 15 H 5.877896 1.086821 4.581590 5.327217 3.555935 - 16 H 5.941426 1.090848 3.978997 4.684948 2.353049 - 17 H 5.884032 1.092477 4.586260 4.744042 2.833636 - 18 O 5.245870 3.236226 5.192527 5.797884 5.101111 - 19 O 4.056299 3.841666 4.752859 4.504016 4.639901 - 20 C 5.896987 4.019052 6.183819 6.442117 5.870222 - 21 C 5.438262 3.798215 5.788114 5.643798 5.226888 - 22 C 6.227490 3.986238 6.016025 6.909110 6.042569 - 23 C 4.055298 4.607828 4.998018 4.215246 4.789500 - 24 H 6.024844 5.011889 6.714271 6.960270 6.704665 - 25 H 6.927122 4.263139 6.982227 7.277386 6.397868 - 26 H 6.093974 4.809273 6.708005 6.370508 6.127449 - 27 H 5.790258 3.140682 5.682173 5.505732 4.676275 - 28 H 7.137826 4.037186 6.689539 7.549743 6.364957 - 29 H 6.553163 5.020250 6.715949 7.570119 6.966373 - 30 H 5.986246 3.900842 5.525691 6.661761 5.767535 - 31 H 4.549682 4.261729 4.992098 4.050843 4.295431 - 32 H 3.160566 4.988806 4.482825 3.574398 4.711132 - 33 H 4.854203 5.531784 6.055294 5.217275 5.855367 - 34 O 3.254211 5.213800 4.611897 5.120656 5.806542 - 35 O 3.718975 3.938505 3.369552 4.697825 4.569317 - 36 C 4.070643 5.779126 5.100819 5.995619 6.505217 - 37 C 3.823340 5.337183 4.191889 5.447703 5.802413 - 38 C 4.011015 6.223653 5.801532 5.989055 6.866428 - 39 C 4.321280 3.919631 3.088876 4.751433 4.259497 - 40 H 5.038036 5.828443 5.833837 6.768266 6.956348 - 41 H 4.379308 6.833718 5.768411 6.592101 7.387141 - 42 H 4.846682 5.920725 4.964029 6.377353 6.533472 - 43 H 3.228638 5.792248 3.804382 5.025694 5.776190 - 44 H 4.107951 7.143968 6.212053 6.379637 7.554634 - 45 H 5.038596 6.497606 6.607199 6.889904 7.493362 - 46 H 3.878911 6.039722 5.733561 5.608988 6.562772 - 47 H 5.301779 4.592625 4.130842 5.829964 5.197478 - 48 H 3.893881 4.561499 2.607301 4.354948 4.288649 - 49 H 4.614800 2.992494 2.900514 4.481473 3.451652 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.606045 0.000000 - 13 H 4.684821 1.782663 0.000000 - 14 H 4.145597 1.770955 1.786535 0.000000 - 15 H 3.675807 6.092377 6.211610 6.576978 0.000000 - 16 H 3.193379 6.049084 6.555898 6.455214 1.784313 - 17 H 2.559238 6.296485 6.333459 6.320013 1.784124 - 18 O 4.516895 5.629346 5.106323 6.103251 2.596734 - 19 O 3.271331 4.872904 3.883112 4.561678 3.938701 - 20 C 4.909194 6.477583 5.626058 6.629946 3.490168 - 21 C 3.927989 6.190104 5.270888 5.965213 3.671683 - 22 C 5.751149 6.427981 6.053933 7.180231 3.070935 - 23 C 3.128518 5.038078 3.952530 4.214533 4.967270 - 24 H 5.680820 6.620588 5.561012 6.783842 4.474573 - 25 H 5.522713 7.478371 6.701919 7.650041 3.599304 - 26 H 4.672842 6.936114 5.820193 6.522460 4.702797 - 27 H 3.443473 6.500563 5.816492 6.250283 3.148119 - 28 H 6.121110 7.358489 7.027862 8.047190 3.004473 - 29 H 6.550826 6.769730 6.204164 7.532525 4.144262 - 30 H 5.770616 6.009419 5.913498 6.986778 3.020204 - 31 H 2.532054 5.485665 4.674808 4.589757 4.790160 - 32 H 3.172156 4.200827 3.072012 3.202660 5.425999 - 33 H 4.158411 5.875154 4.571720 4.960447 5.796680 - 34 O 5.139403 3.610390 2.626783 4.219690 5.020463 - 35 O 4.742886 3.504070 3.826341 4.759772 3.701606 - 36 C 6.162788 4.062344 3.521724 5.122899 5.416753 - 37 C 5.869015 3.471948 3.652022 4.906618 5.062812 - 38 C 5.907149 4.564089 3.126216 4.782444 6.017765 - 39 C 4.960017 3.857764 4.711383 5.254140 3.794807 - 40 H 6.599749 5.077924 4.503688 6.087521 5.277412 - 41 H 7.014223 4.311204 3.671591 5.368364 6.503622 - 42 H 6.773154 4.373306 4.693673 5.915950 5.522823 - 43 H 5.903227 2.661620 3.144749 4.256868 5.702791 - 44 H 6.648991 4.574423 3.082416 4.812515 6.980340 - 45 H 6.535653 5.545348 4.196759 5.841425 6.125551 - 46 H 5.376664 4.647372 3.054344 4.472515 5.964377 - 47 H 5.970051 4.769700 5.600456 6.264317 4.272363 - 48 H 5.090948 3.217809 4.413125 4.747925 4.638864 - 49 H 4.319046 4.299217 5.127660 5.445035 2.970352 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786379 0.000000 - 18 O 4.200141 3.589046 0.000000 - 19 O 4.869354 3.720597 2.625689 0.000000 - 20 C 5.075432 3.992299 1.430945 2.366791 0.000000 - 21 C 4.884056 3.470952 2.372115 1.428456 1.505309 - 22 C 4.760780 4.504607 1.429460 4.030607 2.379534 - 23 C 5.540812 4.285293 4.042098 1.431328 3.664343 - 24 H 6.061475 5.040715 2.064898 2.723800 1.094025 - 25 H 5.262818 4.132512 2.074535 3.312167 1.092225 - 26 H 5.882343 4.348040 3.315133 2.071835 2.136424 - 27 H 4.182790 2.583081 2.735177 2.064201 2.162688 - 28 H 4.749212 4.440879 2.068818 4.606020 2.666207 - 29 H 5.828103 5.488665 2.075219 4.384486 2.615992 - 30 H 4.493656 4.645969 2.038943 4.513601 3.296665 - 31 H 5.114694 3.745220 4.429671 2.079551 4.086985 - 32 H 5.826665 4.831024 4.522023 2.040078 4.392898 - 33 H 6.505913 5.124582 4.592687 2.068807 3.906697 - 34 O 6.028416 5.695577 3.105962 3.053223 3.682491 - 35 O 4.385953 4.828650 3.081693 4.166372 4.392250 - 36 C 6.468264 6.445312 3.583771 4.335699 4.419339 - 37 C 5.804020 6.182107 3.948418 4.874283 5.107660 - 38 C 7.138611 6.521414 3.790054 3.239873 3.852280 - 39 C 4.002090 4.953415 4.066433 5.215688 5.454243 - 40 H 6.558240 6.474772 3.229710 4.520343 4.014285 - 41 H 7.508037 7.485337 4.615041 5.120668 5.317953 - 42 H 6.288282 6.840025 4.520422 5.824101 5.738508 - 43 H 6.179678 6.624043 4.785396 5.249406 5.891910 - 44 H 8.006816 7.485006 4.822674 4.197037 4.939152 - 45 H 7.454443 6.772748 3.652930 3.603100 3.536871 - 46 H 7.000276 6.171979 3.880776 2.591686 3.688378 - 47 H 4.598751 5.660298 4.510779 6.047010 5.935656 - 48 H 4.555633 5.551248 4.920503 5.653834 6.247394 - 49 H 2.943909 4.059672 3.888086 5.017005 5.245694 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667126 0.000000 - 23 C 2.388757 5.456812 0.000000 - 24 H 2.158983 2.716678 3.948104 0.000000 - 25 H 2.138465 2.554954 4.502676 1.780387 0.000000 - 26 H 1.092098 4.495779 2.548524 2.422828 2.548295 - 27 H 1.093758 3.977303 2.750943 3.071175 2.430451 - 28 H 3.940270 1.091425 5.992237 3.177039 2.377478 - 29 H 4.045718 1.092952 5.803559 2.497168 2.825023 - 30 H 4.406169 1.086455 5.904678 3.646374 3.572721 - 31 H 2.662787 5.855638 1.092863 4.594534 4.760240 - 32 H 3.302533 5.895090 1.086292 4.578248 5.332952 - 33 H 2.647026 5.956922 1.090313 3.988783 4.674312 - 34 O 3.993248 3.769913 3.986056 3.410830 4.716267 - 35 O 4.856868 3.299932 5.233322 4.660348 5.154925 - 36 C 5.079353 3.708775 5.383208 4.102870 5.312677 - 37 C 5.675625 3.996410 5.882912 5.081252 5.939433 - 38 C 4.082698 4.490962 3.959022 3.243250 4.876645 - 39 C 5.847984 4.134135 6.182004 5.881921 6.084637 - 40 H 4.964862 3.019666 5.732139 3.620993 4.766726 - 41 H 5.938167 4.703492 6.028143 4.851616 6.223727 - 42 H 6.487995 4.224899 6.908900 5.691726 6.454551 - 43 H 6.247192 5.013110 6.043137 5.872644 6.793910 - 44 H 5.132931 5.428653 4.716826 4.287429 5.953296 - 45 H 4.082302 4.127730 4.499724 2.700135 4.437040 - 46 H 3.533934 4.853624 3.041145 3.181842 4.733298 - 47 H 6.543033 4.222520 7.117386 6.312328 6.458259 - 48 H 6.479232 5.128104 6.435417 6.629137 6.965695 - 49 H 5.515520 4.077222 5.947417 5.858739 5.774075 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779628 0.000000 - 28 H 4.706234 4.045345 0.000000 - 29 H 4.699085 4.580555 1.785450 0.000000 - 30 H 5.333969 4.630766 1.784194 1.786201 0.000000 - 31 H 2.860602 2.576416 6.250043 6.356895 6.278475 - 32 H 3.556186 3.690347 6.563027 6.213902 6.189807 - 33 H 2.339299 3.176522 6.456732 6.155958 6.537682 - 34 O 4.626624 4.758815 4.816284 3.685380 3.785448 - 35 O 5.842656 5.134152 4.207442 3.763315 2.614534 - 36 C 5.774244 5.789310 4.798690 3.471823 3.451725 - 37 C 6.541863 6.155885 5.016646 4.094187 3.356538 - 38 C 4.388087 5.046550 5.467458 4.155075 4.773804 - 39 C 6.896716 5.904528 4.835011 4.768657 3.242923 - 40 H 5.633102 5.692211 4.075639 2.564234 2.874793 - 41 H 6.526578 6.722565 5.785351 4.318145 4.463156 - 42 H 7.367109 6.941198 5.173981 4.249142 3.432594 - 43 H 7.089832 6.706656 6.027417 5.147417 4.382246 - 44 H 5.383267 6.088621 6.441424 5.024602 5.604627 - 45 H 4.296475 5.107732 5.040653 3.571977 4.565455 - 46 H 3.697176 4.501667 5.734648 4.658019 5.248674 - 47 H 7.588107 6.617447 4.850387 4.781037 3.188600 - 48 H 7.498829 6.550766 5.878467 5.702024 4.277587 - 49 H 6.598357 5.379289 4.594842 4.907431 3.278143 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783142 0.000000 - 33 H 1.785459 1.783542 0.000000 - 34 O 4.851118 3.740544 4.474075 0.000000 - 35 O 5.674963 5.053449 6.072758 2.625639 0.000000 - 36 C 6.192593 5.145858 5.886487 1.438252 2.367289 - 37 C 6.511616 5.560738 6.597259 2.395584 1.420889 - 38 C 4.987612 3.773024 4.093675 1.430589 4.041800 - 39 C 6.434895 5.974537 7.122496 4.006567 1.416928 - 40 H 6.521180 5.689195 6.158417 2.066608 2.750617 - 41 H 6.917314 5.676742 6.434000 2.080524 3.304209 - 42 H 7.517088 6.634725 7.608495 3.338162 2.074878 - 43 H 6.662020 5.532644 6.792735 2.782604 2.049101 - 44 H 5.767844 4.339018 4.800976 2.066741 4.592594 - 45 H 5.501814 4.538046 4.506713 2.079000 4.432863 - 46 H 4.114284 2.889623 3.060860 2.037037 4.514538 - 47 H 7.398436 6.962061 8.014617 4.612465 2.058940 - 48 H 6.689056 6.053249 7.404901 4.301236 2.037557 - 49 H 6.026157 5.856958 6.936259 4.481747 2.028190 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516830 0.000000 - 38 C 2.397837 3.691361 0.000000 - 39 C 3.661410 2.360643 5.433737 0.000000 - 40 H 1.094241 2.175858 2.744666 4.012256 0.000000 - 41 H 1.091472 2.142441 2.563431 4.481125 1.777013 - 42 H 2.152486 1.091857 4.527413 2.577438 2.444118 - 43 H 2.189400 1.101295 4.010771 2.646716 3.097755 - 44 H 2.678050 3.945911 1.090068 5.930750 3.202938 - 45 H 2.647718 4.091807 1.091561 5.849437 2.546708 - 46 H 3.309987 4.424189 1.086228 5.856010 3.669506 - 47 H 3.959297 2.637582 6.005946 1.090790 4.119097 - 48 H 3.999316 2.581464 5.715983 1.085755 4.579191 - 49 H 4.393206 3.279553 5.871721 1.087686 4.651371 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563345 0.000000 - 43 H 2.446618 1.776466 0.000000 - 44 H 2.385583 4.724708 4.053670 0.000000 - 45 H 2.837552 4.755448 4.629733 1.785666 0.000000 - 46 H 3.580189 5.357824 4.660144 1.783788 1.782130 - 47 H 4.713209 2.381971 3.079145 6.471403 6.282917 - 48 H 4.643234 2.865917 2.391893 6.059847 6.287327 - 49 H 5.314952 3.582875 3.597594 6.500059 6.267962 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.557639 0.000000 - 48 H 6.113397 1.788100 0.000000 - 49 H 6.135305 1.784045 1.790543 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3664636 0.3646720 0.3194099 - Leave Link 202 at Thu May 19 01:34:57 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.1358164838 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2887 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.11D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 211 - GePol: Fraction of low-weight points (<1% of avg) = 7.31% - GePol: Cavity surface area = 367.591 Ang**2 - GePol: Cavity volume = 454.733 Ang**3 - Leave Link 301 at Thu May 19 01:34:57 2022, MaxMem= 6039797760 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108396. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 01:34:58 2022, MaxMem= 6039797760 cpu: 42.1 elap: 1.6 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 01:34:59 2022, MaxMem= 6039797760 cpu: 5.3 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.005064 -0.003933 -0.002411 - Rot= 1.000000 0.000011 0.000026 -0.000018 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.007690 0.005720 0.004108 - Rot= 1.000000 -0.000014 -0.000039 0.000027 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 4.01D-01 - Max alpha theta= 1.034 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 01:35:00 2022, MaxMem= 6039797760 cpu: 39.4 elap: 1.5 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25004307. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. - Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2782 384. - Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1513. - Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 2816 2780. - E= -1126.64018283688 - DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64018283688 IErMin= 1 ErrMin= 1.24D-04 - ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 17.385 Goal= None Shift= 0.000 - RMSDP=2.85D-05 MaxDP=1.47D-03 OVMax= 1.19D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.85D-05 CP: 1.00D+00 - E= -1126.64021274365 Delta-E= -0.000029906771 Rises=F Damp=F - DIIS: error= 6.45D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64021274365 IErMin= 2 ErrMin= 6.45D-05 - ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.82D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D+00 0.765D+00 - Coeff: 0.235D+00 0.765D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.70D-06 MaxDP=1.69D-04 DE=-2.99D-05 OVMax= 2.88D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 3.55D-06 CP: 1.00D+00 1.04D+00 - E= -1126.64021564604 Delta-E= -0.000002902389 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64021564604 IErMin= 3 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 3.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-01 0.216D+00 0.771D+00 - Coeff: 0.125D-01 0.216D+00 0.771D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=8.70D-05 DE=-2.90D-06 OVMax= 1.32D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.14D-06 CP: 1.00D+00 1.08D+00 1.18D+00 - E= -1126.64021603648 Delta-E= -0.000000390438 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64021603648 IErMin= 4 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 4.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.253D-01-0.101D-01 0.336D+00 0.699D+00 - Coeff: -0.253D-01-0.101D-01 0.336D+00 0.699D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.03D-07 MaxDP=5.19D-05 DE=-3.90D-07 OVMax= 6.75D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 3.96D-07 CP: 1.00D+00 1.10D+00 1.31D+00 1.21D+00 - E= -1126.64021614395 Delta-E= -0.000000107468 Rises=F Damp=F - DIIS: error= 1.89D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64021614395 IErMin= 5 ErrMin= 1.89D-06 - ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 1.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.405D-02-0.197D-01-0.383D-01 0.102D+00 0.960D+00 - Coeff: -0.405D-02-0.197D-01-0.383D-01 0.102D+00 0.960D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.92D-07 MaxDP=2.85D-05 DE=-1.07D-07 OVMax= 3.55D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.29D-07 CP: 1.00D+00 1.10D+00 1.37D+00 1.40D+00 1.39D+00 - E= -1126.64021615302 Delta-E= -0.000000009069 Rises=F Damp=F - DIIS: error= 5.33D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64021615302 IErMin= 6 ErrMin= 5.33D-07 - ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 5.33D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.839D-03-0.437D-02-0.374D-01-0.290D-01 0.260D+00 0.810D+00 - Coeff: 0.839D-03-0.437D-02-0.374D-01-0.290D-01 0.260D+00 0.810D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=9.61D-06 DE=-9.07D-09 OVMax= 9.55D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.57D-08 CP: 1.00D+00 1.10D+00 1.39D+00 1.46D+00 1.55D+00 - CP: 1.29D+00 - E= -1126.64021615391 Delta-E= -0.000000000891 Rises=F Damp=F - DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64021615391 IErMin= 7 ErrMin= 1.53D-07 - ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 6.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.399D-03 0.458D-03-0.186D-02-0.108D-01-0.437D-01 0.126D+00 - Coeff-Com: 0.930D+00 - Coeff: 0.399D-03 0.458D-03-0.186D-02-0.108D-01-0.437D-01 0.126D+00 - Coeff: 0.930D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.94D-08 MaxDP=3.07D-06 DE=-8.91D-10 OVMax= 3.86D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 8.07D-09 CP: 1.00D+00 1.10D+00 1.39D+00 1.48D+00 1.60D+00 - CP: 1.45D+00 1.18D+00 - E= -1126.64021615401 Delta-E= -0.000000000106 Rises=F Damp=F - DIIS: error= 5.92D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64021615401 IErMin= 8 ErrMin= 5.92D-08 - ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-12 BMatP= 3.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.929D-04 0.414D-03 0.194D-02-0.190D-02-0.358D-01-0.124D-01 - Coeff-Com: 0.356D+00 0.692D+00 - Coeff: 0.929D-04 0.414D-03 0.194D-02-0.190D-02-0.358D-01-0.124D-01 - Coeff: 0.356D+00 0.692D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.49D-09 MaxDP=6.14D-07 DE=-1.06D-10 OVMax= 9.27D-07 - - Error on total polarization charges = 0.03222 - SCF Done: E(RwB97X) = -1126.64021615 A.U. after 8 cycles - NFock= 8 Conv=0.85D-08 -V/T= 2.0042 - KE= 1.121928740172D+03 PE=-6.687931662207D+03 EE= 2.396226889398D+03 - Leave Link 502 at Thu May 19 01:40:33 2022, MaxMem= 6039797760 cpu: 9274.8 elap: 332.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51030 LenP2D= 108396. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 01:40:38 2022, MaxMem= 6039797760 cpu: 135.6 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 01:40:38 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 01:43:53 2022, MaxMem= 6039797760 cpu: 5454.2 elap: 195.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45070995D+02 1.59074103D+02 8.86893496D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000601241 -0.001820638 0.000849230 - 2 8 0.001708811 -0.000873370 0.004658687 - 3 8 -0.000215955 -0.001094573 0.001130479 - 4 6 0.004068897 0.004156503 -0.011682988 - 5 6 -0.001223884 0.000762190 -0.000071778 - 6 6 -0.000582723 -0.000089629 0.006749336 - 7 6 0.001211730 -0.001038560 0.000486376 - 8 1 -0.005448000 -0.001749747 0.011256326 - 9 1 0.000579532 0.000683793 -0.001042639 - 10 1 -0.000551541 0.000458642 0.000041452 - 11 1 -0.000039054 -0.000168959 -0.000079065 - 12 1 0.005611091 0.000069751 -0.008793856 - 13 1 0.000940493 -0.000193910 0.000130728 - 14 1 -0.000546096 -0.000365375 0.000651657 - 15 1 0.000687686 -0.000206545 0.000211008 - 16 1 -0.000014734 0.000127456 0.000014113 - 17 1 -0.000352122 0.000152634 -0.000106124 - 18 8 -0.000343896 0.000112692 0.000740500 - 19 8 -0.000921734 0.000481181 -0.001095108 - 20 6 0.000504528 0.000638262 0.000506983 - 21 6 -0.000419186 -0.000926662 0.000230629 - 22 6 0.000283226 -0.000711802 -0.000393274 - 23 6 0.000423357 0.000008347 0.000302180 - 24 1 -0.000132426 -0.000209309 -0.000057199 - 25 1 -0.000101724 -0.000025079 -0.000127874 - 26 1 0.000101636 0.000053251 0.000341010 - 27 1 0.000570649 0.000358379 0.000257699 - 28 1 -0.000007178 0.000023527 -0.000307263 - 29 1 0.000406638 0.000072352 -0.000078980 - 30 1 0.000256293 0.000174475 -0.000547253 - 31 1 -0.000116881 -0.000233643 0.000045992 - 32 1 -0.000239192 0.000202734 -0.000371147 - 33 1 0.000052454 -0.000148660 0.000111430 - 34 8 0.003363448 0.000805387 -0.004987726 - 35 8 0.000262090 -0.006888460 0.006992197 - 36 6 -0.002061965 0.003240146 -0.001076994 - 37 6 -0.008056051 -0.001442653 0.001060436 - 38 6 0.000092269 -0.000132226 -0.000509786 - 39 6 0.005564691 0.001926352 0.000372964 - 40 1 0.000435048 0.000828701 -0.000661946 - 41 1 -0.000591827 -0.000342146 0.000469138 - 42 1 0.000831241 -0.000980585 0.000622658 - 43 1 0.000347532 0.000198650 -0.003382538 - 44 1 -0.000542632 -0.000257177 -0.000155003 - 45 1 0.000186703 -0.000451086 -0.000045283 - 46 1 -0.000256071 0.000319659 0.000611867 - 47 1 0.000030728 0.000869734 -0.000843930 - 48 1 -0.005241945 0.002737882 -0.000627421 - 49 1 0.000087286 0.000888115 -0.001799898 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011682988 RMS 0.002396744 - Leave Link 716 at Thu May 19 01:43:53 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012475397 RMS 0.001611023 - Search for a local minimum. - Step number 43 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .16110D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 37 - ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 - ITU= -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 0 - ITU= 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.70212. - Iteration 1 RMS(Cart)= 0.00419895 RMS(Int)= 0.00000555 - Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000023 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 - ITry= 1 IFail=0 DXMaxC= 2.61D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95471 -0.00416 -0.00264 0.00000 -0.00264 3.95207 - R2 3.93530 0.00141 -0.00055 0.00000 -0.00055 3.93475 - R3 3.97479 0.00049 -0.00009 0.00000 -0.00009 3.97470 - R4 3.96509 -0.00032 0.00015 0.00000 0.00015 3.96524 - R5 3.93391 0.00215 -0.00106 0.00000 -0.00106 3.93285 - R6 3.95166 -0.00127 -0.00177 0.00000 -0.00177 3.94989 - R7 2.70159 -0.00011 0.00031 0.00000 0.00031 2.70190 - R8 2.70378 -0.00327 0.00123 0.00000 0.00123 2.70501 - R9 2.69536 0.00319 0.00055 0.00000 0.00055 2.69592 - R10 2.70180 0.00148 0.00007 0.00000 0.00007 2.70187 - R11 2.84556 -0.00002 0.00133 0.00000 0.00133 2.84689 - R12 2.10913 -0.01248 -0.00016 0.00000 -0.00016 2.10897 - R13 2.06398 -0.00020 -0.00000 0.00000 -0.00000 2.06398 - R14 2.06364 0.00003 0.00002 0.00000 0.00002 2.06366 - R15 2.06862 -0.00010 -0.00000 0.00000 -0.00000 2.06862 - R16 2.03737 0.00980 0.00183 0.00000 0.00183 2.03920 - R17 2.05417 -0.00015 -0.00004 0.00000 -0.00004 2.05413 - R18 2.06077 0.00027 0.00001 0.00000 0.00001 2.06077 - R19 2.05379 0.00034 0.00005 0.00000 0.00005 2.05384 - R20 2.06140 0.00013 -0.00002 0.00000 -0.00002 2.06138 - R21 2.06448 -0.00005 -0.00002 0.00000 -0.00002 2.06446 - R22 2.70409 0.00053 -0.00015 0.00000 -0.00015 2.70394 - R23 2.70129 0.00137 0.00003 0.00000 0.00003 2.70132 - R24 2.69939 0.00093 0.00008 0.00000 0.00008 2.69947 - R25 2.70482 0.00002 -0.00004 0.00000 -0.00004 2.70478 - R26 2.84462 -0.00002 0.00009 0.00000 0.00009 2.84471 - R27 2.06741 0.00017 0.00004 0.00000 0.00004 2.06745 - R28 2.06401 -0.00011 -0.00001 0.00000 -0.00001 2.06399 - R29 2.06377 0.00016 -0.00001 0.00000 -0.00001 2.06376 - R30 2.06690 0.00076 -0.00003 0.00000 -0.00003 2.06687 - R31 2.06249 -0.00010 -0.00005 0.00000 -0.00005 2.06244 - R32 2.06538 -0.00027 0.00004 0.00000 0.00004 2.06542 - R33 2.05310 0.00054 -0.00002 0.00000 -0.00002 2.05308 - R34 2.06521 -0.00018 0.00002 0.00000 0.00002 2.06523 - R35 2.05279 0.00055 -0.00003 0.00000 -0.00003 2.05277 - R36 2.06039 0.00010 0.00000 0.00000 0.00000 2.06039 - R37 2.71790 -0.00355 -0.00130 0.00000 -0.00130 2.71660 - R38 2.70342 0.00072 0.00001 0.00000 0.00001 2.70343 - R39 2.68509 0.00501 0.00005 0.00000 0.00005 2.68515 - R40 2.67761 0.00585 0.00270 0.00000 0.00270 2.68031 - R41 2.86639 -0.00408 -0.00026 0.00000 -0.00026 2.86614 - R42 2.06782 -0.00037 -0.00002 0.00000 -0.00002 2.06780 - R43 2.06258 0.00020 0.00004 0.00000 0.00004 2.06262 - R44 2.06331 0.00039 -0.00004 0.00000 -0.00004 2.06327 - R45 2.08115 0.00109 0.00004 0.00000 0.00004 2.08119 - R46 2.05993 0.00048 0.00002 0.00000 0.00002 2.05995 - R47 2.06275 0.00054 -0.00005 0.00000 -0.00005 2.06270 - R48 2.05267 0.00074 0.00001 0.00000 0.00001 2.05268 - R49 2.06129 0.00024 -0.00003 0.00000 -0.00003 2.06126 - R50 2.05178 0.00510 0.00073 0.00000 0.00073 2.05251 - R51 2.05543 -0.00100 -0.00003 0.00000 -0.00003 2.05540 - A1 1.36932 -0.00142 0.00077 0.00000 0.00077 1.37009 - A2 1.62695 0.00126 0.00181 0.00000 0.00181 1.62876 - A3 1.64015 -0.00041 -0.00209 0.00000 -0.00209 1.63806 - A4 1.67721 -0.00339 -0.00311 0.00000 -0.00311 1.67410 - A5 1.62924 -0.00022 0.00067 0.00000 0.00067 1.62991 - A6 1.68880 -0.00068 0.00049 0.00000 0.00049 1.68929 - A7 1.61492 0.00205 -0.00142 0.00000 -0.00142 1.61350 - A8 1.35007 0.00033 -0.00007 0.00000 -0.00007 1.35000 - A9 1.67251 0.00174 0.00035 0.00000 0.00035 1.67287 - A10 1.65044 0.00223 0.00106 0.00000 0.00106 1.65150 - A11 1.63792 0.00079 -0.00028 0.00000 -0.00028 1.63765 - A12 1.36109 -0.00229 0.00120 0.00000 0.00120 1.36228 - A13 1.96971 0.00397 -0.00003 0.00000 -0.00003 1.96968 - A14 2.21864 -0.00600 -0.00412 0.00000 -0.00412 2.21452 - A15 1.96212 0.00105 0.00371 0.00000 0.00371 1.96583 - A16 1.97062 -0.00019 -0.00050 0.00000 -0.00050 1.97012 - A17 2.23436 -0.00044 -0.00045 0.00000 -0.00045 2.23391 - A18 1.97488 0.00071 0.00107 0.00000 0.00107 1.97594 - A19 1.89916 -0.00274 0.00000 0.00000 0.00000 1.89916 - A20 1.89184 0.00137 0.00027 0.00000 0.00027 1.89212 - A21 1.91216 0.00100 -0.00018 0.00000 -0.00018 1.91198 - A22 1.93227 0.00020 -0.00058 0.00000 -0.00058 1.93169 - A23 1.91662 0.00137 0.00048 0.00000 0.00048 1.91710 - A24 1.91151 -0.00119 0.00000 0.00000 0.00000 1.91152 - A25 1.87722 -0.00064 -0.00079 0.00000 -0.00079 1.87643 - A26 1.91546 0.00086 -0.00004 0.00000 -0.00004 1.91542 - A27 1.90819 0.00002 0.00045 0.00000 0.00045 1.90864 - A28 1.91125 -0.00111 -0.00011 0.00000 -0.00011 1.91115 - 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D139 0.81883 -0.00022 0.00105 0.00000 0.00105 0.81988 - D140 2.92234 -0.00075 0.00105 0.00000 0.00105 2.92339 - D141 -1.25248 -0.00138 0.00132 0.00000 0.00132 -1.25116 - D142 -1.26977 0.00018 0.00034 0.00000 0.00034 -1.26943 - D143 0.83373 -0.00035 0.00034 0.00000 0.00034 0.83407 - D144 2.94210 -0.00098 0.00060 0.00000 0.00060 2.94270 - D145 2.90885 -0.00010 0.00008 0.00000 0.00008 2.90893 - D146 -1.27083 -0.00063 0.00008 0.00000 0.00008 -1.27076 - D147 0.83754 -0.00126 0.00034 0.00000 0.00034 0.83788 - Item Value Threshold Converged? - Maximum Force 0.012475 0.000015 NO - RMS Force 0.001611 0.000010 NO - Maximum Displacement 0.026076 0.000060 NO - RMS Displacement 0.004200 0.000040 NO - Predicted change in Energy=-3.211662D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 01:43:54 2022, MaxMem= 6039797760 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364645 42.095925 23.446303 - 2 8 0 37.084801 43.728010 23.177918 - 3 8 0 39.551295 43.669024 24.119123 - 4 6 0 37.746912 44.985109 23.337900 - 5 6 0 38.799823 44.847131 24.406505 - 6 6 0 35.964634 43.804451 22.290018 - 7 6 0 40.782849 43.595895 24.841729 - 8 1 0 38.210116 45.266182 22.362228 - 9 1 0 37.020140 45.746424 23.629662 - 10 1 0 39.457496 45.718656 24.384950 - 11 1 0 38.359940 44.762270 25.405302 - 12 1 0 36.318081 44.117788 21.319787 - 13 1 0 35.509355 42.818972 22.234206 - 14 1 0 35.245604 44.531672 22.668658 - 15 1 0 41.256667 42.655727 24.571882 - 16 1 0 41.422448 44.432241 24.556494 - 17 1 0 40.596087 43.622834 25.917777 - 18 8 0 39.689233 40.626640 24.160888 - 19 8 0 37.535872 41.596441 25.308175 - 20 6 0 39.212399 39.925878 25.313681 - 21 6 0 38.448562 40.906150 26.163217 - 22 6 0 40.652063 39.873613 23.419734 - 23 6 0 36.519156 42.307395 26.021951 - 24 1 0 38.574172 39.098728 24.988984 - 25 1 0 40.055904 39.524343 25.879550 - 26 1 0 37.897037 40.368985 26.937779 - 27 1 0 39.113922 41.632570 26.638489 - 28 1 0 41.540939 39.712907 24.032287 - 29 1 0 40.228019 38.909578 23.127473 - 30 1 0 40.908768 40.451511 22.536275 - 31 1 0 36.970623 43.062089 26.670789 - 32 1 0 35.880238 42.788226 25.286708 - 33 1 0 35.937501 41.606717 26.621543 - 34 8 0 37.140511 40.783463 22.392635 - 35 8 0 39.203745 42.163136 21.533114 - 36 6 0 37.741787 40.335240 21.166197 - 37 6 0 38.442361 41.516483 20.522598 - 38 6 0 36.187681 39.861050 22.929174 - 39 6 0 40.040769 43.186494 21.019434 - 40 1 0 38.438265 39.522514 21.393653 - 41 1 0 36.971317 39.958840 20.490882 - 42 1 0 39.090548 41.173207 19.713823 - 43 1 0 37.733345 42.250803 20.109108 - 44 1 0 35.355512 39.754004 22.233250 - 45 1 0 36.655413 38.889787 23.100423 - 46 1 0 35.835968 40.271964 23.871166 - 47 1 0 40.768422 42.754320 20.331299 - 48 1 0 39.420370 43.915272 20.505922 - 49 1 0 40.553281 43.641243 21.864160 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.091347 0.000000 - 3 O 2.082178 2.640632 0.000000 - 4 C 2.956473 1.429784 2.366050 0.000000 - 5 C 2.946269 2.388128 1.426617 1.506512 0.000000 - 6 C 3.164824 1.431427 4.028412 2.380866 3.688494 - 7 C 3.169359 4.057250 1.429766 3.661739 2.384827 - 8 H 3.354047 2.073079 2.726968 1.116018 2.168508 - 9 H 3.894542 2.069359 3.310878 1.092210 2.139973 - 10 H 3.898662 3.324045 2.068926 2.135533 1.092042 - 11 H 3.308639 2.767112 2.066100 2.167859 1.094666 - 12 H 3.577488 2.047544 4.300156 2.620416 4.027258 - 13 H 3.185068 2.049140 4.540130 3.304080 4.433902 - 14 H 4.033115 2.070717 4.624607 2.628694 3.968892 - 15 H 3.153427 4.527404 2.034713 4.389433 3.296314 - 16 H 4.005129 4.605604 2.067609 3.911547 2.659472 - 17 H 3.663191 4.454999 2.080596 4.077911 2.647529 - 18 O 2.103322 4.167468 3.045795 4.842125 4.320176 - 19 O 2.098313 3.047138 3.125920 3.925506 3.602439 - 20 C 2.985781 4.852253 3.943724 5.625583 5.021147 - 21 C 2.967192 4.328365 3.609406 5.011251 4.329058 - 22 C 3.189303 5.257395 4.013225 5.879965 5.398184 - 23 C 3.175612 3.229029 3.829968 3.985181 3.776422 - 24 H 3.377418 5.189262 4.753844 6.169273 5.782243 - 25 H 3.923529 5.813526 4.531238 6.450690 5.663892 - 26 H 3.923185 5.106792 4.644528 5.855789 5.222658 - 27 H 3.311520 4.525898 3.268890 4.899197 3.926043 - 28 H 4.013851 6.058726 4.429118 6.532452 5.832153 - 29 H 3.704946 5.753229 4.908528 6.565992 6.239407 - 30 H 3.163039 5.076404 3.834127 5.585110 5.221770 - 31 H 3.643361 3.557617 3.679571 3.925403 3.414576 - 32 H 3.168382 2.604066 3.951673 3.479744 3.679378 - 33 H 4.026474 4.204133 4.855381 5.046763 4.857938 - 34 O 2.081172 3.047972 4.137524 4.349147 4.829325 - 35 O 2.090192 3.105501 3.012629 3.652827 3.952639 - 36 C 2.947346 3.998693 4.807099 5.132018 5.654750 - 37 C 2.981584 3.712754 4.335684 4.521166 5.128911 - 38 C 3.162477 3.977446 5.218289 5.371614 5.819518 - 39 C 3.144587 3.700005 3.174979 3.724524 3.971135 - 40 H 3.292604 4.764627 5.085329 5.839351 6.128585 - 41 H 3.904230 4.630301 5.795333 5.828417 6.524640 - 42 H 3.912768 4.748683 5.084098 5.428617 5.966867 - 43 H 3.399912 3.467038 4.625637 4.231042 5.132828 - 44 H 4.001372 4.435715 6.040571 5.856920 6.521216 - 45 H 3.649716 4.857858 5.680228 6.196832 6.464851 - 46 H 3.146673 3.739577 5.040353 5.113690 5.477516 - 47 H 3.989346 4.756088 4.082363 4.810987 4.986235 - 48 H 3.615303 3.553802 3.623948 3.459062 4.058076 - 49 H 3.111481 3.709965 2.467712 3.442905 3.315464 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456181 0.000000 - 8 H 2.680310 3.944203 0.000000 - 9 H 2.584569 4.500206 1.803625 0.000000 - 10 H 4.500333 2.543879 2.419110 2.551849 0.000000 - 11 H 4.044738 2.747459 3.088150 2.432390 1.777757 - 12 H 1.079098 5.710569 2.446485 2.912192 4.670538 - 13 H 1.086997 5.934014 3.646825 3.577673 5.349923 - 14 H 1.090515 6.021545 3.069485 2.355447 4.700492 - 15 H 5.876401 1.086848 4.580232 5.328072 3.557176 - 16 H 5.942959 1.090835 3.978610 4.686834 2.354852 - 17 H 5.885913 1.092467 4.586434 4.746842 2.835211 - 18 O 5.241305 3.236667 5.191177 5.798142 5.102209 - 19 O 4.056275 3.841647 4.753968 4.506190 4.640867 - 20 C 5.893542 4.019711 6.183405 6.443654 5.871873 - 21 C 5.437988 3.798678 5.789149 5.646906 5.228804 - 22 C 6.220911 3.986798 6.013420 6.908317 6.043439 - 23 C 4.059064 4.607844 5.000734 4.219118 4.790649 - 24 H 6.019795 5.012430 6.713410 6.960937 6.705861 - 25 H 6.924057 4.264160 6.981920 7.279571 6.400113 - 26 H 6.094119 4.809811 6.709413 6.374123 6.129515 - 27 H 5.791743 3.141386 5.683873 5.510060 4.678951 - 28 H 7.132420 4.038254 6.687477 7.550037 6.366643 - 29 H 6.545041 5.020765 6.712969 7.568695 6.966958 - 30 H 5.978905 3.901042 5.522144 6.659807 5.767722 - 31 H 4.555686 4.261863 4.995805 4.056670 4.297319 - 32 H 3.165436 4.988580 4.485664 3.577166 4.711408 - 33 H 4.857250 5.531904 6.057906 5.221172 5.856685 - 34 O 3.243391 5.212913 4.608660 5.116220 5.804642 - 35 O 3.709267 3.936153 3.362086 4.690799 4.564984 - 36 C 4.056683 5.778362 5.095490 5.989186 6.502707 - 37 C 3.807585 5.334485 4.183111 5.437735 5.797113 - 38 C 4.001085 6.222741 5.798890 5.985090 6.864585 - 39 C 4.314062 3.915128 3.078878 4.742439 4.251911 - 40 H 5.025665 5.829129 5.829230 6.763718 6.955492 - 41 H 4.363374 6.832702 5.762330 6.584107 7.383789 - 42 H 4.830275 5.918507 4.953953 6.366686 6.528031 - 43 H 3.209133 5.788476 3.794256 5.012218 5.769015 - 44 H 4.096386 7.142848 6.208825 6.374171 7.552031 - 45 H 5.028703 6.497333 6.604578 6.886697 7.492339 - 46 H 3.872344 6.038389 5.731989 5.606274 6.560938 - 47 H 5.292989 4.588293 4.120565 5.820782 5.190173 - 48 H 3.890680 4.556047 2.595293 4.344188 4.277900 - 49 H 4.611255 2.986749 2.894637 4.475698 3.445399 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.612589 0.000000 - 13 H 4.685946 1.782448 0.000000 - 14 H 4.152287 1.772276 1.786520 0.000000 - 15 H 3.677382 6.091254 6.206688 6.578322 0.000000 - 16 H 3.195050 6.052248 6.554412 6.459661 1.784299 - 17 H 2.561503 6.299827 6.331645 6.325380 1.784123 - 18 O 4.518741 5.623578 5.098020 6.100973 2.596721 - 19 O 3.272766 4.873135 3.879515 4.563766 3.938088 - 20 C 4.911799 6.473049 5.618336 6.629099 3.490183 - 21 C 3.930897 6.189699 5.266399 5.967855 3.671351 - 22 C 5.752849 6.419204 6.043844 7.175752 3.071343 - 23 C 3.129721 5.042648 3.953280 4.220654 4.966694 - 24 H 5.682863 6.613918 5.551768 6.780867 4.474594 - 25 H 5.526037 7.474122 6.694343 7.649978 3.599638 - 26 H 4.675866 6.936026 5.816104 6.525600 4.702528 - 27 H 3.447356 6.502432 5.813619 6.255257 3.147868 - 28 H 6.123724 7.351114 7.018600 8.044329 3.005356 - 29 H 6.552269 6.758757 6.192502 7.526149 4.144643 - 30 H 5.771524 5.999653 5.903370 6.981165 3.020480 - 31 H 2.534222 5.493044 4.677359 4.599176 4.789647 - 32 H 3.171725 4.206650 3.075105 3.208824 5.425359 - 33 H 4.159925 5.878684 4.571827 4.965821 5.796124 - 34 O 5.137517 3.597932 2.613248 4.209030 5.019685 - 35 O 4.739340 3.491880 3.817089 4.750401 3.700168 - 36 C 6.160416 4.044527 3.506183 5.108656 5.416432 - 37 C 5.863678 3.451791 3.637114 4.890418 5.061116 - 38 C 5.905242 4.552686 3.113264 4.771801 6.016920 - 39 C 4.954199 3.849146 4.705789 5.246242 3.792098 - 40 H 6.599584 5.061342 4.489063 6.075392 5.278405 - 41 H 7.010902 4.290763 3.654705 5.350849 6.503230 - 42 H 6.768168 4.351580 4.678227 5.898638 5.521837 - 43 H 5.894893 2.637110 3.128096 4.235861 5.700362 - 44 H 6.646145 4.561093 3.068828 4.798726 6.979458 - 45 H 6.534826 5.533213 4.183572 5.831368 6.125279 - 46 H 5.374650 4.640294 3.045253 4.465386 5.962996 - 47 H 5.964742 4.758328 5.593122 6.254898 4.269736 - 48 H 5.083880 3.213656 4.414167 4.741946 4.635781 - 49 H 4.313598 4.296552 5.123890 5.441647 2.966100 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786366 0.000000 - 18 O 4.200373 3.589738 0.000000 - 19 O 4.869524 3.720592 2.625594 0.000000 - 20 C 5.075920 3.993371 1.430863 2.366760 0.000000 - 21 C 4.884554 3.471668 2.372069 1.428496 1.505354 - 22 C 4.760967 4.505553 1.429475 4.030508 2.379580 - 23 C 5.541191 4.285160 4.042014 1.431308 3.664263 - 24 H 6.061855 5.041660 2.064853 2.723696 1.094047 - 25 H 5.263591 4.134113 2.074441 3.312193 1.092218 - 26 H 5.882949 4.348886 3.315037 2.071882 2.136402 - 27 H 4.183558 2.584065 2.735212 2.064288 2.162779 - 28 H 4.749837 4.442449 2.068879 4.606099 2.666351 - 29 H 5.828256 5.489631 2.075220 4.384330 2.616076 - 30 H 4.493480 4.646463 2.038947 4.513394 3.296657 - 31 H 5.115301 3.745057 4.429656 2.079507 4.086944 - 32 H 5.826842 4.830533 4.521987 2.040082 4.392841 - 33 H 6.506355 5.124689 4.592479 2.068775 3.906491 - 34 O 6.027508 5.694705 3.106010 3.052477 3.682483 - 35 O 4.383184 4.826448 3.082486 4.165817 4.392959 - 36 C 6.467364 6.444596 3.584081 4.334629 4.419491 - 37 C 5.801282 6.179256 3.947616 4.871331 5.106610 - 38 C 7.137699 6.520492 3.790002 3.238649 3.852141 - 39 C 3.996462 4.948993 4.067574 5.214986 5.455123 - 40 H 6.558532 6.475842 3.231348 4.520948 4.016044 - 41 H 7.506870 7.484318 4.615407 5.119255 5.318170 - 42 H 6.285740 6.837863 4.520349 5.821763 5.738388 - 43 H 6.176358 6.619547 4.783339 5.243805 5.889012 - 44 H 8.005691 7.483797 4.822699 4.195678 4.939046 - 45 H 7.454098 6.772602 3.653124 3.602132 3.536973 - 46 H 6.999025 6.170550 3.880385 2.590156 3.687941 - 47 H 4.592977 5.656214 4.511921 6.046434 5.936786 - 48 H 4.547824 5.545809 4.924039 5.655965 6.250845 - 49 H 2.937650 4.053884 3.887077 5.014700 5.244149 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667185 0.000000 - 23 C 2.388734 5.456716 0.000000 - 24 H 2.159023 2.716730 3.947868 0.000000 - 25 H 2.138553 2.555013 4.502693 1.780389 0.000000 - 26 H 1.092095 4.495798 2.548476 2.422781 2.548328 - 27 H 1.093743 3.977461 2.751058 3.071247 2.430626 - 28 H 3.940493 1.091398 5.992365 3.177135 2.377660 - 29 H 4.045801 1.092975 5.803346 2.497240 2.825153 - 30 H 4.406135 1.086445 5.904485 3.646387 3.572746 - 31 H 2.662706 5.855658 1.092875 4.594352 4.760322 - 32 H 3.302539 5.894987 1.086277 4.578025 5.332971 - 33 H 2.646938 5.956704 1.090313 3.988395 4.674193 - 34 O 3.992911 3.770113 3.985021 3.410974 4.716299 - 35 O 4.856765 3.301344 5.232350 4.661544 5.155668 - 36 C 5.078945 3.709613 5.381689 4.103111 5.313040 - 37 C 5.673546 3.996898 5.879383 5.080504 5.938778 - 38 C 4.082016 4.491270 3.957241 3.243346 4.876601 - 39 C 5.847528 4.136459 6.180594 5.883711 6.085417 - 40 H 4.966216 3.021452 5.732337 3.622771 4.768651 - 41 H 5.937596 4.704607 6.026018 4.851995 6.224244 - 42 H 6.486767 4.226233 6.905861 5.691874 6.454987 - 43 H 6.242745 5.013002 6.036487 5.869903 6.791603 - 44 H 5.132158 5.429135 4.714673 4.287567 5.953313 - 45 H 4.081889 4.128327 4.498216 2.700363 4.437291 - 46 H 3.532894 4.853581 3.039014 3.181786 4.732907 - 47 H 6.542840 4.224978 7.116145 6.314437 6.459375 - 48 H 6.481065 5.132481 6.436527 6.634228 6.968503 - 49 H 5.512936 4.077327 5.944791 5.857972 5.772314 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779615 0.000000 - 28 H 4.706415 4.045715 0.000000 - 29 H 4.699125 4.580735 1.785436 0.000000 - 30 H 5.333908 4.630825 1.784161 1.786195 0.000000 - 31 H 2.860478 2.576489 6.250320 6.356812 6.278401 - 32 H 3.556155 3.690469 6.563131 6.213646 6.189607 - 33 H 2.339181 3.176572 6.456723 6.155617 6.537386 - 34 O 4.626279 4.758426 4.816463 3.685666 3.785576 - 35 O 5.842676 5.133656 4.208558 3.765204 2.615931 - 36 C 5.773768 5.788938 4.799513 3.472818 3.452593 - 37 C 6.539776 6.153747 5.017169 4.095107 3.357413 - 38 C 4.387346 5.045809 5.467739 4.155593 4.774063 - 39 C 6.896429 5.903177 4.836693 4.771886 3.245667 - 40 H 5.634427 5.693607 4.077404 2.566134 2.876110 - 41 H 6.525922 6.721995 5.786491 4.319569 4.464290 - 42 H 7.365920 6.939926 5.175522 4.250984 3.434094 - 43 H 7.085110 6.702316 6.027439 5.147593 4.383139 - 44 H 5.382392 6.087758 6.441873 5.025337 5.605087 - 45 H 4.295924 5.107352 5.041256 3.572764 4.565992 - 46 H 3.696152 4.500480 5.734562 4.658249 5.248569 - 47 H 7.588165 6.616369 4.852246 4.784628 3.191323 - 48 H 7.501031 6.550803 5.881491 5.708047 4.281973 - 49 H 6.595825 5.375941 4.594351 4.908198 3.279100 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783149 0.000000 - 33 H 1.785462 1.783543 0.000000 - 34 O 4.850114 3.739388 4.473102 0.000000 - 35 O 5.673681 5.052317 6.072072 2.626635 0.000000 - 36 C 6.191198 5.144037 5.884972 1.437563 2.369210 - 37 C 6.508085 5.556847 6.593906 2.393569 1.420918 - 38 C 4.985913 3.771054 4.091886 1.430596 4.042923 - 39 C 6.432658 5.973128 7.121525 4.008957 1.418357 - 40 H 6.521559 5.688959 6.158616 2.066912 2.752871 - 41 H 6.915303 5.674137 6.431895 2.079735 3.305890 - 42 H 7.514076 6.631095 7.605670 3.336252 2.074269 - 43 H 6.655494 5.525430 6.786141 2.778315 2.048794 - 44 H 5.765741 4.336525 4.798789 2.066740 4.593801 - 45 H 5.500453 4.536360 4.505041 2.079013 4.434555 - 46 H 4.112193 2.887437 3.058831 2.037037 4.514969 - 47 H 7.396427 6.960716 8.013860 4.614664 2.059629 - 48 H 6.688405 6.054641 7.406795 4.308789 2.042554 - 49 H 6.022835 5.854810 6.933787 4.482543 2.028703 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516694 0.000000 - 38 C 2.397538 3.689939 0.000000 - 39 C 3.665584 2.364464 5.436172 0.000000 - 40 H 1.094231 2.175929 2.745462 4.016567 0.000000 - 41 H 1.091491 2.142716 2.562990 4.485383 1.776883 - 42 H 2.151914 1.091834 4.526242 2.580865 2.443786 - 43 H 2.187896 1.101319 4.006590 2.651117 3.096858 - 44 H 2.677825 3.944782 1.090081 5.933546 3.203417 - 45 H 2.647786 4.091198 1.091536 5.852593 2.547934 - 46 H 3.309533 4.422106 1.086232 5.857236 3.670381 - 47 H 3.963524 2.641855 6.008590 1.090772 4.123445 - 48 H 4.008769 2.590553 5.723560 1.086143 4.587910 - 49 H 4.395601 3.281825 5.872186 1.087670 4.653880 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563133 0.000000 - 43 H 2.445308 1.777487 0.000000 - 44 H 2.385085 4.723573 4.049700 0.000000 - 45 H 2.837670 4.755307 4.626698 1.785666 0.000000 - 46 H 3.579579 5.356121 4.654989 1.783785 1.782119 - 47 H 4.717858 2.386725 3.084574 6.474482 6.286455 - 48 H 4.653111 2.873173 2.402909 6.068186 6.295389 - 49 H 5.317561 3.585351 3.600774 6.501051 6.268816 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559105 0.000000 - 48 H 6.119354 1.787609 0.000000 - 49 H 6.134587 1.783979 1.789802 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3669168 0.3646050 0.3196114 - Leave Link 202 at Thu May 19 01:43:54 2022, MaxMem= 6039797760 cpu: 0.8 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.5072615181 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2879 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.85D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 198 - GePol: Fraction of low-weight points (<1% of avg) = 6.88% - GePol: Cavity surface area = 367.383 Ang**2 - GePol: Cavity volume = 455.112 Ang**3 - Leave Link 301 at Thu May 19 01:43:54 2022, MaxMem= 6039797760 cpu: 2.