From 2e7560fddf92235af9e59e9f8d5396968b2edf4d Mon Sep 17 00:00:00 2001 From: MeliodusSama Date: Tue, 22 Oct 2024 14:17:56 +0530 Subject: [PATCH] Create 13564 I copy pasted all the ORCA and Gaussian input as well as output files in this folder named 13564 (which is the my question number I asked on MatterModellingStackexchange). Please add the folder to the repository. --- 13564 | 1711 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 1711 insertions(+) create mode 100644 13564 diff --git a/13564 b/13564 new file mode 100644 index 0000000..1f66ad0 --- /dev/null +++ b/13564 @@ -0,0 +1,1711 @@ +N2 molecule with the bond length of 1.092A at the level of theory B3LYP/cc-pV5Z + +ORCA Input for the problem : +%pal nprocs 4 end +%maxcore 1000 +! RKS B3LYP def2/J TightSCF noTRAH defgrid3 +%scf + Thresh 1e-12 + Tcut 1e-14 + CNVDamp False +end +%coords + Units = angs + Charge = 0 + Mult = 1 + Coords + N 0.00000000 0.00000000 0.00000000 + NewGTO + S 10 + 1 1.29200000E+05 2.62721707E-05 + 2 1.93500000E+04 2.07024705E-04 + 3 4.40400000E+03 1.08451520E-03 + 4 1.24800000E+03 4.54508552E-03 + 5 4.08000000E+02 1.61626394E-02 + 6 1.48200000E+02 4.92519129E-02 + 7 5.85000000E+01 1.26228322E-01 + 8 2.45900000E+01 2.58197639E-01 + 9 1.08100000E+01 3.79768430E-01 + 10 4.88200000E+00 3.01901920E-01 + S 10 + 1 1.29200000E+05 -1.82354983E-05 + 2 1.93500000E+04 -1.30687738E-04 + 3 4.40400000E+03 -6.89909688E-04 + 4 1.24800000E+03 -2.91160124E-03 + 5 4.08000000E+02 -1.03820771E-02 + 6 1.48200000E+02 -3.24196768E-02 + 7 5.85000000E+01 -8.59469430E-02 + 8 2.45900000E+01 -1.94572767E-01 + 9 1.08100000E+01 -3.46267800E-01 + 10 4.88200000E+00 -4.46754513E-01 + S 1 + 1 2.19500000E+00 1.00000000E+00 + S 1 + 1 8.71500000E-01 1.00000000E+00 + S 1 + 1 3.50400000E-01 1.00000000E+00 + S 1 + 1 1.39700000E-01 1.00000000E+00 + P 4 + 1 1.47000000E+02 6.49822379E-03 + 2 3.47600000E+01 5.15924001E-02 + 3 1.10000000E+01 2.39064700E-01 + 4 3.99500000E+00 7.88303025E-01 + P 1 + 1 1.58700000E+00 1.00000000E+00 + P 1 + 1 6.53300000E-01 1.00000000E+00 + P 1 + 1 2.68600000E-01 1.00000000E+00 + P 1 + 1 1.06700000E-01 1.00000000E+00 + D 1 + 1 4.64700000E+00 1.00000000E+00 + D 1 + 1 1.81300000E+00 1.00000000E+00 + D 1 + 1 7.07000000E-01 1.00000000E+00 + D 1 + 1 2.76000000E-01 1.00000000E+00 + F 1 + 1 2.94200000E+00 1.00000000E+00 + F 1 + 1 1.20400000E+00 1.00000000E+00 + F 1 + 1 4.93000000E-01 1.00000000E+00 + G 1 + 1 2.51100000E+00 1.00000000E+00 + G 1 + 1 9.42000000E-01 1.00000000E+00 + H 1 + 1 1.76800000E+00 1.00000000E+00 + end + N 0.00000000 0.00000000 1.09200000 + NewGTO + S 10 + 1 1.29200000E+05 2.62721707E-05 + 2 1.93500000E+04 2.07024705E-04 + 3 4.40400000E+03 1.08451520E-03 + 4 1.24800000E+03 4.54508552E-03 + 5 4.08000000E+02 1.61626394E-02 + 6 1.48200000E+02 4.92519129E-02 + 7 5.85000000E+01 1.26228322E-01 + 8 2.45900000E+01 2.58197639E-01 + 9 1.08100000E+01 3.79768430E-01 + 10 4.88200000E+00 3.01901920E-01 + S 10 + 1 1.29200000E+05 -1.82354983E-05 + 2 1.93500000E+04 -1.30687738E-04 + 3 4.40400000E+03 -6.89909688E-04 + 4 1.24800000E+03 -2.91160124E-03 + 5 4.08000000E+02 -1.03820771E-02 + 6 1.48200000E+02 -3.24196768E-02 + 7 5.85000000E+01 -8.59469430E-02 + 8 2.45900000E+01 -1.94572767E-01 + 9 1.08100000E+01 -3.46267800E-01 + 10 4.88200000E+00 -4.46754513E-01 + S 1 + 1 2.19500000E+00 1.00000000E+00 + S 1 + 1 8.71500000E-01 1.00000000E+00 + S 1 + 1 3.50400000E-01 1.00000000E+00 + S 1 + 1 1.39700000E-01 1.00000000E+00 + P 4 + 1 1.47000000E+02 6.49822379E-03 + 2 3.47600000E+01 5.15924001E-02 + 3 1.10000000E+01 2.39064700E-01 + 4 3.99500000E+00 7.88303025E-01 + P 1 + 1 1.58700000E+00 1.00000000E+00 + P 1 + 1 6.53300000E-01 1.00000000E+00 + P 1 + 1 2.68600000E-01 1.00000000E+00 + P 1 + 1 1.06700000E-01 1.00000000E+00 + D 1 + 1 4.64700000E+00 1.00000000E+00 + D 1 + 1 1.81300000E+00 1.00000000E+00 + D 1 + 1 7.07000000E-01 1.00000000E+00 + D 1 + 1 2.76000000E-01 1.00000000E+00 + F 1 + 1 2.94200000E+00 1.00000000E+00 + F 1 + 1 1.20400000E+00 1.00000000E+00 + F 1 + 1 4.93000000E-01 1.00000000E+00 + G 1 + 1 2.51100000E+00 1.00000000E+00 + G 1 + 1 9.42000000E-01 1.00000000E+00 + H 1 + 1 1.76800000E+00 1.00000000E+00 + end + end +end + +Orca Output for this file: + + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + +SCAN-COORDS +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pV5Z + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Na : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + +The basis set includes atom-specific modifications. + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = /home/N2B3LYP1092_o.inp +| 1> %pal nprocs 4 end +| 2> %maxcore 1000 +| 3> ! RKS B3LYP/G cc-pV5Z noRI VeryTightSCF defgrid3 +| 4> %scf +| 5> Thresh 1e-12 +| 6> Tcut 1e-14 +| 7> CNVDamp False +| 8> end +| 9> %coords +| 10> Units = angs +| 11> Charge = 0 +| 12> Mult = 1 +| 13> Coords +| 14> N 0.00000000 0.00000000 0.00000000 +| 15> NewGTO +| 16> S 10 +| 17> 1 1.29200000E+05 2.62721707E-05 +| 18> 2 1.93500000E+04 2.07024705E-04 +| 19> 3 4.40400000E+03 1.08451520E-03 +| 20> 4 1.24800000E+03 4.54508552E-03 +| 21> 5 4.08000000E+02 1.61626394E-02 +| 22> 6 1.48200000E+02 4.92519129E-02 +| 23> 7 5.85000000E+01 1.26228322E-01 +| 24> 8 2.45900000E+01 2.58197639E-01 +| 25> 9 1.08100000E+01 3.79768430E-01 +| 26> 10 4.88200000E+00 3.01901920E-01 +| 27> S 10 +| 28> 1 1.29200000E+05 -1.82354983E-05 +| 29> 2 1.93500000E+04 -1.30687738E-04 +| 30> 3 4.40400000E+03 -6.89909688E-04 +| 31> 4 1.24800000E+03 -2.91160124E-03 +| 32> 5 4.08000000E+02 -1.03820771E-02 +| 33> 6 1.48200000E+02 -3.24196768E-02 +| 34> 7 5.85000000E+01 -8.59469430E-02 +| 35> 8 2.45900000E+01 -1.94572767E-01 +| 36> 9 1.08100000E+01 -3.46267800E-01 +| 37> 10 4.88200000E+00 -4.46754513E-01 +| 38> S 1 +| 39> 1 2.19500000E+00 1.00000000E+00 +| 40> S 1 +| 41> 1 8.71500000E-01 1.00000000E+00 +| 42> S 1 +| 43> 1 3.50400000E-01 1.00000000E+00 +| 44> S 1 +| 45> 1 1.39700000E-01 1.00000000E+00 +| 46> P 4 +| 47> 1 1.47000000E+02 6.49822379E-03 +| 48> 2 3.47600000E+01 5.15924001E-02 +| 49> 3 1.10000000E+01 2.39064700E-01 +| 50> 4 3.99500000E+00 7.88303025E-01 +| 51> P 1 +| 52> 1 1.58700000E+00 1.00000000E+00 +| 53> P 1 +| 54> 1 6.53300000E-01 1.00000000E+00 +| 55> P 1 +| 56> 1 2.68600000E-01 1.00000000E+00 +| 57> P 1 +| 58> 1 1.06700000E-01 1.00000000E+00 +| 59> D 1 +| 60> 1 4.64700000E+00 1.00000000E+00 +| 61> D 1 +| 62> 1 1.81300000E+00 1.00000000E+00 +| 63> D 1 +| 64> 1 7.07000000E-01 1.00000000E+00 +| 65> D 1 +| 66> 1 2.76000000E-01 1.00000000E+00 +| 67> F 1 +| 68> 1 2.94200000E+00 1.00000000E+00 +| 69> F 1 +| 70> 1 1.20400000E+00 1.00000000E+00 +| 71> F 1 +| 72> 1 4.93000000E-01 1.00000000E+00 +| 73> G 1 +| 74> 1 2.51100000E+00 1.00000000E+00 +| 75> G 1 +| 76> 1 9.42000000E-01 1.00000000E+00 +| 77> H 1 +| 78> 1 1.76800000E+00 1.00000000E+00 +| 79> end +| 80> N 0.00000000 0.00000000 1.09200000 +| 81> NewGTO +| 82> S 10 +| 83> 1 1.29200000E+05 2.62721707E-05 +| 84> 2 1.93500000E+04 2.07024705E-04 +| 85> 3 4.40400000E+03 1.08451520E-03 +| 86> 4 1.24800000E+03 4.54508552E-03 +| 87> 5 4.08000000E+02 1.61626394E-02 +| 88> 6 1.48200000E+02 4.92519129E-02 +| 89> 7 5.85000000E+01 1.26228322E-01 +| 90> 8 2.45900000E+01 2.58197639E-01 +| 91> 9 1.08100000E+01 3.79768430E-01 +| 92> 10 4.88200000E+00 3.01901920E-01 +| 93> S 10 +| 94> 1 1.29200000E+05 -1.82354983E-05 +| 95> 2 1.93500000E+04 -1.30687738E-04 +| 96> 3 4.40400000E+03 -6.89909688E-04 +| 97> 4 1.24800000E+03 -2.91160124E-03 +| 98> 5 4.08000000E+02 -1.03820771E-02 +| 99> 6 1.48200000E+02 -3.24196768E-02 +|100> 7 5.85000000E+01 -8.59469430E-02 +|101> 8 2.45900000E+01 -1.94572767E-01 +|102> 9 1.08100000E+01 -3.46267800E-01 +|103> 10 4.88200000E+00 -4.46754513E-01 +|104> S 1 +|105> 1 2.19500000E+00 1.00000000E+00 +|106> S 1 +|107> 1 8.71500000E-01 1.00000000E+00 +|108> S 1 +|109> 1 3.50400000E-01 1.00000000E+00 +|110> S 1 +|111> 1 1.39700000E-01 1.00000000E+00 +|112> P 4 +|113> 1 1.47000000E+02 6.49822379E-03 +|114> 2 3.47600000E+01 5.15924001E-02 +|115> 3 1.10000000E+01 2.39064700E-01 +|116> 4 3.99500000E+00 7.88303025E-01 +|117> P 1 +|118> 1 1.58700000E+00 1.00000000E+00 +|119> P 1 +|120> 1 6.53300000E-01 1.00000000E+00 +|121> P 1 +|122> 1 2.68600000E-01 1.00000000E+00 +|123> P 1 +|124> 1 1.06700000E-01 1.00000000E+00 +|125> D 1 +|126> 1 4.64700000E+00 1.00000000E+00 +|127> D 1 +|128> 1 1.81300000E+00 1.00000000E+00 +|129> D 1 +|130> 1 7.07000000E-01 1.00000000E+00 +|131> D 1 +|132> 1 2.76000000E-01 1.00000000E+00 +|133> F 1 +|134> 1 2.94200000E+00 1.00000000E+00 +|135> F 1 +|136> 1 1.20400000E+00 1.00000000E+00 +|137> F 1 +|138> 1 4.93000000E-01 1.00000000E+00 +|139> G 1 +|140> 1 2.51100000E+00 1.00000000E+00 +|141> G 1 +|142> 1 9.42000000E-01 1.00000000E+00 +|143> H 1 +|144> 1 1.76800000E+00 1.00000000E+00 +|145> end +|146> end +|147> end +|148> +|149> +|150> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 0.000000 0.000000 0.000000 + N 0.000000 0.000000 1.092000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 0.000000 0.000000 0.000000 + 1 N 7.0000 0 14.007 0.000000 0.000000 2.063581 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + N 1 0 0 1.092000000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + N 1 0 0 2.063580938242 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type N : 24s8p4d3f2g1h contracted to 6s5p4d3f2g1h pattern {10101111/41111/1111/111/11/1} + +Atom 0N basis set group => 1 +Atom 1N basis set group => 1 + +Checking for AutoStart: +The File: /home/N2B3LYP1092_o.gbw exists +Trying to determine its content: + ... Fine, the file contains calculation information + ... Fine, the calculation information was read + ... Fine, the file contains a basis set + ... Fine, the basis set was read + ... Fine, the file contains a geometry + ... Fine, the geometry was read + ... Fine, the file contains a set of orbitals + ... Fine, the orbitals can be read + => possible old guess file was deleted + => GBW file was renamed to GES file + => GES file is set as startup file + => Guess is set to MORead + ... now leaving AutoStart + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file /home/N2B3LYP1092_o.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 2 +Number of basis functions ... 198 +Number of shells ... 58 +Maximum angular momentum ... 5 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-12 +Primitive cut-off ... 1.000000e-14 +Primitive pair pre-selection threshold ... 1.000000e-14 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 58 +Calculating pre-screening integrals (ORCA) ... done ( 0.2 sec) Dimension = 42 +Organizing shell pair data ... done ( 0.1 sec) +Shell pair information +Total number of shell pairs ... 1711 +Shell pairs after pre-screening ... 1631 +Total number of primitive shell pairs ... 2092 +Primitive shell pairs kept ... 1958 + la=0 lb=0: 328 shell pairs + la=1 lb=0: 280 shell pairs + la=1 lb=1: 55 shell pairs + la=2 lb=0: 224 shell pairs + la=2 lb=1: 80 shell pairs + la=2 lb=2: 36 shell pairs + la=3 lb=0: 168 shell pairs + la=3 lb=1: 60 shell pairs + la=3 lb=2: 48 shell pairs + la=3 lb=3: 21 shell pairs + la=4 lb=0: 112 shell pairs + la=4 lb=1: 40 shell pairs + la=4 lb=2: 32 shell pairs + la=4 lb=3: 24 shell pairs + la=4 lb=4: 10 shell pairs + la=5 lb=0: 54 shell pairs + la=5 lb=1: 20 shell pairs + la=5 lb=2: 16 shell pairs + la=5 lb=3: 12 shell pairs + la=5 lb=4: 8 shell pairs + la=5 lb=5: 3 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 23.745131141667 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 50.4 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... /home/N2B3LYP1092_o + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 14 + Basis Dimension Dim .... 182 + Nuclear Repulsion ENuc .... 23.7451311417 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 2.000e-06 + Converg. threshold II (energy diff.) .... 1.000e-09 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... off + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-12 Eh + Primitive CutOff TCut .... 1.000e-14 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-09 Eh + 1-El. energy change .... 1.000e-06 Eh + Orbital Gradient TolG .... 2.000e-06 + Orbital Rotation angle TolX .... 2.000e-06 + DIIS Error TolErr .... 1.000e-08 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.653e-05 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: /home/N2B3LYP1092_o.ges +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.959 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 43936 +Total number of batches ... 688 +Average number of points per batch ... 63 +Average number of grid points per atom ... 21968 +Time for grid setup = 0.702 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -109.57980774 -109.5798077357 0.000224 0.000224 0.000448 0.000008 + *** Restarting incremental Fock matrix formation *** + 1 -109.57980808 -0.0000003425 0.000087 0.000059 0.000189 0.000004 + 2 -109.57980811 -0.0000000274 0.000042 0.000032 0.000051 0.000001 + 3 -109.57980812 -0.0000000157 0.000001 0.000002 0.000003 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -109.57980812 Eh -2981.81817 eV + +Components: +Nuclear Repulsion : 23.74513114 Eh 646.13787 eV +Electronic Energy : -133.32493926 Eh -3627.95604 eV +One Electron Energy: -194.82688659 Eh -5301.50911 eV +Two Electron Energy: 61.50194732 Eh 1673.55307 eV + +Virial components: +Potential Energy : -218.70449563 Eh -5951.25188 eV +Kinetic Energy : 109.12468751 Eh 2969.43371 eV +Virial Ratio : 2.00417065 + + +DFT components: +N(Alpha) : 6.999999420688 electrons +N(Beta) : 6.999999420688 electrons +N(Total) : 13.999998841376 electrons +E(X) : -10.463003327940 Eh +E(C) : -0.624296095143 Eh +E(XC) : -11.087299423084 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.2126e-11 Tolerance : 1.0000e-09 + Last MAX-Density change ... 1.0729e-06 Tolerance : 1.0000e-08 + Last RMS-Density change ... 1.6980e-08 Tolerance : 1.0000e-09 + Last Orbital Gradient ... 2.4542e-07 Tolerance : 2.0000e-06 + Last Orbital Rotation ... 1.2276e-07 Tolerance : 2.0000e-06 + + **** THE GBW FILE WAS UPDATED (/homeN2B3LYP1092_o.gbw) **** + **** DENSITY /home/N2B3LYP1092_o.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (/home/N2B3LYP1092_o.en.tmp) **** + **** THE GBW FILE WAS UPDATED (/home/N2B3LYP1092_o.gbw) **** + **** DENSITY /home/N2B3LYP1092_o.