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51027 LenP2D= 108409. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 01:43:55 2022, MaxMem= 6039797760 cpu: 38.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 01:43:55 2022, MaxMem= 6039797760 cpu: 4.5 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.001465 -0.001257 -0.000492 - Rot= 1.000000 0.000005 0.000008 -0.000005 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.003599 0.002676 0.001919 - Rot= 1.000000 -0.000007 -0.000019 0.000013 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.98D-01 - Max alpha theta= 0.576 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 01:43:57 2022, MaxMem= 6039797760 cpu: 36.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24865923. - Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 692. - Iteration 1 A*A^-1 deviation from orthogonality is 5.98D-15 for 692 618. - Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 618. - Iteration 1 A^-1*A deviation from orthogonality is 1.69D-10 for 2605 2176. - Iteration 2 A*A^-1 deviation from unit magnitude is 1.19D-13 for 451. - Iteration 2 A*A^-1 deviation from orthogonality is 1.08D-13 for 618 451. - Iteration 2 A^-1*A deviation from unit magnitude is 4.00D-15 for 451. - Iteration 2 A^-1*A deviation from orthogonality is 6.74D-15 for 692 451. - E= -1126.63936070610 - DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63936070610 IErMin= 1 ErrMin= 3.57D-04 - ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 17.368 Goal= None Shift= 0.000 - RMSDP=8.12D-05 MaxDP=4.21D-03 OVMax= 3.36D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.12D-05 CP: 1.00D+00 - E= -1126.63960115029 Delta-E= -0.000240444189 Rises=F Damp=F - DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63960115029 IErMin= 2 ErrMin= 1.93D-04 - ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 1.47D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 - Coeff-Com: 0.244D+00 0.756D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.244D+00 0.756D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=4.80D-04 DE=-2.40D-04 OVMax= 8.76D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.04D-05 CP: 1.00D+00 1.03D+00 - E= -1126.63962568371 Delta-E= -0.000024533420 Rises=F Damp=F - DIIS: error= 5.62D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63962568371 IErMin= 3 ErrMin= 5.62D-05 - ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 2.72D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-01 0.223D+00 0.759D+00 - Coeff: 0.172D-01 0.223D+00 0.759D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.28D-06 MaxDP=2.47D-04 DE=-2.45D-05 OVMax= 3.97D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.34D-06 CP: 1.00D+00 1.07D+00 1.18D+00 - E= -1126.63962903317 Delta-E= -0.000003349462 Rises=F Damp=F - DIIS: error= 3.06D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63962903317 IErMin= 4 ErrMin= 3.06D-05 - ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.257D-01-0.112D-01 0.328D+00 0.709D+00 - Coeff: -0.257D-01-0.112D-01 0.328D+00 0.709D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.41D-06 MaxDP=1.53D-04 DE=-3.35D-06 OVMax= 2.10D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.16D-06 CP: 1.00D+00 1.09D+00 1.32D+00 1.22D+00 - E= -1126.63962993214 Delta-E= -0.000000898973 Rises=F Damp=F - DIIS: error= 5.38D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63962993214 IErMin= 5 ErrMin= 5.38D-06 - ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 1.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.412D-02-0.194D-01-0.399D-01 0.924D-01 0.971D+00 - Coeff: -0.412D-02-0.194D-01-0.399D-01 0.924D-01 0.971D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.16D-06 MaxDP=8.34D-05 DE=-8.99D-07 OVMax= 1.09D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.76D-07 CP: 1.00D+00 1.09D+00 1.38D+00 1.43D+00 1.40D+00 - E= -1126.63963000598 Delta-E= -0.000000073839 Rises=F Damp=F - DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63963000598 IErMin= 6 ErrMin= 1.52D-06 - ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 4.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.791D-03-0.417D-02-0.362D-01-0.308D-01 0.262D+00 0.809D+00 - Coeff: 0.791D-03-0.417D-02-0.362D-01-0.308D-01 0.262D+00 0.809D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.33D-07 MaxDP=2.81D-05 DE=-7.38D-08 OVMax= 2.83D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.01D-07 CP: 1.00D+00 1.10D+00 1.40D+00 1.49D+00 1.55D+00 - CP: 1.28D+00 - E= -1126.63963001319 Delta-E= -0.000000007213 Rises=F Damp=F - DIIS: error= 4.36D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63963001319 IErMin= 7 ErrMin= 4.36D-07 - ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 5.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.407D-03 0.464D-03-0.203D-02-0.107D-01-0.417D-01 0.136D+00 - Coeff-Com: 0.918D+00 - Coeff: 0.407D-03 0.464D-03-0.203D-02-0.107D-01-0.417D-01 0.136D+00 - Coeff: 0.918D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.13D-07 MaxDP=8.76D-06 DE=-7.21D-09 OVMax= 1.14D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.32D-08 CP: 1.00D+00 1.09D+00 1.40D+00 1.50D+00 1.61D+00 - CP: 1.44D+00 1.17D+00 - E= -1126.63963001378 Delta-E= -0.000000000592 Rises=F Damp=F - DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63963001378 IErMin= 8 ErrMin= 1.92D-07 - ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-11 BMatP= 3.28D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.995D-04 0.422D-03 0.185D-02-0.179D-02-0.362D-01-0.892D-02 - Coeff-Com: 0.361D+00 0.684D+00 - Coeff: 0.995D-04 0.422D-03 0.185D-02-0.179D-02-0.362D-01-0.892D-02 - Coeff: 0.361D+00 0.684D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.47D-08 MaxDP=1.75D-06 DE=-5.92D-10 OVMax= 2.79D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.53D-09 CP: 1.00D+00 1.09D+00 1.40D+00 1.50D+00 1.62D+00 - CP: 1.47D+00 1.25D+00 1.05D+00 - E= -1126.63963001385 Delta-E= -0.000000000067 Rises=F Damp=F - DIIS: error= 6.01D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63963001385 IErMin= 9 ErrMin= 6.01D-08 - ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 6.85D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.167D-04 0.857D-04 0.921D-03 0.771D-03-0.807D-02-0.227D-01 - Coeff-Com: 0.742D-02 0.242D+00 0.779D+00 - Coeff: -0.167D-04 0.857D-04 0.921D-03 0.771D-03-0.807D-02-0.227D-01 - Coeff: 0.742D-02 0.242D+00 0.779D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.85D-09 MaxDP=5.83D-07 DE=-6.66D-11 OVMax= 1.21D-06 - - Error on total polarization charges = 0.02760 - SCF Done: E(RwB97X) = -1126.63963001 A.U. after 9 cycles - NFock= 9 Conv=0.89D-08 -V/T= 2.0042 - KE= 1.121923565514D+03 PE=-6.688695095404D+03 EE= 2.396624638358D+03 - Leave Link 502 at Thu May 19 01:50:17 2022, MaxMem= 6039797760 cpu: 10587.2 elap: 379.9 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51027 LenP2D= 108409. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 01:50:22 2022, MaxMem= 6039797760 cpu: 134.5 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 01:50:22 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 01:53:36 2022, MaxMem= 6039797760 cpu: 5432.9 elap: 194.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45074138D+02 1.59063895D+02 8.87056346D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000473272 -0.001970732 0.001197512 - 2 8 0.001504209 -0.001077614 0.004428735 - 3 8 -0.000393993 -0.001015531 0.001186528 - 4 6 0.003922924 0.004189492 -0.011476027 - 5 6 -0.001317520 0.000631347 -0.000367785 - 6 6 -0.000118808 0.000253992 0.006628901 - 7 6 0.001202695 -0.000958874 0.000585671 - 8 1 -0.005507800 -0.001733438 0.011185143 - 9 1 0.000633821 0.000701411 -0.001034598 - 10 1 -0.000570319 0.000445950 0.000028859 - 11 1 -0.000063584 -0.000251978 -0.000113292 - 12 1 0.008296671 0.029787201 0.033630245 - 13 1 0.000894686 -0.000224277 0.000118252 - 14 1 -0.000457364 -0.000326186 0.000548721 - 15 1 0.000670438 -0.000190506 0.000222748 - 16 1 -0.000010710 0.000145130 0.000016193 - 17 1 -0.000356559 0.000155415 -0.000113915 - 18 8 -0.000340749 0.000192469 0.000651537 - 19 8 -0.000892629 0.000510578 -0.001137570 - 20 6 0.000474924 0.000612695 0.000569394 - 21 6 -0.000398743 -0.000971286 0.000212401 - 22 6 0.000259086 -0.000748380 -0.000394139 - 23 6 0.000454002 0.000047097 0.000330654 - 24 1 -0.000129421 -0.000192261 -0.000045161 - 25 1 -0.000106862 -0.000026282 -0.000123176 - 26 1 0.000099398 0.000062317 0.000341651 - 27 1 0.000578907 0.000368609 0.000250115 - 28 1 -0.000000174 0.000027652 -0.000298731 - 29 1 0.000424357 0.000078884 -0.000064325 - 30 1 0.000270207 0.000180654 -0.000550860 - 31 1 -0.000130826 -0.000218723 0.000036446 - 32 1 -0.000267403 0.000224431 -0.000394727 - 33 1 0.000041514 -0.000141260 0.000103094 - 34 8 0.003223950 0.000751734 -0.004613662 - 35 8 0.000344651 -0.006126981 0.006968093 - 36 6 -0.001811194 0.003302014 -0.001013654 - 37 6 -0.007714586 -0.001269209 0.000541267 - 38 6 0.000036608 -0.000164845 -0.000423640 - 39 6 0.005429593 0.001287005 0.000371067 - 40 1 0.000430834 0.000825913 -0.000610316 - 41 1 -0.000500757 -0.000296955 0.000364479 - 42 1 0.000723821 -0.000884236 0.000477964 - 43 1 0.027893290 0.005750445 -0.051177469 - 44 1 -0.000524480 -0.000242565 -0.000157067 - 45 1 0.000196461 -0.000452399 -0.000048766 - 46 1 -0.000252618 0.000301623 0.000612192 - 47 1 0.000010278 0.000871931 -0.000840487 - 48 1 -0.035788752 -0.033023196 0.005263300 - 49 1 0.000111800 0.000801724 -0.001871795 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.051177469 RMS 0.007634925 - Leave Link 716 at Thu May 19 01:53:36 2022, MaxMem= 6039797760 cpu: 1.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.076874259 RMS 0.011842026 - Search for a local minimum. - Step number 44 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11842D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 44 37 - ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 - ITU= 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 0 - ITU= 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.77222. - Iteration 1 RMS(Cart)= 0.00137583 RMS(Int)= 0.00000060 - Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000002 - ITry= 1 IFail=0 DXMaxC= 8.56D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95207 0.02495 -0.00087 0.00000 -0.00087 3.95121 - R2 3.93475 0.00817 -0.00018 0.00000 -0.00018 3.93457 - R3 3.97470 0.00236 -0.00003 0.00000 -0.00003 3.97467 - R4 3.96524 -0.00187 0.00005 0.00000 0.00005 3.96528 - R5 3.93285 0.01658 -0.00035 0.00000 -0.00035 3.93250 - R6 3.94989 0.01828 -0.00058 0.00000 -0.00058 3.94931 - 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D87 0.84559 -0.00068 0.00001 0.00000 0.00001 0.84561 - D88 2.51226 -0.00063 0.00002 0.00000 0.00002 2.51228 - D89 -1.66593 -0.00092 0.00002 0.00000 0.00002 -1.66591 - D90 0.42594 0.00029 0.00000 0.00000 0.00000 0.42594 - D91 -1.11660 -0.00022 0.00001 0.00000 0.00001 -1.11659 - D92 0.98839 -0.00051 0.00001 0.00000 0.00001 0.98840 - D93 3.08026 0.00070 -0.00001 0.00000 -0.00001 3.08025 - D94 -0.71005 0.00210 -0.00004 0.00000 -0.00004 -0.71009 - D95 -2.79157 -0.00071 0.00001 0.00000 0.00001 -2.79156 - D96 1.40666 0.00038 -0.00001 0.00000 -0.00001 1.40665 - D97 2.88082 0.00362 -0.00008 0.00000 -0.00008 2.88073 - D98 0.79929 0.00080 -0.00003 0.00000 -0.00003 0.79926 - D99 -1.28566 0.00189 -0.00005 0.00000 -0.00005 -1.28571 - D100 -1.55769 0.00109 -0.00003 0.00000 -0.00003 -1.55772 - D101 0.53070 0.00100 -0.00002 0.00000 -0.00002 0.53067 - D102 2.61686 0.00049 -0.00001 0.00000 -0.00001 2.61685 - D103 1.05880 -0.00036 0.00000 0.00000 0.00000 1.05880 - D104 -3.13600 -0.00045 0.00001 0.00000 0.00001 -3.13599 - D105 -1.04984 -0.00096 0.00002 0.00000 0.00002 -1.04982 - D106 0.85241 -0.00116 0.00002 0.00000 0.00002 0.85243 - D107 2.93620 0.00041 -0.00001 0.00000 -0.00001 2.93619 - D108 -1.23652 0.00027 -0.00000 0.00000 -0.00000 -1.23653 - D109 -1.23278 -0.00140 0.00003 0.00000 0.00003 -1.23275 - D110 0.85101 0.00017 -0.00000 0.00000 -0.00000 0.85101 - D111 2.96147 0.00003 0.00000 0.00000 0.00000 2.96147 - D112 2.94085 -0.00107 0.00002 0.00000 0.00002 2.94088 - D113 -1.25854 0.00050 -0.00001 0.00000 -0.00001 -1.25855 - D114 0.85192 0.00036 -0.00000 0.00000 -0.00000 0.85192 - D115 -0.70668 -0.00458 0.00005 0.00000 0.00005 -0.70662 - D116 1.41729 -0.00690 0.00010 0.00000 0.00010 1.41740 - D117 -2.79035 -0.01044 0.00021 0.00000 0.00021 -2.79014 - D118 2.89257 0.00218 -0.00009 0.00000 -0.00009 2.89248 - D119 -1.26665 -0.00014 -0.00004 0.00000 -0.00004 -1.26668 - D120 0.80890 -0.00368 0.00007 0.00000 0.00007 0.80897 - D121 2.57614 0.00363 -0.00011 0.00000 -0.00011 2.57603 - D122 -1.59555 0.00337 -0.00010 0.00000 -0.00010 -1.59566 - D123 0.49197 0.00279 -0.00010 0.00000 -0.00010 0.49188 - D124 -1.10580 -0.00239 0.00008 0.00000 0.00008 -1.10572 - D125 1.00569 -0.00265 0.00009 0.00000 0.00009 1.00578 - D126 3.09321 -0.00323 0.00010 0.00000 0.00010 3.09331 - D127 -0.57650 0.00702 -0.00022 0.00000 -0.00022 -0.57672 - D128 -2.67454 0.01105 -0.00028 0.00000 -0.00028 -2.67482 - D129 1.54378 0.02709 -0.00065 0.00000 -0.00065 1.54313 - D130 3.01073 0.00297 -0.00004 0.00000 -0.00004 3.01069 - D131 0.91269 0.00700 -0.00010 0.00000 -0.00010 0.91259 - D132 -1.15218 0.02304 -0.00047 0.00000 -0.00047 -1.15265 - D133 2.55790 0.00374 0.00002 0.00000 0.00002 2.55792 - D134 -1.61888 -0.01110 0.00033 0.00000 0.00033 -1.61854 - D135 0.47346 -0.01459 0.00037 0.00000 0.00037 0.47383 - D136 -1.08993 0.01247 -0.00027 0.00000 -0.00027 -1.09021 - D137 1.01648 -0.00237 0.00004 0.00000 0.00004 1.01652 - D138 3.10882 -0.00586 0.00008 0.00000 0.00008 3.10889 - D139 0.81988 -0.01418 0.00034 0.00000 0.00034 0.82023 - D140 2.92339 -0.01539 0.00034 0.00000 0.00034 2.92373 - D141 -1.25116 -0.01963 0.00043 0.00000 0.00043 -1.25073 - D142 -1.26943 -0.00380 0.00011 0.00000 0.00011 -1.26932 - D143 0.83407 -0.00501 0.00011 0.00000 0.00011 0.83418 - D144 2.94270 -0.00926 0.00020 0.00000 0.00020 2.94290 - D145 2.90893 -0.00058 0.00003 0.00000 0.00003 2.90895 - D146 -1.27076 -0.00178 0.00002 0.00000 0.00002 -1.27073 - D147 0.83788 -0.00603 0.00011 0.00000 0.00011 0.83799 - Item Value Threshold Converged? - Maximum Force 0.076874 0.000015 NO - RMS Force 0.011842 0.000010 NO - Maximum Displacement 0.008562 0.000060 NO - RMS Displacement 0.001376 0.000040 NO - Predicted change in Energy=-1.683146D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 01:53:36 2022, MaxMem= 6039797760 cpu: 3.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364789 42.095932 23.446611 - 2 8 0 37.085267 43.727484 23.177022 - 3 8 0 39.551494 43.669001 24.119109 - 4 6 0 37.747289 44.984724 23.336739 - 5 6 0 38.799882 44.847243 24.406048 - 6 6 0 35.965536 43.801616 22.288032 - 7 6 0 40.783066 43.595708 24.841691 - 8 1 0 38.211108 45.265357 22.361264 - 9 1 0 37.020288 45.746138 23.627669 - 10 1 0 39.457540 45.718782 24.384342 - 11 1 0 38.359748 44.762789 25.404767 - 12 1 0 36.319203 44.113257 21.316982 - 13 1 0 35.511296 42.815588 22.233612 - 14 1 0 35.245523 44.528752 22.664970 - 15 1 0 41.256686 42.655406 24.571930 - 16 1 0 41.422840 44.431879 24.556351 - 17 1 0 40.596346 43.622795 25.917739 - 18 8 0 39.689190 40.626372 24.160933 - 19 8 0 37.536100 41.596337 25.308519 - 20 6 0 39.212394 39.925554 25.313674 - 21 6 0 38.448797 40.905853 26.163420 - 22 6 0 40.651799 39.873318 23.419510 - 23 6 0 36.519503 42.307272 26.022470 - 24 1 0 38.573992 39.098539 24.988952 - 25 1 0 40.055908 39.523810 25.879378 - 26 1 0 37.897285 40.368656 26.937968 - 27 1 0 39.114295 41.632124 26.638716 - 28 1 0 41.540745 39.712353 24.031877 - 29 1 0 40.227545 38.909397 23.127149 - 30 1 0 40.908454 40.451317 22.536106 - 31 1 0 36.971101 43.061835 26.671376 - 32 1 0 35.880558 42.788256 25.287359 - 33 1 0 35.937854 41.606554 26.622021 - 34 8 0 37.140199 40.784048 22.393116 - 35 8 0 39.203561 42.164184 21.533649 - 36 6 0 37.740893 40.336074 21.166567 - 37 6 0 38.441284 41.517744 20.523657 - 38 6 0 36.187222 39.861861 22.929786 - 39 6 0 40.040896 43.188308 21.020712 - 40 1 0 38.437323 39.523066 21.393150 - 41 1 0 36.970032 39.960184 20.491403 - 42 1 0 39.088990 41.174874 19.714335 - 43 1 0 37.731607 42.252135 20.111411 - 44 1 0 35.354818 39.755199 22.234077 - 45 1 0 36.654672 38.890424 23.100762 - 46 1 0 35.835902 40.272756 23.871935 - 47 1 0 40.768451 42.756473 20.332269 - 48 1 0 39.421826 43.918718 20.507646 - 49 1 0 40.553499 43.641856 21.866021 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.090889 0.000000 - 3 O 2.082083 2.640687 0.000000 - 4 C 2.956095 1.429838 2.366091 0.000000 - 5 C 2.946105 2.388361 1.426713 1.506743 0.000000 - 6 C 3.163555 1.431641 4.028588 2.382052 3.689558 - 7 C 3.169170 4.057364 1.429778 3.661992 2.385192 - 8 H 3.353633 2.073170 2.726721 1.115990 2.168551 - 9 H 3.894159 2.069365 3.311045 1.092210 2.140290 - 10 H 3.898523 3.324240 2.069004 2.135713 1.092046 - 11 H 3.308554 2.767492 2.066289 2.168202 1.094665 - 12 H 3.576219 2.048273 4.300812 2.622652 4.029247 - 13 H 3.183032 2.049136 4.539451 3.304800 4.434173 - 14 H 4.032294 2.070962 4.625481 2.630212 3.970674 - 15 H 3.153160 4.527235 2.034724 4.389452 3.296597 - 16 H 4.004978 4.605785 2.067631 3.911875 2.659892 - 17 H 3.663009 4.455353 2.080606 4.078424 2.647975 - 18 O 2.103307 4.167180 3.046030 4.842056 4.320498 - 19 O 2.098338 3.047674 3.126091 3.926026 3.602775 - 20 C 2.985783 4.852280 3.944030 5.625834 5.021651 - 21 C 2.967220 4.328901 3.609728 5.011928 4.329685 - 22 C 3.189226 5.256762 4.013392 5.879583 5.398406 - 23 C 3.175657 3.230119 3.830152 3.986146 3.776825 - 24 H 3.377417 5.189077 4.754078 6.169313 5.782595 - 25 H 3.923525 5.813631 4.531621 6.451071 5.664560 - 26 H 3.923215 5.107427 4.644852 5.856572 5.223317 - 27 H 3.311557 4.526677 3.269316 4.900171 3.926914 - 28 H 4.013811 6.058328 4.429423 6.532337 5.832618 - 29 H 3.704851 5.752422 4.908651 6.565455 6.239537 - 30 H 3.162911 5.075510 3.834152 5.584421 5.221774 - 31 H 3.643411 3.559021 3.679830 3.926802 3.415236 - 32 H 3.168449 2.605186 3.951746 3.480528 3.679482 - 33 H 4.026504 4.205107 4.855580 5.047690 4.858376 - 34 O 2.080988 3.046529 4.137191 4.347949 4.828664 - 35 O 2.089885 3.103506 3.011666 3.650659 3.951257 - 36 C 2.947024 3.996678 4.806681 5.130267 5.653879 - 37 C 2.980572 3.709727 4.334483 4.518298 5.127096 - 38 C 3.162274 3.976261 5.217962 5.370582 5.818881 - 39 C 3.144456 3.698125 3.173428 3.721791 3.968965 - 40 H 3.292658 4.763127 5.085371 5.838098 6.128283 - 41 H 3.903847 4.627999 5.794784 5.826326 6.523507 - 42 H 3.911866 4.745621 5.082973 5.425581 5.965069 - 43 H 3.398364 3.463001 4.623975 4.227296 5.130273 - 44 H 4.001149 4.434258 6.040139 5.855571 6.520340 - 45 H 3.649574 4.856786 5.680088 6.195965 6.464471 - 46 H 3.146449 3.738845 5.039960 5.112972 5.476896 - 47 H 3.989113 4.754085 4.080912 4.808260 4.984200 - 48 H 3.616267 3.552695 3.622407 3.456039 4.055429 - 49 H 3.111044 3.708732 2.466000 3.441093 3.313588 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456387 0.000000 - 8 H 2.681509 3.944010 0.000000 - 9 H 2.586173 4.500744 1.803603 0.000000 - 10 H 4.501569 2.544332 2.419097 2.552156 0.000000 - 11 H 4.046003 2.748018 3.088297 2.432942 1.777733 - 12 H 1.079416 5.711174 2.448911 2.914978 4.672854 - 13 H 1.086990 5.933146 3.647828 3.578907 5.350422 - 14 H 1.090517 6.022712 3.070751 2.357670 4.702499 - 15 H 5.875904 1.086856 4.579786 5.328351 3.557582 - 16 H 5.943455 1.090831 3.978482 4.687450 2.355443 - 17 H 5.886523 1.092464 4.586490 4.747758 2.835727 - 18 O 5.239803 3.236812 5.190734 5.798225 5.102569 - 19 O 4.056263 3.841640 4.754330 4.506902 4.641183 - 20 C 5.892406 4.019927 6.183268 6.444156 5.872414 - 21 C 5.437891 3.798829 5.789487 5.647922 5.229432 - 22 C 6.218748 3.986982 6.012566 6.908055 6.043724 - 23 C 4.060292 4.607849 5.001623 4.220386 4.791025 - 24 H 6.018134 5.012607 6.713127 6.961154 6.706252 - 25 H 6.923043 4.264494 6.981818 7.280285 6.400848 - 26 H 6.094159 4.809987 6.709872 6.375305 6.130191 - 27 H 5.792221 3.141617 5.684428 5.511477 4.679827 - 28 H 7.130640 4.038604 6.686800 7.550131 6.367194 - 29 H 6.542373 5.020933 6.711992 7.568226 6.967149 - 30 H 5.976494 3.901108 5.520981 6.659165 5.767782 - 31 H 4.557646 4.261906 4.997018 4.058578 4.297938 - 32 H 3.167030 4.988505 4.486594 3.578075 4.711498 - 33 H 4.858243 5.531943 6.058761 5.222448 5.857117 - 34 O 3.239845 5.212622 4.607602 5.114767 5.804020 - 35 O 3.706088 3.935383 3.359641 4.688496 4.563565 - 36 C 4.052106 5.778111 5.093745 5.987077 6.501884 - 37 C 3.802423 5.333601 4.180238 5.434468 5.795376 - 38 C 3.997832 6.222441 5.798026 5.983791 6.863981 - 39 C 4.311706 3.913652 3.075604 4.739494 4.249425 - 40 H 5.021607 5.829353 5.827720 6.762225 6.955211 - 41 H 4.358152 6.832370 5.760340 6.581486 7.382690 - 42 H 4.824900 5.917779 4.950653 6.363189 6.526247 - 43 H 3.202746 5.787240 3.790946 5.007804 5.766665 - 44 H 4.092600 7.142481 6.207770 6.372381 7.551177 - 45 H 5.025460 6.497243 6.603720 6.885646 7.492003 - 46 H 3.870195 6.037952 5.731475 5.605386 6.560337 - 47 H 5.290116 4.586874 4.117199 5.817773 5.187780 - 48 H 3.889656 4.554257 2.591365 4.340667 4.274374 - 49 H 4.610100 2.984869 2.892719 4.473812 3.443355 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.614727 0.000000 - 13 H 4.686309 1.782377 0.000000 - 14 H 4.154475 1.772708 1.786515 0.000000 - 15 H 3.677898 6.090875 6.205070 6.578754 0.000000 - 16 H 3.195598 6.053275 6.553919 6.461110 1.784295 - 17 H 2.562245 6.300911 6.331044 6.327130 1.784123 - 18 O 4.519346 5.621676 5.095295 6.100217 2.596717 - 19 O 3.273237 4.873201 3.878332 4.564444 3.937886 - 20 C 4.912652 6.471550 5.615799 6.628811 3.490187 - 21 C 3.931849 6.189553 5.264920 5.968711 3.671242 - 22 C 5.753405 6.416315 6.040536 7.174274 3.071477 - 23 C 3.130116 5.044137 3.953519 4.222654 4.966504 - 24 H 5.683532 6.611719 5.548734 6.779882 4.474601 - 25 H 5.527126 7.472713 6.691854 7.649945 3.599748 - 26 H 4.676856 6.935983 5.814756 6.526619 4.702439 - 27 H 3.448628 6.503031 5.812669 6.256876 3.147785 - 28 H 6.124580 7.348681 7.015560 8.043379 3.005646 - 29 H 6.552741 6.755146 6.188679 7.524048 4.144768 - 30 H 5.771820 5.996440 5.900051 6.979317 3.020571 - 31 H 2.534933 5.495452 4.678184 4.602255 4.789478 - 32 H 3.171585 4.208554 3.076113 3.210844 5.425149 - 33 H 4.160421 5.879832 4.571854 4.967577 5.795942 - 34 O 5.136898 3.593846 2.608816 4.205533 5.019429 - 35 O 4.738177 3.487887 3.814066 4.747329 3.699698 - 36 C 6.159638 4.038681 3.501097 5.103982 5.416327 - 37 C 5.861928 3.445183 3.632242 4.885108 5.060560 - 38 C 5.904617 4.548947 3.109025 4.768311 6.016643 - 39 C 4.952292 3.846337 4.703969 5.243661 3.791210 - 40 H 6.599529 5.055896 4.484274 6.071408 5.278731 - 41 H 7.009813 4.284060 3.649183 5.345104 6.503101 - 42 H 6.766532 4.344455 4.673178 5.892960 5.521513 - 43 H 5.892162 2.629080 3.122659 4.228978 5.699565 - 44 H 6.645212 4.556727 3.064387 4.794207 6.979169 - 45 H 6.534554 5.529230 4.179255 5.828066 6.125190 - 46 H 5.373990 4.637975 3.042280 4.463050 5.962542 - 47 H 5.963002 4.754612 5.590731 6.251815 4.268876 - 48 H 5.081561 3.212342 4.414532 4.740009 4.634767 - 49 H 4.311816 4.295688 5.122661 5.440543 2.964708 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786362 0.000000 - 18 O 4.200450 3.589965 0.000000 - 19 O 4.869579 3.720590 2.625563 0.000000 - 20 C 5.076079 3.993722 1.430837 2.366749 0.000000 - 21 C 4.884717 3.471902 2.372054 1.428509 1.505369 - 22 C 4.761028 4.505863 1.429481 4.030475 2.379596 - 23 C 5.541315 4.285116 4.041987 1.431302 3.664237 - 24 H 6.061979 5.041970 2.064838 2.723662 1.094054 - 25 H 5.263844 4.134638 2.074410 3.312201 1.092215 - 26 H 5.883147 4.349163 3.315006 2.071898 2.136394 - 27 H 4.183808 2.584387 2.735224 2.064316 2.162809 - 28 H 4.750042 4.442963 2.068899 4.606125 2.666398 - 29 H 5.828306 5.489948 2.075221 4.384279 2.616104 - 30 H 4.493423 4.646625 2.038949 4.513326 3.296655 - 31 H 5.115499 3.745003 4.429651 2.079492 4.086931 - 32 H 5.826900 4.830372 4.521975 2.040083 4.392822 - 33 H 6.506499 5.124724 4.592411 2.068764 3.906424 - 34 O 6.027211 5.694419 3.106026 3.052233 3.682481 - 35 O 4.382278 4.825727 3.082746 4.165635 4.393191 - 36 C 6.467069 6.444361 3.584183 4.334279 4.419541 - 37 C 5.800386 6.178321 3.947352 4.870363 5.106265 - 38 C 7.137400 6.520189 3.789985 3.238248 3.852096 - 39 C 3.994619 4.947543 4.067948 5.214754 5.455411 - 40 H 6.558627 6.476192 3.231885 4.521147 4.016621 - 41 H 7.506488 7.483983 4.615526 5.118792 5.318241 - 42 H 6.284907 6.837153 4.520324 5.820996 5.738347 - 43 H 6.175271 6.618073 4.782663 5.241968 5.888060 - 44 H 8.005322 7.483401 4.822707 4.195232 4.939011 - 45 H 7.453984 6.772554 3.653187 3.601815 3.537006 - 46 H 6.998615 6.170082 3.880257 2.589655 3.687798 - 47 H 4.591086 5.654875 4.512294 6.046244 5.937155 - 48 H 4.545261 5.544022 4.925193 5.656659 6.251970 - 49 H 2.935602 4.051990 3.886746 5.013944 5.243642 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667205 0.000000 - 23 C 2.388726 5.456684 0.000000 - 24 H 2.159036 2.716747 3.947791 0.000000 - 25 H 2.138581 2.555033 4.502698 1.780390 0.000000 - 26 H 1.092094 4.495804 2.548460 2.422766 2.548338 - 27 H 1.093738 3.977513 2.751095 3.071271 2.430683 - 28 H 3.940566 1.091389 5.992406 3.177166 2.377719 - 29 H 4.045828 1.092982 5.803276 2.497263 2.825195 - 30 H 4.406123 1.086442 5.904422 3.646392 3.572754 - 31 H 2.662679 5.855665 1.092878 4.594292 4.760348 - 32 H 3.302541 5.894953 1.086272 4.577952 5.332977 - 33 H 2.646910 5.956632 1.090313 3.988267 4.674153 - 34 O 3.992801 3.770178 3.984682 3.411021 4.716310 - 35 O 4.856732 3.301807 5.232032 4.661936 5.155912 - 36 C 5.078811 3.709888 5.381191 4.103190 5.313158 - 37 C 5.672864 3.997058 5.878226 5.080257 5.938562 - 38 C 4.081792 4.491371 3.956658 3.243377 4.876587 - 39 C 5.847378 4.137220 6.180131 5.884296 6.085672 - 40 H 4.966660 3.022038 5.732403 3.623354 4.769283 - 41 H 5.937408 4.704972 6.025322 4.852120 6.224414 - 42 H 6.486364 4.226670 6.904865 5.691922 6.455129 - 43 H 6.241286 5.012964 6.034307 5.869002 6.790845 - 44 H 5.131905 5.429292 4.713968 4.287612 5.953319 - 45 H 4.081754 4.128523 4.497722 2.700437 4.437374 - 46 H 3.532554 4.853566 3.038317 3.181768 4.732778 - 47 H 6.542775 4.225783 7.115738 6.315126 6.459740 - 48 H 6.481660 5.133911 6.436887 6.635890 6.969417 - 49 H 5.512089 4.077360 5.943931 5.857719 5.771736 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779611 0.000000 - 28 H 4.706474 4.045836 0.000000 - 29 H 4.699137 4.580794 1.785432 0.000000 - 30 H 5.333888 4.630844 1.784150 1.786193 0.000000 - 31 H 2.860437 2.576513 6.250410 6.356785 6.278376 - 32 H 3.556145 3.690509 6.563165 6.213562 6.189541 - 33 H 2.339142 3.176588 6.456720 6.155505 6.537289 - 34 O 4.626166 4.758298 4.816521 3.685760 3.785618 - 35 O 5.842682 5.133494 4.208925 3.765823 2.616389 - 36 C 5.773612 5.788816 4.799782 3.473144 3.452877 - 37 C 6.539092 6.153045 5.017340 4.095408 3.357699 - 38 C 4.387104 5.045567 5.467831 4.155762 4.774147 - 39 C 6.896334 5.902734 4.837244 4.772944 3.246567 - 40 H 5.634862 5.694065 4.077983 2.566757 2.876541 - 41 H 6.525707 6.721808 5.786865 4.320035 4.464661 - 42 H 7.365529 6.939508 5.176026 4.251587 3.434586 - 43 H 7.083560 6.700892 6.027444 5.147648 4.383429 - 44 H 5.382106 6.087475 6.442020 5.025578 5.605237 - 45 H 4.295743 5.107228 5.041453 3.573021 4.566167 - 46 H 3.695816 4.500091 5.734533 4.658324 5.248534 - 47 H 7.588182 6.616015 4.852855 4.785804 3.192216 - 48 H 7.501746 6.550809 5.882476 5.710015 4.283408 - 49 H 6.594995 5.374844 4.594190 4.908447 3.279412 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783152 0.000000 - 33 H 1.785463 1.783544 0.000000 - 34 O 4.849785 3.739009 4.472784 0.000000 - 35 O 5.673261 5.051946 6.071847 2.626960 0.000000 - 36 C 6.190741 5.143440 5.884476 1.437337 2.369838 - 37 C 6.506927 5.555572 6.592806 2.392908 1.420928 - 38 C 4.985357 3.770408 4.091300 1.430598 4.043290 - 39 C 6.431924 5.972666 7.121206 4.009738 1.418825 - 40 H 6.521683 5.688882 6.158682 2.067011 2.753609 - 41 H 6.914644 5.673283 6.431206 2.079476 3.306440 - 42 H 7.513088 6.629905 7.604745 3.335626 2.074070 - 43 H 6.653354 5.523065 6.783979 2.776909 2.048694 - 44 H 5.765052 4.335708 4.798072 2.066739 4.594196 - 45 H 5.500007 4.535808 4.504493 2.079017 4.435107 - 46 H 4.111509 2.886722 3.058167 2.037036 4.515109 - 47 H 7.395768 6.960274 8.013611 4.615382 2.059854 - 48 H 6.688188 6.055095 7.407411 4.311261 2.044190 - 49 H 6.021747 5.854107 6.932978 4.482802 2.028871 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516649 0.000000 - 38 C 2.397440 3.689472 0.000000 - 39 C 3.666950 2.365715 5.436968 0.000000 - 40 H 1.094228 2.175953 2.745722 4.017978 0.000000 - 41 H 1.091497 2.142806 2.562845 4.486776 1.776841 - 42 H 2.151727 1.091826 4.525858 2.581988 2.443677 - 43 H 2.187403 1.101327 4.005219 2.652558 3.096564 - 44 H 2.677751 3.944411 1.090085 5.934460 3.203573 - 45 H 2.647808 4.090997 1.091528 5.853625 2.548336 - 46 H 3.309384 4.421422 1.086234 5.857635 3.670668 - 47 H 3.964907 2.643252 6.009453 1.090766 4.124868 - 48 H 4.011863 2.593529 5.726038 1.086270 4.590764 - 49 H 4.396383 3.282567 5.872337 1.087666 4.654701 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563063 0.000000 - 43 H 2.444878 1.777822 0.000000 - 44 H 2.384921 4.723200 4.048398 0.000000 - 45 H 2.837709 4.755260 4.625701 1.785665 0.000000 - 46 H 3.579378 5.355561 4.653298 1.783784 1.782115 - 47 H 4.719379 2.388281 3.086350 6.475487 6.287611 - 48 H 4.656345 2.875552 2.406520 6.070914 6.298025 - 49 H 5.318414 3.586160 3.601813 6.501373 6.269094 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559582 0.000000 - 48 H 6.121301 1.787448 0.000000 - 49 H 6.134350 1.783957 1.789559 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3670660 0.3645832 0.3196770 - Leave Link 202 at Thu May 19 01:53:36 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.6297535290 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2878 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.76D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 194 - GePol: Fraction of low-weight points (<1% of avg) = 6.74% - GePol: Cavity surface area = 367.311 Ang**2 - GePol: Cavity volume = 455.208 Ang**3 - Leave Link 301 at Thu May 19 01:53:37 2022, MaxMem= 6039797760 cpu: 2.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 01:53:38 2022, MaxMem= 6039797760 cpu: 37.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 01:53:38 2022, MaxMem= 6039797760 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.000288 -0.000382 0.000134 - Rot= 1.000000 0.000002 0.000002 -0.000001 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.001177 0.000875 0.000627 - Rot= 1.000000 -0.000002 -0.000006 0.000004 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.28D-01 - Max alpha theta= 0.646 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 01:53:40 2022, MaxMem= 6039797760 cpu: 37.2 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24848652. - Iteration 1 A*A^-1 deviation from unit magnitude is 4.32D-13 for 451. - Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-13 for 618 451. - Iteration 1 A^-1*A deviation from unit magnitude is 1.46D-13 for 618. - Iteration 1 A^-1*A deviation from orthogonality is 3.05D-10 for 2547 2175. - Iteration 2 A*A^-1 deviation from unit magnitude is 1.84D-11 for 691. - Iteration 2 A*A^-1 deviation from orthogonality is 1.78D-11 for 691 451. - Iteration 2 A^-1*A deviation from unit magnitude is 2.35D-13 for 451. - Iteration 2 A^-1*A deviation from orthogonality is 4.66D-14 for 691 488. - E= -1126.61411909439 - DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.61411909439 IErMin= 1 ErrMin= 2.08D-03 - ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-03 BMatP= 4.98D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 17.990 Goal= None Shift= 0.000 - GapD= 17.990 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.33D-04 MaxDP=2.83D-02 OVMax= 2.34D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 5.33D-04 CP: 1.00D+00 - E= -1126.61993303559 Delta-E= -0.005813941200 Rises=F Damp=F - DIIS: error= 1.51D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.61993303559 IErMin= 2 ErrMin= 1.51D-03 - ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 4.98D-03 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 - Coeff-Com: 0.363D+00 0.637D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.357D+00 0.643D+00 - Gap= 0.465 Goal= None Shift= 0.000 - RMSDP=1.00D-04 MaxDP=4.56D-03 DE=-5.81D-03 OVMax= 5.58D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.55D-05 CP: 1.00D+00 8.44D-01 - E= -1126.62151901356 Delta-E= -0.001585977966 Rises=F Damp=F - DIIS: error= 2.75D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.62151901356 IErMin= 3 ErrMin= 2.75D-04 - ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-05 BMatP= 1.81D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 - Coeff-Com: 0.789D-01 0.186D+00 0.735D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.787D-01 0.185D+00 0.736D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=2.00D-05 MaxDP=1.09D-03 DE=-1.59D-03 OVMax= 1.93D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.71D-05 CP: 1.00D+00 8.56D-01 1.15D+00 - E= -1126.62157751173 Delta-E= -0.000058498172 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.62157751173 IErMin= 4 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 8.37D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 - Coeff-Com: -0.804D-02-0.317D-02 0.320D+00 0.691D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.802D-02-0.317D-02 0.320D+00 0.692D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=7.23D-04 DE=-5.85D-05 OVMax= 1.10D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.97D-06 CP: 1.00D+00 8.61D-01 1.27D+00 1.26D+00 - E= -1126.62159567322 Delta-E= -0.000018161489 Rises=F Damp=F - DIIS: error= 2.55D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.62159567322 IErMin= 5 ErrMin= 2.55D-05 - ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-07 BMatP= 2.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.616D-02-0.160D-01-0.454D-01 0.853D-01 0.982D+00 - Coeff: -0.616D-02-0.160D-01-0.454D-01 0.853D-01 0.982D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=6.28D-06 MaxDP=4.69D-04 DE=-1.82D-05 OVMax= 6.56D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.97D-06 CP: 1.00D+00 8.63D-01 1.34D+00 1.50D+00 1.42D+00 - E= -1126.62159727455 Delta-E= -0.000001601329 Rises=F Damp=F - DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.62159727455 IErMin= 6 ErrMin= 6.27D-06 - ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 9.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.802D-03-0.378D-02-0.353D-01-0.292D-01 0.253D+00 0.816D+00 - Coeff: -0.802D-03-0.378D-02-0.353D-01-0.292D-01 0.253D+00 0.816D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=1.83D-06 MaxDP=1.48D-04 DE=-1.60D-06 OVMax= 1.75D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 5.15D-07 CP: 1.00D+00 8.62D-01 1.35D+00 1.56D+00 1.57D+00 - CP: 1.33D+00 - E= -1126.62159743279 Delta-E= -0.000000158244 Rises=F Damp=F - DIIS: error= 2.33D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.62159743279 IErMin= 7 ErrMin= 2.33D-06 - ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-09 BMatP= 1.06D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.392D-03 0.499D-03-0.981D-03-0.107D-01-0.534D-01 0.141D+00 - Coeff-Com: 0.923D+00 - Coeff: 0.392D-03 0.499D-03-0.981D-03-0.107D-01-0.534D-01 0.141D+00 - Coeff: 0.923D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=6.61D-07 MaxDP=4.80D-05 DE=-1.58D-07 OVMax= 7.59D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.25D-07 CP: 1.00D+00 8.62D-01 1.35D+00 1.58D+00 1.62D+00 - CP: 1.50D+00 1.21D+00 - E= -1126.62159744822 Delta-E= -0.000000015427 Rises=F Damp=F - DIIS: error= 8.33D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.62159744822 IErMin= 8 ErrMin= 8.33D-07 - ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 8.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.182D-03 0.391D-03 0.212D-02-0.168D-02-0.379D-01-0.974D-02 - Coeff-Com: 0.335D+00 0.712D+00 - Coeff: 0.182D-03 0.391D-03 0.212D-02-0.168D-02-0.379D-01-0.974D-02 - Coeff: 0.335D+00 0.712D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=1.43D-07 MaxDP=8.94D-06 DE=-1.54D-08 OVMax= 1.91D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 4.22D-08 CP: 1.00D+00 8.62D-01 1.35D+00 1.58D+00 1.63D+00 - CP: 1.54D+00 1.29D+00 1.11D+00 - E= -1126.62159744972 Delta-E= -0.000000001502 Rises=F Damp=F - DIIS: error= 3.13D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.62159744972 IErMin= 9 ErrMin= 3.13D-07 - ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 1.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-04 0.771D-04 0.925D-03 0.793D-03-0.779D-02-0.246D-01 - Coeff-Com: 0.137D-02 0.272D+00 0.758D+00 - Coeff: 0.125D-04 0.771D-04 0.925D-03 0.793D-03-0.779D-02-0.246D-01 - Coeff: 0.137D-02 0.272D+00 0.758D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=5.06D-08 MaxDP=3.15D-06 DE=-1.50D-09 OVMax= 8.04D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.44D-08 CP: 1.00D+00 8.62D-01 1.36D+00 1.59D+00 1.64D+00 - CP: 1.56D+00 1.32D+00 1.24D+00 1.20D+00 - E= -1126.62159744995 Delta-E= -0.000000000226 Rises=F Damp=F - DIIS: error= 6.93D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.62159744995 IErMin=10 ErrMin= 6.93D-08 - ErrMax= 6.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-12 BMatP= 1.88D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D-04-0.190D-04 0.433D-04 0.399D-03 0.168D-02-0.510D-02 - Coeff-Com: -0.327D-01-0.110D-01 0.154D+00 0.893D+00 - Coeff: -0.151D-04-0.190D-04 0.433D-04 0.399D-03 0.168D-02-0.510D-02 - Coeff: -0.327D-01-0.110D-01 0.154D+00 0.893D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=1.40D-08 MaxDP=9.36D-07 DE=-2.26D-10 OVMax= 2.71D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.34D-09 CP: 1.00D+00 8.62D-01 1.36D+00 1.59D+00 1.64D+00 - CP: 1.56D+00 1.32D+00 1.29D+00 1.36D+00 1.23D+00 - E= -1126.62159744997 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 2.69D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -1126.62159744997 IErMin=11 ErrMin= 2.69D-08 - ErrMax= 2.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-13 BMatP= 9.60D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.420D-05-0.123D-04-0.491D-04 0.351D-04 0.938D-03 0.976D-03 - Coeff-Com: -0.626D-02-0.247D-01-0.351D-01 0.189D+00 0.876D+00 - Coeff: -0.420D-05-0.123D-04-0.491D-04 0.351D-04 0.938D-03 0.976D-03 - Coeff: -0.626D-02-0.247D-01-0.351D-01 0.189D+00 0.876D+00 - Gap= 0.466 Goal= None Shift= 0.000 - RMSDP=4.16D-09 MaxDP=2.71D-07 DE=-1.86D-11 OVMax= 6.30D-07 - - Error on total polarization charges = -0.08645 - SCF Done: E(RwB97X) = -1126.62159745 A.U. after 11 cycles - NFock= 11 Conv=0.42D-08 -V/T= 2.0042 - KE= 1.121943013347D+03 PE=-6.689521705508D+03 EE= 2.397327341182D+03 - Leave Link 502 at Thu May 19 02:01:24 2022, MaxMem= 6039797760 cpu: 12937.6 elap: 464.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 02:01:29 2022, MaxMem= 6039797760 cpu: 134.8 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 02:01:29 2022, MaxMem= 6039797760 cpu: 0.5 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 02:04:44 2022, MaxMem= 6039797760 cpu: 5456.4 elap: 195.2 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45178483D+02 1.58795556D+02 8.91063305D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 0.000591786 -0.005395319 0.006889892 - 2 8 0.002347324 -0.002336433 0.000935998 - 3 8 -0.002022341 -0.000696480 -0.000846203 - 4 6 0.002937757 0.002389398 -0.011139641 - 5 6 -0.000796836 0.000490014 -0.000470760 - 6 6 -0.005957485 0.000702545 0.013627109 - 7 6 0.002713943 -0.000902871 0.001683602 - 8 1 -0.063462916 0.001429127 -0.001314160 - 9 1 0.001087345 0.000725885 -0.001495058 - 10 1 -0.000787427 0.000329180 0.000169435 - 11 1 -0.000207825 -0.000083971 -0.000623821 - 12 1 -0.339872963 9.214859711 11.156556561 - 13 1 0.001077551 -0.000997846 -0.000842670 - 14 1 -0.000236498 -0.000336054 -0.001026927 - 15 1 0.000600053 -0.000085649 0.000331651 - 16 1 -0.000080567 0.000110734 0.000074882 - 17 1 -0.000477773 0.000179282 -0.000351191 - 18 8 -0.000820962 0.001205626 -0.000340293 - 19 8 -0.000993822 0.001132006 -0.002589979 - 20 6 0.000103600 0.000274150 0.001417707 - 21 6 0.000247014 -0.001341691 0.000679925 - 22 6 0.000490730 -0.001034810 -0.000224317 - 23 6 0.000284087 0.000189902 0.000806665 - 24 1 0.000016485 -0.000145070 -0.000007224 - 25 1 -0.000225564 -0.000001327 -0.000245917 - 26 1 0.000173097 0.000092705 0.000287308 - 27 1 0.000521510 0.000235171 0.000275786 - 28 1 -0.000028625 0.000025311 -0.000484673 - 29 1 0.000568162 0.000073590 -0.000007521 - 30 1 0.000579311 0.000012621 -0.000440923 - 31 1 -0.000216342 -0.000315336 0.000039547 - 32 1 -0.000477028 0.000305915 -0.000386236 - 33 1 0.000016056 -0.000006501 -0.000020220 - 34 8 0.004339591 0.003031031 -0.005767726 - 35 8 0.007872757 -0.007781162 0.002908256 - 36 6 -0.002016800 0.002326152 -0.000124639 - 37 6 -0.006799157 -0.005581355 0.001896816 - 38 6 -0.001424363 -0.001399434 0.000347044 - 39 6 -0.002659539 -0.003927813 0.003571990 - 40 1 0.000652207 0.001248336 -0.001415948 - 41 1 -0.000206859 -0.000528751 0.000239680 - 42 1 0.000380233 -0.000639097 -0.000257142 - 43 1 7.477126565 -0.262925032 -12.145824945 - 44 1 -0.000329394 -0.000194881 -0.000144569 - 45 1 0.000194701 -0.000074721 -0.000147307 - 46 1 -0.000086640 0.000131805 0.000529616 - 47 1 -0.000896239 0.002118261 -0.001215763 - 48 1 -7.073445476 -8.938281297 0.986914719 - 49 1 -0.000392424 0.001394445 -0.002428416 - ------------------------------------------------------------------- - Cartesian Forces: Max 12.145824945 RMS 1.923539992 - Leave Link 716 at Thu May 19 02:04:44 2022, MaxMem= 6039797760 cpu: 0.7 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 17.054173536 RMS 3.270304215 - Search for a local minimum. - Step number 45 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .32703D+01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 44 45 37 - ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 0 - ITU= 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 -1 - ITU= 0 0 0 0 0 - Use linear search instead of GDIIS. - Skip linear search -- no minimum in search direction. - Steepest descent instead of Quadratic search. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.002 - Steepest descent step scaled to max of 0.05000. - Iteration 1 RMS(Cart)= 0.04526039 RMS(Int)= 0.00067104 - Iteration 2 RMS(Cart)= 0.00105249 RMS(Int)= 0.00006275 - Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00006274 - ITry= 1 IFail=0 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95121 9.69658 0.00000 0.02843 0.02841 3.97962 - R2 3.93457 1.76608 0.00000 0.00518 0.00524 3.93980 - R3 3.97467 0.44303 0.00000 0.00130 0.00130 3.97597 - R4 3.96528 -0.33089 0.00000 -0.00097 -0.00097 3.96431 - R5 3.93250 3.84659 0.00000 0.01128 0.01132 3.94382 - R6 3.94931 5.93221 0.00000 0.01739 0.01745 3.96676 - R7 2.70200 -0.84252 0.00000 -0.00247 -0.00251 2.69949 - R8 2.70541 -5.74591 0.00000 -0.01685 -0.01685 2.68856 - R9 2.69610 -2.24025 0.00000 -0.00657 -0.00652 2.68958 - R10 2.70189 -0.37196 0.00000 -0.00109 -0.00109 2.70080 - R11 2.84733 -4.76500 0.00000 -0.01397 -0.01403 2.83330 - R12 2.10892 0.02940 0.00000 0.00009 0.00009 2.10900 - R13 2.06398 0.02523 0.00000 0.00007 0.00007 2.06405 - R14 2.06367 -0.04555 0.00000 -0.00013 -0.00013 2.06353 - R15 2.06862 -0.02811 0.00000 -0.00008 -0.00008 2.06853 - R16 2.03980 -7.41760 0.00000 -0.02175 -0.02175 2.01805 - R17 2.05411 0.16186 0.00000 0.00047 0.00047 2.05459 - R18 2.06078 -0.12420 0.00000 -0.00036 -0.00036 2.06041 - R19 2.05386 -0.19107 0.00000 -0.00056 -0.00056 2.05330 - R20 2.06137 0.05406 0.00000 0.00016 0.00016 2.06153 - R21 2.06446 0.03968 0.00000 0.00012 0.00012 2.06457 - R22 2.70389 0.54703 0.00000 0.00160 0.00160 2.70549 - R23 2.70133 -0.26468 0.00000 -0.00078 -0.00078 2.70055 - R24 2.69949 -0.23773 0.00000 -0.00070 -0.00070 2.69879 - R25 2.70477 0.15527 0.00000 0.00046 0.00046 2.70522 - R26 2.84474 -0.30839 0.00000 -0.00090 -0.00089 2.84384 - R27 2.06746 -0.13725 0.00000 -0.00040 -0.00040 2.06706 - R28 2.06399 0.04607 0.00000 0.00014 0.00014 2.06412 - R29 2.06376 -0.00279 0.00000 -0.00001 -0.00001 2.06375 - R30 2.06687 0.07377 0.00000 0.00022 0.00022 2.06708 - R31 2.06243 0.15409 0.00000 0.00045 0.00045 2.06288 - R32 2.06544 -0.16919 0.00000 -0.00050 -0.00050 2.06494 - R33 2.05308 -0.04999 0.00000 -0.00015 -0.00015 2.05293 - R34 2.06524 -0.06510 0.00000 -0.00019 -0.00019 2.06505 - R35 2.05276 0.10538 0.00000 0.00031 0.00031 2.05307 - R36 2.06039 0.00089 0.00000 0.00000 0.00000 2.06040 - R37 2.71617 4.71437 0.00000 0.01382 0.01380 2.72997 - R38 2.70344 0.02379 0.00000 0.00007 0.00007 2.70351 - R39 2.68516 -0.00489 0.00000 -0.00001 -0.00003 2.68514 - R40 2.68119 -10.99149 0.00000 -0.03223 -0.03223 2.64897 - R41 2.86605 0.38567 0.00000 0.00113 0.00103 2.86708 - R42 2.06779 0.19052 0.00000 0.00056 0.00056 2.06835 - R43 2.06263 -0.09510 0.00000 -0.00028 -0.00028 2.06235 - R44 2.06325 0.08642 0.00000 0.00025 0.00025 2.06351 - R45 2.08121 -0.60470 0.00000 -0.00177 -0.00177 2.07943 - R46 2.05996 -0.08777 0.00000 -0.00026 -0.00026 2.05970 - R47 2.06269 0.15681 0.00000 0.00046 0.00046 2.06315 - R48 2.05268 -0.06580 0.00000 -0.00019 -0.00019 2.05249 - R49 2.06125 0.01889 0.00000 0.00006 0.00006 2.06130 - R50 2.05275 -2.47830 0.00000 -0.00727 -0.00727 2.04549 - R51 2.05539 0.01095 0.00000 0.00003 0.00003 2.05542 - A1 1.37034 -2.81887 0.00000 -0.00826 -0.00833 1.36201 - A2 1.62935 -6.24626 0.00000 -0.01831 -0.01829 1.61106 - A3 1.63738 7.70225 0.00000 0.02258 0.02266 1.66005 - A4 1.67308 10.92621 0.00000 0.03203 0.03204 1.70512 - A5 1.63013 -2.26930 0.00000 -0.00665 -0.00664 1.62348 - A6 1.68945 -1.55398 0.00000 -0.00456 -0.00460 1.68485 - A7 1.61303 4.84182 0.00000 0.01420 0.01419 1.62722 - A8 1.34998 0.29159 0.00000 0.00085 0.00085 1.35083 - 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Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.359138 42.095698 23.436665 - 2 8 0 37.069545 43.744341 23.204625 - 3 8 0 39.543688 43.670184 24.118170 - 4 6 0 37.734695 44.997349 23.372503 - 5 6 0 38.797391 44.844160 24.419002 - 6 6 0 35.939587 43.897650 22.353837 - 7 6 0 40.774752 43.601568 24.840935 - 8 1 0 38.177942 45.291621 22.391447 - 9 1 0 37.015848 45.755842 23.690236 - 10 1 0 39.455777 45.715151 24.401343 - 11 1 0 38.365856 44.747349 25.420301 - 12 1 0 36.293347 44.261916 21.414374 - 13 1 0 35.448436 42.933010 22.252178 - 14 1 0 35.253856 44.627090 22.785690 - 15 1 0 41.254370 42.665413 24.568550 - 16 1 0 41.409135 44.443003 24.558730 - 17 1 0 40.586520 43.624172 25.916886 - 18 8 0 39.689968 40.634999 24.159188 - 19 8 0 37.527785 41.599483 25.297710 - 20 6 0 39.212083 39.936059 25.313669 - 21 6 0 38.440674 40.915238 26.156790 - 22 6 0 40.659411 39.883165 23.426271 - 23 6 0 36.507369 42.310129 26.006967 - 24 1 0 38.579203 39.104716 24.989910 - 25 1 0 40.055460 39.541025 25.884417 - 26 1 0 37.888945 40.378948 26.931805 - 27 1 0 39.101749 41.646299 26.631177 - 28 1 0 41.546085 39.730461 24.044447 - 29 1 0 40.241937 38.915634 23.137074 - 30 1 0 40.917569 40.458049 22.541369 - 31 1 0 36.954617 43.068582 26.654177 - 32 1 0 35.868737 42.786383 25.268271 - 33 1 0 35.926186 41.609924 26.607572 - 34 8 0 37.151391 40.764165 22.376551 - 35 8 0 39.208394 42.130776 21.517334 - 36 6 0 37.771539 40.308493 21.153948 - 37 6 0 38.476258 41.476663 20.490150 - 38 6 0 36.204136 39.834221 22.910058 - 39 6 0 40.033449 43.129180 20.981201 - 40 1 0 38.470446 39.505734 21.409074 - 41 1 0 37.014533 39.914800 20.473512 - 42 1 0 39.140323 41.122000 19.699196 - 43 1 0 37.786808 42.205217 20.037687 - 44 1 0 35.379247 39.713810 22.207885 - 45 1 0 36.681640 38.869131 23.090485 - 46 1 0 35.839995 40.245946 23.846843 - 47 1 0 40.763833 42.686163 20.302888 - 48 1 0 39.372668 43.805758 20.454650 - 49 1 0 40.542278 43.621232 21.807053 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.105924 0.000000 - 3 O 2.084854 2.638456 0.000000 - 4 C 2.968774 1.428508 2.364285 0.000000 - 5 C 2.951456 2.381127 1.423263 1.499316 0.000000 - 6 C 3.205273 1.422726 4.019224 2.338681 3.650730 - 7 C 3.174084 4.052956 1.429201 3.653279 2.373187 - 8 H 3.367379 2.069753 2.734208 1.116036 2.166776 - 9 H 3.907094 2.069985 3.305008 1.092249 2.129827 - 10 H 3.903033 3.318182 2.066351 2.129760 1.091975 - 11 H 3.311512 2.756024 2.059883 2.157392 1.094621 - 12 H 3.612430 2.018753 4.269119 2.540199 3.954368 - 13 H 3.252120 2.047781 4.560312 3.277743 4.423021 - 14 H 4.058878 2.061912 4.592803 2.576044 3.907873 - 15 H 3.160397 4.531791 2.034413 4.388230 3.287255 - 16 H 4.008909 4.599323 2.066696 3.900762 2.646064 - 17 H 3.667283 4.442963 2.079662 4.061085 2.633061 - 18 O 2.103994 4.176818 3.038984 4.844797 4.310595 - 19 O 2.097824 3.031733 3.121375 3.910847 3.593321 - 20 C 2.985749 4.851963 3.934827 5.618492 5.006181 - 21 C 2.966347 4.312667 3.600325 4.991422 4.310868 - 22 C 3.191656 5.276830 4.008125 5.891666 5.391113 - 23 C 3.175135 3.197832 3.825773 3.958267 3.766583 - 24 H 3.377421 5.195424 4.746963 6.168657 5.771894 - 25 H 3.923692 5.810752 4.520121 6.439498 5.643884 - 26 H 3.922285 5.088139 4.635402 5.832842 5.203611 - 27 H 3.310339 4.502543 3.256782 4.870044 3.900342 - 28 H 4.015019 6.070910 4.420005 6.535925 5.817691 - 29 H 3.707761 5.777979 4.904676 6.582472 6.235180 - 30 H 3.166862 5.103617 3.832970 5.605953 5.220979 - 31 H 3.643016 3.516998 3.673765 3.885621 3.397721 - 32 H 3.167637 2.572598 3.950836 3.458916 3.678684 - 33 H 4.026150 4.176488 4.850579 5.021058 4.847055 - 34 O 2.086978 3.094165 4.147442 4.387711 4.850493 - 35 O 2.099119 3.166262 3.040813 3.718962 3.993876 - 36 C 2.958069 4.062404 4.819553 5.187361 5.682009 - 37 C 3.013117 3.806518 4.371896 4.610109 5.184500 - 38 C 3.167905 4.015562 5.227499 5.405030 5.839637 - 39 C 3.146539 3.755897 3.220734 3.806922 4.035773 - 40 H 3.291114 4.811685 5.082685 5.878283 6.137210 - 41 H 3.917212 4.703975 5.812320 5.895344 6.560797 - 42 H 3.940433 4.842812 5.116960 5.521531 6.020685 - 43 H 3.448566 3.593447 4.677937 4.349679 5.213561 - 44 H 4.007872 4.482832 6.053483 5.900869 6.549293 - 45 H 3.653022 4.891950 5.683094 6.224429 6.476290 - 46 H 3.152127 3.763377 5.051373 5.137189 5.497011 - 47 H 3.993967 4.815349 4.124734 4.892831 5.046408 - 48 H 3.583847 3.587549 3.670014 3.552001 4.138273 - 49 H 3.122337 3.745428 2.518102 3.496692 3.370824 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.445378 0.000000 - 8 H 2.637197 3.949645 0.000000 - 9 H 2.529264 4.482674 1.803557 0.000000 - 10 H 4.456365 2.529856 2.419075 2.541768 0.000000 - 11 H 4.001496 2.729700 3.083100 2.415100 1.778439 - 12 H 1.067908 5.679821 2.359377 2.816624 4.586375 - 13 H 1.087241 5.959721 3.610076 3.534568 5.330854 - 14 H 1.090324 5.979634 3.024452 2.279671 4.631453 - 15 H 5.888147 1.086560 4.593599 5.318577 3.544545 - 16 H 5.922408 1.090915 3.982195 4.666776 2.336394 - 17 H 5.862090 1.092526 4.583706 4.717170 2.819157 - 18 O 5.288624 3.231418 5.205311 5.796022 5.091309 - 19 O 4.058366 3.841846 4.743517 4.485685 4.632424 - 20 C 5.929927 4.012650 6.187962 6.428752 5.855735 - 21 C 5.441753 3.794175 5.779236 5.616535 5.210681 - 22 C 6.288318 3.980087 6.039863 6.916181 6.034199 - 23 C 4.023426 4.608471 4.975148 4.183148 4.781769 - 24 H 6.073605 5.006427 6.722412 6.954906 6.694225 - 25 H 6.955975 4.253733 6.985362 7.257936 6.378007 - 26 H 6.094182 4.804674 6.695725 6.338853 6.110095 - 27 H 5.776114 3.134802 5.667196 5.467035 4.653285 - 28 H 7.187242 4.026762 6.708450 7.546770 6.349274 - 29 H 6.629039 5.014480 6.743089 7.583013 6.960593 - 30 H 6.053621 3.897449 5.558008 6.679067 5.764847 - 31 H 4.495616 4.262084 4.960776 4.001258 4.281985 - 32 H 3.119913 4.991606 4.459233 3.552990 4.711274 - 33 H 4.829920 5.531387 6.033325 5.185253 5.846225 - 34 O 3.359719 5.220421 4.642401 5.163427 5.824281 - 35 O 3.808764 3.957654 3.437564 4.761288 4.607217 - 36 C 4.204501 5.784247 5.150547 6.056190 6.527954 - 37 C 3.971046 5.359816 4.272918 5.539379 5.849929 - 38 C 4.109844 6.229905 5.826498 6.027698 6.883490 - 39 C 4.385702 3.958564 3.179285 4.831578 4.326468 - 40 H 5.156234 5.819223 5.875977 6.810536 6.962859 - 41 H 4.533677 6.841483 5.825994 6.668215 7.418329 - 42 H 4.999607 5.937769 5.055703 6.474125 6.580785 - 43 H 3.411907 5.826560 3.901161 5.151935 5.843508 - 44 H 4.223719 7.152558 6.243266 6.432883 7.579278 - 45 H 5.136078 6.497199 6.631437 6.920852 7.502145 - 46 H 3.946381 6.049813 5.748305 5.636143 6.579784 - 47 H 5.380283 4.629466 4.223426 5.911384 5.261474 - 48 H 3.924462 4.609449 2.717782 4.452690 4.385096 - 49 H 4.643291 3.042839 2.953269 4.531959 3.506469 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.536341 0.000000 - 13 H 4.673347 1.783754 0.000000 - 14 H 4.079238 1.759091 1.786729 0.000000 - 15 H 3.661072 6.091747 6.256681 6.559949 0.000000 - 16 H 3.177495 6.007582 6.567358 6.408199 1.784342 - 17 H 2.537612 6.253852 6.348834 6.264786 1.784167 - 18 O 4.500567 5.676756 5.187305 6.123918 2.595671 - 19 O 3.259824 4.867513 3.921384 4.543941 3.944022 - 20 C 4.886305 6.514334 5.702585 6.638072 3.489342 - 21 C 3.902959 6.188843 5.317038 5.941210 3.674575 - 22 C 5.735576 6.502591 6.150960 7.220470 3.065890 - 23 C 3.120608 4.994716 3.950666 4.161277 4.972855 - 24 H 5.663044 6.678795 5.652674 6.812719 4.473547 - 25 H 5.493267 7.511430 6.776680 7.650201 3.595927 - 26 H 4.647043 6.932922 5.863295 6.494665 4.705208 - 27 H 3.409439 6.476388 5.846192 6.203158 3.150682 - 28 H 6.097212 7.419071 7.116872 8.071777 2.995617 - 29 H 6.537714 6.865987 6.316645 7.591123 4.139443 - 30 H 5.761734 6.092860 6.010031 7.036919 3.015850 - 31 H 2.516407 5.414504 4.654520 4.504079 4.795859 - 32 H 3.178695 4.148494 3.048765 3.151108 5.432245 - 33 H 4.147895 5.842702 4.576927 4.915495 5.801828 - 34 O 5.158013 3.727772 2.760328 4.323219 5.025340 - 35 O 4.773832 3.612458 3.914187 4.845481 3.712381 - 36 C 6.185340 4.228762 3.673010 5.258478 5.417074 - 37 C 5.917429 3.657447 3.793863 5.057526 5.075863 - 38 C 5.925637 4.674346 3.256744 4.887749 6.022549 - 39 C 5.010484 3.931805 4.761954 5.323948 3.817696 - 40 H 6.601167 5.230779 4.646460 6.202403 5.264607 - 41 H 7.046299 4.505857 3.837434 5.536409 6.504723 - 42 H 6.817184 4.572328 4.840197 6.075914 5.528284 - 43 H 5.980825 2.890623 3.301762 4.453407 5.724027 - 44 H 6.676523 4.706433 3.220249 4.948727 6.985826 - 45 H 6.543552 5.660587 4.328818 5.940165 6.124237 - 46 H 5.396144 4.717038 3.149062 4.545770 5.974122 - 47 H 6.015538 4.868639 5.666931 6.347547 4.293825 - 48 H 5.153441 3.257509 4.403679 4.803431 4.665336 - 49 H 4.365835 4.314868 5.159361 5.471461 3.007745 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786551 0.000000 - 18 O 4.197149 3.581684 0.000000 - 19 O 4.867913 3.720028 2.627070 0.000000 - 20 C 5.070455 3.981849 1.431684 2.367296 0.000000 - 21 C 4.879619 3.464179 2.372695 1.428138 1.504897 - 22 C 4.757801 4.494842 1.429070 4.031763 2.379039 - 23 C 5.538398 4.286526 4.043425 1.431543 3.665017 - 24 H 6.057371 5.031311 2.065349 2.724717 1.093841 - 25 H 5.255404 4.117666 2.075279 3.312192 1.092287 - 26 H 5.877054 4.340328 3.316120 2.071330 2.136635 - 27 H 4.176197 2.574246 2.734860 2.063417 2.161694 - 28 H 4.742499 4.425808 2.067976 4.605502 2.664725 - 29 H 5.825398 5.478724 2.074995 4.386116 2.615231 - 30 H 4.493467 4.639832 2.038541 4.515630 3.296483 - 31 H 5.111033 3.747400 4.430513 2.080091 4.087275 - 32 H 5.826135 4.835295 4.523309 2.040108 4.393674 - 33 H 6.502832 5.123764 4.594684 2.069050 3.908085 - 34 O 6.035242 5.702081 3.104650 3.061470 3.682238 - 35 O 4.409053 4.846186 3.073866 4.171086 4.385083 - 36 C 6.474475 6.450072 3.580286 4.347049 4.417823 - 37 C 5.827031 6.206002 3.955165 4.901767 5.116761 - 38 C 7.144998 6.527636 3.788481 3.251011 3.851683 - 39 C 4.051834 4.991181 4.054444 5.220208 5.444350 - 40 H 6.552317 6.462172 3.213347 4.515959 3.997633 - 41 H 7.517058 7.493254 4.610948 5.135608 5.315713 - 42 H 6.308062 6.856531 4.520045 5.845651 5.738808 - 43 H 6.210376 6.664593 4.803579 5.301118 5.917472 - 44 H 8.015690 7.494219 4.820631 4.209394 4.938210 - 45 H 7.454730 6.771044 3.648349 3.611457 3.533274 - 46 H 7.009806 6.182798 3.882166 2.604940 3.690337 - 47 H 4.649204 5.694583 4.497945 6.049887 5.922747 - 48 H 4.625662 5.598431 4.886511 5.632625 6.213728 - 49 H 2.999746 4.110072 3.895710 5.035804 5.257972 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.666565 0.000000 - 23 C 2.388690 5.457985 0.000000 - 24 H 2.158423 2.716287 3.949883 0.000000 - 25 H 2.137798 2.554271 4.502434 1.780405 0.000000 - 26 H 1.092090 4.495559 2.548242 2.423031 2.548122 - 27 H 1.093852 3.975723 2.749749 3.070253 2.428867 - 28 H 3.938180 1.091628 5.991230 3.176137 2.375572 - 29 H 4.044953 1.092719 5.805677 2.496686 2.823789 - 30 H 4.406279 1.086364 5.906813 3.646206 3.572133 - 31 H 2.663204 5.855917 1.092777 4.595792 4.759351 - 32 H 3.302350 5.896796 1.086435 4.580261 5.332977 - 33 H 2.647347 5.958674 1.090315 3.991416 4.674848 - 34 O 3.996909 3.766202 3.998086 3.409116 4.715381 - 35 O 4.857106 3.286525 5.242568 4.648840 5.147402 - 36 C 5.083730 3.699211 5.399674 4.100733 5.308733 - 37 C 5.694495 3.990764 5.916626 5.087689 5.944636 - 38 C 4.088027 4.485347 3.976546 3.240201 4.874984 - 39 C 5.850230 4.111789 6.193740 5.863523 6.075926 - 40 H 4.952615 3.000518 5.732271 3.604863 4.747864 - 41 H 5.944275 4.690941 6.050946 4.847916 6.218106 - 42 H 6.498675 4.211108 6.937729 5.689987 6.449335 - 43 H 6.287687 5.012612 6.105758 5.896229 6.813880 - 44 H 5.139029 5.421556 4.737780 4.283734 5.950942 - 45 H 4.084480 4.118698 4.514057 2.695192 4.431721 - 46 H 3.542222 4.851315 3.061434 3.179979 4.734846 - 47 H 6.542279 4.198002 7.127090 6.290275 6.445709 - 48 H 6.460504 5.086548 6.424568 6.580119 6.938049 - 49 H 5.537089 4.075381 5.969821 5.863716 5.788781 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779733 0.000000 - 28 H 4.704471 4.041830 0.000000 - 29 H 4.698707 4.578790 1.785517 0.000000 - 30 H 5.334299 4.629867 1.784281 1.786165 0.000000 - 31 H 2.860800 2.575577 6.247826 6.357946 6.279734 - 32 H 3.555887 3.689130 6.562674 6.216879 6.192563 - 33 H 2.339413 3.175860 6.456412 6.158674 6.540239 - 34 O 4.630629 4.762762 4.812875 3.680617 3.782191 - 35 O 5.841776 5.137848 4.196738 3.745518 2.601527 - 36 C 5.779480 5.793033 4.789187 3.460594 3.441629 - 37 C 6.560857 6.175131 5.010598 4.084446 3.347398 - 38 C 4.394287 5.052377 5.462053 4.147188 4.768809 - 39 C 6.897272 5.915170 4.819008 4.737639 3.217256 - 40 H 5.621496 5.678990 4.056507 2.544088 2.859617 - 41 H 6.533727 6.728403 5.772393 4.302213 4.450263 - 42 H 7.377582 6.951888 5.158030 4.230911 3.417218 - 43 H 7.132641 6.746523 6.025837 5.143463 4.372949 - 44 H 5.390400 6.095658 6.434526 5.014601 5.598045 - 45 H 4.300334 5.109412 5.031377 3.560905 4.557332 - 46 H 3.705790 4.511379 5.732734 4.653020 5.246999 - 47 H 7.584904 6.625035 4.831910 4.745722 3.162108 - 48 H 7.476496 6.548752 5.849652 5.644850 4.236540 - 49 H 6.619340 5.408111 4.599093 4.899164 3.268912 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783118 0.000000 - 33 H 1.785364 1.783559 0.000000 - 34 O 4.862833 3.754545 4.485307 0.000000 - 35 O 5.687368 5.064845 6.079038 2.614793 0.000000 - 36 C 6.207897 5.166067 5.902632 1.444638 2.348898 - 37 C 6.545597 5.598658 6.628988 2.412765 1.420913 - 38 C 5.004272 3.793273 4.111202 1.430635 4.029815 - 39 C 6.454885 5.986761 7.129783 3.980774 1.401772 - 40 H 6.519412 5.694291 6.158349 2.063872 2.728944 - 41 H 6.939060 5.705133 6.456364 2.088470 3.288334 - 42 H 7.545745 6.669936 7.635078 3.354419 2.080358 - 43 H 6.724276 5.601407 6.854172 2.819694 2.053242 - 44 H 5.788420 4.364203 4.821995 2.066927 4.580497 - 45 H 5.514509 4.555044 4.522450 2.078827 4.415611 - 46 H 4.134100 2.911203 3.080501 2.037172 4.508360 - 47 H 7.415879 6.973309 8.019362 4.587363 2.050055 - 48 H 6.695113 6.040497 7.386364 4.228364 1.990439 - 49 H 6.055687 5.875286 6.956914 4.470489 2.021049 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.517194 0.000000 - 38 C 2.401168 3.703527 0.000000 - 39 C 3.619718 2.323099 5.407484 0.000000 - 40 H 1.094523 2.174630 2.738068 3.969309 0.000000 - 41 H 1.091350 2.139237 2.569045 4.438901 1.778284 - 42 H 2.156773 1.091960 4.537533 2.543616 2.446371 - 43 H 2.200871 1.100389 4.046849 2.606017 3.104073 - 44 H 2.680949 3.955975 1.089949 5.901788 3.199516 - 45 H 2.647606 4.096538 1.091771 5.816504 2.536185 - 46 H 3.314583 4.442065 1.086132 5.840377 3.661954 - 47 H 3.915539 2.594409 5.976767 1.090795 4.074114 - 48 H 3.909411 2.495896 5.642847 1.082425 4.496124 - 49 H 4.367812 3.256048 5.863236 1.087683 4.624737 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.564348 0.000000 - 43 H 2.456087 1.766335 0.000000 - 44 H 2.392197 4.735210 4.088181 0.000000 - 45 H 2.837744 4.756194 4.655153 1.785691 0.000000 - 46 H 3.587277 5.372394 4.705156 1.783716 1.782152 - 47 H 4.665493 2.333846 3.027263 6.438763 6.245377 - 48 H 4.549804 2.797723 2.291406 5.980408 6.209633 - 49 H 5.287812 3.557344 3.567684 6.487334 6.255732 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.538995 0.000000 - 48 H 6.054669 1.792168 0.000000 - 49 H 6.137162 1.784924 1.797506 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3657285 0.3622433 0.3173608 - Leave Link 202 at Thu May 19 02:04:44 2022, MaxMem= 6039797760 cpu: 1.4 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2040.0455548436 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2915 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.11D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 227 - GePol: Fraction of low-weight points (<1% of avg) = 7.79% - GePol: Cavity surface area = 369.620 Ang**2 - GePol: Cavity volume = 448.242 Ang**3 - Leave Link 301 at Thu May 19 02:04:44 2022, MaxMem= 6039797760 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108226. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.20D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 02:04:46 2022, MaxMem= 6039797760 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 02:04:46 2022, MaxMem= 6039797760 cpu: 4.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.043294 -0.033824 -0.019973 - Rot= 1.000000 0.000085 0.000209 -0.000163 Ang= 0.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 3.69D-02 ExpMax= 3.14D+04 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Harris En= -1083.86516251928 - Leave Link 401 at Thu May 19 02:04:50 2022, MaxMem= 6039797760 cpu: 110.3 elap: 4.0 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25491675. - Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2214. - Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2656 492. - Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2214. - Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2828 2808. - E= -1126.62949180222 - DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.62949180222 IErMin= 1 ErrMin= 1.87D-03 - ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 5.72D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.707 Goal= None Shift= 0.000 - GapD= 0.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.79D-04 MaxDP=1.99D-02 OVMax= 1.61D-02 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.77D-04 CP: 9.94D-01 - E= -1126.63747428272 Delta-E= -0.007982480498 Rises=F Damp=F - DIIS: error= 7.70D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63747428272 IErMin= 2 ErrMin= 7.70D-04 - ErrMax= 7.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-04 BMatP= 5.72D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 - Coeff-Com: 0.706D-01 0.929D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.700D-01 0.930D+00 - Gap= 0.496 Goal= None Shift= 0.000 - RMSDP=6.00D-05 MaxDP=2.69D-03 DE=-7.98D-03 OVMax= 4.49D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.42D-05 CP: 9.94D-01 1.07D+00 - E= -1126.63807006935 Delta-E= -0.000595786624 Rises=F Damp=F - DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63807006935 IErMin= 3 ErrMin= 2.90D-04 - ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 5.00D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 - Coeff-Com: -0.460D-01 0.288D+00 0.758D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.459D-01 0.287D+00 0.759D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.31D-05 MaxDP=9.80D-04 DE=-5.96D-04 OVMax= 2.01D-03 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.65D-05 CP: 9.93D-01 1.11D+00 1.06D+00 - E= -1126.63819470097 Delta-E= -0.000124631627 Rises=F Damp=F - DIIS: error= 1.74D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63819470097 IErMin= 4 ErrMin= 1.74D-04 - ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 1.41D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 - Coeff-Com: -0.294D-01 0.357D-01 0.337D+00 0.657D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.293D-01 0.356D-01 0.336D+00 0.658D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=8.15D-06 MaxDP=5.04D-04 DE=-1.25D-04 OVMax= 8.62D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.43D-06 CP: 9.93D-01 1.12D+00 1.15D+00 1.10D+00 - E= -1126.63822008777 Delta-E= -0.000025386795 Rises=F Damp=F - DIIS: error= 2.93D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63822008777 IErMin= 5 ErrMin= 2.93D-05 - ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.11D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-02-0.309D-01-0.493D-01 0.107D+00 0.972D+00 - Coeff: 0.109D-02-0.309D-01-0.493D-01 0.107D+00 0.972D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.77D-06 MaxDP=3.51D-04 DE=-2.54D-05 OVMax= 5.08D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.92D-06 CP: 9.93D-01 1.12D+00 1.20D+00 1.26D+00 1.33D+00 - E= -1126.63822239369 Delta-E= -0.000002305919 Rises=F Damp=F - DIIS: error= 6.75D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63822239369 IErMin= 6 ErrMin= 6.75D-06 - ErrMax= 6.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.41D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.178D-02-0.112D-01-0.308D-01-0.398D-02 0.268D+00 0.776D+00 - Coeff: 0.178D-02-0.112D-01-0.308D-01-0.398D-02 0.268D+00 0.776D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.16D-06 MaxDP=8.03D-05 DE=-2.31D-06 OVMax= 1.15D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.67D-07 CP: 9.93D-01 1.12D+00 1.21D+00 1.30D+00 1.44D+00 - CP: 1.23D+00 - E= -1126.63822255685 Delta-E= -0.000000163162 Rises=F Damp=F - DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63822255685 IErMin= 7 ErrMin= 2.27D-06 - ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.18D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-03 0.102D-02 0.722D-03-0.115D-01-0.669D-01 0.141D+00 - Coeff-Com: 0.936D+00 - Coeff: 0.190D-03 0.102D-02 0.722D-03-0.115D-01-0.669D-01 0.141D+00 - Coeff: 0.936D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.37D-07 MaxDP=3.56D-05 DE=-1.63D-07 OVMax= 6.05D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.21D-07 CP: 9.93D-01 1.12D+00 1.21D+00 1.31D+00 1.49D+00 - CP: 1.39D+00 1.15D+00 - E= -1126.63822257685 Delta-E= -0.000000020006 Rises=F Damp=F - DIIS: error= 6.03D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63822257685 IErMin= 8 ErrMin= 6.03D-07 - ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-04 0.103D-02 0.213D-02-0.319D-02-0.376D-01-0.119D-01 - Coeff-Com: 0.276D+00 0.773D+00 - Coeff: -0.396D-04 0.103D-02 0.213D-02-0.319D-02-0.376D-01-0.119D-01 - Coeff: 0.276D+00 0.773D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=7.20D-06 DE=-2.00D-08 OVMax= 1.45D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.92D-08 CP: 9.93D-01 1.12D+00 1.21D+00 1.31D+00 1.50D+00 - CP: 1.42D+00 1.22D+00 1.12D+00 - E= -1126.63822257828 Delta-E= -0.000000001423 Rises=F Damp=F - DIIS: error= 3.60D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63822257828 IErMin= 9 ErrMin= 3.60D-07 - ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.411D-04 0.323D-03 0.825D-03 0.220D-03-0.736D-02-0.252D-01 - Coeff-Com: -0.103D-01 0.313D+00 0.728D+00 - Coeff: -0.411D-04 0.323D-03 0.825D-03 0.220D-03-0.736D-02-0.252D-01 - Coeff: -0.103D-01 0.313D+00 0.728D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.71D-08 MaxDP=2.44D-06 DE=-1.42D-09 OVMax= 5.33D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.28D-08 CP: 9.93D-01 1.12D+00 1.21D+00 1.31D+00 1.50D+00 - CP: 1.43D+00 1.25D+00 1.24D+00 1.10D+00 - E= -1126.63822257851 Delta-E= -0.000000000230 Rises=F Damp=F - DIIS: error= 7.00D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -1126.63822257851 IErMin=10 ErrMin= 7.00D-08 - ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.20D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.737D-05-0.281D-04 0.112D-04 0.464D-03 0.213D-02-0.557D-02 - Coeff-Com: -0.339D-01-0.861D-02 0.187D+00 0.859D+00 - Coeff: -0.737D-05-0.281D-04 0.112D-04 0.464D-03 0.213D-02-0.557D-02 - Coeff: -0.339D-01-0.861D-02 0.187D+00 0.859D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.03D-08 MaxDP=6.27D-07 DE=-2.30D-10 OVMax= 1.81D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.40D-09 CP: 9.93D-01 1.12D+00 1.21D+00 1.31D+00 1.50D+00 - CP: 1.43D+00 1.25D+00 1.29D+00 1.21D+00 1.14D+00 - E= -1126.63822257852 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 2.49D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -1126.63822257852 IErMin=11 ErrMin= 2.49D-08 - ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 1.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-05-0.299D-04-0.375D-04 0.670D-04 0.769D-03 0.940D-03 - Coeff-Com: -0.373D-02-0.237D-01-0.252D-01 0.147D+00 0.904D+00 - Coeff: 0.129D-05-0.299D-04-0.375D-04 0.670D-04 0.769D-03 0.940D-03 - Coeff: -0.373D-02-0.237D-01-0.252D-01 0.147D+00 0.904D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.90D-09 MaxDP=1.57D-07 DE=-1.25D-11 OVMax= 4.23D-07 - - Error on total polarization charges = 0.03829 - SCF Done: E(RwB97X) = -1126.63822258 A.U. after 11 cycles - NFock= 11 Conv=0.29D-08 -V/T= 2.0041 - KE= 1.122005402703D+03 PE=-6.681750459072D+03 EE= 2.393061278946D+03 - Leave Link 502 at Thu May 19 02:12:31 2022, MaxMem= 6039797760 cpu: 12867.9 elap: 461.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 50986 LenP2D= 108226. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 202 - Leave Link 701 at Thu May 19 02:12:36 2022, MaxMem= 6039797760 cpu: 136.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 02:12:37 2022, MaxMem= 6039797760 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 02:15:49 2022, MaxMem= 6039797760 cpu: 5377.3 elap: 192.3 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45069969D+02 1.59091185D+02 8.86614067D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.001527826 -0.001675248 -0.000516533 - 2 8 0.004361406 0.001024020 0.007188191 - 3 8 0.000930015 -0.001945935 -0.000156378 - 4 6 0.005590820 0.004104018 -0.011825629 - 5 6 -0.000218251 0.002190876 0.002664544 - 6 6 -0.005872939 -0.004842337 0.008691050 - 7 6 0.001839475 -0.001670381 0.000066420 - 8 1 -0.005290735 -0.001936493 0.011332831 - 9 1 0.000263729 0.000488395 -0.001162580 - 10 1 -0.000436957 0.000493389 0.000243456 - 11 1 0.000108748 0.000573743 0.000141853 - 12 1 0.001262311 0.003566696 -0.018123777 - 13 1 0.000904874 -0.000205313 -0.000384935 - 14 1 -0.001404647 -0.000823783 0.000819617 - 15 1 0.000831226 -0.000333203 0.000202404 - 16 1 -0.000020002 -0.000015339 0.000083683 - 17 1 -0.000267015 0.000130781 -0.000072140 - 18 8 -0.000692949 -0.000115790 0.001315485 - 19 8 -0.001148758 0.000473797 -0.001160122 - 20 6 0.000626306 0.000713916 0.000171421 - 21 6 -0.000349458 -0.000612525 0.000516099 - 22 6 0.000628237 -0.000575293 -0.000280385 - 23 6 0.000055609 -0.000231671 0.000195671 - 24 1 -0.000065526 -0.000357405 -0.000165466 - 25 1 -0.000110879 -0.000004686 -0.000187948 - 26 1 0.000148122 -0.000039007 0.000330548 - 27 1 0.000481214 0.000221135 0.000359271 - 28 1 -0.000044918 -0.000030457 -0.000435349 - 29 1 0.000288161 -0.000004343 -0.000208434 - 30 1 0.000275645 0.000164359 -0.000585412 - 31 1 -0.000022519 -0.000329249 0.000102070 - 32 1 -0.000150662 0.000103583 -0.000026024 - 33 1 0.000139456 -0.000162059 0.000138463 - 34 8 0.004839535 0.001720794 -0.008692535 - 35 8 -0.002788212 -0.013688801 0.008038754 - 36 6 -0.004262224 0.001591260 -0.001129595 - 37 6 -0.010503323 -0.004820417 0.006775188 - 38 6 0.000391917 -0.000143513 -0.000950130 - 39 6 0.008612358 0.008383920 0.000205889 - 40 1 0.000473527 0.000996909 -0.001381221 - 41 1 -0.001399260 -0.000807743 0.001479147 - 42 1 0.001872613 -0.001842322 0.001794077 - 43 1 -0.000903290 -0.004218473 0.003110212 - 44 1 -0.000521002 -0.000305465 -0.000096979 - 45 1 0.000084623 -0.000356452 -0.000045858 - 46 1 -0.000229133 0.000343610 0.000533347 - 47 1 0.000203924 0.001275688 -0.001038347 - 48 1 0.003140242 0.011404260 -0.006379972 - 49 1 -0.000123607 0.002128553 -0.001493941 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.018123777 RMS 0.003583542 - Leave Link 716 at Thu May 19 02:15:49 2022, MaxMem= 6039797760 cpu: 1.3 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.026827484 RMS 0.002873241 - Search for a local minimum. - Step number 46 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .28732D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 44 45 46 37 - ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 0 - ITU= 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 0 - ITU= -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.67232. - Iteration 1 RMS(Cart)= 0.03057280 RMS(Int)= 0.00030262 - Iteration 2 RMS(Cart)= 0.00049956 RMS(Int)= 0.00001404 - Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001404 - ITry= 1 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.97962 -0.00087 -0.01927 0.00000 -0.01927 3.96035 - R2 3.93980 0.00070 -0.00356 0.00000 -0.00357 3.93623 - R3 3.97597 0.00025 -0.00088 0.00000 -0.00088 3.97509 - R4 3.96431 0.00070 0.00066 0.00000 0.00066 3.96498 - R5 3.94382 0.00127 -0.00768 0.00000 -0.00769 3.93613 - R6 3.96676 -0.00169 -0.01185 0.00000 -0.01186 3.95490 - R7 2.69949 0.00302 0.00171 0.00000 0.00172 2.70121 - R8 2.68856 0.00920 0.01141 0.00000 0.01141 2.69997 - R9 2.68958 0.00513 0.00442 0.00000 0.00441 2.69399 - R10 2.70080 0.00228 0.00074 0.00000 0.00074 2.70154 - R11 2.83330 0.00344 0.00952 0.00000 0.00954 2.84283 - R12 2.10900 -0.01257 -0.00007 0.00000 -0.00007 2.10893 - R13 2.06405 -0.00017 -0.00005 0.00000 -0.00005 2.06400 - R14 2.06353 0.00012 0.00009 0.00000 0.00009 2.06363 - R15 2.06853 0.00004 0.00006 0.00000 0.00006 2.06859 - R16 2.01805 0.01759 0.01474 0.00000 0.01474 2.03279 - R17 2.05459 -0.00019 -0.00032 0.00000 -0.00032 2.05427 - R18 2.06041 0.00065 0.00025 0.00000 0.00025 2.06066 - R19 2.05330 0.00060 0.00038 0.00000 0.00038 2.05368 - R20 2.06153 -0.00005 -0.00011 0.00000 -0.00011 2.06142 - R21 2.06457 -0.00001 -0.00008 0.00000 -0.00008 2.06449 - R22 2.70549 -0.00031 -0.00109 0.00000 -0.00109 2.70440 - R23 2.70055 0.00177 0.00052 0.00000 0.00052 2.70107 - R24 2.69879 0.00142 0.00048 0.00000 0.00048 2.69927 - R25 2.70522 -0.00011 -0.00031 0.00000 -0.00031 2.70491 - R26 2.84384 0.00029 0.00061 0.00000 0.00060 2.84445 - R27 2.06706 0.00036 0.00027 0.00000 0.00027 2.06733 - R28 2.06412 -0.00019 -0.00009 0.00000 -0.00009 2.06403 - R29 2.06375 0.00018 0.00001 0.00000 0.00001 2.06376 - R30 2.06708 0.00059 -0.00015 0.00000 -0.00015 2.06693 - R31 2.06288 -0.00027 -0.00031 0.00000 -0.00031 2.06257 - R32 2.06494 -0.00005 0.00034 0.00000 0.00034 2.06528 - R33 2.05293 0.00062 0.00010 0.00000 0.00010 2.05303 - R34 2.06505 -0.00019 0.00013 0.00000 0.00013 2.06518 - R35 2.05307 0.00016 -0.00021 0.00000 -0.00021 2.05286 - R36 2.06040 0.00011 -0.00000 0.00000 -0.00000 2.06039 - R37 2.72997 -0.00886 -0.00936 0.00000 -0.00936 2.72062 - R38 2.70351 0.00025 -0.00005 0.00000 -0.00005 2.70346 - R39 2.68514 0.00637 0.00002 0.00000 0.00002 2.68516 - R40 2.64897 0.02683 0.02184 0.00000 0.02184 2.67081 - R41 2.86708 -0.00659 -0.00071 0.00000 -0.00069 2.86639 - R42 2.06835 -0.00074 -0.00038 0.00000 -0.00038 2.06797 - R43 2.06235 0.00033 0.00019 0.00000 0.00019 2.06254 - R44 2.06351 0.00045 -0.00017 0.00000 -0.00017 2.06333 - R45 2.07943 -0.00351 0.00119 0.00000 0.00119 2.08063 - R46 2.05970 0.00049 0.00017 0.00000 0.00017 2.05988 - R47 2.06315 0.00034 -0.00031 0.00000 -0.00031 2.06284 - R48 2.05249 0.00066 0.00013 0.00000 0.00013 2.05262 - R49 2.06130 0.00027 -0.00004 0.00000 -0.00004 2.06126 - R50 2.04549 0.00831 0.00493 0.00000 0.00493 2.05042 - R51 2.05542 -0.00022 -0.00002 0.00000 -0.00002 2.05540 - A1 1.36201 0.00079 0.00565 0.00000 0.00567 1.36768 - A2 1.61106 0.00142 0.01242 0.00000 0.01241 1.62347 - A3 1.66005 -0.00138 -0.01537 0.00000 -0.01539 1.64465 - A4 1.70512 -0.00194 -0.02174 0.00000 -0.02175 1.68337 - A5 1.62348 -0.00042 0.00451 0.00000 0.00451 1.62799 - A6 1.68485 0.00001 0.00313 0.00000 0.00314 1.68799 - A7 1.62722 0.00011 -0.00963 0.00000 -0.00963 1.61759 - A8 1.35083 0.00012 -0.00058 0.00000 -0.00058 1.35025 - A9 1.66849 0.00062 0.00304 0.00000 0.00305 1.67154 - A10 1.64054 0.00037 0.00767 0.00000 0.00766 1.64820 - A11 1.64123 -0.00067 -0.00249 0.00000 -0.00250 1.63874 - A12 1.34932 0.00055 0.00905 0.00000 0.00908 1.35840 - A13 1.96991 0.00081 -0.00016 0.00000 -0.00018 1.96973 - A14 2.26088 -0.00738 -0.03235 0.00000 -0.03237 2.22851 - A15 1.92364 0.00611 0.02942 0.00000 0.02944 1.95308 - A16 1.97588 -0.00027 -0.00402 0.00000 -0.00402 1.97186 - A17 2.23757 -0.00173 -0.00259 0.00000 -0.00259 2.23498 - A18 1.96532 0.00200 0.00744 0.00000 0.00745 1.97277 - A19 1.89910 -0.00087 0.00004 0.00000 0.00005 1.89915 - A20 1.88905 0.00100 0.00214 0.00000 0.00214 1.89119 - A21 1.91438 0.00008 -0.00166 0.00000 -0.00167 1.91271 - A22 1.93800 -0.00040 -0.00441 0.00000 -0.00440 1.93359 - A23 1.91175 0.00110 0.00373 0.00000 0.00372 1.91547 - A24 1.91134 -0.00091 0.00012 0.00000 0.00012 1.91146 - A25 1.88431 -0.00131 -0.00552 0.00000 -0.00552 1.87879 - A26 1.91596 0.00068 -0.00038 0.00000 -0.00038 1.91559 - A27 1.90404 0.00067 0.00322 0.00000 0.00322 1.90726 - A28 1.91194 -0.00025 -0.00057 0.00000 -0.00056 1.91138 - A29 1.94775 0.00067 0.00406 0.00000 0.00405 1.95180 - A30 1.89973 -0.00044 -0.00085 0.00000 -0.00085 1.89888 - A31 1.87521 0.00822 0.01251 0.00000 0.01252 1.88772 - A32 1.89556 -0.00287 -0.00581 0.00000 -0.00581 1.88975 - A33 1.91213 -0.00002 0.00112 0.00000 0.00114 1.91327 - A34 1.94984 -0.00353 -0.01183 0.00000 -0.01184 1.93800 - A35 1.90559 -0.00110 0.00447 0.00000 0.00450 1.91009 - A36 1.92463 -0.00045 -0.00018 0.00000 -0.00018 1.92445 - A37 1.87005 0.00118 -0.00038 0.00000 -0.00038 1.86967 - A38 1.91033 -0.00005 0.00047 0.00000 0.00047 1.91080 - A39 1.92692 -0.00065 0.00047 0.00000 0.00047 1.92739 - A40 1.92092 -0.00035 -0.00024 0.00000 -0.00024 1.92067 - A41 1.91852 -0.00014 -0.00025 0.00000 -0.00025 1.91827 - A42 1.91664 0.00003 -0.00007 0.00000 -0.00007 1.91657 - A43 1.98746 0.00021 0.00095 0.00000 0.00095 1.98841 - A44 2.23727 -0.00101 -0.00196 0.00000 -0.00196 2.23531 - A45 1.96401 0.00076 0.00079 0.00000 0.00079 1.96480 - A46 1.97540 -0.00035 0.00009 0.00000 0.00009 1.97549 - A47 2.22004 0.00131 0.00023 0.00000 0.00023 2.22027 - A48 1.97735 -0.00090 -0.00007 0.00000 -0.00007 1.97729 - A49 1.88097 0.00027 -0.00028 0.00000 -0.00027 1.88070 - A50 1.90233 -0.00018 0.00006 0.00000 0.00006 1.90238 - A51 1.91791 -0.00009 -0.00008 0.00000 -0.00008 1.91784 - A52 1.94310 -0.00013 0.00003 0.00000 0.00003 1.94313 - A53 1.91597 0.00016 0.00040 0.00000 0.00040 1.91637 - A54 1.90342 -0.00003 -0.00014 0.00000 -0.00014 1.90328 - A55 1.87800 -0.00009 -0.00096 0.00000 -0.00096 1.87704 - A56 1.91690 0.00020 0.00023 0.00000 0.00023 1.91713 - A57 1.90390 0.00009 0.00063 0.00000 0.00063 1.90453 - A58 1.91457 -0.00003 -0.00062 0.00000 -0.00062 1.91395 - A59 1.94770 -0.00005 0.00075 0.00000 0.00075 1.94845 - A60 1.90260 -0.00011 -0.00003 0.00000 -0.00003 1.90257 - A61 1.91153 0.00035 0.00071 0.00000 0.00071 1.91224 - A62 1.92025 0.00041 -0.00032 0.00000 -0.00032 1.91994 - A63 1.87607 0.00015 -0.00000 0.00000 -0.00000 1.87607 - A64 1.91382 -0.00028 -0.00011 0.00000 -0.00011 1.91370 - A65 1.92014 -0.00030 0.00000 0.00000 0.00000 1.92014 - A66 1.92172 -0.00032 -0.00027 0.00000 -0.00027 1.92145 - A67 1.92436 -0.00005 -0.00045 0.00000 -0.00045 1.92391 - A68 1.87523 0.00028 0.00028 0.00000 0.00028 1.87551 - A69 1.91142 -0.00031 -0.00007 0.00000 -0.00007 1.91135 - A70 1.91668 0.00008 0.00009 0.00000 0.00009 1.91677 - A71 1.91520 -0.00007 0.00002 0.00000 0.00002 1.91522 - A72 1.92061 0.00008 0.00013 0.00000 0.00013 1.92074 - A73 1.96353 0.00377 -0.00011 0.00000 -0.00013 1.96340 - A74 2.22493 -0.00107 -0.00002 0.00000 -0.00001 2.22492 - A75 1.97665 -0.00269 0.00208 0.00000 0.00209 1.97874 - A76 2.03178 -0.00781 -0.01834 0.00000 -0.01837 2.01341 - A77 2.21397 -0.00143 -0.00708 0.00000 -0.00709 2.20688 - A78 1.93335 0.00907 0.02437 0.00000 0.02440 1.95775 - A79 1.90372 -0.00428 -0.01068 0.00000 -0.01066 1.89306 - A80 1.88408 0.00255 0.00905 0.00000 0.00904 1.89312 - A81 1.92162 -0.00024 -0.00263 0.00000 -0.00262 1.91900 - A82 1.94991 -0.00053 0.00194 0.00000 0.00193 1.95184 - A83 1.90409 0.00312 0.00366 0.00000 0.00367 1.90776 - A84 1.90041 -0.00064 -0.00141 0.00000 -0.00141 1.89900 - A85 1.85198 0.00781 0.01658 0.00000 0.01657 1.86856 - A86 1.93885 -0.00317 -0.00603 0.00000 -0.00603 1.93282 - A87 1.89156 -0.00079 -0.00492 0.00000 -0.00496 1.88661 - A88 1.92763 -0.00262 -0.00420 0.00000 -0.00421 1.92342 - A89 1.98084 -0.00452 -0.01328 0.00000 -0.01328 1.96756 - A90 1.87364 0.00311 0.01138 0.00000 0.01140 1.88504 - A91 1.90993 0.00053 -0.00025 0.00000 -0.00025 1.90969 - A92 1.92478 -0.00002 0.00039 0.00000 0.00039 1.92517 - A93 1.87257 -0.00019 -0.00017 0.00000 -0.00017 1.87241 - A94 1.91752 -0.00025 0.00007 0.00000 0.00007 1.91758 - A95 1.92174 -0.00015 -0.00014 0.00000 -0.00014 1.92161 - A96 1.91685 0.00008 0.00009 0.00000 0.00009 1.91693 - A97 1.92056 -0.00066 -0.00478 0.00000 -0.00476 1.91580 - A98 1.84620 0.01545 0.03398 0.00000 0.03400 1.88020 - A99 1.88300 0.00069 -0.00641 0.00000 -0.00640 1.87660 - A100 1.93919 -0.00619 -0.00863 0.00000 -0.00860 1.93059 - A101 1.92053 -0.00167 -0.00100 0.00000 -0.00098 1.91955 - A102 1.95214 -0.00678 -0.01230 0.00000 -0.01230 1.93984 - A103 2.98549 0.00037 0.01016 0.00000 0.01017 2.99567 - A104 3.02206 -0.00060 -0.00972 0.00000 -0.00973 3.01233 - A105 3.31618 -0.00052 -0.00933 0.00000 -0.00934 3.30684 - A106 2.94318 0.00162 0.01275 0.00000 0.01273 2.95592 - A107 2.95910 0.00088 0.00152 0.00000 0.00147 2.96056 - A108 3.27924 0.00034 -0.00399 0.00000 -0.00397 3.27527 - D1 0.19193 0.00006 -0.00200 0.00000 -0.00198 0.18995 - D2 2.74988 0.00154 0.00295 0.00000 0.00293 2.75280 - D3 1.87083 -0.00022 -0.00118 0.00000 -0.00119 1.86965 - D4 -1.85441 0.00126 0.00378 0.00000 0.00372 -1.85069 - D5 -2.76717 -0.00082 -0.00352 0.00000 -0.00345 -2.77061 - D6 -0.20922 0.00066 0.00144 0.00000 0.00146 -0.20776 - D7 -1.40841 -0.00056 0.00281 0.00000 0.00278 -1.40563 - D8 1.14953 0.00092 0.00777 0.00000 0.00769 1.15723 - D9 0.28885 0.00068 0.00533 0.00000 0.00531 0.29416 - D10 2.91419 0.00131 0.00932 0.00000 0.00931 2.92350 - D11 -2.65433 -0.00094 -0.00742 0.00000 -0.00742 -2.66176 - D12 -0.02899 -0.00032 -0.00343 0.00000 -0.00343 -0.03242 - D13 -1.29909 -0.00087 -0.00742 0.00000 -0.00743 -1.30652 - D14 1.32625 -0.00024 -0.00343 0.00000 -0.00343 1.32282 - D15 1.98511 -0.00130 -0.01478 0.00000 -0.01479 1.97033 - D16 -1.67273 -0.00067 -0.01079 0.00000 -0.01079 -1.68352 - D17 1.87489 -0.00011 0.00198 0.00000 0.00199 1.87688 - D18 -1.75915 0.00007 0.00179 0.00000 0.00180 -1.75735 - D19 0.19891 -0.00021 -0.00022 0.00000 -0.00022 0.19869 - D20 2.84806 -0.00003 -0.00040 0.00000 -0.00041 2.84765 - D21 -1.42246 0.00061 0.00306 0.00000 0.00307 -1.41939 - D22 1.22669 0.00078 0.00288 0.00000 0.00288 1.22957 - D23 -2.77717 -0.00001 -0.00688 0.00000 -0.00689 -2.78405 - D24 -0.12802 0.00017 -0.00707 0.00000 -0.00707 -0.13509 - D25 -2.66689 -0.00051 -0.01004 0.00000 -0.01003 -2.67692 - D26 -0.05073 -0.00070 -0.00950 0.00000 -0.00950 -0.06023 - D27 -1.30172 0.00043 -0.00290 0.00000 -0.00290 -1.30462 - D28 1.31443 0.00024 -0.00236 0.00000 -0.00236 1.31207 - 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D47 0.16832 -0.00170 -0.00124 0.00000 -0.00121 0.16712 - D48 2.78854 0.00026 0.00287 0.00000 0.00287 2.79141 - D49 -0.60732 -0.00074 -0.00113 0.00000 -0.00114 -0.60846 - D50 1.50044 -0.00113 -0.00516 0.00000 -0.00516 1.49527 - D51 -2.69831 -0.00159 -0.00470 0.00000 -0.00471 -2.70302 - D52 3.00427 0.00236 0.01425 0.00000 0.01424 3.01851 - D53 -1.17116 0.00196 0.01022 0.00000 0.01022 -1.16094 - D54 0.91328 0.00151 0.01067 0.00000 0.01067 0.92395 - D55 -1.53042 0.00140 0.01672 0.00000 0.01666 -1.51376 - D56 0.58142 0.00032 0.00643 0.00000 0.00639 0.58781 - D57 2.68461 -0.00199 0.00335 0.00000 0.00331 2.68792 - D58 1.03943 0.00162 0.01409 0.00000 0.01412 1.05355 - D59 -3.13191 0.00054 0.00379 0.00000 0.00385 -3.12806 - D60 -1.02872 -0.00178 0.00071 0.00000 0.00077 -1.02795 - D61 -0.68825 -0.00085 -0.00414 0.00000 -0.00414 -0.69239 - D62 -2.77151 -0.00016 0.00001 0.00000 0.00002 -2.77149 - D63 1.43139 -0.00044 -0.00068 0.00000 -0.00067 1.43072 - D64 2.88698 -0.00035 -0.00502 0.00000 -0.00502 2.88196 - 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D83 1.48778 0.00003 -0.00048 0.00000 -0.00048 1.48730 - D84 -2.71049 -0.00018 -0.00066 0.00000 -0.00066 -2.71115 - D85 2.93240 0.00047 0.00058 0.00000 0.00058 2.93299 - D86 -1.23977 0.00037 0.00049 0.00000 0.00049 -1.23928 - D87 0.84515 0.00017 0.00031 0.00000 0.00031 0.84546 - D88 2.51195 -0.00011 0.00023 0.00000 0.00023 2.51218 - D89 -1.66641 0.00002 0.00034 0.00000 0.00034 -1.66607 - D90 0.42620 -0.00003 -0.00017 0.00000 -0.00017 0.42603 - D91 -1.11673 -0.00006 0.00010 0.00000 0.00009 -1.11664 - D92 0.98810 0.00008 0.00021 0.00000 0.00021 0.98830 - D93 3.08071 0.00002 -0.00031 0.00000 -0.00031 3.08040 - D94 -0.70861 0.00020 -0.00101 0.00000 -0.00101 -0.70961 - D95 -2.79182 0.00019 0.00017 0.00000 0.00017 -2.79165 - D96 1.40710 0.00014 -0.00031 0.00000 -0.00031 1.40680 - D97 2.88302 -0.00030 -0.00155 0.00000 -0.00155 2.88147 - D98 0.79981 -0.00032 -0.00037 0.00000 -0.00037 0.79943 - D99 -1.28446 -0.00036 -0.00085 0.00000 -0.00085 -1.28531 - D100 -1.55703 -0.00020 -0.00047 0.00000 -0.00047 -1.55750 - D101 0.53132 0.00004 -0.00044 0.00000 -0.00044 0.53088 - D102 2.61709 0.00012 -0.00016 0.00000 -0.00016 2.61693 - D103 1.05864 -0.00025 0.00011 0.00000 0.00011 1.05875 - D104 -3.13619 -0.00002 0.00014 0.00000 0.00014 -3.13606 - D105 -1.05043 0.00007 0.00042 0.00000 0.00042 -1.05001 - D106 0.85170 -0.00017 0.00050 0.00000 0.00049 0.85219 - D107 2.93640 -0.00000 -0.00014 0.00000 -0.00014 2.93626 - D108 -1.23637 -0.00020 -0.00011 0.00000 -0.00011 -1.23648 - D109 -1.23361 -0.00004 0.00058 0.00000 0.00058 -1.23303 - D110 0.85109 0.00013 -0.00006 0.00000 -0.00006 0.85104 - D111 2.96151 -0.00007 -0.00003 0.00000 -0.00003 2.96149 - D112 2.94019 -0.00002 0.00047 0.00000 0.00047 2.94066 - D113 -1.25830 0.00014 -0.00017 0.00000 -0.00017 -1.25847 - D114 0.85212 -0.00005 -0.00014 0.00000 -0.00014 0.85198 - D115 -0.70873 0.00069 0.00143 0.00000 0.00141 -0.70732 - D116 1.41320 -0.00095 0.00284 0.00000 0.00285 1.41604 - D117 -2.79755 -0.00034 0.00502 0.00000 0.00503 -2.79253 - D118 2.89555 0.00099 -0.00208 0.00000 -0.00210 2.89346 - D119 -1.26570 -0.00065 -0.00066 0.00000 -0.00066 -1.26637 - D120 0.80673 -0.00004 0.00152 0.00000 0.00152 0.80825 - D121 2.57963 -0.00055 -0.00244 0.00000 -0.00244 2.57719 - D122 -1.59231 -0.00053 -0.00227 0.00000 -0.00226 -1.59458 - D123 0.49489 -0.00056 -0.00204 0.00000 -0.00204 0.49285 - D124 -1.10840 0.00053 0.00181 0.00000 0.00181 -1.10659 - D125 1.00285 0.00054 0.00199 0.00000 0.00198 1.00483 - D126 3.09005 0.00052 0.00221 0.00000 0.00221 3.09226 - D127 -0.57029 -0.00021 -0.00436 0.00000 -0.00435 -0.57464 - D128 -2.66592 -0.00007 -0.00604 0.00000 -0.00603 -2.67195 - D129 1.56290 -0.00154 -0.01342 0.00000 -0.01341 1.54949 - D130 3.01167 0.00031 -0.00066 0.00000 -0.00069 3.01098 - D131 0.91604 0.00045 -0.00234 0.00000 -0.00236 0.91367 - D132 -1.13833 -0.00102 -0.00972 0.00000 -0.00974 -1.14807 - D133 2.55768 -0.00007 0.00017 0.00000 0.00017 2.55784 - D134 -1.62948 0.00124 0.00742 0.00000 0.00741 -1.62207 - D135 0.46214 0.00192 0.00793 0.00000 0.00794 0.47008 - D136 -1.08126 -0.00220 -0.00607 0.00000 -0.00606 -1.08732 - D137 1.01477 -0.00089 0.00119 0.00000 0.00118 1.01594 - D138 3.10639 -0.00020 0.00170 0.00000 0.00171 3.10810 - D139 0.80931 0.00088 0.00741 0.00000 0.00741 0.81672 - D140 2.91223 0.00032 0.00780 0.00000 0.00780 2.92003 - D141 -1.26602 -0.00069 0.01036 0.00000 0.01034 -1.25568 - D142 -1.27217 0.00083 0.00193 0.00000 0.00194 -1.27023 - D143 0.83075 0.00027 0.00233 0.00000 0.00233 0.83308 - D144 2.93569 -0.00075 0.00489 0.00000 0.00487 2.94056 - D145 2.90895 -0.00011 0.00000 0.00000 0.00001 2.90896 - D146 -1.27132 -0.00067 0.00040 0.00000 0.00040 -1.27091 - D147 0.83362 -0.00168 0.00296 0.00000 0.00295 0.83657 - Item Value Threshold Converged? - Maximum Force 0.026827 0.000015 NO - RMS Force 0.002873 0.000010 NO - Maximum Displacement 0.189175 0.000060 NO - RMS Displacement 0.030702 0.000040 NO - Predicted change in Energy=-1.872225D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 02:15:49 2022, MaxMem= 6039797760 cpu: 4.4 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.363028 42.095806 23.443521 - 2 8 0 37.080216 43.732912 23.185943 - 3 8 0 39.549056 43.669321 24.118893 - 4 6 0 37.743271 44.988793 23.348291 - 5 6 0 38.799166 44.846211 24.410300 - 6 6 0 35.956875 43.832757 22.308734 - 7 6 0 40.780474 43.597519 24.841517 - 8 1 0 38.200484 45.273781 22.370951 - 9 1 0 37.018859 45.749339 23.647869 - 10 1 0 39.457066 45.717570 24.389889 - 11 1 0 38.361796 44.757803 25.409876 - 12 1 0 36.310337 44.161809 21.347518 - 13 1 0 35.490879 42.853126 22.238771 - 14 1 0 35.247662 44.561007 22.703395 - 15 1 0 41.256011 42.658539 24.570908 - 16 1 0 41.418526 44.435378 24.557173 - 17 1 0 40.593275 43.623173 25.917537 - 18 8 0 39.689506 40.629083 24.160470 - 19 8 0 37.533484 41.597287 25.305152 - 20 6 0 39.212362 39.928863 25.313769 - 21 6 0 38.446249 40.908802 26.161393 - 22 6 0 40.654313 39.876416 23.421774 - 23 6 0 36.515660 42.308123 26.017609 - 24 1 0 38.575732 39.100455 24.989349 - 25 1 0 40.055839 39.529270 25.881093 - 26 1 0 37.894670 40.371891 26.936089 - 27 1 0 39.110327 41.636612 26.636402 - 28 1 0 41.542538 39.718101 24.036013 - 29 1 0 40.232237 38.911330 23.130421 - 30 1 0 40.911448 40.453416 22.537890 - 31 1 0 36.965861 43.063932 26.665979 - 32 1 0 35.876808 42.787596 25.281351 - 33 1 0 35.934165 41.607561 26.617493 - 34 8 0 37.143818 40.777605 22.387876 - 35 8 0 39.205173 42.153420 21.528458 - 36 6 0 37.750765 40.327149 21.162558 - 37 6 0 38.452481 41.504544 20.512857 - 38 6 0 36.192667 39.852919 22.923519 - 39 6 0 40.038514 43.169355 21.007958 - 40 1 0 38.448067 39.517385 21.398348 - 41 1 0 36.984338 39.945516 20.485646 - 42 1 0 39.105473 41.157808 19.709394 - 43 1 0 37.749174 42.237173 20.087578 - 44 1 0 35.362655 39.741832 22.225716 - 45 1 0 36.663367 38.883504 23.097526 - 46 1 0 35.837221 40.264099 23.863956 - 47 1 0 40.767008 42.733942 20.322757 - 48 1 0 39.405796 43.882672 20.490128 - 49 1 0 40.549901 43.635392 21.847196 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.095727 0.000000 - 3 O 2.082965 2.640002 0.000000 - 4 C 2.960159 1.429418 2.365522 0.000000 - 5 C 2.947814 2.386058 1.425596 1.504363 0.000000 - 6 C 3.177154 1.428762 4.025811 2.368188 3.677267 - 7 C 3.170739 4.056004 1.429591 3.659230 2.381336 - 8 H 3.358028 2.072074 2.729147 1.116000 2.167991 - 9 H 3.898314 2.069569 3.309114 1.092223 2.136922 - 10 H 3.899963 3.322314 2.068145 2.133807 1.092024 - 11 H 3.309499 2.763825 2.064223 2.164731 1.094651 - 12 H 3.588194 2.038743 4.290963 2.596208 4.005410 - 13 H 3.205338 2.048695 4.546409 3.296268 4.430879 - 14 H 4.041102 2.068054 4.615272 2.612845 3.950703 - 15 H 3.155476 4.528761 2.034624 4.389103 3.293599 - 16 H 4.006231 4.603766 2.067329 3.908345 2.655447 - 17 H 3.664370 4.451430 2.080299 4.072894 2.643182 - 18 O 2.103529 4.170354 3.043764 4.842988 4.317324 - 19 O 2.098175 3.042597 3.124591 3.921177 3.599752 - 20 C 2.985772 4.852265 3.941081 5.623542 5.016702 - 21 C 2.966940 4.323765 3.606724 5.005402 4.323664 - 22 C 3.190008 5.263302 4.011695 5.883534 5.396074 - 23 C 3.175496 3.219795 3.828769 3.977220 3.773557 - 24 H 3.377418 5.191194 4.751798 6.169164 5.779181 - 25 H 3.923579 5.812811 4.527935 6.447437 5.657943 - 26 H 3.922916 5.101313 4.641835 5.849017 5.217016 - 27 H 3.311164 4.519015 3.265309 4.890566 3.918402 - 28 H 4.014202 6.062479 4.426396 6.533574 5.827838 - 29 H 3.705787 5.760727 4.907371 6.570995 6.238156 - 30 H 3.164184 5.084625 3.833761 5.591399 5.221523 - 31 H 3.643293 3.545597 3.677913 3.913631 3.409635 - 32 H 3.168198 2.594715 3.951475 3.473568 3.679239 - 33 H 4.026395 4.195961 4.853998 5.039174 4.854769 - 34 O 2.082909 3.061829 4.140485 4.360717 4.835694 - 35 O 2.092843 3.123699 3.021020 3.672641 3.964969 - 36 C 2.950560 4.017829 4.810809 5.148632 5.662941 - 37 C 2.991050 3.740872 4.346519 4.547819 5.145580 - 38 C 3.164081 3.988854 5.221034 5.381636 5.825575 - 39 C 3.145112 3.716550 3.188644 3.749087 3.990459 - 40 H 3.292144 4.778826 5.084497 5.851096 6.131192 - 41 H 3.908139 4.652437 5.800430 5.848535 6.535543 - 42 H 3.921067 4.776947 5.093932 5.456520 5.983031 - 43 H 3.414550 3.504940 4.641349 4.266579 5.157081 - 44 H 4.003308 4.449806 6.044439 5.870104 6.529679 - 45 H 3.650677 4.868094 5.681060 6.205130 6.468299 - 46 H 3.148272 3.746653 5.043635 5.120711 5.483372 - 47 H 3.990677 4.773700 4.094995 4.835410 5.004207 - 48 H 3.605937 3.563449 3.637853 3.486630 4.082176 - 49 H 3.114642 3.720278 2.482629 3.458634 3.331765 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.453204 0.000000 - 8 H 2.667247 3.945871 0.000000 - 9 H 2.567953 4.494983 1.803584 0.000000 - 10 H 4.487212 2.539683 2.419103 2.548815 0.000000 - 11 H 4.031928 2.742132 3.086636 2.427199 1.777960 - 12 H 1.075708 5.701629 2.420031 2.883378 4.645247 - 13 H 1.087071 5.942072 3.635795 3.564875 5.344435 - 14 H 1.090454 6.009317 3.055769 2.332661 4.679849 - 15 H 5.880227 1.086761 4.584273 5.325271 3.553399 - 16 H 5.937025 1.090857 3.979734 4.680854 2.349324 - 17 H 5.879081 1.092484 4.585655 4.737977 2.830403 - 18 O 5.255947 3.235065 5.195458 5.797597 5.098956 - 19 O 4.057283 3.841723 4.750898 4.500107 4.638384 - 20 C 5.904982 4.017591 6.184838 6.439303 5.867074 - 21 C 5.439621 3.797352 5.786268 5.637912 5.223431 - 22 C 6.241588 3.984746 6.021383 6.910780 6.040673 - 23 C 4.048765 4.608077 4.993183 4.208426 4.788076 - 24 H 6.036454 5.010621 6.716157 6.959244 6.702410 - 25 H 6.934209 4.261040 6.983040 7.273224 6.393533 - 26 H 6.094674 4.808303 6.705411 6.363677 6.123765 - 27 H 5.787575 3.139452 5.678987 5.497281 4.671324 - 28 H 7.149372 4.034782 6.693829 7.549183 6.361450 - 29 H 6.570718 5.018843 6.722023 7.573105 6.965059 - 30 H 6.001687 3.899902 5.532912 6.665666 5.766840 - 31 H 4.538142 4.262000 4.985478 4.040199 4.292841 - 32 H 3.152019 4.989526 4.477836 3.569940 4.711444 - 33 H 4.849476 5.531793 6.050660 5.210523 5.853650 - 34 O 3.278574 5.215126 4.618705 5.130433 5.810545 - 35 O 3.739043 3.942506 3.384649 4.711954 4.577597 - 36 C 4.101347 5.780069 5.111910 6.009376 6.510281 - 37 C 3.856656 5.342040 4.209888 5.468259 5.812930 - 38 C 4.033939 6.224847 5.807100 5.997920 6.870274 - 39 C 4.334963 3.928104 3.108812 4.769043 4.274218 - 40 H 5.065301 5.826065 5.843231 6.777922 6.957707 - 41 H 4.414744 6.835305 5.781331 6.609479 7.394194 - 42 H 4.881146 5.924230 4.984388 6.399039 6.543858 - 43 H 3.269825 5.799936 3.826024 5.054141 5.791367 - 44 H 4.134689 7.145733 6.219070 6.391845 7.560244 - 45 H 5.061267 6.497231 6.612585 6.897025 7.495293 - 46 H 3.894657 6.041777 5.736811 5.615232 6.566600 - 47 H 5.318729 4.600558 4.151256 5.847872 5.211482 - 48 H 3.899343 4.572269 2.631626 4.376442 4.310176 - 49 H 4.620374 3.003424 2.911769 4.492155 3.463386 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.589820 0.000000 - 13 H 4.682507 1.782833 0.000000 - 14 H 4.130569 1.768344 1.786586 0.000000 - 15 H 3.672500 6.091778 6.222016 6.573223 0.000000 - 16 H 3.189773 6.039066 6.558621 6.444520 1.784309 - 17 H 2.554330 6.286395 6.337250 6.307601 1.784137 - 18 O 4.513330 5.640180 5.125208 6.108442 2.596361 - 19 O 3.268934 4.871933 3.892565 4.558263 3.939871 - 20 C 4.904218 6.486195 5.644144 6.632470 3.489910 - 21 C 3.922591 6.190118 5.282194 5.960479 3.672327 - 22 C 5.747706 6.444940 6.076294 7.189808 3.069651 - 23 C 3.127058 5.028723 3.953077 4.203251 4.968568 - 24 H 5.676988 6.634172 5.582520 6.791116 4.474254 - 25 H 5.516283 7.486154 6.719627 7.650798 3.598516 - 26 H 4.667307 6.935828 5.830912 6.516981 4.703345 - 27 H 3.436058 6.495295 5.824043 6.240258 3.148739 - 28 H 6.115817 7.372277 7.048478 8.053265 3.002397 - 29 H 6.547954 6.791728 6.230030 7.546336 4.143029 - 30 H 5.768602 6.028215 5.935541 6.998441 3.019015 - 31 H 2.528958 5.470016 4.671208 4.571161 4.791561 - 32 H 3.173862 4.189445 3.067659 3.191656 5.427450 - 33 H 4.156411 5.868417 4.573964 4.951191 5.797854 - 34 O 5.143727 3.637289 2.657485 4.243712 5.021322 - 35 O 4.749684 3.527952 3.845792 4.779001 3.703725 - 36 C 6.167963 4.100446 3.556104 5.154149 5.416547 - 37 C 5.879856 3.513758 3.683550 4.940778 5.065498 - 38 C 5.911428 4.589570 3.156363 4.807035 6.018542 - 39 C 4.971059 3.872928 4.721852 5.269105 3.799717 - 40 H 6.600134 5.113037 4.536346 6.114234 5.274138 - 41 H 7.021648 4.355941 3.709186 5.407144 6.503619 - 42 H 6.782957 4.418173 4.726218 5.952185 5.523706 - 43 H 5.920788 2.713287 3.179139 4.301194 5.707513 - 44 H 6.655350 4.604946 3.113963 4.844156 6.981315 - 45 H 6.537508 5.572043 4.227303 5.864606 6.124878 - 46 H 5.381145 4.663523 3.076401 4.489756 5.966273 - 47 H 5.979953 4.790705 5.614522 6.282419 4.276868 - 48 H 5.104871 3.224112 4.409568 4.759072 4.644844 - 49 H 4.329006 4.301243 5.134099 5.450099 2.978497 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786423 0.000000 - 18 O 4.199377 3.587291 0.000000 - 19 O 4.869064 3.720423 2.626052 0.000000 - 20 C 5.074276 3.989910 1.431109 2.366927 0.000000 - 21 C 4.883103 3.469438 2.372261 1.428391 1.505216 - 22 C 4.759968 4.502304 1.429347 4.030892 2.379416 - 23 C 5.540413 4.285594 4.042454 1.431379 3.664488 - 24 H 6.060500 5.038550 2.065003 2.724001 1.093986 - 25 H 5.261138 4.129189 2.074689 3.312201 1.092238 - 26 H 5.881218 4.346349 3.315365 2.071715 2.136471 - 27 H 4.181395 2.581148 2.735106 2.064027 2.162447 - 28 H 4.747599 4.437434 2.068600 4.605928 2.665859 - 29 H 5.827350 5.486330 2.075147 4.384871 2.615822 - 30 H 4.493401 4.644416 2.038815 4.514070 3.296598 - 31 H 5.114113 3.745804 4.429933 2.079685 4.087040 - 32 H 5.826685 4.831975 4.522412 2.040092 4.393099 - 33 H 6.505358 5.124445 4.593143 2.068856 3.906955 - 34 O 6.029783 5.696887 3.105587 3.055195 3.682402 - 35 O 4.390828 4.832288 3.079880 4.167403 4.390590 - 36 C 6.469423 6.446197 3.582926 4.338381 4.418988 - 37 C 5.808933 6.187257 3.949904 4.880497 5.109691 - 38 C 7.139843 6.522600 3.789507 3.242343 3.851963 - 39 C 4.013000 4.961620 4.063633 5.216556 5.451910 - 40 H 6.556558 6.471667 3.225889 4.519466 4.010484 - 41 H 7.509875 7.486990 4.614058 5.124212 5.317437 - 42 H 6.292348 6.843436 4.520256 5.828962 5.738532 - 43 H 6.186560 6.633123 4.789497 5.261089 5.897650 - 44 H 8.008660 7.486904 4.822046 4.199778 4.938754 - 45 H 7.454221 6.772082 3.651632 3.604904 3.535800 - 46 H 7.002220 6.174190 3.880881 2.594561 3.688620 - 47 H 4.609733 5.667669 4.507713 6.047473 5.932587 - 48 H 4.571370 5.561854 4.913017 5.649159 6.239995 - 49 H 2.956089 4.070591 3.889654 5.020967 5.248285 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.666999 0.000000 - 23 C 2.388713 5.457106 0.000000 - 24 H 2.158835 2.716598 3.948462 0.000000 - 25 H 2.138330 2.554786 4.502613 1.780395 0.000000 - 26 H 1.092093 4.495724 2.548385 2.422848 2.548269 - 27 H 1.093775 3.976936 2.750660 3.070940 2.430098 - 28 H 3.939799 1.091465 5.992032 3.176834 2.377026 - 29 H 4.045545 1.092897 5.804050 2.497076 2.824741 - 30 H 4.406173 1.086416 5.905196 3.646330 3.572552 - 31 H 2.662845 5.855750 1.092846 4.594771 4.760025 - 32 H 3.302479 5.895553 1.086324 4.578696 5.332979 - 33 H 2.647047 5.957288 1.090314 3.989275 4.674374 - 34 O 3.994116 3.768907 3.988988 3.410406 4.716012 - 35 O 4.856863 3.296877 5.235445 4.657741 5.153176 - 36 C 5.080391 3.706455 5.387139 4.102399 5.311737 - 37 C 5.679868 3.995080 5.890612 5.082697 5.940574 - 38 C 4.083790 4.489443 3.963047 3.242353 4.876073 - 39 C 5.848358 4.129063 6.184563 5.877682 6.082595 - 40 H 4.962120 3.015075 5.732363 3.617376 4.762360 - 41 H 5.939630 4.700462 6.033588 4.850773 6.222398 - 42 H 6.490367 4.221686 6.915485 5.691331 6.453309 - 43 H 6.256333 5.012970 6.057380 5.877886 6.798401 - 44 H 5.134191 5.426814 4.721622 4.286361 5.952557 - 45 H 4.082619 4.125368 4.502967 2.698740 4.435552 - 46 H 3.535659 4.852855 3.045740 3.181197 4.733450 - 47 H 6.542685 4.216878 7.119454 6.307218 6.455291 - 48 H 6.475174 5.118929 6.433128 6.618277 6.959682 - 49 H 5.520140 4.076776 5.952234 5.859703 5.777254 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779650 0.000000 - 28 H 4.705829 4.044547 0.000000 - 29 H 4.698996 4.580147 1.785459 0.000000 - 30 H 5.334019 4.630529 1.784191 1.786184 0.000000 - 31 H 2.860547 2.576208 6.249582 6.357160 6.278819 - 32 H 3.556058 3.690064 6.563015 6.214636 6.190523 - 33 H 2.339223 3.176351 6.456621 6.156521 6.538238 - 34 O 4.627593 4.759730 4.815355 3.684113 3.784526 - 35 O 5.842408 5.134898 4.204983 3.759294 2.611577 - 36 C 5.775498 5.790171 4.796377 3.469112 3.449261 - 37 C 6.546141 6.160196 5.015223 4.091935 3.354422 - 38 C 4.389403 5.047752 5.465980 4.153014 4.772442 - 39 C 6.896710 5.906794 4.831393 4.761634 3.237132 - 40 H 5.630542 5.689194 4.071033 2.559422 2.871055 - 41 H 6.528301 6.723946 5.782215 4.314305 4.460029 - 42 H 7.369452 6.943538 5.170268 4.244960 3.429009 - 43 H 7.099475 6.715691 6.027061 5.146428 4.380158 - 44 H 5.384764 6.090106 6.439619 5.022057 5.602938 - 45 H 4.297204 5.107922 5.038216 3.569131 4.563334 - 46 H 3.699015 4.503718 5.733966 4.656632 5.248055 - 47 H 7.587211 6.618976 4.846134 4.772978 3.182526 - 48 H 7.493964 6.550479 5.872191 5.689323 4.268502 - 49 H 6.602842 5.385536 4.595805 4.905542 3.276087 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783141 0.000000 - 33 H 1.785431 1.783549 0.000000 - 34 O 4.853980 3.744005 4.476801 0.000000 - 35 O 5.677822 5.056125 6.074186 2.623100 0.000000 - 36 C 6.196265 5.150725 5.890315 1.439687 2.363145 - 37 C 6.519405 5.569456 6.604476 2.399320 1.420926 - 38 C 4.991436 3.777759 4.097686 1.430610 4.039022 - 39 C 6.439372 5.977242 7.124027 4.000489 1.413330 - 40 H 6.520956 5.690638 6.158572 2.066007 2.745691 - 41 H 6.922527 5.683558 6.439318 2.082375 3.300668 - 42 H 7.523651 6.642830 7.614546 3.341693 2.076097 - 43 H 6.676261 5.548333 6.806648 2.790728 2.050142 - 44 H 5.772569 4.344874 4.805754 2.066800 4.589867 - 45 H 5.504665 4.541993 4.510254 2.078955 4.428895 - 46 H 4.118765 2.894583 3.065331 2.037081 4.513002 - 47 H 7.402302 6.964524 8.015536 4.606461 2.056709 - 48 H 6.690647 6.050518 7.400875 4.284791 2.026991 - 49 H 6.032626 5.860885 6.940666 4.478915 2.026358 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516831 0.000000 - 38 C 2.398656 3.694038 0.000000 - 39 C 3.651826 2.352067 5.427584 0.000000 - 40 H 1.094324 2.175527 2.743275 4.002351 0.000000 - 41 H 1.091450 2.141670 2.564868 4.471458 1.777308 - 42 H 2.153349 1.091869 4.529655 2.569661 2.444532 - 43 H 2.191751 1.101021 4.018699 2.637639 3.099002 - 44 H 2.678801 3.948173 1.090041 5.924062 3.202293 - 45 H 2.647764 4.092835 1.091606 5.841784 2.544438 - 46 H 3.311070 4.428110 1.086201 5.852188 3.667877 - 47 H 3.949132 2.627659 5.999072 1.090774 4.108604 - 48 H 3.979074 2.562190 5.699517 1.085036 4.560465 - 49 H 4.387295 3.274163 5.869503 1.087670 4.645121 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563480 0.000000 - 43 H 2.448494 1.774147 0.000000 - 44 H 2.387298 4.727108 4.061261 0.000000 - 45 H 2.837748 4.755605 4.635284 1.785674 0.000000 - 46 H 3.581949 5.361024 4.670077 1.783762 1.782126 - 47 H 4.702175 2.370889 3.067476 6.463824 6.274161 - 48 H 4.622193 2.850372 2.369411 6.042004 6.269858 - 49 H 5.308695 3.577009 3.591008 6.496969 6.264896 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.553093 0.000000 - 48 H 6.100124 1.788992 0.000000 - 49 H 6.135332 1.784282 1.792138 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3656360 0.3647783 0.3189542 - Leave Link 202 at Thu May 19 02:15:49 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2042.4317685367 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2894 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.12D-10 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 213 - GePol: Fraction of low-weight points (<1% of avg) = 7.36% - GePol: Cavity surface area = 367.971 Ang**2 - GePol: Cavity volume = 453.379 Ang**3 - Leave Link 301 at Thu May 19 02:15:49 2022, MaxMem= 6039797760 cpu: 2.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51018 LenP2D= 108361. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.19D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 02:15:51 2022, MaxMem= 6039797760 cpu: 38.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 02:15:51 2022, MaxMem= 6039797760 cpu: 5.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.014169 -0.011272 -0.006144 - Rot= 1.000000 0.000030 0.000069 -0.000053 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.029357 0.022889 0.013736 - Rot= 1.000000 -0.000057 -0.000141 0.000111 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.28D-01 - Max alpha theta= 1.632 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 02:15:53 2022, MaxMem= 6039797760 cpu: 37.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 25125708. - Iteration 1 A*A^-1 deviation from unit magnitude is 2.42D-14 for 623. - Iteration 1 A*A^-1 deviation from orthogonality is 1.12D-14 for 623 454. - Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 700. - Iteration 1 A^-1*A deviation from orthogonality is 2.03D-12 for 2611 2188. - E= -1126.63540870787 - DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63540870787 IErMin= 1 ErrMin= 5.55D-04 - ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-04 BMatP= 4.12D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 17.535 Goal= None Shift= 0.000 - RMSDP=1.37D-04 MaxDP=7.18D-03 OVMax= 5.51D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.37D-04 CP: 1.00D+00 - E= -1126.63606636247 Delta-E= -0.000657654597 Rises=F Damp=F - DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63606636247 IErMin= 2 ErrMin= 3.16D-04 - ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 4.12D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 - Coeff-Com: 0.257D+00 0.743D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.256D+00 0.744D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.71D-05 MaxDP=7.99D-04 DE=-6.58D-04 OVMax= 1.50D-03 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.71D-05 CP: 1.00D+00 1.01D+00 - E= -1126.63613838108 Delta-E= -0.000072018609 Rises=F Damp=F - DIIS: error= 8.86D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63613838108 IErMin= 3 ErrMin= 8.86D-05 - ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 8.01D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.228D-01 0.210D+00 0.767D+00 - Coeff: 0.228D-01 0.210D+00 0.767D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=8.44D-06 MaxDP=4.12D-04 DE=-7.20D-05 OVMax= 6.78D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.46D-06 CP: 1.00D+00 1.05D+00 1.19D+00 - E= -1126.63614672760 Delta-E= -0.000008346522 Rises=F Damp=F - DIIS: error= 4.98D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63614672760 IErMin= 4 ErrMin= 4.98D-05 - ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 9.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.237D-01-0.117D-01 0.334D+00 0.701D+00 - Coeff: -0.237D-01-0.117D-01 0.334D+00 0.701D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.85D-06 MaxDP=2.51D-04 DE=-8.35D-06 OVMax= 3.60D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.90D-06 CP: 1.00D+00 1.07D+00 1.33D+00 1.22D+00 - E= -1126.63614910546 Delta-E= -0.000002377866 Rises=F Damp=F - DIIS: error= 8.91D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63614910546 IErMin= 5 ErrMin= 8.91D-06 - ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.433D-02-0.191D-01-0.418D-01 0.965D-01 0.969D+00 - Coeff: -0.433D-02-0.191D-01-0.418D-01 0.965D-01 0.969D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.94D-06 MaxDP=1.38D-04 DE=-2.38D-06 OVMax= 1.94D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 6.20D-07 CP: 1.00D+00 1.07D+00 1.39D+00 1.43D+00 1.41D+00 - E= -1126.63614930833 Delta-E= -0.000000202865 Rises=F Damp=F - DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63614930833 IErMin= 6 ErrMin= 2.21D-06 - ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.594D-03-0.411D-02-0.371D-01-0.289D-01 0.260D+00 0.809D+00 - Coeff: 0.594D-03-0.411D-02-0.371D-01-0.289D-01 0.260D+00 0.809D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=5.57D-07 MaxDP=4.65D-05 DE=-2.03D-07 OVMax= 5.09D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.65D-07 CP: 1.00D+00 1.07D+00 1.41D+00 1.49D+00 1.56D+00 - CP: 1.28D+00 - E= -1126.63614932810 Delta-E= -0.000000019770 Rises=F Damp=F - DIIS: error= 7.43D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63614932810 IErMin= 7 ErrMin= 7.43D-07 - ErrMax= 7.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-10 BMatP= 1.38D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.395D-03 0.506D-03-0.161D-02-0.108D-01-0.454D-01 0.131D+00 - Coeff-Com: 0.925D+00 - Coeff: 0.395D-03 0.506D-03-0.161D-02-0.108D-01-0.454D-01 0.131D+00 - Coeff: 0.925D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.91D-07 MaxDP=1.47D-05 DE=-1.98D-08 OVMax= 2.08D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.85D-08 CP: 1.00D+00 1.07D+00 1.41D+00 1.51D+00 1.61D+00 - CP: 1.44D+00 1.17D+00 - E= -1126.63614932971 Delta-E= -0.000000001609 Rises=F Damp=F - DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63614932971 IErMin= 8 ErrMin= 2.80D-07 - ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 8.82D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.104D-03 0.416D-03 0.198D-02-0.190D-02-0.360D-01-0.988D-02 - Coeff-Com: 0.350D+00 0.695D+00 - Coeff: 0.104D-03 0.416D-03 0.198D-02-0.190D-02-0.360D-01-0.988D-02 - Coeff: 0.350D+00 0.695D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=4.05D-08 MaxDP=2.84D-06 DE=-1.61D-09 OVMax= 5.03D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.24D-08 CP: 1.00D+00 1.07D+00 1.41D+00 1.51D+00 1.62D+00 - CP: 1.48D+00 1.25D+00 1.07D+00 - E= -1126.63614932990 Delta-E= -0.000000000194 Rises=F Damp=F - DIIS: error= 9.86D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63614932990 IErMin= 9 ErrMin= 9.86D-08 - ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-04 0.832D-04 0.950D-03 0.741D-03-0.786D-02-0.230D-01 - Coeff-Com: 0.405D-02 0.256D+00 0.769D+00 - Coeff: -0.141D-04 0.832D-04 0.950D-03 0.741D-03-0.786D-02-0.230D-01 - Coeff: 0.405D-02 0.256D+00 0.769D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=1.44D-08 MaxDP=9.53D-07 DE=-1.94D-10 OVMax= 2.17D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 4.17D-09 CP: 1.00D+00 1.07D+00 1.41D+00 1.51D+00 1.63D+00 - CP: 1.49D+00 1.28D+00 1.20D+00 1.12D+00 - E= -1126.63614932989 Delta-E= 0.000000000008 Rises=F Damp=F - DIIS: error= 2.37D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin= 9 EnMin= -1126.63614932990 IErMin=10 ErrMin= 2.37D-08 - ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-04-0.192D-04 0.673D-04 0.398D-03 0.138D-02-0.473D-02 - Coeff-Com: -0.325D-01-0.107D-01 0.158D+00 0.888D+00 - Coeff: -0.137D-04-0.192D-04 0.673D-04 0.398D-03 0.138D-02-0.473D-02 - Coeff: -0.325D-01-0.107D-01 0.158D+00 0.888D+00 - Gap= 0.491 Goal= None Shift= 0.000 - RMSDP=3.60D-09 MaxDP=2.73D-07 DE= 8.19D-12 OVMax= 7.14D-07 - - Error on total polarization charges = 0.00892 - SCF Done: E(RwB97X) = -1126.63614933 A.U. after 10 cycles - NFock= 10 Conv=0.36D-08 -V/T= 2.0042 - KE= 1.121951118892D+03 PE=-6.686650536387D+03 EE= 2.395631499628D+03 - Leave Link 502 at Thu May 19 02:22:50 2022, MaxMem= 6039797760 cpu: 11625.5 elap: 417.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51018 LenP2D= 108361. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 02:22:55 2022, MaxMem= 6039797760 cpu: 135.3 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 02:22:55 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 02:26:12 2022, MaxMem= 6039797760 cpu: 5509.6 elap: 197.1 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45092625D+02 1.59020464D+02 8.87697612D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000590335 -0.002544207 0.001792650 - 2 8 0.002397220 -0.000645051 0.004563530 - 3 8 -0.000288729 -0.001261535 0.000384466 - 4 6 0.004298786 0.004271671 -0.011026943 - 5 6 -0.000884824 0.001090757 0.000537802 - 6 6 -0.001632660 -0.001426528 0.008136630 - 7 6 0.001679323 -0.001176028 0.000630322 - 8 1 -0.006630635 -0.001845718 0.010429978 - 9 1 0.000569964 0.000599805 -0.001200679 - 10 1 -0.000575265 0.000434397 0.000121340 - 11 1 -0.000037832 0.000041675 -0.000142423 - 12 1 0.320821737 -0.470382470 -0.215548106 - 13 1 0.000995510 -0.000279124 -0.000046280 - 14 1 -0.000673772 -0.000455870 0.000396848 - 15 1 0.000704675 -0.000213711 0.000223834 - 16 1 -0.000033807 0.000090556 0.000028457 - 17 1 -0.000353489 0.000152526 -0.000145447 - 18 8 -0.000540971 0.000276151 0.000671216 - 19 8 -0.000989624 0.000607160 -0.001422060 - 20 6 0.000449518 0.000574528 0.000610459 - 21 6 -0.000262085 -0.000930908 0.000393879 - 22 6 0.000416279 -0.000749686 -0.000327997 - 23 6 0.000302932 -0.000013754 0.000373384 - 24 1 -0.000082483 -0.000232950 -0.000074807 - 25 1 -0.000130324 -0.000014539 -0.000167001 - 26 1 0.000128554 0.000037220 0.000327401 - 27 1 0.000538228 0.000305561 0.000287761 - 28 1 -0.000019938 0.000009378 -0.000376143 - 29 1 0.000409442 0.000053819 -0.000100222 - 30 1 0.000327936 0.000142749 -0.000551890 - 31 1 -0.000110316 -0.000282136 0.000056837 - 32 1 -0.000243223 0.000179304 -0.000317477 - 33 1 0.000066797 -0.000122005 0.000088934 - 34 8 0.003919479 0.001549647 -0.006113965 - 35 8 -0.000744089 -0.007822518 0.007036169 - 36 6 -0.002673770 0.002634717 -0.000886179 - 37 6 -0.008051452 -0.002947909 0.002739298 - 38 6 -0.000196046 -0.000416824 -0.000497359 - 39 6 0.006104445 0.002822996 0.000929914 - 40 1 0.000473146 0.000967427 -0.001000056 - 41 1 -0.000715792 -0.000493184 0.000691180 - 42 1 0.000990311 -0.001121731 0.000719836 - 43 1 -0.332742603 0.319707729 -0.124214864 - 44 1 -0.000504251 -0.000263722 -0.000150306 - 45 1 0.000161113 -0.000348125 -0.000069403 - 46 1 -0.000220620 0.000311551 0.000579019 - 47 1 -0.000109320 0.001232027 -0.000947678 - 48 1 0.014301195 0.156635030 0.324429940 - 49 1 -0.000018335 0.001261854 -0.001853801 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.470382470 RMS 0.070458653 - Leave Link 716 at Thu May 19 02:26:12 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.859317145 RMS 0.140581752 - Search for a local minimum. - Step number 47 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14058D+00 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 44 45 46 47 37 - ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 - ITU= 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 0 - ITU= 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.65535. - Iteration 1 RMS(Cart)= 0.00979694 RMS(Int)= 0.00003119 - Iteration 2 RMS(Cart)= 0.00005030 RMS(Int)= 0.00000155 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 - ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.96035 -0.68296 -0.00616 0.00000 -0.00616 3.95419 - R2 3.93623 -0.00700 -0.00113 0.00000 -0.00113 3.93510 - R3 3.97509 0.00774 -0.00028 0.00000 -0.00028 3.97481 - R4 3.96498 -0.00850 0.00021 0.00000 0.00021 3.96519 - R5 3.93613 -0.05725 -0.00245 0.00000 -0.00245 3.93368 - R6 3.95490 -0.37949 -0.00378 0.00000 -0.00378 3.95112 - R7 2.70121 -0.02152 0.00054 0.00000 0.00054 2.70175 - R8 2.69997 -0.15702 0.00364 0.00000 0.00364 2.70361 - R9 2.69399 0.10820 0.00142 0.00000 0.00142 2.69540 - R10 2.70154 0.00092 0.00024 0.00000 0.00024 2.70177 - R11 2.84283 0.13487 0.00303 0.00000 0.00303 2.84587 - R12 2.10893 -0.00731 -0.00002 0.00000 -0.00002 2.10891 - R13 2.06400 -0.00285 -0.00002 0.00000 -0.00002 2.06399 - R14 2.06363 0.00338 0.00003 0.00000 0.00003 2.06365 - R15 2.06859 -0.00675 0.00002 0.00000 0.00002 2.06861 - R16 2.03279 0.15429 0.00471 0.00000 0.00471 2.03750 - R17 2.05427 -0.00022 -0.00010 0.00000 -0.00010 2.05416 - R18 2.06066 0.00019 0.00008 0.00000 0.00008 2.06074 - R19 2.05368 0.00282 0.00012 0.00000 0.00012 2.05380 - R20 2.06142 0.00369 -0.00003 0.00000 -0.00003 2.06139 - R21 2.06449 -0.00627 -0.00003 0.00000 -0.00003 2.06447 - R22 2.70440 0.00132 -0.00035 0.00000 -0.00035 2.70406 - R23 2.70107 -0.00173 0.00017 0.00000 0.00017 2.70124 - R24 2.69927 -0.01163 0.00015 0.00000 0.00015 2.69942 - R25 2.70491 0.00671 -0.00010 0.00000 -0.00010 2.70482 - R26 2.84445 0.00841 0.00020 0.00000 0.00019 2.84464 - R27 2.06733 -0.00292 0.00009 0.00000 0.00009 2.06742 - R28 2.06403 0.00070 -0.00003 0.00000 -0.00003 2.06400 - R29 2.06376 -0.00198 0.00000 0.00000 0.00000 2.06376 - R30 2.06693 0.00627 -0.00005 0.00000 -0.00005 2.06689 - R31 2.06257 -0.00086 -0.00010 0.00000 -0.00010 2.06247 - R32 2.06528 0.00206 0.00011 0.00000 0.00011 2.06538 - R33 2.05303 -0.00192 0.00003 0.00000 0.00003 2.05306 - R34 2.06518 0.00673 0.00004 0.00000 0.00004 2.06522 - R35 2.05286 -0.00010 -0.00007 0.00000 -0.00007 2.05279 - R36 2.06039 -0.00472 -0.00000 0.00000 -0.00000 2.06039 - R37 2.72062 -0.00909 -0.00299 0.00000 -0.00299 2.71762 - R38 2.70346 0.01564 -0.00001 0.00000 -0.00001 2.70345 - R39 2.68516 0.14108 0.00000 0.00000 0.00001 2.68517 - R40 2.67081 -0.00645 0.00698 0.00000 0.00698 2.67778 - R41 2.86639 0.17081 -0.00024 0.00000 -0.00024 2.86616 - R42 2.06797 0.00012 -0.00012 0.00000 -0.00012 2.06785 - R43 2.06254 0.00212 0.00006 0.00000 0.00006 2.06260 - R44 2.06333 -0.00110 -0.00006 0.00000 -0.00006 2.06328 - R45 2.08063 0.47195 0.00038 0.00000 0.00038 2.08101 - R46 2.05988 -0.00198 0.00006 0.00000 0.00006 2.05993 - R47 2.06284 -0.00050 -0.00010 0.00000 -0.00010 2.06274 - R48 2.05262 0.00784 0.00004 0.00000 0.00004 2.05266 - R49 2.06126 0.00351 -0.00001 0.00000 -0.00001 2.06125 - R50 2.05042 -0.06091 0.00158 0.00000 0.00158 2.05200 - R51 2.05540 -0.00756 -0.00001 0.00000 -0.00001 2.05539 - A1 1.36768 0.06365 0.00179 0.00000 0.00180 1.36947 - A2 1.62347 0.26218 0.00397 0.00000 0.00397 1.62743 - A3 1.64465 -0.29553 -0.00490 0.00000 -0.00490 1.63975 - A4 1.68337 -0.56551 -0.00694 0.00000 -0.00694 1.67643 - A5 1.62799 0.06713 0.00144 0.00000 0.00144 1.62943 - A6 1.68799 0.04769 0.00099 0.00000 0.00099 1.68898 - A7 1.61759 -0.19291 -0.00308 0.00000 -0.00308 1.61451 - A8 1.35025 -0.01134 -0.00018 0.00000 -0.00018 1.35007 - A9 1.67154 0.13341 0.00097 0.00000 0.00097 1.67251 - A10 1.64820 0.28035 0.00246 0.00000 0.00246 1.65066 - A11 1.63874 0.06383 -0.00079 0.00000 -0.00079 1.63794 - A12 1.35840 0.06949 0.00288 0.00000 0.00288 1.36128 - A13 1.96973 0.12136 -0.00004 0.00000 -0.00004 1.96969 - A14 2.22851 -0.85932 -0.01032 0.00000 -0.01032 2.21819 - A15 1.95308 0.62375 0.00939 0.00000 0.00939 1.96247 - A16 1.97186 -0.07582 -0.00128 0.00000 -0.00128 1.97058 - A17 2.23498 -0.02031 -0.00083 0.00000 -0.00083 2.23415 - A18 1.97277 0.11953 0.00237 0.00000 0.00237 1.97515 - A19 1.89915 -0.03226 0.00000 0.00000 0.00001 1.89916 - A20 1.89119 0.03973 0.00068 0.00000 0.00068 1.89187 - A21 1.91271 -0.02064 -0.00053 0.00000 -0.00053 1.91218 - A22 1.93359 -0.09543 -0.00141 0.00000 -0.00141 1.93218 - A23 1.91547 0.11472 0.00120 0.00000 0.00120 1.91667 - A24 1.91146 -0.00727 0.00004 0.00000 0.00004 1.91150 - A25 1.87879 -0.17690 -0.00177 0.00000 -0.00177 1.87702 - A26 1.91559 0.02013 -0.00012 0.00000 -0.00012 1.91547 - A27 1.90726 0.08642 0.00103 0.00000 0.00103 1.90829 - A28 1.91138 -0.01955 -0.00018 0.00000 -0.00018 1.91120 - A29 1.95180 0.11168 0.00130 0.00000 0.00130 1.95310 - A30 1.89888 -0.02235 -0.00027 0.00000 -0.00027 1.89860 - A31 1.88772 -0.32616 0.00399 0.00000 0.00399 1.89171 - A32 1.88975 -0.04257 -0.00185 0.00000 -0.00185 1.88790 - A33 1.91327 0.14663 0.00035 0.00000 0.00035 1.91362 - A34 1.93800 -0.09418 -0.00377 0.00000 -0.00377 1.93423 - A35 1.91009 0.29776 0.00141 0.00000 0.00141 1.91150 - A36 1.92445 0.01105 -0.00006 0.00000 -0.00006 1.92439 - A37 1.86967 -0.00218 -0.00012 0.00000 -0.00012 1.86955 - A38 1.91080 -0.00574 0.00015 0.00000 0.00015 1.91095 - A39 1.92739 0.00745 0.00015 0.00000 0.00015 1.92754 - A40 1.92067 -0.00285 -0.00008 0.00000 -0.00008 1.92060 - A41 1.91827 0.00178 -0.00008 0.00000 -0.00008 1.91818 - A42 1.91657 0.00141 -0.00002 0.00000 -0.00002 1.91654 - A43 1.98841 0.00596 0.00031 0.00000 0.00031 1.98872 - A44 2.23531 -0.00059 -0.00063 0.00000 -0.00063 2.23468 - A45 1.96480 -0.00102 0.00025 0.00000 0.00025 1.96505 - A46 1.97549 0.01401 0.00003 0.00000 0.00003 1.97552 - A47 2.22027 -0.02779 0.00007 0.00000 0.00007 2.22035 - 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Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364217 42.095884 23.445617 - 2 8 0 37.083616 43.729253 23.179926 - 3 8 0 39.550700 43.669101 24.119041 - 4 6 0 37.745980 44.986053 23.340500 - 5 6 0 38.799654 44.846906 24.407433 - 6 6 0 35.962689 43.811823 22.294728 - 7 6 0 40.782222 43.596291 24.841633 - 8 1 0 38.207642 45.268098 22.364411 - 9 1 0 37.019822 45.747194 23.634251 - 10 1 0 39.457393 45.718385 24.386144 - 11 1 0 38.360423 44.761170 25.406435 - 12 1 0 36.316297 44.129190 21.326868 - 13 1 0 35.504614 42.827838 22.235185 - 14 1 0 35.246182 44.539367 22.677449 - 15 1 0 41.256465 42.656417 24.571597 - 16 1 0 41.421438 44.433010 24.556614 - 17 1 0 40.595346 43.622914 25.917672 - 18 8 0 39.689298 40.627250 24.160796 - 19 8 0 37.535248 41.596640 25.307437 - 20 6 0 39.212389 39.926627 25.313719 - 21 6 0 38.447970 40.906808 26.162773 - 22 6 0 40.652623 39.874322 23.420261 - 23 6 0 36.518251 42.307537 26.020906 - 24 1 0 38.574564 39.099157 24.989095 - 25 1 0 40.055892 39.525584 25.879950 - 26 1 0 37.896438 40.369703 26.937370 - 27 1 0 39.113005 41.633581 26.637975 - 28 1 0 41.541335 39.714221 24.033239 - 29 1 0 40.229080 38.910021 23.128228 - 30 1 0 40.909434 40.451996 22.536702 - 31 1 0 36.969392 43.062504 26.669640 - 32 1 0 35.879332 42.788030 25.285424 - 33 1 0 35.936656 41.606865 26.620564 - 34 8 0 37.141389 40.781934 22.391414 - 35 8 0 39.204090 42.160672 21.531970 - 36 6 0 37.744126 40.333151 21.165264 - 37 6 0 38.444932 41.513437 20.520137 - 38 6 0 36.189010 39.858930 22.927754 - 39 6 0 40.040105 43.182131 21.016557 - 40 1 0 38.440855 39.521201 21.394856 - 41 1 0 36.974715 39.955378 20.489521 - 42 1 0 39.094370 41.169303 19.712724 - 43 1 0 37.737309 42.247249 20.103628 - 44 1 0 35.357383 39.750816 22.231362 - 45 1 0 36.657528 38.888154 23.099721 - 46 1 0 35.836343 40.269921 23.869344 - 47 1 0 40.767968 42.749131 20.329172 - 48 1 0 39.416561 43.906991 20.501888 - 49 1 0 40.552306 43.639765 21.859907 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.092468 0.000000 - 3 O 2.082367 2.640465 0.000000 - 4 C 2.957421 1.429704 2.365904 0.000000 - 5 C 2.946661 2.387615 1.426346 1.505968 0.000000 - 6 C 3.168016 1.430690 4.027693 2.377516 3.685552 - 7 C 3.169674 4.056924 1.429716 3.661094 2.383934 - 8 H 3.355065 2.072810 2.727512 1.115988 2.168368 - 9 H 3.895516 2.069437 3.310414 1.092214 2.139190 - 10 H 3.898991 3.323616 2.068723 2.135092 1.092039 - 11 H 3.308862 2.766303 2.065613 2.167073 1.094660 - 12 H 3.580140 2.045129 4.297589 2.613985 4.021450 - 13 H 3.190334 2.048984 4.541746 3.302020 4.433124 - 14 H 4.035199 2.070008 4.622167 2.624529 3.964163 - 15 H 3.153906 4.527735 2.034691 4.389340 3.295619 - 16 H 4.005380 4.605131 2.067531 3.910726 2.658442 - 17 H 3.663443 4.454077 2.080502 4.076622 2.646410 - 18 O 2.103381 4.168226 3.045294 4.842369 4.319467 - 19 O 2.098287 3.046032 3.125608 3.924458 3.601799 - 20 C 2.985780 4.852289 3.943073 5.625099 5.020045 - 21 C 2.967129 4.327243 3.608756 5.009816 4.327733 - 22 C 3.189481 5.258903 4.012839 5.880878 5.397647 - 23 C 3.175610 3.226776 3.829713 3.983258 3.775777 - 24 H 3.377417 5.189779 4.753338 6.169275 5.781488 - 25 H 3.923543 5.813380 4.530425 6.449901 5.662412 - 26 H 3.923118 5.105451 4.643876 5.854126 5.221276 - 27 H 3.311429 4.524197 3.268019 4.897057 3.924151 - 28 H 4.013939 6.059693 4.428439 6.532750 5.831062 - 29 H 3.705156 5.755138 4.908234 6.567268 6.239088 - 30 H 3.163326 5.078487 3.834022 5.586699 5.221689 - 31 H 3.643380 3.554674 3.679221 3.922538 3.413434 - 32 H 3.168376 2.601792 3.951668 3.478277 3.679418 - 33 H 4.026473 4.202147 4.855075 5.044937 4.857219 - 34 O 2.081614 3.051521 4.138262 4.352115 4.830960 - 35 O 2.090844 3.110083 3.014703 3.657819 3.955718 - 36 C 2.948178 4.003580 4.808022 5.136258 5.656835 - 37 C 2.983989 3.719879 4.338401 4.527918 5.133119 - 38 C 3.162858 3.980366 5.218959 5.374189 5.821067 - 39 C 3.144657 3.704097 3.178375 3.730664 3.975957 - 40 H 3.292490 4.768257 5.085078 5.842344 6.129232 - 41 H 3.905251 4.635976 5.796624 5.833576 6.527440 - 42 H 3.914865 4.755835 5.086537 5.435668 5.970922 - 43 H 3.403648 3.476674 4.629643 4.240102 5.139021 - 44 H 4.001850 4.439326 6.041539 5.860314 6.523392 - 45 H 3.649927 4.860476 5.680397 6.198957 6.465720 - 46 H 3.147035 3.741385 5.041152 5.115494 5.479009 - 47 H 3.989610 4.760451 4.085486 4.817087 4.990705 - 48 H 3.612904 3.556137 3.627449 3.465968 4.064148 - 49 H 3.112198 3.712447 2.471388 3.446753 3.319467 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.455372 0.000000 - 8 H 2.676828 3.944620 0.000000 - 9 H 2.580216 4.498868 1.803592 0.000000 - 10 H 4.496883 2.542818 2.419099 2.551064 0.000000 - 11 H 4.041425 2.746098 3.087755 2.431069 1.777807 - 12 H 1.078199 5.708068 2.439425 2.904635 4.663817 - 13 H 1.087017 5.936097 3.643890 3.574337 5.348490 - 14 H 1.090495 6.018374 3.065826 2.349492 4.695106 - 15 H 5.877343 1.086825 4.581251 5.327351 3.556220 - 16 H 5.941375 1.090839 3.978895 4.685302 2.353449 - 17 H 5.884124 1.092470 4.586220 4.744570 2.833992 - 18 O 5.245125 3.236237 5.192280 5.798033 5.101394 - 19 O 4.056648 3.841669 4.753222 4.504700 4.640280 - 20 C 5.896576 4.019164 6.183789 6.442591 5.870680 - 21 C 5.438521 3.798351 5.788451 5.644677 5.227487 - 22 C 6.226253 3.986245 6.015444 6.908956 6.042729 - 23 C 4.056591 4.607931 4.998892 4.216508 4.790082 - 24 H 6.024179 5.011957 6.714122 6.960548 6.705006 - 25 H 6.926758 4.263369 6.982228 7.278003 6.398472 - 26 H 6.094399 4.809442 6.708433 6.371535 6.128109 - 27 H 5.790771 3.140918 5.682670 5.506867 4.677068 - 28 H 7.136810 4.037353 6.689099 7.549837 6.365323 - 29 H 6.551678 5.020244 6.715264 7.569831 6.966468 - 30 H 5.984754 3.900703 5.524871 6.661293 5.767470 - 31 H 4.551350 4.261950 4.993286 4.052615 4.296301 - 32 H 3.162178 4.988844 4.483758 3.575436 4.711497 - 33 H 4.855448 5.531901 6.056141 5.218586 5.856007 - 34 O 3.252523 5.213430 4.611214 5.119886 5.806149 - 35 O 3.716824 3.937686 3.367783 4.696142 4.568128 - 36 C 4.068214 5.778737 5.099657 5.994363 6.504621 - 37 C 3.820116 5.336341 4.189885 5.445489 5.801092 - 38 C 4.009652 6.223215 5.800977 5.988409 6.866035 - 39 C 4.319207 3.918351 3.086403 4.749103 4.257493 - 40 H 5.035922 5.828262 5.832774 6.767364 6.956022 - 41 H 4.376658 6.833318 5.767176 6.590637 7.386447 - 42 H 4.843251 5.919867 4.961638 6.374889 6.531982 - 43 H 3.224607 5.791382 3.802353 5.022918 5.774723 - 44 H 4.106359 7.143534 6.211447 6.378742 7.554140 - 45 H 5.037195 6.497224 6.606605 6.889370 7.493076 - 46 H 3.878201 6.039189 5.733206 5.608601 6.562380 - 47 H 5.299381 4.591317 4.128276 5.827567 5.195489 - 48 H 3.892629 4.560149 2.604437 4.352288 4.286055 - 49 H 4.613378 2.990893 2.898869 4.479732 3.449836 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.606595 0.000000 - 13 H 4.685110 1.782523 0.000000 - 14 H 4.146693 1.771289 1.786538 0.000000 - 15 H 3.676139 6.091189 6.210636 6.576990 0.000000 - 16 H 3.193696 6.048638 6.555487 6.455723 1.784299 - 17 H 2.559661 6.296193 6.333120 6.320798 1.784128 - 18 O 4.517391 5.627776 5.105110 6.102972 2.596592 - 19 O 3.271845 4.872841 3.883047 4.562489 3.938533 - 20 C 4.909913 6.476408 5.625122 6.630090 3.490093 - 21 C 3.928845 6.189811 5.270641 5.966106 3.671596 - 22 C 5.751552 6.425723 6.052244 7.179417 3.070871 - 23 C 3.129136 5.039167 3.953462 4.216389 4.967181 - 24 H 5.681410 6.619132 5.559827 6.783637 4.474482 - 25 H 5.523603 7.477186 6.700995 7.650317 3.599344 - 26 H 4.673759 6.936016 5.820119 6.523563 4.702736 - 27 H 3.444543 6.500577 5.816468 6.251534 3.148100 - 28 H 6.121729 7.356454 7.026351 8.046687 3.004580 - 29 H 6.551187 6.767163 6.202209 7.531402 4.144191 - 30 H 5.770772 6.006859 5.911651 6.985617 3.020049 - 31 H 2.533006 5.487219 4.676007 4.592185 4.790166 - 32 H 3.172340 4.202359 3.073428 3.204621 5.425903 - 33 H 4.159135 5.876178 4.572635 4.962306 5.796568 - 34 O 5.139136 3.608068 2.624721 4.218049 5.020033 - 35 O 4.741924 3.500924 3.824362 4.757662 3.700991 - 36 C 6.162363 4.058906 3.519035 5.120419 5.416382 - 37 C 5.867778 3.467573 3.648905 4.903291 5.062158 - 38 C 5.906848 4.562254 3.124495 4.781012 6.017246 - 39 C 4.958399 3.854861 4.709698 5.251890 3.793971 - 40 H 6.599736 5.074636 4.501279 6.085473 5.277208 - 41 H 7.013691 4.307594 3.668728 5.365428 6.503256 - 42 H 6.771893 4.368532 4.690404 5.912316 5.522211 - 43 H 5.901512 2.656556 3.140947 4.252538 5.702160 - 44 H 6.648532 4.572503 3.080544 4.810570 6.979855 - 45 H 6.535526 5.543276 4.194967 5.840071 6.125067 - 46 H 5.376332 4.646342 3.053434 4.471809 5.963744 - 47 H 5.968516 4.766270 5.598391 6.261748 4.271463 - 48 H 5.089169 3.215835 4.412734 4.746054 4.638072 - 49 H 4.317379 4.297375 5.126329 5.443584 2.969188 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786382 0.000000 - 18 O 4.200094 3.589086 0.000000 - 19 O 4.869415 3.720534 2.625726 0.000000 - 20 C 5.075489 3.992477 1.430925 2.366809 0.000000 - 21 C 4.884195 3.471100 2.372122 1.428471 1.505319 - 22 C 4.760673 4.504696 1.429436 4.030613 2.379536 - 23 C 5.541031 4.285275 4.042143 1.431327 3.664318 - 24 H 6.061494 5.040852 2.064892 2.723773 1.094032 - 25 H 5.262961 4.132862 2.074500 3.312203 1.092223 - 26 H 5.882524 4.348249 3.315124 2.071838 2.136419 - 27 H 4.183029 2.583335 2.735185 2.064222 2.162690 - 28 H 4.749238 4.441156 2.068800 4.606063 2.666221 - 29 H 5.827985 5.488762 2.075195 4.384473 2.616012 - 30 H 4.493402 4.645894 2.038903 4.513570 3.296634 - 31 H 5.115064 3.745272 4.429747 2.079556 4.086966 - 32 H 5.826839 4.830896 4.522124 2.040086 4.392914 - 33 H 6.506137 5.124637 4.592650 2.068794 3.906594 - 34 O 6.028040 5.695216 3.105879 3.053205 3.682453 - 35 O 4.385045 4.827849 3.081807 4.166211 4.392341 - 36 C 6.467822 6.444950 3.583769 4.335624 4.419360 - 37 C 5.803157 6.181226 3.948185 4.873673 5.107385 - 38 C 7.138185 6.520965 3.789819 3.239581 3.852043 - 39 C 4.000597 4.952122 4.066537 5.215337 5.454267 - 40 H 6.557931 6.474700 3.229919 4.520604 4.014614 - 41 H 7.507581 7.484959 4.615044 5.120571 5.317979 - 42 H 6.287312 6.839190 4.520299 5.823598 5.738408 - 43 H 6.178952 6.622986 4.784900 5.248214 5.891197 - 44 H 8.006403 7.484536 4.822483 4.196712 4.938917 - 45 H 7.454046 6.772386 3.652665 3.602818 3.536598 - 46 H 6.999780 6.171411 3.880450 2.591249 3.688056 - 47 H 4.597145 5.659031 4.510793 6.046639 5.935661 - 48 H 4.553793 5.549860 4.921249 5.654234 6.248096 - 49 H 2.942253 4.058028 3.887688 5.016219 5.245149 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667138 0.000000 - 23 C 2.388720 5.456824 0.000000 - 24 H 2.158969 2.716699 3.948007 0.000000 - 25 H 2.138500 2.554952 4.502670 1.780392 0.000000 - 26 H 1.092094 4.495778 2.548431 2.422791 2.548317 - 27 H 1.093750 3.977324 2.750952 3.071161 2.430492 - 28 H 3.940316 1.091414 5.992286 3.177058 2.377492 - 29 H 4.045736 1.092954 5.803530 2.497203 2.825047 - 30 H 4.406138 1.086432 5.904676 3.646371 3.572686 - 31 H 2.662731 5.855695 1.092868 4.594446 4.760242 - 32 H 3.302520 5.895153 1.086289 4.578195 5.332979 - 33 H 2.646951 5.956845 1.090314 3.988590 4.674222 - 34 O 3.993232 3.769755 3.986099 3.410818 4.716210 - 35 O 4.856772 3.300195 5.233149 4.660568 5.155016 - 36 C 5.079329 3.708759 5.383144 4.102933 5.312692 - 37 C 5.675152 3.996413 5.882275 5.081057 5.939221 - 38 C 4.082438 4.490728 3.958746 3.243031 4.876408 - 39 C 5.847695 4.134559 6.181576 5.882138 6.084668 - 40 H 4.965178 3.019748 5.732401 3.621403 4.767016 - 41 H 5.938139 4.703490 6.028037 4.851680 6.223753 - 42 H 6.487671 4.225040 6.908338 5.691731 6.454535 - 43 H 6.246204 5.012973 6.041848 5.871905 6.793320 - 44 H 5.132644 5.428471 4.716469 4.287191 5.953059 - 45 H 4.082025 4.127476 4.499433 2.699867 4.436763 - 46 H 3.533558 4.853321 3.040739 3.181570 4.732987 - 47 H 6.542741 4.222874 7.116948 6.312544 6.458285 - 48 H 6.479575 5.129052 6.435683 6.630178 6.966278 - 49 H 5.514702 4.077172 5.946625 5.858361 5.773531 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779624 0.000000 - 28 H 4.706263 4.045415 0.000000 - 29 H 4.699091 4.580582 1.785440 0.000000 - 30 H 5.333929 4.630739 1.784162 1.786189 0.000000 - 31 H 2.860467 2.576412 6.250143 6.356909 6.278524 - 32 H 3.556113 3.690363 6.563120 6.213916 6.189867 - 33 H 2.339162 3.176509 6.456686 6.155834 6.537598 - 34 O 4.626635 4.758767 4.816132 3.685212 3.785252 - 35 O 5.842591 5.133947 4.207635 3.763692 2.614816 - 36 C 5.774231 5.789259 4.798662 3.471819 3.451687 - 37 C 6.541395 6.155380 5.016650 4.094276 3.356629 - 38 C 4.387849 5.046273 5.467213 4.154850 4.773579 - 39 C 6.896455 5.904055 4.835335 4.769255 3.243488 - 40 H 5.633454 5.692472 4.075697 2.564346 2.874731 - 41 H 6.526561 6.722510 5.785336 4.318152 4.463138 - 42 H 7.366812 6.940822 5.174143 4.249423 3.432760 - 43 H 7.088761 6.705731 6.027329 5.147254 4.382370 - 44 H 5.382966 6.088328 6.441224 5.024414 5.604477 - 45 H 4.296211 5.107443 5.040379 3.571733 4.565227 - 46 H 3.696854 4.501266 5.734335 4.657759 5.248365 - 47 H 7.587862 6.616975 4.850659 4.781619 3.189049 - 48 H 7.499240 6.550734 5.879152 5.703294 4.278566 - 49 H 6.597542 5.378317 4.594720 4.907504 3.278332 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783149 0.000000 - 33 H 1.785452 1.783546 0.000000 - 34 O 4.851166 3.740656 4.474104 0.000000 - 35 O 5.674754 5.053317 6.072613 2.625699 0.000000 - 36 C 6.192556 5.145834 5.886391 1.438104 2.367658 - 37 C 6.511008 5.560113 6.596620 2.394994 1.420929 - 38 C 4.987344 3.772816 4.093386 1.430603 4.041898 - 39 C 6.434356 5.974159 7.122125 4.006711 1.417022 - 40 H 6.521456 5.689472 6.158655 2.066685 2.751025 - 41 H 6.917235 5.676660 6.433869 2.080426 3.304563 - 42 H 7.516544 6.634134 7.607948 3.337599 2.074731 - 43 H 6.660845 5.531323 6.791385 2.781408 2.049171 - 44 H 5.767509 4.338709 4.800580 2.066760 4.592789 - 45 H 5.501526 4.537832 4.506371 2.078996 4.433080 - 46 H 4.113876 2.889291 3.060505 2.037052 4.514418 - 47 H 7.397901 6.961661 8.014236 4.612459 2.058816 - 48 H 6.689018 6.053617 7.405304 4.302638 2.038588 - 49 H 6.025283 5.856304 6.935472 4.481523 2.028039 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516704 0.000000 - 38 C 2.397842 3.690961 0.000000 - 39 C 3.662011 2.361260 5.433900 0.000000 - 40 H 1.094260 2.175811 2.744930 4.012870 0.000000 - 41 H 1.091482 2.142434 2.563516 4.481776 1.776994 - 42 H 2.152250 1.091839 4.527098 2.577959 2.443950 - 43 H 2.188810 1.101223 4.009612 2.647700 3.097351 - 44 H 2.678100 3.945641 1.090070 5.931067 3.203165 - 45 H 2.647799 4.091599 1.091553 5.849756 2.547071 - 46 H 3.309937 4.423602 1.086223 5.855849 3.669762 - 47 H 3.959751 2.638163 6.006059 1.090767 4.119547 - 48 H 4.001179 2.583311 5.717404 1.085869 4.580889 - 49 H 4.393415 3.279829 5.871402 1.087666 4.651566 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563194 0.000000 - 43 H 2.446044 1.776622 0.000000 - 44 H 2.385711 4.724480 4.052589 0.000000 - 45 H 2.837732 4.755375 4.628825 1.785668 0.000000 - 46 H 3.580228 5.357342 4.658767 1.783776 1.782118 - 47 H 4.713760 2.382602 3.080203 6.471680 6.283216 - 48 H 4.645213 2.867319 2.394419 6.061501 6.288857 - 49 H 5.315244 3.583176 3.598309 6.499932 6.267714 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.557456 0.000000 - 48 H 6.114409 1.787952 0.000000 - 49 H 6.134654 1.784066 1.790403 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3665834 0.3646587 0.3194433 - Leave Link 202 at Thu May 19 02:26:12 2022, MaxMem= 6039797760 cpu: 0.3 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.2352883825 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2886 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.92D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 209 - GePol: Fraction of low-weight points (<1% of avg) = 7.24% - GePol: Cavity surface area = 367.537 Ang**2 - GePol: Cavity volume = 454.743 Ang**3 - Leave Link 301 at Thu May 19 02:26:12 2022, MaxMem= 6039797760 cpu: 2.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108398. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 02:26:14 2022, MaxMem= 6039797760 cpu: 38.1 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 02:26:14 2022, MaxMem= 6039797760 cpu: 4.2 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.004912 -0.004049 -0.001862 - Rot= 1.000000 0.000012 0.000024 -0.000018 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.009254 0.007221 0.004285 - Rot= 1.000000 -0.000018 -0.000045 0.000035 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.45D-01 - Max alpha theta= 0.929 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 02:26:15 2022, MaxMem= 6039797760 cpu: 37.3 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24986988. - Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 452. - Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 620 452. - Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 620. - Iteration 1 A^-1*A deviation from orthogonality is 5.77D-15 for 695 452. - E= -1126.64014555567 - DIIS: error= 1.92D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.64014555567 IErMin= 1 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 4.50D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 17.450 Goal= None Shift= 0.000 - RMSDP=4.49D-05 MaxDP=2.34D-03 OVMax= 1.87D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 4.49D-05 CP: 1.00D+00 - E= -1126.64021977905 Delta-E= -0.000074223384 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.64021977905 IErMin= 2 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-06 BMatP= 4.50D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: 0.237D+00 0.763D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.237D+00 0.763D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.91D-06 MaxDP=2.69D-04 DE=-7.42D-05 OVMax= 4.63D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 5.67D-06 CP: 1.00D+00 1.04D+00 - E= -1126.64022708537 Delta-E= -0.000007306321 Rises=F Damp=F - DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.64022708537 IErMin= 3 ErrMin= 3.03D-05 - ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 8.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-01 0.220D+00 0.766D+00 - Coeff: 0.135D-01 0.220D+00 0.766D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.96D-06 MaxDP=1.38D-04 DE=-7.31D-06 OVMax= 2.12D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 1.83D-06 CP: 1.00D+00 1.08D+00 1.18D+00 - E= -1126.64022809492 Delta-E= -0.000001009549 Rises=F Damp=F - DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.64022809492 IErMin= 4 ErrMin= 1.70D-05 - ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.17D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.259D-01-0.111D-01 0.333D+00 0.704D+00 - Coeff: -0.259D-01-0.111D-01 0.333D+00 0.704D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.31D-06 MaxDP=8.40D-05 DE=-1.01D-06 OVMax= 1.10D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.34D-07 CP: 1.00D+00 1.10D+00 1.32D+00 1.22D+00 - E= -1126.64022836921 Delta-E= -0.000000274291 Rises=F Damp=F - DIIS: error= 3.00D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.64022836921 IErMin= 5 ErrMin= 3.00D-06 - ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 3.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.405D-02-0.196D-01-0.394D-01 0.974D-01 0.966D+00 - Coeff: -0.405D-02-0.196D-01-0.394D-01 0.974D-01 0.966D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.33D-07 MaxDP=4.56D-05 DE=-2.74D-07 OVMax= 5.74D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.06D-07 CP: 1.00D+00 1.10D+00 1.38D+00 1.42D+00 1.40D+00 - E= -1126.64022839203 Delta-E= -0.000000022823 Rises=F Damp=F - DIIS: error= 8.53D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.64022839203 IErMin= 6 ErrMin= 8.53D-07 - ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.847D-03-0.429D-02-0.369D-01-0.298D-01 0.261D+00 0.809D+00 - Coeff: 0.847D-03-0.429D-02-0.369D-01-0.298D-01 0.261D+00 0.809D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.83D-07 MaxDP=1.53D-05 DE=-2.28D-08 OVMax= 1.51D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 5.62D-08 CP: 1.00D+00 1.10D+00 1.40D+00 1.47D+00 1.55D+00 - CP: 1.28D+00 - E= -1126.64022839424 Delta-E= -0.000000002210 Rises=F Damp=F - DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.64022839424 IErMin= 7 ErrMin= 2.43D-07 - ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 1.59D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.405D-03 0.464D-03-0.194D-02-0.107D-01-0.426D-01 0.131D+00 - Coeff-Com: 0.923D+00 - Coeff: 0.405D-03 0.464D-03-0.194D-02-0.107D-01-0.426D-01 0.131D+00 - Coeff: 0.923D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=6.21D-08 MaxDP=4.84D-06 DE=-2.21D-09 OVMax= 6.08D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.28D-08 CP: 1.00D+00 1.10D+00 1.40D+00 1.49D+00 1.60D+00 - CP: 1.44D+00 1.17D+00 - E= -1126.64022839445 Delta-E= -0.000000000203 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.64022839445 IErMin= 8 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 9.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.949D-04 0.420D-03 0.190D-02-0.185D-02-0.360D-01-0.105D-01 - Coeff-Com: 0.358D+00 0.687D+00 - Coeff: 0.949D-04 0.420D-03 0.190D-02-0.185D-02-0.360D-01-0.105D-01 - Coeff: 0.358D+00 0.687D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.35D-08 MaxDP=9.66D-07 DE=-2.03D-10 OVMax= 1.48D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 4.11D-09 CP: 1.00D+00 1.10D+00 1.40D+00 1.49D+00 1.61D+00 - CP: 1.48D+00 1.25D+00 1.05D+00 - E= -1126.64022839447 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 3.31D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.64022839447 IErMin= 9 ErrMin= 3.31D-08 - ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.04D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.182D-04 0.867D-04 0.950D-03 0.762D-03-0.806D-02-0.230D-01 - Coeff-Com: 0.678D-02 0.247D+00 0.775D+00 - Coeff: -0.182D-04 0.867D-04 0.950D-03 0.762D-03-0.806D-02-0.230D-01 - Coeff: 0.678D-02 0.247D+00 0.775D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=4.84D-09 MaxDP=3.17D-07 DE=-1.86D-11 OVMax= 6.40D-07 - - Error on total polarization charges = 0.03213 - SCF Done: E(RwB97X) = -1126.64022839 A.U. after 9 cycles - NFock= 9 Conv=0.48D-08 -V/T= 2.0042 - KE= 1.121929029038D+03 PE=-6.688130277077D+03 EE= 2.396325731261D+03 - Leave Link 502 at Thu May 19 02:32:28 2022, MaxMem= 6039797760 cpu: 10369.0 elap: 372.1 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108398. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 02:32:32 2022, MaxMem= 6039797760 cpu: 135.6 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 02:32:33 2022, MaxMem= 6039797760 cpu: 0.4 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 02:35:48 2022, MaxMem= 6039797760 cpu: 5461.5 elap: 195.4 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45070813D+02 1.59073823D+02 8.86902840D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000592868 -0.001830209 0.000881703 - 2 8 0.001756180 -0.000837724 0.004760504 - 3 8 -0.000239682 -0.001105891 0.001146841 - 4 6 0.004048382 0.004114722 -0.011577245 - 5 6 -0.001252332 0.000758447 -0.000143808 - 6 6 -0.000565953 -0.000097512 0.006663104 - 7 6 0.001201371 -0.001017893 0.000512411 - 8 1 -0.005429779 -0.001731527 0.011209381 - 9 1 0.000579629 0.000675737 -0.001039505 - 10 1 -0.000553912 0.000453596 0.000039724 - 11 1 -0.000049191 -0.000191767 -0.000078247 - 12 1 0.005319612 0.000878622 -0.007647590 - 13 1 0.000921028 -0.000193721 0.000137785 - 14 1 -0.000536220 -0.000344697 0.000633322 - 15 1 0.000682906 -0.000205571 0.000212928 - 16 1 -0.000010083 0.000135163 0.000014663 - 17 1 -0.000344463 0.000152971 -0.000100464 - 18 8 -0.000356983 0.000136654 0.000737594 - 19 8 -0.000907326 0.000483265 -0.001091830 - 20 6 0.000496255 0.000629310 0.000511837 - 21 6 -0.000414218 -0.000931741 0.000217998 - 22 6 0.000280026 -0.000729906 -0.000389897 - 23 6 0.000429845 0.000020198 0.000301236 - 24 1 -0.000127314 -0.000206523 -0.000055421 - 25 1 -0.000103326 -0.000025437 -0.000123320 - 26 1 0.000100555 0.000053074 0.000343087 - 27 1 0.000573424 0.000364559 0.000258058 - 28 1 -0.000001187 0.000022728 -0.000302803 - 29 1 0.000409781 0.000072683 -0.000077761 - 30 1 0.000260224 0.000183535 -0.000560655 - 31 1 -0.000118369 -0.000227262 0.000039954 - 32 1 -0.000243337 0.000205774 -0.000378248 - 33 1 0.000049434 -0.000147349 0.000109204 - 34 8 0.003304668 0.000770948 -0.004887654 - 35 8 0.000192404 -0.006841664 0.006978640 - 36 6 -0.002005581 0.003212105 -0.001035871 - 37 6 -0.007960383 -0.001404893 0.000936674 - 38 6 0.000093773 -0.000128544 -0.000512078 - 39 6 0.005575501 0.001889541 0.000315609 - 40 1 0.000422319 0.000831744 -0.000645708 - 41 1 -0.000577652 -0.000326423 0.000455777 - 42 1 0.000818344 -0.000957540 0.000587170 - 43 1 0.001302725 0.000430924 -0.004554284 - 44 1 -0.000539370 -0.000255051 -0.000156032 - 45 1 0.000186687 -0.000457499 -0.000046068 - 46 1 -0.000257460 0.000319611 0.000613028 - 47 1 0.000058151 0.000872540 -0.000849228 - 48 1 -0.005996264 0.001645102 -0.000541433 - 49 1 0.000120034 0.000882791 -0.001823081 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011577245 RMS 0.002374271 - Leave Link 716 at Thu May 19 02:35:48 2022, MaxMem= 6039797760 cpu: 1.1 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012415431 RMS 0.001561430 - Search for a local minimum. - Step number 48 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15614D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 44 45 46 47 48 - 37 - ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 - ITU= 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 0 - ITU= 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.70721. - Iteration 1 RMS(Cart)= 0.00364594 RMS(Int)= 0.00000432 - Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000017 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 - ITry= 1 IFail=0 DXMaxC= 2.31D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95419 -0.00316 -0.00229 0.00000 -0.00229 3.95190 - R2 3.93510 0.00153 -0.00042 0.00000 -0.00042 3.93469 - R3 3.97481 0.00053 -0.00010 0.00000 -0.00010 3.97471 - R4 3.96519 -0.00039 0.00008 0.00000 0.00008 3.96527 - R5 3.93368 0.00250 -0.00091 0.00000 -0.00091 3.93277 - R6 3.95112 -0.00052 -0.00140 0.00000 -0.00140 3.94972 - R7 2.70175 -0.00020 0.00020 0.00000 0.00020 2.70195 - R8 2.70361 -0.00361 0.00135 0.00000 0.00135 2.70497 - R9 2.69540 0.00296 0.00053 0.00000 0.00053 2.69593 - R10 2.70177 0.00147 0.00009 0.00000 0.00009 2.70186 - R11 2.84587 -0.00052 0.00113 0.00000 0.00113 2.84699 - R12 2.10891 -0.01242 -0.00001 0.00000 -0.00001 2.10890 - R13 2.06399 -0.00020 -0.00001 0.00000 -0.00001 2.06398 - R14 2.06365 0.00002 0.00001 0.00000 0.00001 2.06367 - R15 2.06861 -0.00010 0.00001 0.00000 0.00001 2.06861 - R16 2.03750 0.00893 0.00175 0.00000 0.00175 2.03925 - R17 2.05416 -0.00013 -0.00004 0.00000 -0.00004 2.05413 - R18 2.06074 0.00026 0.00003 0.00000 0.00003 2.06077 - R19 2.05380 0.00032 0.00005 0.00000 0.00005 2.05385 - R20 2.06139 0.00014 -0.00001 0.00000 -0.00001 2.06137 - R21 2.06447 -0.00004 -0.00001 0.00000 -0.00001 2.06446 - R22 2.70406 0.00060 -0.00013 0.00000 -0.00013 2.70393 - R23 2.70124 0.00135 0.00006 0.00000 0.00006 2.70130 - R24 2.69942 0.00089 0.00006 0.00000 0.00006 2.69948 - R25 2.70482 0.00004 -0.00004 0.00000 -0.00004 2.70478 - R26 2.84464 -0.00004 0.00007 0.00000 0.00007 2.84471 - R27 2.06742 0.00015 0.00003 0.00000 0.00003 2.06745 - R28 2.06400 -0.00011 -0.00001 0.00000 -0.00001 2.06399 - R29 2.06376 0.00016 0.00000 0.00000 0.00000 2.06376 - R30 2.06689 0.00077 -0.00002 0.00000 -0.00002 2.06687 - R31 2.06247 -0.00008 -0.00004 0.00000 -0.00004 2.06244 - R32 2.06538 -0.00029 0.00004 0.00000 0.00004 2.06542 - R33 2.05306 0.00055 0.00001 0.00000 0.00001 2.05307 - R34 2.06522 -0.00018 0.00002 0.00000 0.00002 2.06524 - R35 2.05279 0.00057 -0.00002 0.00000 -0.00002 2.05276 - R36 2.06039 0.00010 -0.00000 0.00000 -0.00000 2.06039 - R37 2.71762 -0.00296 -0.00111 0.00000 -0.00111 2.71651 - R38 2.70345 0.00073 -0.00001 0.00000 -0.00001 2.70344 - R39 2.68517 0.00475 0.00000 0.00000 0.00000 2.68517 - R40 2.67778 0.00463 0.00259 0.00000 0.00259 2.68038 - R41 2.86616 -0.00390 -0.00009 0.00000 -0.00009 2.86606 - R42 2.06785 -0.00036 -0.00004 0.00000 -0.00004 2.06781 - 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D121 2.57641 -0.00039 -0.00029 0.00000 -0.00029 2.57612 - D122 -1.59530 -0.00040 -0.00027 0.00000 -0.00027 -1.59557 - D123 0.49219 -0.00051 -0.00024 0.00000 -0.00024 0.49195 - D124 -1.10601 0.00051 0.00022 0.00000 0.00022 -1.10579 - D125 1.00547 0.00051 0.00024 0.00000 0.00024 1.00570 - D126 3.09296 0.00039 0.00026 0.00000 0.00026 3.09323 - D127 -0.57604 -0.00030 -0.00052 0.00000 -0.00052 -0.57656 - D128 -2.67388 0.00055 -0.00072 0.00000 -0.00072 -2.67460 - D129 1.54519 0.00142 -0.00160 0.00000 -0.00160 1.54360 - D130 3.01078 0.00076 -0.00007 0.00000 -0.00007 3.01071 - D131 0.91294 0.00160 -0.00027 0.00000 -0.00027 0.91267 - D132 -1.15116 0.00247 -0.00115 0.00000 -0.00115 -1.15231 - D133 2.55790 0.00234 0.00002 0.00000 0.00002 2.55791 - D134 -1.61970 0.00124 0.00089 0.00000 0.00089 -1.61881 - D135 0.47261 -0.00008 0.00094 0.00000 0.00094 0.47355 - D136 -1.08927 0.00084 -0.00072 0.00000 -0.00072 -1.08999 - D137 1.01633 -0.00025 0.00014 0.00000 0.00014 1.01647 - D138 3.10863 -0.00157 0.00020 0.00000 0.00020 3.10883 - D139 0.81909 -0.00065 0.00088 0.00000 0.00088 0.81997 - D140 2.92252 -0.00116 0.00093 0.00000 0.00093 2.92345 - D141 -1.25235 -0.00181 0.00124 0.00000 0.00124 -1.25112 - D142 -1.26961 0.00003 0.00023 0.00000 0.00023 -1.26938 - D143 0.83382 -0.00048 0.00028 0.00000 0.00028 0.83410 - D144 2.94213 -0.00113 0.00059 0.00000 0.00059 2.94272 - D145 2.90896 -0.00014 -0.00000 0.00000 -0.00000 2.90896 - D146 -1.27079 -0.00065 0.00005 0.00000 0.00005 -1.27074 - D147 0.83752 -0.00129 0.00035 0.00000 0.00035 0.83788 - Item Value Threshold Converged? - Maximum Force 0.012415 0.000015 NO - RMS Force 0.001561 0.000010 NO - Maximum Displacement 0.023072 0.000060 NO - RMS Displacement 0.003647 0.000040 NO - Predicted change in Energy=-2.893741D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 02:35:48 2022, MaxMem= 6039797760 cpu: 3.6 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364652 42.095919 23.446385 - 2 8 0 37.084880 43.727891 23.177683 - 3 8 0 39.551303 43.669026 24.119086 - 4 6 0 37.746983 44.985032 23.337595 - 5 6 0 38.799826 44.847169 24.406356 - 6 6 0 35.964887 43.804013 22.289569 - 7 6 0 40.782863 43.595842 24.841667 - 8 1 0 38.210299 45.265986 22.361980 - 9 1 0 37.020180 45.746388 23.629176 - 10 1 0 39.457504 45.718693 24.384741 - 11 1 0 38.359903 44.762425 25.405142 - 12 1 0 36.318580 44.116980 21.319278 - 13 1 0 35.509743 42.818462 22.233937 - 14 1 0 35.245692 44.531255 22.667844 - 15 1 0 41.256625 42.655637 24.571845 - 16 1 0 41.422510 44.432137 24.556398 - 17 1 0 40.596105 43.622825 25.917713 - 18 8 0 39.689214 40.626574 24.160906 - 19 8 0 37.535898 41.596405 25.308275 - 20 6 0 39.212392 39.925802 25.313690 - 21 6 0 38.448603 40.906073 26.163276 - 22 6 0 40.651987 39.873551 23.419689 - 23 6 0 36.519207 42.307325 26.022120 - 24 1 0 38.574123 39.098682 24.988992 - 25 1 0 40.055904 39.524221 25.879515 - 26 1 0 37.897088 40.368897 26.937835 - 27 1 0 39.113993 41.632462 26.638549 - 28 1 0 41.540880 39.712786 24.032197 - 29 1 0 40.227899 38.909542 23.127404 - 30 1 0 40.908678 40.451475 22.536251 - 31 1 0 36.970697 43.061980 26.670989 - 32 1 0 35.880264 42.788197 25.286926 - 33 1 0 35.937575 41.606613 26.621694 - 34 8 0 37.140484 40.783549 22.392719 - 35 8 0 39.203680 42.163372 21.533271 - 36 6 0 37.741657 40.335388 21.166264 - 37 6 0 38.442130 41.516742 20.522848 - 38 6 0 36.187651 39.861170 22.929321 - 39 6 0 40.040693 43.186876 21.019761 - 40 1 0 38.438165 39.522632 21.393549 - 41 1 0 36.971139 39.959052 20.490962 - 42 1 0 39.090244 41.173586 19.713971 - 43 1 0 37.732915 42.250980 20.109610 - 44 1 0 35.355426 39.754162 22.233456 - 45 1 0 36.655356 38.889890 23.100531 - 46 1 0 35.836018 40.272090 23.871338 - 47 1 0 40.768319 42.754770 20.331565 - 48 1 0 39.420587 43.916003 20.506313 - 49 1 0 40.553196 43.641373 21.864621 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.091256 0.000000 - 3 O 2.082146 2.640634 0.000000 - 4 C 2.956404 1.429810 2.366045 0.000000 - 5 C 2.946234 2.388192 1.426626 1.506564 0.000000 - 6 C 3.164598 1.431407 4.028366 2.380973 3.688609 - 7 C 3.169278 4.057260 1.429762 3.661782 2.384900 - 8 H 3.353966 2.073084 2.726902 1.115984 2.168507 - 9 H 3.894476 2.069387 3.310895 1.092211 2.140034 - 10 H 3.898631 3.324098 2.068938 2.135569 1.092045 - 11 H 3.308626 2.767223 2.066130 2.167943 1.094663 - 12 H 3.577106 2.047505 4.300010 2.620583 4.027382 - 13 H 3.184746 2.049091 4.539984 3.304138 4.433926 - 14 H 4.032976 2.070734 4.624697 2.628866 3.969143 - 15 H 3.153323 4.527347 2.034716 4.389424 3.296370 - 16 H 4.005064 4.605633 2.067606 3.911607 2.659555 - 17 H 3.663098 4.455054 2.080578 4.078004 2.647609 - 18 O 2.103325 4.167427 3.045863 4.842134 4.320263 - 19 O 2.098328 3.047306 3.125985 3.925676 3.602560 - 20 C 2.985782 4.852289 3.943813 5.625672 5.021286 - 21 C 2.967200 4.328529 3.609511 5.011452 4.329244 - 22 C 3.189284 5.257258 4.013265 5.879884 5.398230 - 23 C 3.175653 3.229368 3.830062 3.985502 3.776602 - 24 H 3.377416 5.189245 4.753910 6.169311 5.782344 - 25 H 3.923529 5.813581 4.531351 6.450809 5.664071 - 26 H 3.923193 5.106982 4.644634 5.856020 5.222857 - 27 H 3.311527 4.526115 3.269025 4.899464 3.926287 - 28 H 4.013840 6.058646 4.429199 6.532434 5.832259 - 29 H 3.704920 5.753050 4.908555 6.565874 6.239433 - 30 H 3.163006 5.076196 3.834119 5.584945 5.221750 - 31 H 3.643412 3.558042 3.679706 3.925846 3.414846 - 32 H 3.168442 2.604426 3.951738 3.480032 3.679485 - 33 H 4.026501 4.204444 4.855474 5.047077 4.858128 - 34 O 2.081133 3.047689 4.137435 4.348919 4.829198 - 35 O 2.090102 3.105016 3.012354 3.652303 3.952275 - 36 C 2.947294 3.998279 4.806986 5.131656 5.654563 - 37 C 2.981362 3.712069 4.335380 4.520516 5.128481 - 38 C 3.162403 3.977215 5.218186 5.371422 5.819388 - 39 C 3.144488 3.699480 3.174553 3.723818 3.970560 - 40 H 3.292620 4.764317 5.085294 5.839081 6.128499 - 41 H 3.904178 4.629854 5.795208 5.828012 6.524422 - 42 H 3.912557 4.747974 5.083782 5.427902 5.966408 - 43 H 3.399589 3.466163 4.625288 4.230263 5.132302 - 44 H 4.001308 4.435437 6.040459 5.856678 6.521051 - 45 H 3.649648 4.857643 5.680150 6.196661 6.464758 - 46 H 3.146574 3.739435 5.040228 5.113560 5.477385 - 47 H 3.989210 4.755530 4.081949 4.810275 4.985681 - 48 H 3.615485 3.553467 3.623563 3.458313 4.057431 - 49 H 3.111291 3.709560 2.467219 3.442369 3.314916 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456137 0.000000 - 8 H 2.680389 3.944149 0.000000 - 9 H 2.584765 4.500307 1.803595 0.000000 - 10 H 4.500457 2.543984 2.419095 2.551900 0.000000 - 11 H 4.044929 2.747572 3.088169 2.432508 1.777750 - 12 H 1.079126 5.710397 2.446640 2.912532 4.670695 - 13 H 1.086996 5.933833 3.646885 3.577829 5.349964 - 14 H 1.090511 6.021691 3.069573 2.355741 4.700755 - 15 H 5.876226 1.086849 4.580122 5.328117 3.557268 - 16 H 5.942954 1.090832 3.978576 4.686951 2.354982 - 17 H 5.885953 1.092465 4.586424 4.747016 2.835327 - 18 O 5.241052 3.236674 5.191095 5.798187 5.102300 - 19 O 4.056377 3.841647 4.754082 4.506406 4.640985 - 20 C 5.893396 4.019749 6.183393 6.443803 5.872019 - 21 C 5.438060 3.798721 5.789255 5.647185 5.228994 - 22 C 6.220499 3.986804 6.013231 6.908265 6.043492 - 23 C 4.059468 4.607874 5.001009 4.219515 4.790828 - 24 H 6.019563 5.012454 6.713360 6.961022 6.705969 - 25 H 6.923926 4.264235 6.981918 7.279767 6.400306 - 26 H 6.094243 4.809864 6.709548 6.374449 6.129723 - 27 H 5.791902 3.141460 5.684030 5.510424 4.679203 - 28 H 7.132081 4.038311 6.687333 7.550066 6.366762 - 29 H 6.544546 5.020767 6.712746 7.568600 6.966990 - 30 H 5.978414 3.901002 5.521878 6.659655 5.767704 - 31 H 4.556216 4.261928 4.996180 4.057230 4.297588 - 32 H 3.165943 4.988589 4.485958 3.577491 4.711517 - 33 H 4.857636 5.531939 6.058173 5.221584 5.856882 - 34 O 3.242819 5.212798 4.608437 5.115962 5.804514 - 35 O 3.708567 3.935896 3.361514 4.690255 4.564605 - 36 C 4.055870 5.778242 5.095111 5.988771 6.502514 - 37 C 3.806527 5.334219 4.182461 5.437014 5.796688 - 38 C 4.000615 6.222606 5.798709 5.984872 6.864456 - 39 C 4.313405 3.914720 3.078082 4.741692 4.251269 - 40 H 5.024955 5.829080 5.828885 6.763420 6.955390 - 41 H 4.362482 6.832578 5.761925 6.583619 7.383562 - 42 H 4.829152 5.918239 4.953180 6.365887 6.527555 - 43 H 3.207811 5.788195 3.793591 5.011308 5.768534 - 44 H 4.095838 7.142713 6.208625 6.373870 7.551867 - 45 H 5.028221 6.497219 6.604385 6.886517 7.492247 - 46 H 3.872090 6.038224 5.731873 5.606141 6.560810 - 47 H 5.292225 4.587879 4.119739 5.820013 5.189538 - 48 H 3.890296 4.555611 2.594369 4.343332 4.277061 - 49 H 4.610815 2.986240 2.894115 4.475148 3.444823 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.612796 0.000000 - 13 H 4.686038 1.782405 0.000000 - 14 H 4.152656 1.772383 1.786521 0.000000 - 15 H 3.677491 6.090895 6.206366 6.578333 0.000000 - 16 H 3.195155 6.052138 6.554280 6.459840 1.784295 - 17 H 2.561643 6.299763 6.331531 6.325647 1.784124 - 18 O 4.518900 5.623074 5.097604 6.100873 2.596679 - 19 O 3.272927 4.873116 3.879469 4.564018 3.938034 - 20 C 4.912028 6.472670 5.618004 6.629133 3.490161 - 21 C 3.931168 6.189607 5.266292 5.968134 3.671323 - 22 C 5.752979 6.418477 6.043276 7.175479 3.071328 - 23 C 3.129911 5.042998 3.953557 4.221241 4.966663 - 24 H 5.683050 6.613441 5.551353 6.780783 4.474568 - 25 H 5.526322 7.473740 6.694016 7.650056 3.599652 - 26 H 4.676156 6.935993 5.816051 6.525944 4.702508 - 27 H 3.447697 6.502446 5.813589 6.255657 3.147860 - 28 H 6.123924 7.350461 7.018089 8.044158 3.005394 - 29 H 6.552385 6.757922 6.191844 7.525771 4.144625 - 30 H 5.771576 5.998830 5.902756 6.980783 3.020437 - 31 H 2.534517 5.493550 4.677726 4.599954 4.789645 - 32 H 3.171776 4.207140 3.075540 3.209444 5.425326 - 33 H 4.160148 5.879008 4.572093 4.966404 5.796087 - 34 O 5.137425 3.597162 2.612547 4.208471 5.019553 - 35 O 4.739032 3.490871 3.816444 4.749715 3.699978 - 36 C 6.160274 4.043390 3.505285 5.107825 5.416321 - 37 C 5.863277 3.450363 3.636096 4.889326 5.060912 - 38 C 5.905140 4.552066 3.112667 4.771305 6.016762 - 39 C 4.953683 3.848237 4.705259 5.245527 3.791834 - 40 H 6.599579 5.060256 4.488252 6.074702 5.278353 - 41 H 7.010722 4.289558 3.653746 5.349861 6.503120 - 42 H 6.767762 4.350023 4.677161 5.897447 5.521650 - 43 H 5.894331 2.635450 3.126866 4.234441 5.700159 - 44 H 6.645990 4.560436 3.068184 4.798057 6.979310 - 45 H 6.534782 5.532518 4.182953 5.830897 6.125135 - 46 H 5.374539 4.639942 3.044922 4.465128 5.962800 - 47 H 5.964254 4.757244 5.592467 6.254078 4.269454 - 48 H 5.083306 3.213060 4.414066 4.741360 4.635526 - 49 H 4.313072 4.295996 5.123475 5.441200 2.965729 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786367 0.000000 - 18 O 4.200361 3.589755 0.000000 - 19 O 4.869543 3.720573 2.625604 0.000000 - 20 C 5.075940 3.993430 1.430857 2.366765 0.000000 - 21 C 4.884599 3.471716 2.372071 1.428501 1.505357 - 22 C 4.760937 4.505586 1.429468 4.030509 2.379581 - 23 C 5.541258 4.285154 4.042027 1.431308 3.664255 - 24 H 6.061863 5.041707 2.064851 2.723688 1.094050 - 25 H 5.263638 4.134227 2.074430 3.312204 1.092217 - 26 H 5.883006 4.348953 3.315034 2.071883 2.136400 - 27 H 4.183633 2.584146 2.735215 2.064295 2.162780 - 28 H 4.749849 4.442541 2.068874 4.606112 2.666356 - 29 H 5.828223 5.489667 2.075213 4.384325 2.616083 - 30 H 4.493405 4.646445 2.038935 4.513383 3.296648 - 31 H 5.115414 3.745071 4.429678 2.079508 4.086939 - 32 H 5.826894 4.830492 4.522016 2.040084 4.392845 - 33 H 6.506424 5.124706 4.592467 2.068770 3.906459 - 34 O 6.027391 5.694593 3.105986 3.052467 3.682472 - 35 O 4.382899 4.826198 3.082525 4.165766 4.392991 - 36 C 6.467228 6.444485 3.584083 4.334599 4.419498 - 37 C 5.801010 6.178977 3.947542 4.871131 5.106521 - 38 C 7.137567 6.520353 3.789933 3.238554 3.852071 - 39 C 3.995985 4.948582 4.067613 5.214877 5.455136 - 40 H 6.558443 6.475829 3.231421 4.521029 4.016153 - 41 H 7.506728 7.484199 4.615410 5.119217 5.318179 - 42 H 6.285437 6.837602 4.520312 5.821598 5.738357 - 43 H 6.176122 6.619205 4.783179 5.243415 5.888782 - 44 H 8.005562 7.483651 4.822643 4.195573 4.938977 - 45 H 7.453979 6.772495 3.653048 3.602042 3.536894 - 46 H 6.998870 6.170373 3.880287 2.590017 3.687844 - 47 H 4.592465 5.655813 4.511933 6.046321 5.936795 - 48 H 4.547227 5.545362 4.924282 5.656096 6.251074 - 49 H 2.937121 4.053362 3.886953 5.014453 5.243978 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667189 0.000000 - 23 C 2.388723 5.456719 0.000000 - 24 H 2.159019 2.716736 3.947838 0.000000 - 25 H 2.138563 2.555013 4.502691 1.780391 0.000000 - 26 H 1.092094 4.495798 2.548449 2.422770 2.548334 - 27 H 1.093740 3.977468 2.751061 3.071243 2.430639 - 28 H 3.940508 1.091394 5.992380 3.177141 2.377665 - 29 H 4.045807 1.092975 5.803336 2.497251 2.825160 - 30 H 4.406125 1.086439 5.904483 3.646387 3.572735 - 31 H 2.662689 5.855675 1.092876 4.594325 4.760323 - 32 H 3.302535 5.895004 1.086276 4.578008 5.332979 - 33 H 2.646916 5.956679 1.090313 3.988335 4.674165 - 34 O 3.992904 3.770068 3.985026 3.410971 4.716283 - 35 O 4.856737 3.301431 5.232293 4.661618 5.155700 - 36 C 5.078935 3.709615 5.381659 4.103132 5.313047 - 37 C 5.673393 3.996903 5.879171 5.080441 5.938711 - 38 C 4.081935 4.491204 3.957147 3.243282 4.876532 - 39 C 5.847440 4.136600 6.180458 5.883787 6.085432 - 40 H 4.966318 3.021490 5.732416 3.622904 4.768750 - 41 H 5.937583 4.704615 6.025972 4.852017 6.224256 - 42 H 6.486663 4.226284 6.905675 5.691876 6.454986 - 43 H 6.242423 5.012960 6.036061 5.869666 6.791413 - 44 H 5.132069 5.429085 4.714553 4.287498 5.953244 - 45 H 4.081805 4.128257 4.498120 2.700286 4.437212 - 46 H 3.532777 4.853491 3.038880 3.181706 4.732813 - 47 H 6.542752 4.225099 7.116008 6.314515 6.459391 - 48 H 6.481177 5.132789 6.436612 6.634568 6.968692 - 49 H 5.512678 4.077313 5.944540 5.857855 5.772141 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779614 0.000000 - 28 H 4.706425 4.045738 0.000000 - 29 H 4.699126 4.580744 1.785433 0.000000 - 30 H 5.333896 4.630817 1.784151 1.786192 0.000000 - 31 H 2.860437 2.576489 6.250351 6.356816 6.278415 - 32 H 3.556133 3.690475 6.563159 6.213648 6.189623 - 33 H 2.339140 3.176568 6.456709 6.155578 6.537359 - 34 O 4.626280 4.758409 4.816420 3.685619 3.785520 - 35 O 5.842657 5.133593 4.208623 3.765328 2.616024 - 36 C 5.773761 5.788921 4.799510 3.472824 3.452588 - 37 C 6.539624 6.153583 5.017174 4.095140 3.357446 - 38 C 4.387271 5.045723 5.467669 4.155530 4.773999 - 39 C 6.896350 5.903029 4.836800 4.772085 3.245853 - 40 H 5.634540 5.693694 4.077434 2.566180 2.876101 - 41 H 6.525912 6.721975 5.786495 4.319582 4.464293 - 42 H 7.365824 6.939806 5.175580 4.251080 3.434154 - 43 H 7.084761 6.702013 6.027413 5.147546 4.383181 - 44 H 5.382298 6.087666 6.441818 5.025288 5.605046 - 45 H 4.295842 5.107265 5.041180 3.572698 4.565929 - 46 H 3.696050 4.500354 5.734469 4.658175 5.248478 - 47 H 7.588093 6.616223 4.852339 4.784825 3.191474 - 48 H 7.501166 6.550792 5.881712 5.708461 4.282291 - 49 H 6.595568 5.375632 4.594312 4.908224 3.279162 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783152 0.000000 - 33 H 1.785460 1.783544 0.000000 - 34 O 4.850120 3.739412 4.473104 0.000000 - 35 O 5.673611 5.052270 6.072025 2.626660 0.000000 - 36 C 6.191177 5.144017 5.884933 1.437514 2.369331 - 37 C 6.507881 5.556635 6.593694 2.393381 1.420930 - 38 C 4.985823 3.770978 4.091788 1.430600 4.042960 - 39 C 6.432484 5.973007 7.121409 4.009016 1.418395 - 40 H 6.521643 5.689038 6.158688 2.066937 2.753007 - 41 H 6.915265 5.674094 6.431842 2.079700 3.306006 - 42 H 7.513894 6.630895 7.605490 3.336073 2.074222 - 43 H 6.655102 5.524990 6.785698 2.777933 2.048813 - 44 H 5.765628 4.336416 4.798657 2.066745 4.593867 - 45 H 5.500358 4.536285 4.504928 2.079012 4.434630 - 46 H 4.112059 2.887324 3.058713 2.037041 4.514937 - 47 H 7.396255 6.960589 8.013743 4.614678 2.059597 - 48 H 6.688388 6.054758 7.406926 4.309254 2.042892 - 49 H 6.022555 5.854603 6.933539 4.482483 2.028663 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516656 0.000000 - 38 C 2.397537 3.689811 0.000000 - 39 C 3.665790 2.364672 5.436237 0.000000 - 40 H 1.094237 2.175916 2.745544 4.016777 0.000000 - 41 H 1.091494 2.142716 2.563011 4.485604 1.776877 - 42 H 2.151841 1.091829 4.526141 2.581042 2.443734 - 43 H 2.187712 1.101298 4.006220 2.651437 3.096733 - 44 H 2.677838 3.944694 1.090081 5.933659 3.203487 - 45 H 2.647810 4.091132 1.091533 5.852708 2.548050 - 46 H 3.309515 4.421919 1.086231 5.857197 3.670462 - 47 H 3.963687 2.642055 6.008641 1.090765 4.123608 - 48 H 4.009383 2.591159 5.724030 1.086179 4.588470 - 49 H 4.395679 3.281922 5.872096 1.087665 4.653955 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563087 0.000000 - 43 H 2.445130 1.777540 0.000000 - 44 H 2.385118 4.723498 4.049354 0.000000 - 45 H 2.837724 4.755285 4.626409 1.785666 0.000000 - 46 H 3.579585 5.355967 4.654548 1.783782 1.782115 - 47 H 4.718053 2.386944 3.084922 6.474584 6.286567 - 48 H 4.653761 2.873637 2.403729 6.068730 6.295894 - 49 H 5.317665 3.585456 3.601006 6.501020 6.268749 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559061 0.000000 - 48 H 6.119692 1.787562 0.000000 - 49 H 6.134391 1.783984 1.789755 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3669552 0.3646007 0.3196225 - Leave Link 202 at Thu May 19 02:35:48 2022, MaxMem= 6039797760 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.5392858720 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2879 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.79D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 197 - GePol: Fraction of low-weight points (<1% of avg) = 6.84% - GePol: Cavity surface area = 367.365 Ang**2 - GePol: Cavity volume = 455.109 Ang**3 - Leave Link 301 at Thu May 19 02:35:48 2022, MaxMem= 6039797760 cpu: 1.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51028 LenP2D= 108411. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 02:35:50 2022, MaxMem= 6039797760 cpu: 38.0 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 02:35:50 2022, MaxMem= 6039797760 cpu: 5.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.001485 -0.001373 -0.000283 - Rot= 1.000000 0.000006 0.000007 -0.000005 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.003427 0.002676 0.001579 - Rot= 1.000000 -0.000007 -0.000017 0.000013 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.93D-01 - Max alpha theta= 0.577 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 02:35:51 2022, MaxMem= 6039797760 cpu: 36.9 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24865923. - Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 451. - Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-14 for 692 451. - Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 451. - Iteration 1 A^-1*A deviation from orthogonality is 1.33D-10 for 2618 2176. - Iteration 2 A*A^-1 deviation from unit magnitude is 1.50D-13 for 692. - Iteration 2 A*A^-1 deviation from orthogonality is 1.79D-13 for 618 451. - Iteration 2 A^-1*A deviation from unit magnitude is 6.44D-15 for 451. - Iteration 2 A^-1*A deviation from orthogonality is 4.36D-15 for 618 451. - E= -1126.63907771961 - DIIS: error= 3.78D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -1126.63907771961 IErMin= 1 ErrMin= 3.78D-04 - ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 17.440 Goal= None Shift= 0.000 - RMSDP=8.61D-05 MaxDP=4.47D-03 OVMax= 3.56D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.61D-05 CP: 1.00D+00 - E= -1126.63934680348 Delta-E= -0.000269083869 Rises=F Damp=F - DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -1126.63934680348 IErMin= 2 ErrMin= 2.06D-04 - ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 1.65D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 - Coeff-Com: 0.246D+00 0.754D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.245D+00 0.755D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.12D-05 MaxDP=5.07D-04 DE=-2.69D-04 OVMax= 9.33D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.10D-05 CP: 1.00D+00 1.03D+00 - E= -1126.63937448198 Delta-E= -0.000027678505 Rises=F Damp=F - DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -1126.63937448198 IErMin= 3 ErrMin= 5.96D-05 - ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 3.07D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.181D-01 0.223D+00 0.759D+00 - Coeff: 0.181D-01 0.223D+00 0.759D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=5.56D-06 MaxDP=2.61D-04 DE=-2.77D-05 OVMax= 4.22D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.53D-06 CP: 1.00D+00 1.07D+00 1.18D+00 - E= -1126.63937821289 Delta-E= -0.000003730906 Rises=F Damp=F - DIIS: error= 3.24D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -1126.63937821289 IErMin= 4 ErrMin= 3.24D-05 - ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 4.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.254D-01-0.111D-01 0.328D+00 0.709D+00 - Coeff: -0.254D-01-0.111D-01 0.328D+00 0.709D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.54D-06 MaxDP=1.62D-04 DE=-3.73D-06 OVMax= 2.23D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 1.00D+00 1.09D+00 1.32D+00 1.23D+00 - E= -1126.63937921578 Delta-E= -0.000001002889 Rises=F Damp=F - DIIS: error= 5.69D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -1126.63937921578 IErMin= 5 ErrMin= 5.69D-06 - ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 1.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.415D-02-0.193D-01-0.400D-01 0.923D-01 0.971D+00 - Coeff: -0.415D-02-0.193D-01-0.400D-01 0.923D-01 0.971D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.23D-06 MaxDP=8.84D-05 DE=-1.00D-06 OVMax= 1.16D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.98D-07 CP: 1.00D+00 1.09D+00 1.38D+00 1.43D+00 1.40D+00 - E= -1126.63937929815 Delta-E= -0.000000082375 Rises=F Damp=F - DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -1126.63937929815 IErMin= 6 ErrMin= 1.58D-06 - ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 4.63D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.768D-03-0.416D-02-0.362D-01-0.309D-01 0.262D+00 0.809D+00 - Coeff: 0.768D-03-0.416D-02-0.362D-01-0.309D-01 0.262D+00 0.809D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=3.53D-07 MaxDP=2.97D-05 DE=-8.24D-08 OVMax= 3.02D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.07D-07 CP: 1.00D+00 1.09D+00 1.40D+00 1.49D+00 1.55D+00 - CP: 1.28D+00 - E= -1126.63937930624 Delta-E= -0.000000008088 Rises=F Damp=F - DIIS: error= 4.61D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -1126.63937930624 IErMin= 7 ErrMin= 4.61D-07 - ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 5.70D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.406D-03 0.463D-03-0.202D-02-0.108D-01-0.418D-01 0.136D+00 - Coeff-Com: 0.918D+00 - Coeff: 0.406D-03 0.463D-03-0.202D-02-0.108D-01-0.418D-01 0.136D+00 - Coeff: 0.918D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=9.28D-06 DE=-8.09D-09 OVMax= 1.22D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 2.46D-08 CP: 1.00D+00 1.09D+00 1.40D+00 1.50D+00 1.61D+00 - CP: 1.44D+00 1.17D+00 - E= -1126.63937930687 Delta-E= -0.000000000630 Rises=F Damp=F - DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -1126.63937930687 IErMin= 8 ErrMin= 2.03D-07 - ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 3.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-03 0.421D-03 0.185D-02-0.179D-02-0.362D-01-0.890D-02 - Coeff-Com: 0.361D+00 0.684D+00 - Coeff: 0.101D-03 0.421D-03 0.185D-02-0.179D-02-0.362D-01-0.890D-02 - Coeff: 0.361D+00 0.684D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=2.62D-08 MaxDP=1.85D-06 DE=-6.30D-10 OVMax= 2.98D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.97D-09 CP: 1.00D+00 1.09D+00 1.40D+00 1.51D+00 1.62D+00 - CP: 1.48D+00 1.25D+00 1.05D+00 - E= -1126.63937930700 Delta-E= -0.000000000134 Rises=F Damp=F - DIIS: error= 6.37D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -1126.63937930700 IErMin= 9 ErrMin= 6.37D-08 - ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-12 BMatP= 7.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.162D-04 0.855D-04 0.920D-03 0.772D-03-0.807D-02-0.227D-01 - Coeff-Com: 0.743D-02 0.242D+00 0.779D+00 - Coeff: -0.162D-04 0.855D-04 0.920D-03 0.772D-03-0.807D-02-0.227D-01 - Coeff: 0.743D-02 0.242D+00 0.779D+00 - Gap= 0.493 Goal= None Shift= 0.000 - RMSDP=9.38D-09 MaxDP=6.17D-07 DE=-1.34D-10 OVMax= 1.30D-06 - - Error on total polarization charges = 0.02597 - SCF Done: E(RwB97X) = -1126.63937931 A.U. after 9 cycles - NFock= 9 Conv=0.94D-08 -V/T= 2.0042 - KE= 1.121923940478D+03 PE=-6.688767489763D+03 EE= 2.396664884105D+03 - Leave Link 502 at Thu May 19 02:42:08 2022, MaxMem= 6039797760 cpu: 10490.8 elap: 376.5 - (Enter /gpfs/software/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51028 LenP2D= 108411. - LDataN: DoStor=T MaxTD1= 7 Len= 274 - D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. - GePol: Maximum number of non-zero 1st derivatives = 199 - Leave Link 701 at Thu May 19 02:42:13 2022, MaxMem= 6039797760 cpu: 135.0 elap: 4.9 - (Enter /gpfs/software/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 19 02:42:13 2022, MaxMem= 6039797760 cpu: 0.6 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 19 02:45:28 2022, MaxMem= 6039797760 cpu: 5466.8 elap: 195.5 - (Enter /gpfs/software/gaussian/g16/l716.exe) - Dipole = 1.45075530D+02 1.59060108D+02 8.87114394D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 12 -0.000455370 -0.002022978 0.001288921 - 2 8 0.001515813 -0.001088748 0.004408808 - 3 8 -0.000423448 -0.001014097 0.001163384 - 4 6 0.003909909 0.004195898 -0.011402046 - 5 6 -0.001319195 0.000627942 -0.000391074 - 6 6 -0.000095584 0.000239471 0.006670654 - 7 6 0.001220601 -0.000951674 0.000608793 - 8 1 -0.005561857 -0.001731901 0.011145097 - 9 1 0.000640694 0.000698739 -0.001039644 - 10 1 -0.000574162 0.000442414 0.000030509 - 11 1 -0.000068413 -0.000256675 -0.000120453 - 12 1 0.008268722 0.046487448 0.055773289 - 13 1 0.000891041 -0.000234002 0.000107652 - 14 1 -0.000449998 -0.000322329 0.000521928 - 15 1 0.000668056 -0.000188735 0.000224874 - 16 1 -0.000010285 0.000146910 0.000017376 - 17 1 -0.000355938 0.000155836 -0.000115679 - 18 8 -0.000351149 0.000213922 0.000636570 - 19 8 -0.000889748 0.000520126 -0.001156952 - 20 6 0.000467368 0.000605153 0.000582747 - 21 6 -0.000388332 -0.000978032 0.000215241 - 22 6 0.000261340 -0.000757782 -0.000390893 - 23 6 0.000453591 0.000052679 0.000337109 - 24 1 -0.000125918 -0.000190751 -0.000044105 - 25 1 -0.000109015 -0.000026011 -0.000123541 - 26 1 0.000100105 0.000062731 0.000341469 - 27 1 0.000578937 0.000368544 0.000250559 - 28 1 0.000001154 0.000027411 -0.000300020 - 29 1 0.000427303 0.000078928 -0.000063154 - 30 1 0.000275711 0.000181053 -0.000553449 - 31 1 -0.000132557 -0.000218105 0.000034738 - 32 1 -0.000271827 0.000226414 -0.000396254 - 33 1 0.000040281 -0.000138927 0.000100684 - 34 8 0.003221313 0.000773866 -0.004599779 - 35 8 0.000285794 -0.006057064 0.006969977 - 36 6 -0.001797893 0.003281023 -0.000989577 - 37 6 -0.007653387 -0.001316109 0.000535240 - 38 6 0.000016829 -0.000181337 -0.000413504 - 39 6 0.005459484 0.001238129 0.000383669 - 40 1 0.000429761 0.000832920 -0.000616315 - 41 1 -0.000492246 -0.000295259 0.000358747 - 42 1 0.000715017 -0.000873499 0.000457719 - 43 1 0.042866608 0.007496797 -0.075885130 - 44 1 -0.000520568 -0.000241298 -0.000157212 - 45 1 0.000196435 -0.000448986 -0.000050392 - 46 1 -0.000250711 0.000299076 0.000611287 - 47 1 0.000005033 0.000889237 -0.000845854 - 48 1 -0.050733240 -0.051416004 0.007764503 - 49 1 0.000113944 0.000807637 -0.001886517 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.075885130 RMS 0.011344878 - Leave Link 716 at Thu May 19 02:45:29 2022, MaxMem= 6039797760 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.112645792 RMS 0.018135993 - Search for a local minimum. - Step number 49 out of a maximum of 294 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .18136D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 5 4 9 12 - 11 13 14 17 18 - 19 16 21 20 24 - 23 25 26 22 28 - 27 29 32 31 33 - 34 35 36 30 38 - 39 40 41 42 43 - 44 45 46 47 48 - 49 37 - ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 - ITU= 0 0 0 0 0 0 -1 1 0 0 -1 -1 -1 0 -1 0 -1 -1 1 0 - ITU= 0 0 0 -1 0 0 0 0 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.78835. - Iteration 1 RMS(Cart)= 0.00119020 RMS(Int)= 0.00000046 - Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 7.55D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 3.95190 0.04210 -0.00075 0.00000 -0.00075 3.95115 - R2 3.93469 0.01162 -0.00014 0.00000 -0.00014 3.93455 - R3 3.97471 0.00330 -0.00003 0.00000 -0.00003 3.97467 - R4 3.96527 -0.00261 0.00003 0.00000 0.00003 3.96529 - R5 3.93277 0.02416 -0.00030 0.00000 -0.00030 3.93247 - R6 3.94972 0.02926 -0.00046 0.00000 -0.00046 3.94926 - R7 2.70195 -0.00536 0.00007 0.00000 0.00007 2.70201 - R8 2.70497 -0.04057 0.00044 0.00000 0.00044 2.70541 - R9 2.69593 -0.00874 0.00017 0.00000 0.00017 2.69610 - R10 2.70186 -0.00067 0.00003 0.00000 0.00003 2.70189 - R11 2.84699 -0.02659 0.00037 0.00000 0.00037 2.84736 - R12 2.10890 -0.01201 -0.00000 0.00000 -0.00000 2.10890 - R13 2.06398 -0.00012 -0.00000 0.00000 -0.00000 2.06398 - R14 2.06367 -0.00021 0.00000 0.00000 0.00000 2.06367 - R15 2.06861 -0.00037 0.00000 0.00000 0.00000 2.06862 - R16 2.03925 -0.03345 0.00057 0.00000 0.00057 2.03982 - R17 2.05413 0.00084 -0.00001 0.00000 -0.00001 2.05411 - R18 2.06077 -0.00056 0.00001 0.00000 0.00001 2.06078 - R19 2.05385 -0.00078 0.00001 0.00000 0.00001 2.05386 - R20 2.06137 0.00049 -0.00000 0.00000 -0.00000 2.06137 - R21 2.06446 0.00012 -0.00000 0.00000 -0.00000 2.06446 - R22 2.70393 0.00407 -0.00004 0.00000 -0.00004 2.70389 - R23 2.70130 -0.00030 0.00002 0.00000 0.00002 2.70132 - R24 2.69948 -0.00085 0.00002 0.00000 0.00002 2.69949 - R25 2.70478 0.00116 -0.00001 0.00000 -0.00001 2.70477 - R26 2.84471 -0.00179 0.00002 0.00000 0.00002 2.84474 - R27 2.06745 -0.00069 0.00001 0.00000 0.00001 2.06746 - R28 2.06399 0.00015 -0.00000 0.00000 -0.00000 2.06399 - R29 2.06376 0.00013 0.00000 0.00000 0.00000 2.06376 - R30 2.06687 0.00126 -0.00001 0.00000 -0.00001 2.06686 - R31 2.06244 0.00082 -0.00001 0.00000 -0.00001 2.06242 - R32 2.06542 -0.00125 0.00001 0.00000 0.00001 2.06544 - R33 2.05307 0.00019 0.00000 0.00000 0.00000 2.05308 - R34 2.06524 -0.00048 0.00001 0.00000 0.00001 2.06524 - R35 2.05276 0.00124 -0.00001 0.00000 -0.00001 2.05276 - R36 2.06039 0.00002 -0.00000 0.00000 -0.00000 2.06039 - R37 2.71651 0.02485 -0.00036 0.00000 -0.00036 2.71614 - R38 2.70344 0.00110 -0.00000 0.00000 -0.00000 2.70344 - R39 2.68517 0.00208 0.00000 0.00000 0.00000 2.68517 - R40 2.68038 -0.06392 0.00085 0.00000 0.00085 2.68122 - R41 2.86606 0.00134 -0.00003 0.00000 -0.00003 2.86603 - R42 2.06781 0.00078 -0.00001 0.00000 -0.00001 2.06779 - R43 2.06263 -0.00036 0.00001 0.00000 0.00001 2.06263 - R44 2.06326 0.00091 -0.00001 0.00000 -0.00001 2.06325 - R45 2.08115 0.00480 0.00005 0.00000 0.00005 2.08120 - R46 2.05996 -0.00007 0.00001 0.00000 0.00001 2.05996 - R47 2.06270 0.00144 -0.00001 0.00000 -0.00001 2.06269 - R48 2.05268 0.00042 0.00001 0.00000 0.00001 2.05268 - R49 2.06125 0.00040 -0.00000 0.00000 -0.00000 2.06125 - R50 2.05258 -0.00950 0.00019 0.00000 0.00019 2.05277 - R51 2.05539 -0.00109 -0.00000 0.00000 -0.00000 2.05539 - A1 1.37014 -0.01714 0.00022 0.00000 0.00022 1.37036 - A2 1.62891 -0.03225 0.00048 0.00000 0.00048 1.62939 - A3 1.63793 0.04005 -0.00059 0.00000 -0.00059 1.63734 - A4 1.67385 0.05300 -0.00084 0.00000 -0.00084 1.67300 - A5 1.62997 -0.01252 0.00018 0.00000 0.00018 1.63014 - A6 1.68935 -0.00936 0.00012 0.00000 0.00012 1.68947 - A7 1.61337 0.02862 -0.00037 0.00000 -0.00037 1.61299 - A8 1.35000 0.00191 -0.00002 0.00000 -0.00002 1.34998 - A9 1.67287 -0.00463 0.00012 0.00000 0.00012 1.67299 - A10 1.65157 -0.01621 0.00030 0.00000 0.00030 1.65187 - A11 1.63765 0.00945 -0.00010 0.00000 -0.00010 1.63755 - A12 1.36235 -0.02893 0.00035 0.00000 0.00035 1.36270 - A13 1.96967 0.00621 -0.00000 0.00000 -0.00000 1.96967 - A14 2.21436 0.07650 -0.00125 0.00000 -0.00125 2.21311 - A15 1.96596 -0.07651 0.00114 0.00000 0.00114 1.96710 - A16 1.97010 0.01051 -0.00016 0.00000 -0.00016 1.96995 - A17 2.23384 0.00711 -0.00010 0.00000 -0.00010 2.23374 - A18 1.97603 -0.01969 0.00029 0.00000 0.00029 1.97632 - A19 1.89916 -0.00342 0.00000 0.00000 0.00000 1.89916 - A20 1.89213 -0.00424 0.00008 0.00000 0.00008 1.89221 - A21 1.91198 0.00567 -0.00006 0.00000 -0.00006 1.91192 - A22 1.93166 0.01179 -0.00017 0.00000 -0.00017 1.93149 - A23 1.91712 -0.00811 0.00015 0.00000 0.00015 1.91726 - A24 1.91151 -0.00161 0.00000 0.00000 0.00000 1.91152 - A25 1.87637 0.01327 -0.00021 0.00000 -0.00021 1.87615 - A26 1.91542 0.00221 -0.00001 0.00000 -0.00001 1.91541 - A27 1.90867 -0.00829 0.00012 0.00000 0.00012 1.90880 - A28 1.91113 0.00037 -0.00002 0.00000 -0.00002 1.91110 - A29 1.95358 -0.00961 0.00016 0.00000 0.00016 1.95374 - A30 1.89850 0.00222 -0.00003 0.00000 -0.00003 1.89847 - A31 1.89320 -0.04566 0.00048 0.00000 0.00048 1.89368 - A32 1.88721 0.01533 -0.00022 0.00000 -0.00022 1.88698 - A33 1.91375 0.00062 0.00004 0.00000 0.00004 1.91379 - A34 1.93283 0.03370 -0.00046 0.00000 -0.00046 1.93237 - A35 1.91202 -0.00586 0.00017 0.00000 0.00017 1.91219 - A36 1.92437 0.00115 -0.00001 0.00000 -0.00001 1.92436 - A37 1.86951 0.00226 -0.00001 0.00000 -0.00001 1.86949 - A38 1.91101 -0.00172 0.00002 0.00000 0.00002 1.91103 - A39 1.92759 -0.00216 0.00002 0.00000 0.00002 1.92761 - A40 1.92057 0.00048 -0.00001 0.00000 -0.00001 1.92056 - A41 1.91815 0.00078 -0.00001 0.00000 -0.00001 1.91814 - A42 1.91653 0.00037 -0.00000 0.00000 -0.00000 1.91653 - A43 1.98883 -0.00323 0.00004 0.00000 0.00004 1.98887 - A44 2.23445 0.00601 -0.00008 0.00000 -0.00008 2.23437 - A45 1.96514 -0.00203 0.00003 0.00000 0.00003 1.96517 - A46 1.97554 -0.00004 0.00000 0.00000 0.00000 1.97554 - A47 2.22037 -0.00126 0.00001 0.00000 0.00001 2.22038 - A48 1.97726 0.00036 -0.00000 0.00000 -0.00000 1.97726 - A49 1.88058 0.00095 -0.00001 0.00000 -0.00001 1.88057 - A50 1.90241 -0.00009 0.00000 0.00000 0.00000 1.90241 - A51 1.91780 0.00023 -0.00000 0.00000 -0.00000 1.91780 - A52 1.94314 -0.00021 0.00000 0.00000 0.00000 1.94314 - A53 1.91654 -0.00133 0.00002 0.00000 0.00002 1.91656 - A54 1.90322 0.00046 -0.00001 0.00000 -0.00001 1.90322 - A55 1.87661 0.00280 -0.00004 0.00000 -0.00004 1.87658 - A56 1.91723 -0.00059 0.00001 0.00000 0.00001 1.91724 - A57 1.90481 -0.00193 0.00002 0.00000 0.00002 1.90483 - A58 1.91368 0.00224 -0.00002 0.00000 -0.00002 1.91366 - A59 1.94878 -0.00247 0.00003 0.00000 0.00003 1.94881 - A60 1.90255 -0.00004 -0.00000 0.00000 -0.00000 1.90255 - A61 1.91255 -0.00219 0.00003 0.00000 0.00003 1.91258 - A62 1.91980 0.00134 -0.00001 0.00000 -0.00001 1.91978 - A63 1.87607 0.00028 -0.00000 0.00000 -0.00000 1.87607 - A64 1.91365 0.00010 -0.00000 0.00000 -0.00000 1.91365 - A65 1.92014 -0.00020 0.00000 0.00000 0.00000 1.92014 - A66 1.92133 0.00066 -0.00001 0.00000 -0.00001 1.92132 - A67 1.92372 0.00148 -0.00002 0.00000 -0.00002 1.92370 - A68 1.87563 -0.00095 0.00001 0.00000 0.00001 1.87565 - A69 1.91131 0.00032 -0.00000 0.00000 -0.00000 1.91131 - A70 1.91681 -0.00035 0.00000 0.00000 0.00000 1.91681 - A71 1.91523 -0.00018 0.00000 0.00000 0.00000 1.91523 - A72 1.92080 -0.00033 0.00001 0.00000 0.00001 1.92081 - A73 1.96336 0.00311 -0.00000 0.00000 -0.00000 1.96336 - A74 2.22491 -0.00327 -0.00000 0.00000 -0.00000 2.22491 - A75 1.97964 -0.00486 0.00008 0.00000 0.00008 1.97972 - A76 2.00540 0.05597 -0.00071 0.00000 -0.00071 2.00469 - A77 2.20378 0.02060 -0.00027 0.00000 -0.00027 2.20351 - A78 1.96840 -0.07545 0.00094 0.00000 0.00094 1.96934 - A79 1.88837 0.02833 -0.00042 0.00000 -0.00042 1.88795 - A80 1.89710 -0.02538 0.00035 0.00000 0.00035 1.89745 - A81 1.91785 0.00834 -0.00010 0.00000 -0.00010 1.91775 - A82 1.95270 -0.00457 0.00008 0.00000 0.00008 1.95278 - A83 1.90936 -0.01033 0.00014 0.00000 0.00014 1.90950 - A84 1.89838 0.00382 -0.00006 0.00000 -0.00006 1.89832 - A85 1.87583 -0.04973 0.00064 0.00000 0.00064 1.87648 - A86 1.93018 0.01804 -0.00023 0.00000 -0.00023 1.92995 - A87 1.88448 0.01184 -0.00019 0.00000 -0.00019 1.88430 - A88 1.92159 0.01191 -0.00016 0.00000 -0.00016 1.92142 - A89 1.96175 0.04321 -0.00051 0.00000 -0.00051 1.96123 - A90 1.89001 -0.03431 0.00044 0.00000 0.00044 1.89045 - A91 1.90958 0.00135 -0.00001 0.00000 -0.00001 1.90957 - A92 1.92534 -0.00120 0.00002 0.00000 0.00002 1.92536 - A93 1.87234 0.00035 -0.00001 0.00000 -0.00001 1.87233 - A94 1.91761 -0.00041 0.00000 0.00000 0.00000 1.91762 - A95 1.92154 0.00023 -0.00001 0.00000 -0.00001 1.92154 - A96 1.91697 -0.00029 0.00000 0.00000 0.00000 1.91697 - A97 1.91369 0.01763 -0.00019 0.00000 -0.00019 1.91350 - A98 1.89508 -0.11265 0.00132 0.00000 0.00132 1.89639 - A99 1.87378 0.02296 -0.00025 0.00000 -0.00025 1.87353 - A100 1.92679 0.02977 -0.00034 0.00000 -0.00034 1.92645 - A101 1.91909 0.00265 -0.00004 0.00000 -0.00004 1.91905 - A102 1.93445 0.03786 -0.00048 0.00000 -0.00048 1.93397 - A103 3.00011 -0.02966 0.00039 0.00000 0.00039 3.00050 - A104 3.00807 0.02291 -0.00038 0.00000 -0.00038 3.00770 - A105 3.30276 0.02075 -0.00036 0.00000 -0.00036 3.30239 - A106 2.96151 -0.03293 0.00050 0.00000 0.00050 2.96201 - A107 2.96127 -0.00593 0.00006 0.00000 0.00006 2.96133 - A108 3.27350 0.01321 -0.00016 0.00000 -0.00016 3.27335 - D1 0.18906 0.00629 -0.00008 0.00000 -0.00008 0.18898 - D2 2.75412 -0.00948 0.00012 0.00000 0.00012 2.75424 - D3 1.86914 0.00251 -0.00004 0.00000 -0.00004 1.86909 - D4 -1.84899 -0.01326 0.00015 0.00000 0.00015 -1.84883 - D5 -2.77221 0.01222 -0.00014 0.00000 -0.00014 -2.77236 - D6 -0.20715 -0.00354 0.00005 0.00000 0.00005 -0.20710 - D7 -1.40437 -0.01071 0.00011 0.00000 0.00011 -1.40426 - D8 1.16070 -0.02647 0.00031 0.00000 0.00031 1.16101 - D9 0.29651 -0.01365 0.00021 0.00000 0.00021 0.29672 - D10 2.92759 -0.02388 0.00036 0.00000 0.00036 2.92795 - D11 -2.66500 0.01928 -0.00029 0.00000 -0.00029 -2.66529 - D12 -0.03392 0.00904 -0.00013 0.00000 -0.00013 -0.03405 - D13 -1.30976 0.01952 -0.00029 0.00000 -0.00029 -1.31005 - D14 1.32132 0.00928 -0.00013 0.00000 -0.00013 1.32119 - D15 1.96386 0.03432 -0.00057 0.00000 -0.00057 1.96329 - D16 -1.68824 0.02409 -0.00042 0.00000 -0.00042 -1.68866 - D17 1.87774 -0.00621 0.00008 0.00000 0.00008 1.87781 - D18 -1.75657 -0.00532 0.00007 0.00000 0.00007 -1.75650 - D19 0.19860 0.00057 -0.00001 0.00000 -0.00001 0.19859 - D20 2.84748 0.00146 -0.00002 0.00000 -0.00002 2.84746 - D21 -1.41805 -0.01036 0.00012 0.00000 0.00012 -1.41793 - D22 1.23083 -0.00946 0.00011 0.00000 0.00011 1.23094 - D23 -2.78707 0.02049 -0.00027 0.00000 -0.00027 -2.78733 - D24 -0.13819 0.02138 -0.00027 0.00000 -0.00027 -0.13846 - D25 -2.68132 0.02876 -0.00039 0.00000 -0.00039 -2.68171 - D26 -0.06439 0.02683 -0.00037 0.00000 -0.00037 -0.06476 - D27 -1.30590 0.00761 -0.00011 0.00000 -0.00011 -1.30601 - D28 1.31103 0.00568 -0.00009 0.00000 -0.00009 1.31094 - D29 0.29921 -0.00302 0.00004 0.00000 0.00004 0.29925 - 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D48 2.79266 -0.01342 0.00011 0.00000 0.00011 2.79278 - D49 -0.60894 0.00109 -0.00004 0.00000 -0.00004 -0.60898 - D50 1.49302 0.01082 -0.00020 0.00000 -0.00020 1.49282 - D51 -2.70508 0.00965 -0.00018 0.00000 -0.00018 -2.70526 - D52 3.02476 -0.03379 0.00055 0.00000 0.00055 3.02531 - D53 -1.15646 -0.02405 0.00040 0.00000 0.00040 -1.15607 - D54 0.92863 -0.02522 0.00041 0.00000 0.00041 0.92904 - D55 -1.50638 -0.04136 0.00066 0.00000 0.00066 -1.50572 - D56 0.59066 -0.01824 0.00025 0.00000 0.00025 0.59092 - D57 2.68942 -0.00721 0.00013 0.00000 0.00013 2.68956 - D58 1.05970 -0.03469 0.00054 0.00000 0.00054 1.06024 - D59 -3.12645 -0.01156 0.00014 0.00000 0.00014 -3.12630 - D60 -1.02769 -0.00053 0.00002 0.00000 0.00002 -1.02767 - D61 -0.69421 0.00953 -0.00016 0.00000 -0.00016 -0.69437 - D62 -2.77149 0.00008 -0.00000 0.00000 -0.00000 -2.77149 - D63 1.43042 0.00107 -0.00003 0.00000 -0.00003 1.43039 - D64 2.87976 0.01150 -0.00019 0.00000 -0.00019 2.87957 - D65 0.80248 0.00206 -0.00003 0.00000 -0.00003 0.80244 - D66 -1.27879 0.00305 -0.00006 0.00000 -0.00006 -1.27885 - D67 0.48458 0.00147 -0.00002 0.00000 -0.00002 0.48456 - D68 2.56674 0.00241 -0.00003 0.00000 -0.00003 2.56670 - D69 -1.60394 0.00038 -0.00001 0.00000 -0.00001 -1.60396 - D70 3.11425 -0.00156 0.00002 0.00000 0.00002 3.11427 - D71 -1.08678 -0.00062 0.00001 0.00000 0.00001 -1.08677 - D72 1.02573 -0.00265 0.00003 0.00000 0.00003 1.02576 - D73 0.84122 -0.00971 0.00014 0.00000 0.00014 0.84136 - D74 2.92126 0.00086 -0.00002 0.00000 -0.00002 2.92124 - D75 -1.25516 -0.00235 0.00003 0.00000 0.00003 -1.25513 - D76 -1.23616 -0.00946 0.00014 0.00000 0.00014 -1.23602 - D77 0.84387 0.00111 -0.00002 0.00000 -0.00002 0.84386 - D78 2.95064 -0.00210 0.00003 0.00000 0.00003 2.95067 - D79 2.93418 -0.00976 0.00015 0.00000 0.00015 2.93432 - D80 -1.26897 0.00081 -0.00001 0.00000 -0.00001 -1.26898 - D81 0.83780 -0.00240 0.00004 0.00000 0.00004 0.83783 - D82 -0.62379 0.00125 -0.00002 0.00000 -0.00002 -0.62381 - D83 1.48709 0.00152 -0.00002 0.00000 -0.00002 1.48707 - D84 -2.71144 0.00216 -0.00003 0.00000 -0.00003 -2.71147 - D85 2.93324 -0.00193 0.00002 0.00000 0.00002 2.93326 - D86 -1.23906 -0.00167 0.00002 0.00000 0.00002 -1.23904 - D87 0.84559 -0.00103 0.00001 0.00000 0.00001 0.84561 - D88 2.51227 -0.00086 0.00001 0.00000 0.00001 2.51228 - D89 -1.66592 -0.00129 0.00001 0.00000 0.00001 -1.66591 - D90 0.42595 0.00044 -0.00001 0.00000 -0.00001 0.42594 - D91 -1.11660 -0.00029 0.00000 0.00000 0.00000 -1.11659 - D92 0.98840 -0.00072 0.00001 0.00000 0.00001 0.98840 - D93 3.08027 0.00102 -0.00001 0.00000 -0.00001 3.08026 - D94 -0.71005 0.00307 -0.00004 0.00000 -0.00004 -0.71009 - D95 -2.79157 -0.00095 0.00001 0.00000 0.00001 -2.79156 - D96 1.40666 0.00064 -0.00001 0.00000 -0.00001 1.40665 - D97 2.88079 0.00522 -0.00006 0.00000 -0.00006 2.88073 - D98 0.79927 0.00120 -0.00001 0.00000 -0.00001 0.79926 - D99 -1.28568 0.00279 -0.00003 0.00000 -0.00003 -1.28572 - D100 -1.55770 0.00158 -0.00002 0.00000 -0.00002 -1.55772 - D101 0.53069 0.00143 -0.00002 0.00000 -0.00002 0.53067 - D102 2.61685 0.00066 -0.00001 0.00000 -0.00001 2.61685 - D103 1.05880 -0.00045 0.00000 0.00000 0.00000 1.05880 - D104 -3.13600 -0.00061 0.00001 0.00000 0.00001 -3.13599 - D105 -1.04983 -0.00137 0.00002 0.00000 0.00002 -1.04981 - D106 0.85241 -0.00162 0.00002 0.00000 0.00002 0.85243 - D107 2.93620 0.00057 -0.00001 0.00000 -0.00001 2.93619 - D108 -1.23652 0.00042 -0.00000 0.00000 -0.00000 -1.23653 - D109 -1.23277 -0.00199 0.00002 0.00000 0.00002 -1.23275 - D110 0.85101 0.00021 -0.00000 0.00000 -0.00000 0.85101 - D111 2.96148 0.00005 -0.00000 0.00000 -0.00000 2.96147 - D112 2.94086 -0.00154 0.00002 0.00000 0.00002 2.94088 - D113 -1.25854 0.00066 -0.00001 0.00000 -0.00001 -1.25855 - D114 0.85192 0.00050 -0.00001 0.00000 -0.00001 0.85192 - D115 -0.70668 -0.00602 0.00006 0.00000 0.00006 -0.70662 - D116 1.41729 -0.00965 0.00011 0.00000 0.00011 1.41740 - D117 -2.79033 -0.01535 0.00019 0.00000 0.00019 -2.79013 - D118 2.89256 0.00408 -0.00008 0.00000 -0.00008 2.89248 - D119 -1.26666 0.00046 -0.00003 0.00000 -0.00003 -1.26669 - D120 0.80891 -0.00525 0.00006 0.00000 0.00006 0.80897 - D121 2.57612 0.00593 -0.00010 0.00000 -0.00010 2.57602 - D122 -1.59557 0.00553 -0.00009 0.00000 -0.00009 -1.59566 - D123 0.49195 0.00471 -0.00008 0.00000 -0.00008 0.49187 - D124 -1.10579 -0.00409 0.00007 0.00000 0.00007 -1.10572 - D125 1.00570 -0.00449 0.00008 0.00000 0.00008 1.00578 - D126 3.09323 -0.00532 0.00009 0.00000 0.00009 3.09331 - D127 -0.57656 0.01124 -0.00017 0.00000 -0.00017 -0.57674 - D128 -2.67460 0.01697 -0.00024 0.00000 -0.00024 -2.67484 - D129 1.54360 0.04110 -0.00052 0.00000 -0.00052 1.54307 - D130 3.01071 0.00384 -0.00002 0.00000 -0.00002 3.01069 - D131 0.91267 0.00956 -0.00009 0.00000 -0.00009 0.91259 - D132 -1.15231 0.03369 -0.00037 0.00000 -0.00037 -1.15269 - D133 2.55791 0.00402 0.00001 0.00000 0.00001 2.55792 - D134 -1.61881 -0.01825 0.00029 0.00000 0.00029 -1.61852 - D135 0.47355 -0.02250 0.00031 0.00000 0.00031 0.47386 - D136 -1.08999 0.01864 -0.00024 0.00000 -0.00024 -1.09023 - D137 1.01647 -0.00363 0.00005 0.00000 0.00005 1.01652 - D138 3.10883 -0.00787 0.00006 0.00000 0.00006 3.10890 - D139 0.81997 -0.02164 0.00029 0.00000 0.00029 0.82025 - D140 2.92345 -0.02319 0.00030 0.00000 0.00030 2.92375 - D141 -1.25112 -0.02953 0.00040 0.00000 0.00040 -1.25071 - D142 -1.26938 -0.00588 0.00007 0.00000 0.00007 -1.26931 - D143 0.83410 -0.00743 0.00009 0.00000 0.00009 0.83419 - D144 2.94272 -0.01377 0.00019 0.00000 0.00019 2.94291 - D145 2.90896 -0.00076 -0.00000 0.00000 -0.00000 2.90896 - D146 -1.27074 -0.00230 0.00001 0.00000 0.00001 -1.27073 - D147 0.83788 -0.00864 0.00012 0.00000 0.00012 0.83799 - Item Value Threshold Converged? - Maximum Force 0.112646 0.000015 NO - RMS Force 0.018136 0.000010 NO - Maximum Displacement 0.007547 0.000060 NO - RMS Displacement 0.001190 0.000040 NO - Predicted change in Energy=-1.620382D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 19 02:45:29 2022, MaxMem= 6039797760 cpu: 7.0 elap: 0.3 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 12 0 38.364794 42.095931 23.446635 - 2 8 0 37.085293 43.727446 23.176949 - 3 8 0 39.551498 43.669002 24.119100 - 4 6 0 37.747310 44.984699 23.336646 - 5 6 0 38.799881 44.847255 24.406003 - 6 6 0 35.965609 43.801461 22.287891 - 7 6 0 40.783071 43.595697 24.841678 - 8 1 0 38.211166 45.265297 22.361187 - 9 1 0 37.020297 45.746124 23.627518 - 10 1 0 39.457539 45.718794 24.384281 - 11 1 0 38.359732 44.762836 25.404718 - 12 1 0 36.319333 44.112987 21.316811 - 13 1 0 35.511419 42.815406 22.233539 - 14 1 0 35.245540 44.528599 22.664714 - 15 1 0 41.256676 42.655384 24.571925 - 16 1 0 41.422858 44.431853 24.556327 - 17 1 0 40.596352 43.622797 25.917725 - 18 8 0 39.689186 40.626355 24.160941 - 19 8 0 37.536109 41.596329 25.308547 - 20 6 0 39.212392 39.925534 25.313680 - 21 6 0 38.448808 40.905835 26.163438 - 22 6 0 40.651779 39.873300 23.419501 - 23 6 0 36.519519 42.307257 26.022515 - 24 1 0 38.573978 39.098528 24.988957 - 25 1 0 40.055907 39.523777 25.879372 - 26 1 0 37.897299 40.368635 26.937986 - 27 1 0 39.114314 41.632097 26.638734 - 28 1 0 41.540730 39.712319 24.031856 - 29 1 0 40.227512 38.909386 23.127134 - 30 1 0 40.908431 40.451306 22.536103 - 31 1 0 36.971122 43.061810 26.671427 - 32 1 0 35.880568 42.788252 25.287415 - 33 1 0 35.937874 41.606531 26.622062 - 34 8 0 37.140189 40.784076 22.393144 - 35 8 0 39.203546 42.164253 21.533694 - 36 6 0 37.740851 40.336119 21.166590 - 37 6 0 38.441217 41.517820 20.523733 - 38 6 0 36.187208 39.861901 22.929831 - 39 6 0 40.040884 43.188424 21.020808 - 40 1 0 38.437286 39.523100 21.393121 - 41 1 0 36.969972 39.960252 20.491432 - 42 1 0 39.088898 41.174984 19.714379 - 43 1 0 37.731483 42.252195 20.111564 - 44 1 0 35.354788 39.755254 22.234138 - 45 1 0 36.654648 38.890458 23.100795 - 46 1 0 35.835912 40.272798 23.871988 - 47 1 0 40.768432 42.756610 20.332348 - 48 1 0 39.421904 43.918941 20.507764 - 49 1 0 40.553487 43.641896 21.866157 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 Mg 0.000000 - 2 O 2.090860 0.000000 - 3 O 2.082074 2.640688 0.000000 - 4 C 2.956073 1.429845 2.366091 0.000000 - 5 C 2.946095 2.388380 1.426717 1.506759 0.000000 - 6 C 3.163481 1.431641 4.028582 2.382100 3.689605 - 7 C 3.169149 4.057369 1.429777 3.662006 2.385215 - 8 H 3.353607 2.073173 2.726702 1.115983 2.168552 - 9 H 3.894137 2.069371 3.311052 1.092210 2.140309 - 10 H 3.898514 3.324255 2.069008 2.135724 1.092047 - 11 H 3.308549 2.767523 2.066299 2.168227 1.094664 - 12 H 3.576112 2.048280 4.300795 2.622734 4.029315 - 13 H 3.182922 2.049126 4.539406 3.304828 4.434184 - 14 H 4.032248 2.070971 4.625519 2.630280 3.970764 - 15 H 3.153133 4.527219 2.034725 4.389450 3.296615 - 16 H 4.004961 4.605795 2.067631 3.911894 2.659919 - 17 H 3.662985 4.455372 2.080603 4.078454 2.648001 - 18 O 2.103307 4.167165 3.046049 4.842056 4.320523 - 19 O 2.098342 3.047721 3.126108 3.926073 3.602808 - 20 C 2.985783 4.852288 3.944055 5.625858 5.021691 - 21 C 2.967223 4.328947 3.609757 5.011985 4.329737 - 22 C 3.189220 5.256719 4.013404 5.879558 5.398420 - 23 C 3.175667 3.230214 3.830175 3.986234 3.776871 - 24 H 3.377416 5.189069 4.754097 6.169321 5.782623 - 25 H 3.923525 5.813645 4.531653 6.451104 5.664612 - 26 H 3.923217 5.107481 4.644881 5.856637 5.223373 - 27 H 3.311559 4.526740 3.269353 4.900248 3.926983 - 28 H 4.013808 6.058303 4.429447 6.532330 5.832650 - 29 H 3.704844 5.752367 4.908659 6.565419 6.239545 - 30 H 3.162902 5.075447 3.834151 5.584372 5.221770 - 31 H 3.643423 3.559140 3.679864 3.926925 3.415307 - 32 H 3.168463 2.605286 3.951761 3.480605 3.679507 - 33 H 4.026511 4.205193 4.855604 5.047776 4.858425 - 34 O 2.080976 3.046439 4.137165 4.347876 4.828623 - 35 O 2.089860 3.103362 3.011588 3.650502 3.951152 - 36 C 2.947006 3.996549 4.806649 5.130154 5.653821 - 37 C 2.980504 3.709519 4.334394 4.518100 5.126967 - 38 C 3.162255 3.976187 5.217934 5.370519 5.818840 - 39 C 3.144433 3.697974 3.173305 3.721584 3.968798 - 40 H 3.292663 4.763030 5.085365 5.838015 6.128259 - 41 H 3.903828 4.627856 5.794746 5.826196 6.523437 - 42 H 3.911803 4.745407 5.082882 5.425366 5.964934 - 43 H 3.398263 3.462732 4.623866 4.227053 5.130108 - 44 H 4.001131 4.434168 6.040106 5.855492 6.520287 - 45 H 3.649556 4.856718 5.680069 6.195911 6.464443 - 46 H 3.146423 3.738800 5.039926 5.112929 5.476855 - 47 H 3.989080 4.753925 4.080794 4.808052 4.984040 - 48 H 3.616325 3.552601 3.622293 3.455818 4.055237 - 49 H 3.110995 3.708620 2.465860 3.440942 3.313433 - 6 7 8 9 10 - 6 C 0.000000 - 7 C 5.456382 0.000000 - 8 H 2.681551 3.943994 0.000000 - 9 H 2.586248 4.500776 1.803596 0.000000 - 10 H 4.501621 2.544364 2.419094 2.552173 0.000000 - 11 H 4.046070 2.748053 3.088305 2.432978 1.777731 - 12 H 1.079428 5.711150 2.448995 2.915108 4.672936 - 13 H 1.086990 5.933089 3.647861 3.578966 5.350440 - 14 H 1.090516 6.022767 3.070796 2.357779 4.702596 - 15 H 5.875857 1.086857 4.579753 5.328366 3.557610 - 16 H 5.943465 1.090830 3.978472 4.687488 2.355483 - 17 H 5.886544 1.092464 4.586489 4.747814 2.835762 - 18 O 5.239718 3.236816 5.190707 5.798236 5.102595 - 19 O 4.056284 3.841640 4.754362 4.506963 4.641215 - 20 C 5.892351 4.019940 6.183262 6.444198 5.872456 - 21 C 5.437904 3.798841 5.789517 5.648003 5.229485 - 22 C 6.218616 3.986987 6.012508 6.908038 6.043741 - 23 C 4.060404 4.607856 5.001699 4.220497 4.791071 - 24 H 6.018050 5.012615 6.713111 6.961176 6.706284 - 25 H 6.922994 4.264517 6.981815 7.280341 6.400904 - 26 H 6.094186 4.810001 6.709910 6.375399 6.130249 - 27 H 5.792264 3.141637 5.684473 5.511583 4.679899 - 28 H 7.130531 4.038624 6.686755 7.550139 6.367231 - 29 H 6.542213 5.020937 6.711924 7.568196 6.967160 - 30 H 5.976340 3.901101 5.520901 6.659119 5.767780 - 31 H 4.557799 4.261921 4.997123 4.058736 4.298007 - 32 H 3.167171 4.988505 4.486675 3.578163 4.711523 - 33 H 4.858345 5.531951 6.058835 5.222562 5.857167 - 34 O 3.239650 5.212592 4.607532 5.114682 5.803980 - 35 O 3.705873 3.935312 3.359469 4.688333 4.563455 - 36 C 4.051839 5.778081 5.093629 5.986945 6.501826 - 37 C 3.802092 5.333526 4.180041 5.434247 5.795250 - 38 C 3.997665 6.222407 5.797970 5.983718 6.863941 - 39 C 4.311518 3.913535 3.075368 4.739274 4.249238 - 40 H 5.021371 5.829348 5.827616 6.762131 6.955184 - 41 H 4.357854 6.832336 5.760212 6.581328 7.382619 - 42 H 4.824550 5.917708 4.950420 6.362946 6.526108 - 43 H 3.202333 5.787154 3.790736 5.007520 5.766514 - 44 H 4.092405 7.142445 6.207706 6.372280 7.551125 - 45 H 5.025290 6.497217 6.603661 6.885586 7.491977 - 46 H 3.870096 6.037908 5.731439 5.605339 6.560297 - 47 H 5.289894 4.586757 4.116954 5.817548 5.187595 - 48 H 3.889554 4.554127 2.591088 4.340413 4.274123 - 49 H 4.609983 2.984722 2.892568 4.473656 3.443190 - 11 12 13 14 15 - 11 H 0.000000 - 12 H 4.614815 0.000000 - 13 H 4.686336 1.782366 0.000000 - 14 H 4.154598 1.772740 1.786515 0.000000 - 15 H 3.677932 6.090791 6.204968 6.578765 0.000000 - 16 H 3.195631 6.053273 6.553881 6.461178 1.784294 - 17 H 2.562290 6.300920 6.331007 6.327223 1.784123 - 18 O 4.519392 5.621529 5.095150 6.100180 2.596708 - 19 O 3.273281 4.873199 3.878297 4.564512 3.937871 - 20 C 4.912718 6.471438 5.615676 6.628811 3.490183 - 21 C 3.931927 6.189531 5.264867 5.968788 3.671234 - 22 C 5.753445 6.416100 6.040347 7.174185 3.071477 - 23 C 3.130164 5.044243 3.953583 4.222820 4.966494 - 24 H 5.683585 6.611572 5.548583 6.779844 4.474596 - 25 H 5.527209 7.472603 6.691732 7.649961 3.599753 - 26 H 4.676938 6.935975 5.814716 6.526713 4.702433 - 27 H 3.448726 6.503046 5.812643 6.256994 3.147782 - 28 H 6.124640 7.348492 7.015388 8.043323 3.005660 - 29 H 6.552775 6.754894 6.188460 7.523924 4.144767 - 30 H 5.771838 5.996199 5.899851 6.979197 3.020564 - 31 H 2.535010 5.495609 4.678279 4.602484 4.789474 - 32 H 3.171592 4.208697 3.076226 3.211017 5.425138 - 33 H 4.160478 5.879925 4.571911 4.967737 5.795930 - 34 O 5.136866 3.593598 2.608575 4.205342 5.019396 - 35 O 4.738088 3.487590 3.813867 4.747120 3.699648 - 36 C 6.159591 4.038318 3.500801 5.103709 5.416301 - 37 C 5.861807 3.444743 3.631925 4.884766 5.060505 - 38 C 5.904582 4.548738 3.108810 4.768133 6.016604 - 39 C 4.952143 3.846087 4.703819 5.243455 3.791136 - 40 H 6.599527 5.055552 4.484002 6.071179 5.278727 - 41 H 7.009752 4.283665 3.648865 5.344774 6.503075 - 42 H 6.766411 4.343977 4.672847 5.892589 5.521467 - 43 H 5.891985 2.628561 3.122285 4.228534 5.699505 - 44 H 6.645159 4.556497 3.064158 4.793971 6.979132 - 45 H 6.534539 5.529000 4.179033 5.827898 6.125157 - 46 H 5.373953 4.637852 3.042148 4.462947 5.962491 - 47 H 5.962862 4.754305 5.590543 6.251577 4.268799 - 48 H 5.081391 3.212189 4.414519 4.739845 4.634692 - 49 H 4.311668 4.295552 5.122548 5.440426 2.964601 - 16 17 18 19 20 - 16 H 0.000000 - 17 H 1.786362 0.000000 - 18 O 4.200449 3.589973 0.000000 - 19 O 4.869584 3.720586 2.625565 0.000000 - 20 C 5.076087 3.993742 1.430835 2.366750 0.000000 - 21 C 4.884730 3.471917 2.372054 1.428511 1.505370 - 22 C 4.761023 4.505877 1.429479 4.030475 2.379596 - 23 C 5.541332 4.285114 4.041989 1.431301 3.664235 - 24 H 6.061984 5.041986 2.064838 2.723660 1.094055 - 25 H 5.263859 4.134673 2.074407 3.312204 1.092215 - 26 H 5.883163 4.349183 3.315005 2.071898 2.136394 - 27 H 4.183829 2.584410 2.735224 2.064318 2.162810 - 28 H 4.750049 4.442994 2.068898 4.606129 2.666400 - 29 H 5.828300 5.489962 2.075219 4.384276 2.616106 - 30 H 4.493406 4.646625 2.038946 4.513323 3.296653 - 31 H 5.115527 3.745005 4.429656 2.079492 4.086930 - 32 H 5.826912 4.830360 4.521981 2.040084 4.392823 - 33 H 6.506517 5.124728 4.592407 2.068763 3.906415 - 34 O 6.027180 5.694389 3.106021 3.052226 3.682478 - 35 O 4.382199 4.825659 3.082759 4.165621 4.393203 - 36 C 6.467035 6.444333 3.584185 4.334265 4.419543 - 37 C 5.800309 6.178243 3.947331 4.870301 5.106239 - 38 C 7.137366 6.520154 3.789970 3.238219 3.852080 - 39 C 3.994479 4.947426 4.067964 5.214727 5.455419 - 40 H 6.558611 6.476197 3.231912 4.521168 4.016656 - 41 H 7.506450 7.483951 4.615530 5.118775 5.318244 - 42 H 6.284825 6.837084 4.520316 5.820945 5.738340 - 43 H 6.175198 6.617970 4.782615 5.241847 5.887992 - 44 H 8.005287 7.483361 4.822695 4.195201 4.938996 - 45 H 7.453957 6.772530 3.653173 3.601789 3.536990 - 46 H 6.998573 6.170034 3.880234 2.589615 3.687775 - 47 H 4.590939 5.654762 4.512304 6.046216 5.937164 - 48 H 4.545081 5.543889 4.925268 5.656701 6.252041 - 49 H 2.935448 4.051839 3.886713 5.013876 5.243595 - 21 22 23 24 25 - 21 C 0.000000 - 22 C 3.667206 0.000000 - 23 C 2.388724 5.456684 0.000000 - 24 H 2.159035 2.716749 3.947783 0.000000 - 25 H 2.138584 2.555033 4.502698 1.780390 0.000000 - 26 H 1.092094 4.495804 2.548454 2.422763 2.548340 - 27 H 1.093737 3.977515 2.751097 3.071270 2.430687 - 28 H 3.940571 1.091388 5.992411 3.177168 2.377722 - 29 H 4.045830 1.092982 5.803273 2.497266 2.825197 - 30 H 4.406121 1.086441 5.904420 3.646392 3.572752 - 31 H 2.662675 5.855669 1.092879 4.594285 4.760349 - 32 H 3.302540 5.894956 1.086272 4.577947 5.332979 - 33 H 2.646904 5.956625 1.090313 3.988252 4.674147 - 34 O 3.992797 3.770170 3.984676 3.411022 4.716306 - 35 O 4.856725 3.301835 5.232013 4.661960 5.155923 - 36 C 5.078806 3.709894 5.381175 4.103196 5.313162 - 37 C 5.672818 3.997062 5.878157 5.080239 5.938543 - 38 C 4.081771 4.491359 3.956626 3.243364 4.876572 - 39 C 5.847356 4.137266 6.180093 5.884325 6.085680 - 40 H 4.966691 3.022058 5.732421 3.623394 4.769317 - 41 H 5.937402 4.704982 6.025298 4.852127 6.224420 - 42 H 6.486334 4.226690 6.904805 5.691923 6.455132 - 43 H 6.241188 5.012955 6.034171 5.868933 6.790789 - 44 H 5.131881 5.429285 4.713928 4.287599 5.953304 - 45 H 4.081733 4.128512 4.497691 2.700422 4.437358 - 46 H 3.532522 4.853547 3.038274 3.181750 4.732756 - 47 H 6.542755 4.225825 7.115700 6.315157 6.459751 - 48 H 6.481696 5.134006 6.436913 6.635997 6.969476 - 49 H 5.512016 4.077358 5.943860 5.857689 5.771687 - 26 27 28 29 30 - 26 H 0.000000 - 27 H 1.779611 0.000000 - 28 H 4.706477 4.045844 0.000000 - 29 H 4.699138 4.580797 1.785431 0.000000 - 30 H 5.333885 4.630843 1.784148 1.786192 0.000000 - 31 H 2.860428 2.576513 6.250419 6.356785 6.278379 - 32 H 3.556140 3.690511 6.563172 6.213561 6.189543 - 33 H 2.339132 3.176587 6.456717 6.155494 6.537281 - 34 O 4.626164 4.758292 4.816513 3.685752 3.785607 - 35 O 5.842678 5.133477 4.208946 3.765862 2.616418 - 36 C 5.773607 5.788810 4.799787 3.473152 3.452882 - 37 C 6.539045 6.152996 5.017345 4.095421 3.357712 - 38 C 4.387083 5.045543 5.467818 4.155752 4.774135 - 39 C 6.896315 5.902693 4.837278 4.773008 3.246625 - 40 H 5.634895 5.694093 4.078001 2.566779 2.876549 - 41 H 6.525700 6.721800 5.786873 4.320048 4.464669 - 42 H 7.365501 6.939474 5.176049 4.251620 3.434609 - 43 H 7.083454 6.700798 6.027439 5.147639 4.383444 - 44 H 5.382080 6.087450 6.442011 5.025572 5.605231 - 45 H 4.295722 5.107207 5.041441 3.573012 4.566158 - 46 H 3.695788 4.500056 5.734513 4.658310 5.248514 - 47 H 7.588168 6.615977 4.852887 4.785870 3.192266 - 48 H 7.501790 6.550806 5.882544 5.710144 4.283505 - 49 H 6.594923 5.374755 4.594178 4.908458 3.279432 - 31 32 33 34 35 - 31 H 0.000000 - 32 H 1.783152 0.000000 - 33 H 1.785463 1.783544 0.000000 - 34 O 4.849779 3.739007 4.472777 0.000000 - 35 O 5.673237 5.051928 6.071832 2.626972 0.000000 - 36 C 6.190727 5.143423 5.884457 1.437322 2.369877 - 37 C 6.506860 5.555500 6.592739 2.392854 1.420930 - 38 C 4.985326 3.770379 4.091267 1.430599 4.043305 - 39 C 6.431872 5.972630 7.121175 4.009767 1.418843 - 40 H 6.521704 5.688897 6.158698 2.067019 2.753653 - 41 H 6.914622 5.673256 6.431180 2.079463 3.306476 - 42 H 7.513029 6.629837 7.604687 3.335575 2.074056 - 43 H 6.653227 5.522923 6.783840 2.776798 2.048696 - 44 H 5.765014 4.335668 4.798030 2.066740 4.594218 - 45 H 5.499978 4.535781 4.504458 2.079016 4.435135 - 46 H 4.111466 2.886683 3.058128 2.037037 4.515105 - 47 H 7.395718 6.960238 8.013581 4.615400 2.059852 - 48 H 6.688180 6.055129 7.407452 4.311411 2.044295 - 49 H 6.021665 5.854048 6.932908 4.482795 2.028866 - 36 37 38 39 40 - 36 C 0.000000 - 37 C 1.516640 0.000000 - 38 C 2.397437 3.689435 0.000000 - 39 C 3.667022 2.365785 5.436998 0.000000 - 40 H 1.094229 2.175950 2.745745 4.018052 0.000000 - 41 H 1.091498 2.142808 2.562846 4.486852 1.776838 - 42 H 2.151707 1.091825 4.525829 2.582049 2.443664 - 43 H 2.187354 1.101322 4.005112 2.652656 3.096531 - 44 H 2.677752 3.944384 1.090085 5.934503 3.203591 - 45 H 2.647814 4.090979 1.091527 5.853671 2.548369 - 46 H 3.309377 4.421368 1.086234 5.857635 3.670691 - 47 H 3.964970 2.643324 6.009482 1.090764 4.124933 - 48 H 4.012058 2.593720 5.726189 1.086281 4.590942 - 49 H 4.396416 3.282603 5.872321 1.087664 4.654734 - 41 42 43 44 45 - 41 H 0.000000 - 42 H 2.563052 0.000000 - 43 H 2.444832 1.777840 0.000000 - 44 H 2.384925 4.723176 4.048298 0.000000 - 45 H 2.837721 4.755255 4.625619 1.785666 0.000000 - 46 H 3.579375 5.355517 4.653169 1.783783 1.782114 - 47 H 4.719452 2.388359 3.086460 6.475530 6.287659 - 48 H 4.656550 2.875700 2.406769 6.071086 6.298187 - 49 H 5.318453 3.586199 3.601884 6.501374 6.269086 - 46 47 48 49 - 46 H 0.000000 - 47 H 6.559583 0.000000 - 48 H 6.121413 1.787434 0.000000 - 49 H 6.134304 1.783958 1.789544 0.000000 - Symmetry turned off by external request. - Stoichiometry C12H30MgO6(2+) - Framework group C1[X(C12H30MgO6)] - Deg. of freedom 141 - Full point group C1 NOp 1 - Rotational constants (GHZ): 0.3670772 0.3645819 0.3196807 - Leave Link 202 at Thu May 19 02:45:29 2022, MaxMem= 6039797760 cpu: 0.1 elap: 0.0 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: def2TZVP (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - 770 basis functions, 1214 primitive gaussians, 863 cartesian basis functions - 80 alpha electrons 80 beta electrons - nuclear repulsion energy 2043.6391102138 Hartrees. - IExCor= 4538 DFT=T Ex+Corr=wB97X ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - HFx wShort= 0.000000 wLong= 0.300000 cFull= 0.157706 cShort= 0.000000 cLong= 0.842294 - DFx wShort= 0.000000 wLong= 0.300000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 - NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - ------------------------------------------------------------------------------ - Polarizable Continuum Model (PCM) - ================================= - Model : PCM. - Atomic radii : UFF (Universal Force Field). - Polarization charges : Total charges. - Charge compensation : None. - Solution method : Matrix inversion. - Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). - Cavity algorithm : GePol (No added spheres) - Default sphere list used, NSphG= 49. - Lebedev-Laikov grids with approx. 5.0 points / Ang**2. - Smoothing algorithm: York/Karplus (Gamma=1.0000). - Polarization charges: spherical gaussians, with - point-specific exponents (IZeta= 3). - Self-potential: point-specific (ISelfS= 7). - Self-field : sphere-specific E.n sum rule (ISelfD= 2). - 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). - Cavity 1st derivative terms included. - Solvent : Generic, - Eps = 4.330000 - Eps(infinity) = 1.690000 - RSolv = 0.000000 Ang. - Molar volume = 0.000000 cm**3/mol - Thermal expansion coefficient = 0.000000 K**-1 - Absolute temperature = 298.150000 K - Numeral density = 0.000000 Ang**-3 - Hydrogen bond acidity = 0.000000 - Hydrogen bond basicity = 0.000000 - Surface tension at interface = 0.000000 (cal/mol)*Ang**-2 - Carbon aromaticity = 0.000000 - Electronegative halogenicity = 0.000000 - ------------------------------------------------------------------------------ - GePol: Number of generator spheres = 49 - GePol: Total number of spheres = 49 - GePol: Number of exposed spheres = 48 ( 97.96%) - GePol: Number of points = 2878 - GePol: Average weight of points = 0.13 - GePol: Minimum weight of points = 0.75D-11 - GePol: Maximum weight of points = 0.20577 - GePol: Number of points with low weight = 194 - GePol: Fraction of low-weight points (<1% of avg) = 6.74% - GePol: Cavity surface area = 367.305 Ang**2 - GePol: Cavity volume = 455.208 Ang**3 - Leave Link 301 at Thu May 19 02:45:29 2022, MaxMem= 6039797760 cpu: 2.2 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - 1 Symmetry operations used in ECPInt. - ECPInt: NShTT= 54615 NPrTT= 160416 LenC2= 51029 LenP2D= 108414. - LDataN: DoStor=T MaxTD1= 6 Len= 172 - NBasis= 770 RedAO= T EigKep= 1.18D-04 NBF= 770 - NBsUse= 770 1.00D-06 EigRej= -1.00D+00 NBFU= 770 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 855 855 855 855 855 MxSgAt= 49 MxSgA2= 49. - Leave Link 302 at Thu May 19 02:45:30 2022, MaxMem= 6039797760 cpu: 37.8 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 19 02:45:31 2022, MaxMem= 6039797760 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "checkpoint.chk" - B after Tr= 0.000368 -0.000501 0.000230 - Rot= 1.000000 0.000003 0.000002 -0.000001 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.001117 0.000872 0.000514 - Rot= 1.000000 -0.000002 -0.000005 0.000004 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.12D-01 - Max alpha theta= 0.672 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 19 02:45:32 2022, MaxMem= 6039797760 cpu: 36.5 elap: 1.4 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6039797760 LenX= 6038276735 LenY= 6037531103 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Inv3: Mode=1 IEnd= 24848652. - Iteration 1 A*A^-1 deviation from unit magnitude is 1.76D-12 for 451. - Iteration 1 A*A^-1 deviation from orthogonality is 7.37D-13 for 691 451. - Iteration 1 A^-1*A deviation from unit magnitude is 7.96D-13 for 451. - Iteration 1 A^-1*A deviation from orthogonality is 6.73D-10 for 2760 2175. - Iteration 2 A*A^-1 deviation from unit magnitude is 9.02D-10 for 451. - Iteration 2 A*A^-1 deviation from orthogonality is 8.26D-10 for 691 451. - Iteration 2 A^-1*A deviation from unit magnitude is 2.47D-10 for 451. - Iteration 2 A^-1*A deviation from orthogonality is 2.55D-10 for 691 451. - Iteration 3 A*A^-1 deviation from unit magnitude is 4.28D-10 for 451. - Iteration 3 A*A^-1 deviation from orthogonality is 2.73D-10 for 618 451. - Iteration 3 A^-1*A deviation from unit magnitude is 4.38D-10 for 451. - Iteration 3 A^-1*A deviation from orthogonality is 4.51D-10 for 691 451. - Iteration 4 A*A^-1 deviation from unit magnitude is 7.23D-10 for 618. - Iteration 4 A*A^-1 deviation from orthogonality is 9.81D-10 for 618 451. - Iteration 4 A^-1*A deviation from unit magnitude is 4.78D-10 for 618. - Iteration 4 A^-1*A deviation from orthogonality is 6.71D-10 for 691 618. - Iteration 5 A*A^-1 deviation from unit magnitude is 1.98D-10 for 691. - Iteration 5 A*A^-1 deviation from orthogonality is 1.92D-10 for 691 451. - Iteration 5 A^-1*A deviation from unit magnitude is 4.56D-10 for 618. - Iteration 5 A^-1*A deviation from orthogonality is 6.41D-10 for 691 618. - Iteration 6 A*A^-1 deviation from unit magnitude is 5.30D-10 for 451. - Iteration 6 A*A^-1 deviation from orthogonality is 3.33D-10 for 601 451. - Iteration 6 A^-1*A deviation from unit magnitude is 5.62D-10 for 451. - Iteration 6 A^-1*A deviation from orthogonality is 5.81D-10 for 691 451. - Iteration 7 A*A^-1 deviation from unit magnitude is 9.64D-10 for 451. - Iteration 7 A*A^-1 deviation from orthogonality is 9.04D-10 for 691 451. - Iteration 7 A^-1*A deviation from unit magnitude is 4.86D-10 for 451. - Iteration 7 A^-1*A deviation from orthogonality is 6.61D-10 for 691 618. - Iteration 8 A*A^-1 deviation from unit magnitude is 2.16D-10 for 618. - Iteration 8 A*A^-1 deviation from orthogonality is 2.94D-10 for 618 451. - Iteration 8 A^-1*A deviation from unit magnitude is 5.62D-10 for 691. - Iteration 8 A^-1*A deviation from orthogonality is 4.88D-10 for 691 451. - Iteration 9 A*A^-1 deviation from unit magnitude is 6.87D-10 for 451. - Iteration 9 A*A^-1 deviation from orthogonality is 5.83D-10 for 691 451. - Iteration 9 A^-1*A deviation from unit magnitude is 6.46D-10 for 451. - Iteration 9 A^-1*A deviation from orthogonality is 6.68D-10 for 691 451. - Iteration 10 A*A^-1 deviation from unit magnitude is 3.55D-10 for 618. - Iteration 10 A*A^-1 deviation from orthogonality is 4.83D-10 for 618 451. - Iteration 10 A^-1*A deviation from unit magnitude is 3.08D-10 for 451. - Iteration 10 A^-1*A deviation from orthogonality is 3.18D-10 for 691 451. - Inv3 failed in PCMMkU. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l502.exe at Thu May 19 02:46:25 2022. - Job cpu time: 11 days 16 hours 49 minutes 51.8 seconds. - Elapsed time: 0 days 10 hours 4 minutes 21.6 seconds. - File lengths (MBytes): RWF= 2680 Int= 0 D2E= 0 Chk= 80 Scr= 16 diff --git a/tests/files/gaussian/solute_solvent_surface.out.gz b/tests/files/gaussian/solute_solvent_surface.out.gz new file mode 100644 index 00000000..7ce05483 Binary files /dev/null and b/tests/files/gaussian/solute_solvent_surface.out.gz differ diff --git a/tests/files/gaussian/syntax.out b/tests/files/gaussian/syntax.out deleted file mode 100644 index 1b2a83b9..00000000 --- a/tests/files/gaussian/syntax.out +++ /dev/null @@ -1,95 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/syntax/formbx/Optimization/Gau-14487.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/syntax/formbx/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 14488. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=100GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ---------------------------------------------------------------------- - #P B3LYP/6-311++G** Opt=(MaxCycless=100) SCF SCRF=(PCM, Solvent=TetraH - ydroFuran) - ---------------------------------------------------------------------- - QPErr --- A syntax error was detected in the input line. - #P B3LYP/6-311++G** Opt=(MaxCycless=100) - ' - Last state= "OPT2" - TCursr= 143767 LCursr= 25 - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l1.exe at Mon Mar 18 16:34:23 2024. - Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.1 seconds. - File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/syntax.out.gz b/tests/files/gaussian/syntax.out.gz new file mode 100644 index 00000000..e1e7e7ae Binary files /dev/null and b/tests/files/gaussian/syntax.out.gz differ diff --git a/tests/files/gaussian/walltime.out b/tests/files/gaussian/walltime.out deleted file mode 100644 index e05bccab..00000000 --- a/tests/files/gaussian/walltime.out +++ /dev/null @@ -1,906 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/walltime/conf_1/Optimization/Gau-20521.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/walltime/conf_1/Optimization/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 20522. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 26-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - -------------------------------------------- - #P PBE1PBE/6-311++G** Opt SCF=(MaxCycle=100) - -------------------------------------------- - 1/18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=100,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Tue Mar 26 01:01:40 2024, MaxMem= 6442450944 cpu: 3.9 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------------------- - Na1 P2 H26 C13 O3 F12 - --------------------- - Symbolic Z-matrix: - Charge = -1 Multiplicity = 1 - Na 36.21247 30.24936 44.06516 - O 37.12251 32.31085 44.65063 - C 38.1448 32.53755 45.64416 - C 38.39673 34.04183 45.62004 - C 38.02938 34.42499 44.19141 - C 36.83818 33.51833 43.93448 - C 37.6915 31.99083 46.97913 - H 39.03958 31.99745 45.31468 - H 37.72956 34.54109 46.32912 - H 39.42443 34.28648 45.8879 - H 37.78161 35.47972 44.07399 - H 38.84653 34.18361 43.50763 - H 36.6904 33.26927 42.88276 - H 35.90898 33.95285 44.31637 - H 38.46754 32.15215 47.73111 - H 36.779 32.4978 47.30464 - H 37.49874 30.9185 46.91369 - O 35.20201 29.5397 46.04337 - C 34.83391 29.97873 48.33109 - C 35.65507 28.68311 48.16897 - C 34.35948 30.29765 46.90803 - C 35.44217 28.30414 46.70626 - H 35.45297 30.78377 48.72736 - H 33.98639 29.84949 49.00417 - H 36.7143 28.86979 48.34865 - H 35.33206 27.89087 48.84404 - H 34.44858 31.34589 46.62387 - H 33.3193 29.98686 46.7555 - H 34.56486 27.65244 46.58779 - H 36.30785 27.83237 46.24234 - O 35.48274 28.2938 42.98744 - C 35.52342 26.01021 43.47181 - C 34.07186 26.39346 43.19016 - C 36.27143 27.12205 42.76195 - C 34.11281 27.92141 43.21342 - H 35.78797 25.02089 43.09932 - H 35.73615 26.04621 44.54309 - H 33.77459 26.03375 42.20288 - H 33.37004 25.99269 43.92101 - H 36.33756 26.92641 41.6848 - H 37.27137 27.30509 43.15524 - H 33.81259 28.33043 44.18165 - H 33.48816 28.3735 42.44009 - P 39.4255 28.30443 45.3588 - F 38.1427 29.17661 44.82034 - F 38.47799 26.99176 45.43461 - F 40.68307 27.44532 45.88522 - F 39.79584 27.94224 43.82711 - F 40.34364 29.63086 45.27128 - F 39.0222 28.67904 46.87865 - P 32.95976 32.18027 43.39856 - F 32.39717 31.53965 42.02594 - F 31.57285 32.97501 43.61759 - F 34.37207 31.37167 43.17522 - F 32.3835 30.91595 44.22553 - F 33.5634 33.42923 42.56992 - F 33.5499 32.80651 44.77038 - - Add virtual bond connecting atoms O2 and Na1 Dist= 4.40D+00. - Add virtual bond connecting atoms O18 and Na1 Dist= 4.41D+00. - Add virtual bond connecting atoms F54 and Na1 Dist= 4.41D+00. - Add virtual bond connecting atoms F45 and Na1 Dist= 4.41D+00. - Add virtual bond connecting atoms F46 and H30 Dist= 4.66D+00. - Add virtual bond connecting atoms O31 and Na1 Dist= 4.44D+00. - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 57 NQM= 57 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 23 16 12 12 12 12 12 1 1 1 - AtmWgt= 22.9897697 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 - NucSpn= 3 0 0 0 0 0 0 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 10.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.2175200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 - AtZNuc= 11.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 13 14 15 16 17 18 19 20 - IAtWgt= 1 1 1 1 1 1 1 16 12 12 - AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 - NucSpn= 1 1 1 1 1 1 1 0 0 0 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 - AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 6.0000000 - - Atom 21 22 23 24 25 26 27 28 29 30 - IAtWgt= 12 12 1 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 1 1 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 31 32 33 34 35 36 37 38 39 40 - IAtWgt= 16 12 12 12 12 1 1 1 1 1 - AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 0 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 41 42 43 44 45 46 47 48 49 50 - IAtWgt= 1 1 1 31 19 19 19 19 19 19 - AtmWgt= 1.0078250 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 - NucSpn= 1 1 1 1 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 2.7928460 1.1316000 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 - AtZNuc= 1.0000000 1.0000000 1.0000000 15.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 - - Atom 51 52 53 54 55 56 57 - IAtWgt= 31 19 19 19 19 19 19 - AtmWgt= 30.9737634 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 - NucSpn= 1 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 1.1316000 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 - AtZNuc= 15.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 - Leave Link 101 at Tue Mar 26 01:01:41 2024, MaxMem= 6442450944 cpu: 11.7 elap: 0.4 - (Enter /gpfs/software/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 2.3282 estimate D2E/DX2 ! - ! R2 R(1,18) 2.3319 estimate D2E/DX2 ! - ! R3 R(1,31) 2.3491 estimate D2E/DX2 ! - ! R4 R(1,45) 2.3339 estimate D2E/DX2 ! - ! R5 R(1,54) 2.3321 estimate D2E/DX2 ! - ! R6 R(2,3) 1.4435 estimate D2E/DX2 ! - ! R7 R(2,6) 1.4324 estimate D2E/DX2 ! - ! R8 R(3,4) 1.5254 estimate D2E/DX2 ! - ! R9 R(3,7) 1.5121 estimate D2E/DX2 ! - ! R10 R(3,8) 1.0959 estimate D2E/DX2 ! - ! R11 R(4,5) 1.524 estimate D2E/DX2 ! - ! R12 R(4,9) 1.0942 estimate D2E/DX2 ! - ! R13 R(4,10) 1.0898 estimate D2E/DX2 ! - ! R14 R(5,6) 1.5189 estimate D2E/DX2 ! - ! R15 R(5,11) 1.0898 estimate D2E/DX2 ! - ! R16 R(5,12) 1.0925 estimate D2E/DX2 ! - ! R17 R(6,13) 1.0909 estimate D2E/DX2 ! - ! R18 R(6,14) 1.0946 estimate D2E/DX2 ! - ! R19 R(7,15) 1.0926 estimate D2E/DX2 ! - ! R20 R(7,16) 1.0935 estimate D2E/DX2 ! - ! R21 R(7,17) 1.0915 estimate D2E/DX2 ! - ! R22 R(18,21) 1.4255 estimate D2E/DX2 ! - ! R23 R(18,22) 1.4226 estimate D2E/DX2 ! - ! R24 R(19,20) 1.5425 estimate D2E/DX2 ! - ! R25 R(19,21) 1.5336 estimate D2E/DX2 ! - ! R26 R(19,23) 1.0901 estimate D2E/DX2 ! - ! R27 R(19,24) 1.09 estimate D2E/DX2 ! - ! R28 R(20,22) 1.5259 estimate D2E/DX2 ! - ! R29 R(20,25) 1.0905 estimate D2E/DX2 ! - ! R30 R(20,26) 1.0898 estimate D2E/DX2 ! - ! R31 R(21,27) 1.0897 estimate D2E/DX2 ! - ! R32 R(21,28) 1.0963 estimate D2E/DX2 ! - ! R33 R(22,29) 1.0993 estimate D2E/DX2 ! - ! R34 R(22,30) 1.0896 estimate D2E/DX2 ! - ! R35 R(30,46) 2.4634 estimate D2E/DX2 ! - ! R36 R(31,34) 1.4303 estimate D2E/DX2 ! - ! R37 R(31,35) 1.4375 estimate D2E/DX2 ! - ! R38 R(32,33) 1.5275 estimate D2E/DX2 ! - ! R39 R(32,34) 1.5165 estimate D2E/DX2 ! - ! R40 R(32,36) 1.0897 estimate D2E/DX2 ! - ! R41 R(32,37) 1.0928 estimate D2E/DX2 ! - ! R42 R(33,35) 1.5287 estimate D2E/DX2 ! - ! R43 R(33,38) 1.092 estimate D2E/DX2 ! - ! R44 R(33,39) 1.0896 estimate D2E/DX2 ! - ! R45 R(34,40) 1.0968 estimate D2E/DX2 ! - ! R46 R(34,41) 1.09 estimate D2E/DX2 ! - ! R47 R(35,42) 1.0931 estimate D2E/DX2 ! - ! R48 R(35,43) 1.0921 estimate D2E/DX2 ! - ! R49 R(44,45) 1.642 estimate D2E/DX2 ! - ! R50 R(44,46) 1.6207 estimate D2E/DX2 ! - ! R51 R(44,47) 1.6114 estimate D2E/DX2 ! - ! R52 R(44,48) 1.6169 estimate D2E/DX2 ! - ! R53 R(44,49) 1.6156 estimate D2E/DX2 ! - ! R54 R(44,50) 1.6165 estimate D2E/DX2 ! - ! R55 R(51,52) 1.6159 estimate D2E/DX2 ! - ! R56 R(51,53) 1.6134 estimate D2E/DX2 ! - ! R57 R(51,54) 1.6427 estimate D2E/DX2 ! - ! R58 R(51,55) 1.6169 estimate D2E/DX2 ! - ! R59 R(51,56) 1.6158 estimate D2E/DX2 ! - ! R60 R(51,57) 1.6194 estimate D2E/DX2 ! - ! A1 A(2,1,18) 103.0325 estimate D2E/DX2 ! - ! A2 A(2,1,45) 90.1342 estimate D2E/DX2 ! - ! A3 A(2,1,54) 88.7572 estimate D2E/DX2 ! - ! A4 A(18,1,31) 90.0715 estimate D2E/DX2 ! - ! A5 A(18,1,45) 86.7901 estimate D2E/DX2 ! - ! A6 A(18,1,54) 97.3666 estimate D2E/DX2 ! - ! A7 A(31,1,45) 91.3025 estimate D2E/DX2 ! - ! A8 A(31,1,54) 88.877 estimate D2E/DX2 ! - ! A9 A(1,2,3) 126.0836 estimate D2E/DX2 ! - ! A10 A(1,2,6) 122.8941 estimate D2E/DX2 ! - ! A11 A(3,2,6) 110.6295 estimate D2E/DX2 ! - ! A12 A(2,3,4) 105.127 estimate D2E/DX2 ! - ! A13 A(2,3,7) 109.7895 estimate D2E/DX2 ! - ! A14 A(2,3,8) 107.0933 estimate D2E/DX2 ! - ! A15 A(4,3,7) 114.8357 estimate D2E/DX2 ! - ! A16 A(4,3,8) 110.2684 estimate D2E/DX2 ! - ! A17 A(7,3,8) 109.3907 estimate D2E/DX2 ! - ! A18 A(3,4,5) 102.8819 estimate D2E/DX2 ! - ! A19 A(3,4,9) 109.817 estimate D2E/DX2 ! - ! A20 A(3,4,10) 111.9147 estimate D2E/DX2 ! - ! A21 A(5,4,9) 110.2303 estimate D2E/DX2 ! - ! A22 A(5,4,10) 113.6555 estimate D2E/DX2 ! - ! A23 A(9,4,10) 108.257 estimate D2E/DX2 ! - ! A24 A(4,5,6) 101.3924 estimate D2E/DX2 ! - ! A25 A(4,5,11) 113.524 estimate D2E/DX2 ! - ! A26 A(4,5,12) 110.5403 estimate D2E/DX2 ! - ! A27 A(6,5,11) 112.4074 estimate D2E/DX2 ! - ! A28 A(6,5,12) 110.4159 estimate D2E/DX2 ! - ! A29 A(11,5,12) 108.4484 estimate D2E/DX2 ! - ! A30 A(2,6,5) 105.2449 estimate D2E/DX2 ! - ! A31 A(2,6,13) 108.4491 estimate D2E/DX2 ! - ! A32 A(2,6,14) 109.1915 estimate D2E/DX2 ! - ! A33 A(5,6,13) 113.93 estimate D2E/DX2 ! - ! A34 A(5,6,14) 111.7022 estimate D2E/DX2 ! - ! A35 A(13,6,14) 108.1806 estimate D2E/DX2 ! - ! A36 A(3,7,15) 109.9567 estimate D2E/DX2 ! - ! A37 A(3,7,16) 110.2028 estimate D2E/DX2 ! - ! A38 A(3,7,17) 110.8069 estimate D2E/DX2 ! - ! A39 A(15,7,16) 108.6262 estimate D2E/DX2 ! - ! A40 A(15,7,17) 108.1663 estimate D2E/DX2 ! - ! A41 A(16,7,17) 109.025 estimate D2E/DX2 ! - ! A42 A(1,18,21) 127.5076 estimate D2E/DX2 ! - ! A43 A(1,18,22) 125.9059 estimate D2E/DX2 ! - ! A44 A(21,18,22) 106.1971 estimate D2E/DX2 ! - ! A45 A(20,19,21) 103.9953 estimate D2E/DX2 ! - ! A46 A(20,19,23) 110.8663 estimate D2E/DX2 ! - ! A47 A(20,19,24) 112.2879 estimate D2E/DX2 ! - ! A48 A(21,19,23) 111.0644 estimate D2E/DX2 ! - ! A49 A(21,19,24) 110.9234 estimate D2E/DX2 ! - ! A50 A(23,19,24) 107.7376 estimate D2E/DX2 ! - ! A51 A(19,20,22) 103.5963 estimate D2E/DX2 ! - ! A52 A(19,20,25) 110.8553 estimate D2E/DX2 ! - ! A53 A(19,20,26) 112.8124 estimate D2E/DX2 ! - ! A54 A(22,20,25) 109.6329 estimate D2E/DX2 ! - ! A55 A(22,20,26) 111.8312 estimate D2E/DX2 ! - ! A56 A(25,20,26) 108.0764 estimate D2E/DX2 ! - ! A57 A(18,21,19) 105.6309 estimate D2E/DX2 ! - ! A58 A(18,21,27) 107.7563 estimate D2E/DX2 ! - ! A59 A(18,21,28) 109.0065 estimate D2E/DX2 ! - ! A60 A(19,21,27) 114.6277 estimate D2E/DX2 ! - ! A61 A(19,21,28) 111.3264 estimate D2E/DX2 ! - ! A62 A(27,21,28) 108.3005 estimate D2E/DX2 ! - ! A63 A(18,22,20) 104.7455 estimate D2E/DX2 ! - ! A64 A(18,22,29) 109.2662 estimate D2E/DX2 ! - ! A65 A(18,22,30) 108.1671 estimate D2E/DX2 ! - ! A66 A(20,22,29) 111.2161 estimate D2E/DX2 ! - ! A67 A(20,22,30) 113.88 estimate D2E/DX2 ! - ! A68 A(29,22,30) 109.3595 estimate D2E/DX2 ! - ! A69 A(1,31,34) 125.6623 estimate D2E/DX2 ! - ! A70 A(1,31,35) 116.0767 estimate D2E/DX2 ! - ! A71 A(34,31,35) 109.7575 estimate D2E/DX2 ! - ! A72 A(33,32,34) 101.4479 estimate D2E/DX2 ! - ! A73 A(33,32,36) 113.2946 estimate D2E/DX2 ! - ! A74 A(33,32,37) 110.9461 estimate D2E/DX2 ! - ! A75 A(34,32,36) 112.6978 estimate D2E/DX2 ! - ! A76 A(34,32,37) 109.7984 estimate D2E/DX2 ! - ! A77 A(36,32,37) 108.5266 estimate D2E/DX2 ! - ! A78 A(32,33,35) 102.8572 estimate D2E/DX2 ! - ! A79 A(32,33,38) 110.0444 estimate D2E/DX2 ! - ! A80 A(32,33,39) 113.3356 estimate D2E/DX2 ! - ! A81 A(35,33,38) 110.5051 estimate D2E/DX2 ! - ! A82 A(35,33,39) 112.004 estimate D2E/DX2 ! - ! A83 A(38,33,39) 108.054 estimate D2E/DX2 ! - ! A84 A(31,34,32) 104.7648 estimate D2E/DX2 ! - ! A85 A(31,34,40) 109.5239 estimate D2E/DX2 ! - ! A86 A(31,34,41) 108.1438 estimate D2E/DX2 ! - ! A87 A(32,34,40) 111.0198 estimate D2E/DX2 ! - ! A88 A(32,34,41) 114.0003 estimate D2E/DX2 ! - ! A89 A(40,34,41) 109.2084 estimate D2E/DX2 ! - ! A90 A(31,35,33) 106.3835 estimate D2E/DX2 ! - ! A91 A(31,35,42) 107.7003 estimate D2E/DX2 ! - ! A92 A(31,35,43) 109.0586 estimate D2E/DX2 ! - ! A93 A(33,35,42) 112.3409 estimate D2E/DX2 ! - ! A94 A(33,35,43) 112.8107 estimate D2E/DX2 ! - ! A95 A(42,35,43) 108.3753 estimate D2E/DX2 ! - ! A96 A(45,44,46) 89.3594 estimate D2E/DX2 ! - ! A97 A(45,44,48) 89.2705 estimate D2E/DX2 ! - ! A98 A(45,44,49) 89.4332 estimate D2E/DX2 ! - ! A99 A(45,44,50) 89.4453 estimate D2E/DX2 ! - ! A100 A(46,44,47) 90.5253 estimate D2E/DX2 ! - ! A101 A(46,44,48) 89.8159 estimate D2E/DX2 ! - ! A102 A(46,44,50) 89.8773 estimate D2E/DX2 ! - ! A103 A(47,44,48) 90.6469 estimate D2E/DX2 ! - ! A104 A(47,44,49) 90.682 estimate D2E/DX2 ! - ! A105 A(47,44,50) 90.6367 estimate D2E/DX2 ! - ! A106 A(48,44,49) 90.139 estimate D2E/DX2 ! - ! A107 A(49,44,50) 90.1408 estimate D2E/DX2 ! - ! A108 A(30,46,44) 104.7134 estimate D2E/DX2 ! - ! A109 A(52,51,53) 90.6482 estimate D2E/DX2 ! - ! A110 A(52,51,54) 89.3523 estimate D2E/DX2 ! - ! A111 A(52,51,55) 90.0213 estimate D2E/DX2 ! - ! A112 A(52,51,56) 90.0502 estimate D2E/DX2 ! - ! A113 A(53,51,55) 90.5372 estimate D2E/DX2 ! - ! A114 A(53,51,56) 90.5732 estimate D2E/DX2 ! - ! A115 A(53,51,57) 90.4451 estimate D2E/DX2 ! - ! A116 A(54,51,55) 89.4872 estimate D2E/DX2 ! - ! A117 A(54,51,56) 89.4025 estimate D2E/DX2 ! - ! A118 A(54,51,57) 89.5544 estimate D2E/DX2 ! - ! A119 A(55,51,57) 89.9429 estimate D2E/DX2 ! - ! A120 A(56,51,57) 89.9644 estimate D2E/DX2 ! - ! A121 A(1,54,51) 149.7127 estimate D2E/DX2 ! - ! A122 L(2,1,31,18,-1) 193.104 estimate D2E/DX2 ! - ! A123 L(45,1,54,2,-1) 178.8913 estimate D2E/DX2 ! - ! A124 L(22,30,46,1,-1) 179.9932 estimate D2E/DX2 ! - ! A125 L(45,44,47,46,-1) 179.8847 estimate D2E/DX2 ! - ! A126 L(46,44,49,45,-1) 178.7927 estimate D2E/DX2 ! - ! A127 L(48,44,50,45,-1) 178.7158 estimate D2E/DX2 ! - ! A128 L(1,45,44,7,-1) 182.8714 estimate D2E/DX2 ! - ! A129 L(52,51,57,53,-1) 181.0933 estimate D2E/DX2 ! - ! A130 L(53,51,54,52,-1) 180.0005 estimate D2E/DX2 ! - ! A131 L(55,51,56,52,-1) 180.0715 estimate D2E/DX2 ! - ! A132 L(2,1,31,18,-2) 179.3053 estimate D2E/DX2 ! - ! A133 L(45,1,54,2,-2) 175.9896 estimate D2E/DX2 ! - ! A134 L(22,30,46,1,-2) 170.8292 estimate D2E/DX2 ! - ! A135 L(45,44,47,46,-2) 179.9178 estimate D2E/DX2 ! - ! A136 L(46,44,49,45,-2) 180.0298 estimate D2E/DX2 ! - ! A137 L(48,44,50,45,-2) 179.7075 estimate D2E/DX2 ! - ! A138 L(1,45,44,7,-2) 175.8766 estimate D2E/DX2 ! - ! A139 L(52,51,57,53,-2) 179.9745 estimate D2E/DX2 ! - ! A140 L(53,51,54,52,-2) 179.9756 estimate D2E/DX2 ! - ! A141 L(55,51,56,52,-2) 181.1112 estimate D2E/DX2 ! - ! D1 D(18,1,2,3) 62.6253 estimate D2E/DX2 ! - ! D2 D(18,1,2,6) -125.2546 estimate D2E/DX2 ! - ! D3 D(45,1,2,3) -24.1109 estimate D2E/DX2 ! - ! D4 D(45,1,2,6) 148.0091 estimate D2E/DX2 ! - ! D5 D(54,1,2,3) 159.8995 estimate D2E/DX2 ! - ! D6 D(54,1,2,6) -27.9804 estimate D2E/DX2 ! - ! D7 D(2,1,18,21) 46.7431 estimate D2E/DX2 ! - ! D8 D(2,1,18,22) -125.0884 estimate D2E/DX2 ! - ! D9 D(31,1,18,21) -132.5623 estimate D2E/DX2 ! - ! D10 D(31,1,18,22) 55.6063 estimate D2E/DX2 ! - ! D11 D(45,1,18,21) 136.1372 estimate D2E/DX2 ! - ! D12 D(45,1,18,22) -35.6942 estimate D2E/DX2 ! - ! D13 D(54,1,18,21) -43.6853 estimate D2E/DX2 ! - ! D14 D(54,1,18,22) 144.4832 estimate D2E/DX2 ! - ! D15 D(18,1,31,34) -98.6812 estimate D2E/DX2 ! - ! D16 D(18,1,31,35) 45.8461 estimate D2E/DX2 ! - ! D17 D(45,1,31,34) -11.8903 estimate D2E/DX2 ! - ! D18 D(45,1,31,35) 132.637 estimate D2E/DX2 ! - ! D19 D(54,1,31,34) 163.9521 estimate D2E/DX2 ! - ! D20 D(54,1,31,35) -51.5206 estimate D2E/DX2 ! - ! D21 D(2,1,44,46) 159.7869 estimate D2E/DX2 ! - ! D22 D(2,1,44,48) -110.35 estimate D2E/DX2 ! - ! D23 D(2,1,44,49) -20.2421 estimate D2E/DX2 ! - ! D24 D(2,1,44,50) 69.878 estimate D2E/DX2 ! - ! D25 D(18,1,44,46) 56.8653 estimate D2E/DX2 ! - ! D26 D(18,1,44,48) 146.7284 estimate D2E/DX2 ! - ! D27 D(18,1,44,49) -123.1636 estimate D2E/DX2 ! - ! D28 D(18,1,44,50) -33.0436 estimate D2E/DX2 ! - ! D29 D(31,1,44,46) -33.2361 estimate D2E/DX2 ! - ! D30 D(31,1,44,48) 56.627 estimate D2E/DX2 ! - ! D31 D(31,1,44,49) 146.7349 estimate D2E/DX2 ! - ! D32 D(31,1,44,50) -123.145 estimate D2E/DX2 ! - ! D33 D(2,1,54,51) -76.7863 estimate D2E/DX2 ! - ! D34 D(18,1,54,51) 26.1947 estimate D2E/DX2 ! - ! D35 D(31,1,54,51) 116.1216 estimate D2E/DX2 ! - ! D36 D(1,2,3,4) 179.0163 estimate D2E/DX2 ! - ! D37 D(1,2,3,7) -56.9506 estimate D2E/DX2 ! - ! D38 D(1,2,3,8) 61.7217 estimate D2E/DX2 ! - ! D39 D(6,2,3,4) 6.0819 estimate D2E/DX2 ! - ! D40 D(6,2,3,7) 130.1149 estimate D2E/DX2 ! - ! D41 D(6,2,3,8) -111.2128 estimate D2E/DX2 ! - ! D42 D(1,2,6,5) -155.099 estimate D2E/DX2 ! - ! D43 D(1,2,6,13) -32.8153 estimate D2E/DX2 ! - ! D44 D(1,2,6,14) 84.8556 estimate D2E/DX2 ! - ! D45 D(3,2,6,5) 18.1019 estimate D2E/DX2 ! - ! D46 D(3,2,6,13) 140.3857 estimate D2E/DX2 ! - ! D47 D(3,2,6,14) -101.9434 estimate D2E/DX2 ! - ! D48 D(2,3,4,5) -27.5162 estimate D2E/DX2 ! - ! D49 D(2,3,4,9) 89.8364 estimate D2E/DX2 ! - ! D50 D(2,3,4,10) -149.9048 estimate D2E/DX2 ! - ! D51 D(7,3,4,5) -148.2849 estimate D2E/DX2 ! - ! D52 D(7,3,4,9) -30.9323 estimate D2E/DX2 ! - ! D53 D(7,3,4,10) 89.3265 estimate D2E/DX2 ! - ! D54 D(8,3,4,5) 87.5968 estimate D2E/DX2 ! - ! D55 D(8,3,4,9) -155.0506 estimate D2E/DX2 ! - ! D56 D(8,3,4,10) -34.7918 estimate D2E/DX2 ! - ! D57 D(2,3,7,15) 179.4417 estimate D2E/DX2 ! - ! D58 D(2,3,7,16) -60.8428 estimate D2E/DX2 ! - ! D59 D(2,3,7,17) 59.9156 estimate D2E/DX2 ! - ! D60 D(4,3,7,15) -62.3855 estimate D2E/DX2 ! - ! D61 D(4,3,7,16) 57.33 estimate D2E/DX2 ! - ! D62 D(4,3,7,17) 178.0884 estimate D2E/DX2 ! - ! D63 D(8,3,7,15) 62.196 estimate D2E/DX2 ! - ! D64 D(8,3,7,16) -178.0885 estimate D2E/DX2 ! - ! D65 D(8,3,7,17) -57.3301 estimate D2E/DX2 ! - ! D66 D(3,4,5,6) 37.3626 estimate D2E/DX2 ! - ! D67 D(3,4,5,11) 158.1471 estimate D2E/DX2 ! - ! D68 D(3,4,5,12) -79.7346 estimate D2E/DX2 ! - ! D69 D(9,4,5,6) -79.697 estimate D2E/DX2 ! - ! D70 D(9,4,5,11) 41.0875 estimate D2E/DX2 ! - ! D71 D(9,4,5,12) 163.2058 estimate D2E/DX2 ! - ! D72 D(10,4,5,6) 158.5717 estimate D2E/DX2 ! - ! D73 D(10,4,5,11) -80.6438 estimate D2E/DX2 ! - ! D74 D(10,4,5,12) 41.4745 estimate D2E/DX2 ! - ! D75 D(4,5,6,2) -34.4003 estimate D2E/DX2 ! - ! D76 D(4,5,6,13) -153.0722 estimate D2E/DX2 ! - ! D77 D(4,5,6,14) 83.9706 estimate D2E/DX2 ! - ! D78 D(11,5,6,2) -155.9669 estimate D2E/DX2 ! - ! D79 D(11,5,6,13) 85.3612 estimate D2E/DX2 ! - ! D80 D(11,5,6,14) -37.596 estimate D2E/DX2 ! - ! D81 D(12,5,6,2) 82.7875 estimate D2E/DX2 ! - ! D82 D(12,5,6,13) -35.8844 estimate D2E/DX2 ! - ! D83 D(12,5,6,14) -158.8416 estimate D2E/DX2 ! - ! D84 D(1,18,21,19) -136.3056 estimate D2E/DX2 ! - ! D85 D(1,18,21,27) -13.3519 estimate D2E/DX2 ! - ! D86 D(1,18,21,28) 103.9721 estimate D2E/DX2 ! - ! D87 D(22,18,21,19) 36.8113 estimate D2E/DX2 ! - ! D88 D(22,18,21,27) 159.7651 estimate D2E/DX2 ! - ! D89 D(22,18,21,28) -82.911 estimate D2E/DX2 ! - ! D90 D(1,18,22,20) 132.3678 estimate D2E/DX2 ! - ! D91 D(1,18,22,29) -108.3963 estimate D2E/DX2 ! - ! D92 D(1,18,22,30) 10.5691 estimate D2E/DX2 ! - ! D93 D(21,18,22,20) -40.8918 estimate D2E/DX2 ! - ! D94 D(21,18,22,29) 78.3441 estimate D2E/DX2 ! - ! D95 D(21,18,22,30) -162.6905 estimate D2E/DX2 ! - ! D96 D(21,19,20,22) -6.0618 estimate D2E/DX2 ! - ! D97 D(21,19,20,25) 111.458 estimate D2E/DX2 ! - ! D98 D(21,19,20,26) -127.1791 estimate D2E/DX2 ! - ! D99 D(23,19,20,22) -125.4957 estimate D2E/DX2 ! - ! D100 D(23,19,20,25) -7.9759 estimate D2E/DX2 ! - ! D101 D(23,19,20,26) 113.387 estimate D2E/DX2 ! - ! D102 D(24,19,20,22) 113.933 estimate D2E/DX2 ! - ! D103 D(24,19,20,25) -128.5472 estimate D2E/DX2 ! - ! D104 D(24,19,20,26) -7.1843 estimate D2E/DX2 ! - ! D105 D(20,19,21,18) -17.7008 estimate D2E/DX2 ! - ! D106 D(20,19,21,27) -136.1663 estimate D2E/DX2 ! - ! D107 D(20,19,21,28) 100.4813 estimate D2E/DX2 ! - ! D108 D(23,19,21,18) 101.5982 estimate D2E/DX2 ! - ! D109 D(23,19,21,27) -16.8673 estimate D2E/DX2 ! - ! D110 D(23,19,21,28) -140.2197 estimate D2E/DX2 ! - ! D111 D(24,19,21,18) -138.6146 estimate D2E/DX2 ! - ! D112 D(24,19,21,27) 102.9199 estimate D2E/DX2 ! - ! D113 D(24,19,21,28) -20.4326 estimate D2E/DX2 ! - ! D114 D(19,20,22,18) 27.9567 estimate D2E/DX2 ! - ! D115 D(19,20,22,29) -89.959 estimate D2E/DX2 ! - ! D116 D(19,20,22,30) 145.9334 estimate D2E/DX2 ! - ! D117 D(25,20,22,18) -90.413 estimate D2E/DX2 ! - ! D118 D(25,20,22,29) 151.6713 estimate D2E/DX2 ! - ! D119 D(25,20,22,30) 27.5637 estimate D2E/DX2 ! - ! D120 D(26,20,22,18) 149.7327 estimate D2E/DX2 ! - ! D121 D(26,20,22,29) 31.817 estimate D2E/DX2 ! - ! D122 D(26,20,22,30) -92.2906 estimate D2E/DX2 ! - ! D123 D(18,22,46,44) 42.0408 estimate D2E/DX2 ! - ! D124 D(20,22,46,44) -70.6497 estimate D2E/DX2 ! - ! D125 D(29,22,46,44) 164.0111 estimate D2E/DX2 ! - ! D126 D(1,31,34,32) 120.6277 estimate D2E/DX2 ! - ! D127 D(1,31,34,40) -120.2272 estimate D2E/DX2 ! - ! D128 D(1,31,34,41) -1.3105 estimate D2E/DX2 ! - ! D129 D(35,31,34,32) -25.741 estimate D2E/DX2 ! - ! D130 D(35,31,34,40) 93.404 estimate D2E/DX2 ! - ! D131 D(35,31,34,41) -147.6792 estimate D2E/DX2 ! - ! D132 D(1,31,35,33) -147.0831 estimate D2E/DX2 ! - ! D133 D(1,31,35,42) -26.4377 estimate D2E/DX2 ! - ! D134 D(1,31,35,43) 90.9721 estimate D2E/DX2 ! - ! D135 D(34,31,35,33) 2.8521 estimate D2E/DX2 ! - ! D136 D(34,31,35,42) 123.4976 estimate D2E/DX2 ! - ! D137 D(34,31,35,43) -119.0926 estimate D2E/DX2 ! - ! D138 D(34,32,33,35) -34.9613 estimate D2E/DX2 ! - ! D139 D(34,32,33,38) 82.7969 estimate D2E/DX2 ! - ! D140 D(34,32,33,39) -156.0931 estimate D2E/DX2 ! - ! D141 D(36,32,33,35) -156.0145 estimate D2E/DX2 ! - ! D142 D(36,32,33,38) -38.2564 estimate D2E/DX2 ! - ! D143 D(36,32,33,39) 82.8536 estimate D2E/DX2 ! - ! D144 D(37,32,33,35) 81.6257 estimate D2E/DX2 ! - ! D145 D(37,32,33,38) -160.6161 estimate D2E/DX2 ! - ! D146 D(37,32,33,39) -39.5061 estimate D2E/DX2 ! - ! D147 D(33,32,34,31) 37.5842 estimate D2E/DX2 ! - ! D148 D(33,32,34,40) -80.549 estimate D2E/DX2 ! - ! D149 D(33,32,34,41) 155.6093 estimate D2E/DX2 ! - ! D150 D(36,32,34,31) 159.0547 estimate D2E/DX2 ! - ! D151 D(36,32,34,40) 40.9215 estimate D2E/DX2 ! - ! D152 D(36,32,34,41) -82.9203 estimate D2E/DX2 ! - ! D153 D(37,32,34,31) -79.839 estimate D2E/DX2 ! - ! D154 D(37,32,34,40) 162.0277 estimate D2E/DX2 ! - ! D155 D(37,32,34,41) 38.186 estimate D2E/DX2 ! - ! D156 D(32,33,35,31) 20.7977 estimate D2E/DX2 ! - ! D157 D(32,33,35,42) -96.8123 estimate D2E/DX2 ! - ! D158 D(32,33,35,43) 140.3281 estimate D2E/DX2 ! - ! D159 D(38,33,35,31) -96.6349 estimate D2E/DX2 ! - ! D160 D(38,33,35,42) 145.7552 estimate D2E/DX2 ! - ! D161 D(38,33,35,43) 22.8956 estimate D2E/DX2 ! - ! D162 D(39,33,35,31) 142.8342 estimate D2E/DX2 ! - ! D163 D(39,33,35,42) 25.2243 estimate D2E/DX2 ! - ! D164 D(39,33,35,43) -97.6354 estimate D2E/DX2 ! - ! D165 D(45,44,46,30) -38.2894 estimate D2E/DX2 ! - ! D166 D(47,44,46,30) 141.7928 estimate D2E/DX2 ! - ! D167 D(48,44,46,30) -127.5619 estimate D2E/DX2 ! - ! D168 D(50,44,46,30) 51.1573 estimate D2E/DX2 ! - ! D169 D(52,51,54,1) -145.9614 estimate D2E/DX2 ! - ! D170 D(55,51,54,1) -55.9343 estimate D2E/DX2 ! - ! D171 D(56,51,54,1) 123.9817 estimate D2E/DX2 ! - ! D172 D(57,51,54,1) 34.0127 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 342 maximum allowed number of steps= 342. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Tue Mar 26 01:01:41 2024, MaxMem= 6442450944 cpu: 1.0 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l202.exe) - Stoichiometry C13H26F12NaO3P2(1-) - Framework group C1[X(C13H26F12NaO3P2)] - Deg. of freedom 165 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 11 0 -0.162430 -0.058454 -0.663668 - 2 8 0 -0.427027 2.252761 -0.568825 - 3 6 0 0.517902 3.194750 -0.018070 - 4 6 0 -0.119962 4.565011 -0.224026 - 5 6 0 -0.998158 4.350045 -1.450929 - 6 6 0 -1.507300 2.939120 -1.211971 - 7 6 0 0.812636 2.841413 1.422358 - 8 1 0 1.437265 3.111351 -0.608587 - 9 1 0 -0.736822 4.821065 0.642638 - 10 1 0 0.628341 5.346720 -0.353417 - 11 1 0 -1.807569 5.074447 -1.538804 - 12 1 0 -0.398431 4.389379 -2.363254 - 13 1 0 -1.763447 2.400523 -2.125363 - 14 1 0 -2.381785 2.930440 -0.553743 - 15 1 0 1.535305 3.546998 1.839041 - 16 1 0 -0.103493 2.887463 2.017523 - 17 1 0 1.235170 1.837790 1.496729 - 18 8 0 -0.049144 -0.667473 1.584482 - 19 6 0 0.019319 0.074717 3.821979 - 20 6 0 1.341760 -0.632434 3.461015 - 21 6 0 -0.906637 -0.245708 2.642219 - 22 6 0 0.997684 -1.412271 2.195338 - 23 1 0 0.168680 1.149904 3.922041 - 24 1 0 -0.402563 -0.290492 4.758283 - 25 1 0 2.123813 0.095188 3.241817 - 26 1 0 1.701470 -1.286661 4.254936 - 27 1 0 -1.489877 0.600469 2.279859 - 28 1 0 -1.597932 -1.060343 2.887783 - 29 1 0 0.632469 -2.420715 2.436349 - 30 1 0 1.820909 -1.486351 1.485399 - 31 8 0 0.056730 -2.312327 -1.288322 - 32 6 0 1.477598 -4.071630 -0.707741 - 33 6 0 0.043601 -4.546186 -0.480426 - 34 6 0 1.268405 -2.948246 -1.704670 - 35 6 0 -0.761762 -3.249877 -0.568932 - 36 1 0 2.135222 -4.853398 -1.087045 - 37 1 0 1.907940 -3.672950 0.214234 - 38 1 0 -0.252720 -5.235541 -1.273813 - 39 1 0 -0.097863 -5.050268 0.475192 - 40 1 0 1.145271 -3.341964 -2.720903 - 41 1 0 2.061790 -2.200860 -1.703334 - 42 1 0 -0.970306 -2.822250 0.415219 - 43 1 0 -1.709084 -3.375245 -1.097576 - 44 15 0 3.793768 0.244684 -0.472795 - 45 9 0 2.155635 0.197805 -0.575505 - 46 9 0 3.789197 -1.300604 0.015752 - 47 9 0 5.401551 0.286904 -0.373219 - 48 9 0 3.883621 -0.247171 -2.010468 - 49 9 0 3.764420 1.783893 -0.962736 - 50 9 0 3.667863 0.727516 1.064718 - 51 15 0 -3.977237 -0.239311 -0.254533 - 52 9 0 -4.429713 -1.389008 -1.295904 - 53 9 0 -5.455594 -0.216799 0.391284 - 54 9 0 -2.472275 -0.261729 -0.912501 - 55 9 0 -3.517152 -1.375057 0.800380 - 56 9 0 -4.407632 0.896918 -1.319752 - 57 9 0 -3.495253 0.911975 0.777233 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.1575696 0.0873946 0.0728318 - Leave Link 202 at Tue Mar 26 01:01:41 2024, MaxMem= 6442450944 cpu: 0.9 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l301.exe) - Standard basis: 6-311++G(d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 919 symmetry adapted cartesian basis functions of A symmetry. - There are 888 symmetry adapted basis functions of A symmetry. - 888 basis functions, 1392 primitive gaussians, 919 cartesian basis functions - 139 alpha electrons 139 beta electrons - nuclear repulsion energy 4786.7086975804 Hartrees. - IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 - ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Mar 26 01:01:41 2024, MaxMem= 6442450944 cpu: 1.7 elap: 0.1 - (Enter /gpfs/software/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 888 RedAO= T EigKep= 1.95D-06 NBF= 888 - NBsUse= 888 1.00D-06 EigRej= -1.00D+00 NBFU= 888 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 900 900 900 900 900 MxSgAt= 57 MxSgA2= 57. - Leave Link 302 at Tue Mar 26 01:01:43 2024, MaxMem= 6442450944 cpu: 43.5 elap: 1.6 - (Enter /gpfs/software/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Tue Mar 26 01:01:43 2024, MaxMem= 6442450944 cpu: 4.3 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l401.exe) - ExpMin= 7.60D-03 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -2779.03610644294 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Tue Mar 26 01:01:47 2024, MaxMem= 6442450944 cpu: 99.0 elap: 3.6 - (Enter /gpfs/software/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 6442450944 LenX= 6440725879 LenY= 6439880399 - Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -2777.83932004661 - DIIS: error= 3.37D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -2777.83932004661 IErMin= 1 ErrMin= 3.37D-02 - ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D+00 BMatP= 1.22D+00 - IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.251 Goal= None Shift= 0.000 - GapD= 0.251 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=8.03D-03 MaxDP=1.83D+00 OVMax= 1.59D-01 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 3.37D-03 CP: 1.11D+00 - E= -2778.17887410925 Delta-E= -0.339554062633 Rises=F Damp=T - DIIS: error= 5.52D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -2778.17887410925 IErMin= 2 ErrMin= 5.52D-03 - ErrMax= 5.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-02 BMatP= 1.22D+00 - IDIUse=3 WtCom= 9.45D-01 WtEn= 5.52D-02 - Coeff-Com: 0.777D-01 0.922D+00 - Coeff-En: 0.158D+00 0.842D+00 - Coeff: 0.821D-01 0.918D+00 - Gap= 0.256 Goal= None Shift= 0.000 - RMSDP=2.06D-03 MaxDP=3.46D-01 DE=-3.40D-01 OVMax= 9.80D-02 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.73D-03 CP: 1.08D+00 7.18D-01 - E= -2778.63105927213 Delta-E= -0.452185162882 Rises=F Damp=F - DIIS: error= 3.27D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -2778.63105927213 IErMin= 3 ErrMin= 3.27D-03 - ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-02 BMatP= 6.49D-02 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 - Coeff-Com: -0.241D-01 0.259D+00 0.765D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.233D-01 0.250D+00 0.773D+00 - Gap= 0.240 Goal= None Shift= 0.000 - RMSDP=5.44D-04 MaxDP=6.47D-02 DE=-4.52D-01 OVMax= 1.53D-02 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.79D-04 CP: 1.09D+00 7.85D-01 8.23D-01 - E= -2778.63705438390 Delta-E= -0.005995111767 Rises=F Damp=F - DIIS: error= 1.63D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -2778.63705438390 IErMin= 4 ErrMin= 1.63D-03 - ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-03 BMatP= 1.32D-02 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 - Coeff-Com: -0.162D-01 0.797D-01 0.400D+00 0.536D+00 - Coeff-En: 0.000D+00 0.000D+00 0.203D+00 0.797D+00 - Coeff: -0.159D-01 0.784D-01 0.397D+00 0.540D+00 - Gap= 0.248 Goal= None Shift= 0.000 - RMSDP=3.05D-04 MaxDP=6.01D-02 DE=-6.00D-03 OVMax= 8.93D-03 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 2.23D-04 CP: 1.08D+00 7.79D-01 8.55D-01 7.23D-01 - E= -2778.63962904730 Delta-E= -0.002574663404 Rises=F Damp=F - DIIS: error= 6.18D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -2778.63962904730 IErMin= 5 ErrMin= 6.18D-04 - ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 3.81D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 - Coeff-Com: -0.620D-02 0.122D-01 0.129D+00 0.295D+00 0.570D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.328D-01 0.967D+00 - Coeff: -0.617D-02 0.121D-01 0.128D+00 0.294D+00 0.572D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=8.46D-05 MaxDP=1.27D-02 DE=-2.57D-03 OVMax= 2.63D-03 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.32D-05 CP: 1.08D+00 7.80D-01 8.66D-01 7.39D-01 6.89D-01 - E= -2778.63990560963 Delta-E= -0.000276562333 Rises=F Damp=F - DIIS: error= 7.54D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -2778.63990560963 IErMin= 6 ErrMin= 7.54D-05 - ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 4.26D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-02 0.341D-02 0.484D-01 0.124D+00 0.281D+00 0.546D+00 - Coeff: -0.240D-02 0.341D-02 0.484D-01 0.124D+00 0.281D+00 0.546D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=1.10D-05 MaxDP=1.37D-03 DE=-2.77D-04 OVMax= 5.61D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.51D-06 CP: 1.08D+00 7.79D-01 8.68D-01 7.30D-01 6.91D-01 - CP: 8.66D-01 - E= -2778.63991530162 Delta-E= -0.000009691986 Rises=F Damp=F - DIIS: error= 9.92D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -2778.63991530162 IErMin= 7 ErrMin= 9.92D-06 - ErrMax= 9.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.30D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-03 0.159D-03 0.528D-02 0.171D-01 0.466D-01 0.167D+00 - Coeff-Com: 0.764D+00 - Coeff: -0.293D-03 0.159D-03 0.528D-02 0.171D-01 0.466D-01 0.167D+00 - Coeff: 0.764D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=3.03D-06 MaxDP=5.96D-04 DE=-9.69D-06 OVMax= 7.66D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.96D-06 CP: 1.08D+00 7.79D-01 8.68D-01 7.34D-01 6.90D-01 - CP: 8.54D-01 7.94D-01 - E= -2778.63991550921 Delta-E= -0.000000207591 Rises=F Damp=F - DIIS: error= 5.42D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -2778.63991550921 IErMin= 8 ErrMin= 5.42D-06 - ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 2.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-04-0.127D-03-0.756D-03-0.253D-03 0.262D-02 0.384D-01 - Coeff-Com: 0.338D+00 0.622D+00 - Coeff: 0.110D-04-0.127D-03-0.756D-03-0.253D-03 0.262D-02 0.384D-01 - Coeff: 0.338D+00 0.622D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=1.09D-06 MaxDP=2.85D-04 DE=-2.08D-07 OVMax= 1.98D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 5.38D-07 CP: 1.08D+00 7.79D-01 8.68D-01 7.34D-01 6.92D-01 - CP: 8.61D-01 8.65D-01 7.87D-01 - E= -2778.63991553281 Delta-E= -0.000000023596 Rises=F Damp=F - DIIS: error= 1.61D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -2778.63991553281 IErMin= 9 ErrMin= 1.61D-06 - ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.248D-04-0.696D-04-0.797D-03-0.145D-02-0.254D-02 0.523D-02 - Coeff-Com: 0.102D+00 0.313D+00 0.585D+00 - Coeff: 0.248D-04-0.696D-04-0.797D-03-0.145D-02-0.254D-02 0.523D-02 - Coeff: 0.102D+00 0.313D+00 0.585D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=2.83D-07 MaxDP=8.19D-05 DE=-2.36D-08 OVMax= 6.32D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.76D-07 CP: 1.08D+00 7.79D-01 8.68D-01 7.33D-01 6.92D-01 - CP: 8.67D-01 8.65D-01 7.76D-01 9.10D-01 - E= -2778.63991553581 Delta-E= -0.000000003003 Rises=F Damp=F - DIIS: error= 2.75D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -2778.63991553581 IErMin=10 ErrMin= 2.75D-07 - ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 4.76D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.735D-05-0.174D-04-0.256D-03-0.503D-03-0.109D-02 0.152D-03 - Coeff-Com: 0.199D-01 0.908D-01 0.252D+00 0.639D+00 - Coeff: 0.735D-05-0.174D-04-0.256D-03-0.503D-03-0.109D-02 0.152D-03 - Coeff: 0.199D-01 0.908D-01 0.252D+00 0.639D+00 - Gap= 0.245 Goal= None Shift= 0.000 - RMSDP=9.01D-08 MaxDP=2.37D-05 DE=-3.00D-09 OVMax= 2.07D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 3.23D-08 CP: 1.08D+00 7.79D-01 8.68D-01 7.33D-01 6.92D-01 - CP: 8.66D-01 8.65D-01 7.94D-01 8.71D-01 7.79D-01 diff --git a/tests/files/gaussian/walltime.out.gz b/tests/files/gaussian/walltime.out.gz new file mode 100644 index 00000000..bc917a8f Binary files /dev/null and b/tests/files/gaussian/walltime.out.gz differ diff --git a/tests/files/gaussian/zmatrix.out b/tests/files/gaussian/zmatrix.out deleted file mode 100644 index fb5a4ab0..00000000 --- a/tests/files/gaussian/zmatrix.out +++ /dev/null @@ -1,132 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /gpfs/software/gaussian/g16/l1.exe "/gpfs/scratch/ratwi/tests/Custodian/zmatrix/Gau-23366.inp" -scrdir="/gpfs/scratch/ratwi/tests/Custodian/zmatrix/" - Entering Link 1 = /gpfs/software/gaussian/g16/l1.exe PID= 23367. - - Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision C.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. - - ****************************************** - Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 - 18-Mar-2024 - ****************************************** - %chk=Optimization.chk - %mem=48GB - %NProcShared=28 - Will use up to 28 processors via shared memory. - ----------------------------------------- - #P PBE1PBE/6-31+G* opt scf=(maxcycle=100) - ----------------------------------------- - 1/18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4//1; - 5/5=2,7=100,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-13/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=100,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Mon Mar 18 17:56:40 2024, MaxMem= 6442450944 cpu: 6.1 elap: 0.2 - (Enter /gpfs/software/gaussian/g16/l101.exe) - --------- - H10 C4 O2 - --------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -1.678 -0.723 0.319 - C -2.188 -1.963 0.789 - C -0.258 -0.683 0.309 - C 0.152 0.687 -0.221 - O 1.572 0.727 -0.231 - C 2.092 1.957 -0.701 - H -1.482 -1.948 1.593 - H -1.768 -2.882 0.437 - H 0.142 -1.473 -0.351 - H 0.142 -0.833 1.319 - H -0.248 1.477 0.439 - H -0.248 0.837 -1.231 - H 1.751 2.752 -0.072 - H 1.757 2.126 -1.703 - H 3.161 1.922 -0.684 - H -2.894 -1.978 -0.015 - End of file in ZSymb. - Error termination via Lnk1e in /gpfs/software/gaussian/g16/l101.exe at Mon Mar 18 17:56:41 2024. - Job cpu time: 0 days 0 hours 0 minutes 16.3 seconds. - Elapsed time: 0 days 0 hours 0 minutes 0.6 seconds. - File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 16 diff --git a/tests/files/gaussian/zmatrix.out.gz b/tests/files/gaussian/zmatrix.out.gz new file mode 100644 index 00000000..ecda00b8 Binary files /dev/null and b/tests/files/gaussian/zmatrix.out.gz differ diff --git a/tests/gaussian/test_handlers.py b/tests/gaussian/test_handlers.py index c300f64f..9ca95854 100644 --- a/tests/gaussian/test_handlers.py +++ b/tests/gaussian/test_handlers.py @@ -1,4 +1,6 @@ import datetime +import glob +import gzip import os import shutil from unittest import TestCase @@ -18,12 +20,20 @@ CWD = os.getcwd() +def gunzip_file(gauss_file): + output_file = os.path.splitext(gauss_file)[0] + with gzip.open(gauss_file, "rb") as f_in, open(output_file, "wb") as f_out: + shutil.copyfileobj(f_in, f_out) + return output_file + + class TestGaussianErrorHandler(TestCase): def setUp(self): os.makedirs(SCR_DIR) os.chdir(SCR_DIR) def test_opt_steps_cycles(self): + gunzip_file(f"{TEST_DIR}/opt_steps_cycles.out.gz") for file in ["opt_steps_cycles.com", "opt_steps_cycles.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -40,6 +50,7 @@ def test_opt_steps_cycles(self): ] def test_opt_steps_from_structure(self): + gunzip_file(f"{TEST_DIR}/opt_steps_from_structure.out.gz") for file in ["opt_steps_from_structure.com", "opt_steps_from_structure.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -53,6 +64,7 @@ def test_opt_steps_from_structure(self): assert dct["actions"] == [{"structure": "from_final_structure"}] def test_opt_steps_int_grid(self): + gunzip_file(f"{TEST_DIR}/opt_steps_int_grid.out.gz") for file in ["opt_steps_int_grid.com", "opt_steps_int_grid.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -66,6 +78,7 @@ def test_opt_steps_int_grid(self): assert dct["actions"] == [{"integral": "ultra_fine"}] def test_opt_steps_better_guess(self): + gunzip_file(f"{TEST_DIR}/opt_steps_better_guess.out.gz") for file in ["opt_steps_better_guess.com", "opt_steps_better_guess.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -84,6 +97,7 @@ def test_opt_steps_better_guess(self): GaussianErrorHandler.activate_better_guess = False def test_scf_convergence_cycles(self): + gunzip_file(f"{TEST_DIR}/scf_convergence_cycles.out.gz") for file in ["scf_convergence_cycles.com", "scf_convergence_cycles.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -97,6 +111,7 @@ def test_scf_convergence_cycles(self): assert dct["actions"] == [{"scf_max_cycles": 100}] def test_scf_convergence_algorithm(self): + gunzip_file(f"{TEST_DIR}/scf_convergence_algorithm.out.gz") for file in ["scf_convergence_algorithm.com", "scf_convergence_algorithm.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -110,6 +125,7 @@ def test_scf_convergence_algorithm(self): assert dct["actions"] == [{"scf_algorithm": "xqc"}] def test_scf_convergence_better_guess(self): + gunzip_file(f"{TEST_DIR}/scf_convergence_better_guess.out.gz") for file in [ "scf_convergence_better_guess.com", "scf_convergence_better_guess.out", @@ -132,6 +148,7 @@ def test_scf_convergence_better_guess(self): GaussianErrorHandler.activate_better_guess = False def test_linear_bend(self): + gunzip_file(f"{TEST_DIR}/linear_bend.out.gz") for file in ["linear_bend.com", "linear_bend.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -144,6 +161,7 @@ def test_linear_bend(self): assert dct["actions"] == [{"coords": "rebuild_redundant_internals"}] def test_solute_solvent_surface(self): + gunzip_file(f"{TEST_DIR}/solute_solvent_surface.out.gz") for file in ["solute_solvent_surface.com", "solute_solvent_surface.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -159,6 +177,7 @@ def test_internal_coords(self): pass def test_blank_line(self): + gunzip_file(f"{TEST_DIR}/zmatrix.out.gz") for file in ["zmatrix.com", "zmatrix.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -171,6 +190,7 @@ def test_blank_line(self): assert dct["actions"] == [{"blank_lines": "rewrite_input_file"}] def test_missing_mol(self): + gunzip_file(f"{TEST_DIR}/missing_mol.out.gz") for file in ["missing_mol.com", "missing_mol.out", "Optimization.chk"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -183,6 +203,7 @@ def test_missing_mol(self): assert dct["actions"] == [{"mol": "get_from_checkpoint"}] def test_found_coords(self): + gunzip_file(f"{TEST_DIR}/found_coords.out.gz") for file in ["found_coords.com", "found_coords.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -195,6 +216,7 @@ def test_found_coords(self): assert dct["actions"] == [{"mol": "remove_from_input"}] def test_coords_dict_geom(self): + gunzip_file(f"{TEST_DIR}/coords_dict_geom.out.gz") for file in ["coords_dict_geom.com", "coords_dict_geom.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -207,6 +229,7 @@ def test_coords_dict_geom(self): assert dct["actions"] == [{"coords": "remove_connectivity"}] def test_coords_string_geom(self): + gunzip_file(f"{TEST_DIR}/coords_string_geom.out.gz") for file in ["coords_string_geom.com", "coords_string_geom.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -219,6 +242,7 @@ def test_coords_string_geom(self): assert dct["actions"] == [{"coords": "remove_connectivity"}] def test_missing_file(self): + gunzip_file(f"{TEST_DIR}/missing_file.out.gz") for file in ["missing_file.com", "missing_file.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -231,6 +255,7 @@ def test_missing_file(self): assert dct["actions"] is None def test_bad_file(self): + gunzip_file(f"{TEST_DIR}/bad_file.out.gz") for file in ["bad_file.com", "bad_file.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -243,6 +268,7 @@ def test_bad_file(self): assert dct["actions"] is None def test_coord_inputs(self): + gunzip_file(f"{TEST_DIR}/coord_inputs.out.gz") for file in ["coord_inputs.com", "coord_inputs.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -255,6 +281,7 @@ def test_coord_inputs(self): assert dct["actions"] == [{"coords": "use_zmatrix_format"}] def test_syntax(self): + gunzip_file(f"{TEST_DIR}/syntax.out.gz") for file in ["syntax.com", "syntax.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -267,6 +294,7 @@ def test_syntax(self): assert dct["actions"] is None def test_insufficient_memory(self): + gunzip_file(f"{TEST_DIR}/insufficient_memory.out.gz") for file in ["insufficient_memory.com", "insufficient_memory.out"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") handler = GaussianErrorHandler( @@ -281,6 +309,9 @@ def test_insufficient_memory(self): def tearDown(self): os.chdir(CWD) shutil.rmtree(SCR_DIR) + files_to_remove = glob.glob(f"{TEST_DIR}/*.out") + for file_path in files_to_remove: + os.remove(file_path) class TestWallTimeErrorHandler(TestCase): @@ -288,6 +319,7 @@ def setUp(self): os.makedirs(SCR_DIR) os.chdir(SCR_DIR) os.environ.pop("JOB_START_TIME", None) + gunzip_file(f"{TEST_DIR}/walltime.out.gz") for file in ["walltime.com", "walltime.out", "Gau-mock.rwf"]: shutil.copyfile(f"{TEST_DIR}/{file}", f"{SCR_DIR}/{file}") @@ -334,3 +366,6 @@ def test_walltime_check_and_correct(self): def tearDown(self): os.chdir(CWD) shutil.rmtree(SCR_DIR) + files_to_remove = glob.glob(f"{TEST_DIR}/*.out") + for file_path in files_to_remove: + os.remove(file_path) diff --git a/tests/gaussian/test_jobs.py b/tests/gaussian/test_jobs.py index ad021703..e0417cdb 100644 --- a/tests/gaussian/test_jobs.py +++ b/tests/gaussian/test_jobs.py @@ -1,3 +1,5 @@ +import glob +import gzip import os import shutil from unittest import TestCase @@ -34,6 +36,9 @@ def setUp(self): def tearDown(self): os.chdir(CWD) shutil.rmtree(SCR_DIR) + files_to_remove = glob.glob(f"{TEST_DIR}/*.out") + for file_path in files_to_remove: + os.remove(file_path) def test_normal(self): g = GaussianJob( @@ -46,6 +51,8 @@ def test_normal(self): ) g.setup() assert os.path.exists(f"{SCR_DIR}/test.com.orig") + with gzip.open(f"{TEST_DIR}/mol_opt.out.gz", "rb") as f_in, open(f"{TEST_DIR}/mol_opt.out", "wb") as f_out: + shutil.copyfileobj(f_in, f_out) shutil.copy(f"{TEST_DIR}/mol_opt.out", f"{SCR_DIR}/test.out") g.postprocess() assert os.path.exists(f"{SCR_DIR}/test.com{self.suffix}") @@ -65,6 +72,8 @@ def test_better_guess(self): assert len(jobs) == 1, "One job should be generated under normal conditions." jobs[0].setup() assert os.path.exists(f"{SCR_DIR}/test.com.orig") + with gzip.open(f"{TEST_DIR}/mol_opt.out.gz", "rb") as f_in, open(f"{TEST_DIR}/mol_opt.out", "wb") as f_out: + shutil.copyfileobj(f_in, f_out) shutil.copy(f"{TEST_DIR}/mol_opt.out", f"{SCR_DIR}/test.out") jobs[0].postprocess() assert os.path.exists(f"{SCR_DIR}/test.com.guess1")