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -14.422037 -392.4436 + 1 2.0000 -14.420147 -392.3922 + 2 2.0000 -1.134425 -30.8693 + 3 2.0000 -0.557899 -15.1812 + 4 2.0000 -0.474832 -12.9208 + 5 2.0000 -0.474832 -12.9208 + 6 2.0000 -0.438912 -11.9434 + 7 0.0000 -0.032628 -0.8878 + 8 0.0000 -0.032628 -0.8878 + 9 0.0000 0.118616 3.2277 + 10 0.0000 0.168019 4.5720 + 11 0.0000 0.168019 4.5720 + 12 0.0000 0.197876 5.3845 + 13 0.0000 0.223276 6.0757 + 14 0.0000 0.281688 7.6651 + 15 0.0000 0.281688 7.6651 + 16 0.0000 0.468319 12.7436 + 17 0.0000 0.488917 13.3041 + 18 0.0000 0.488917 13.3041 + 19 0.0000 0.584036 15.8924 + 20 0.0000 0.731084 19.8938 + 21 0.0000 0.731084 19.8938 + 22 0.0000 0.783796 21.3282 + 23 0.0000 0.783796 21.3282 + 24 0.0000 0.792307 21.5598 + 25 0.0000 0.948252 25.8033 + 26 0.0000 0.948252 25.8033 + 27 0.0000 0.984840 26.7989 + 28 0.0000 0.984840 26.7989 + 29 0.0000 1.109379 30.1877 + 30 0.0000 1.148965 31.2649 + 31 0.0000 1.154255 31.4089 + 32 0.0000 1.154255 31.4089 + 33 0.0000 1.216835 33.1118 + 34 0.0000 1.523500 41.4565 + 35 0.0000 1.523500 41.4565 + 36 0.0000 1.550343 42.1870 + 37 0.0000 1.682213 45.7753 + 38 0.0000 1.682213 45.7753 + 39 0.0000 1.876450 51.0608 + 40 0.0000 1.876450 51.0608 + 41 0.0000 1.939973 52.7894 + 42 0.0000 1.939973 52.7894 + 43 0.0000 2.013692 54.7953 + 44 0.0000 2.013692 54.7953 + 45 0.0000 2.086460 56.7755 + 46 0.0000 2.086460 56.7755 + 47 0.0000 2.172592 59.1192 + 48 0.0000 2.181323 59.3568 + 49 0.0000 2.181323 59.3568 + 50 0.0000 2.309968 62.8574 + 51 0.0000 2.401074 65.3365 + 52 0.0000 2.401074 65.3365 + 53 0.0000 2.561854 69.7116 + 54 0.0000 2.561854 69.7116 + 55 0.0000 2.687717 73.1365 + 56 0.0000 2.895681 78.7955 + 57 0.0000 2.993429 81.4553 + 58 0.0000 3.037203 82.6465 + 59 0.0000 3.037203 82.6465 + 60 0.0000 3.315002 90.2058 + 61 0.0000 3.315002 90.2058 + 62 0.0000 3.870456 105.3205 + 63 0.0000 4.119147 112.0877 + 64 0.0000 4.119147 112.0877 + 65 0.0000 4.139297 112.6360 + 66 0.0000 4.139297 112.6360 + 67 0.0000 4.159741 113.1923 + 68 0.0000 4.159741 113.1923 + 69 0.0000 4.565117 124.2231 + 70 0.0000 4.565117 124.2231 + 71 0.0000 4.632123 126.0465 + 72 0.0000 4.632123 126.0465 + 73 0.0000 4.813989 130.9953 + 74 0.0000 4.813989 130.9953 + 75 0.0000 4.918711 133.8449 + 76 0.0000 5.005548 136.2079 + 77 0.0000 5.005548 136.2079 + 78 0.0000 5.051307 137.4531 + 79 0.0000 5.051307 137.4531 + 80 0.0000 5.193111 141.3117 + 81 0.0000 5.193111 141.3117 + 82 0.0000 5.204954 141.6340 + 83 0.0000 5.229681 142.3068 + 84 0.0000 5.229681 142.3068 + 85 0.0000 5.298890 144.1901 + 86 0.0000 5.298890 144.1901 + 87 0.0000 5.388200 146.6204 + 88 0.0000 5.388200 146.6204 + 89 0.0000 5.407508 147.1458 + 90 0.0000 5.481050 149.1470 + 91 0.0000 5.481050 149.1470 + 92 0.0000 5.904244 160.6627 + 93 0.0000 5.904244 160.6627 + 94 0.0000 5.905549 160.6981 + 95 0.0000 6.060371 164.9111 + 96 0.0000 6.060371 164.9111 + 97 0.0000 6.526204 177.5870 + 98 0.0000 6.659216 181.2065 + 99 0.0000 6.659216 181.2065 + 100 0.0000 6.971627 189.7076 + 101 0.0000 7.165775 194.9907 + 102 0.0000 7.165775 194.9907 + 103 0.0000 7.276530 198.0045 + 104 0.0000 7.276530 198.0045 + 105 0.0000 7.736425 210.5188 + 106 0.0000 8.024120 218.3474 + 107 0.0000 8.805293 239.6042 + 108 0.0000 8.805293 239.6042 + 109 0.0000 9.792099 266.4566 + 110 0.0000 9.792099 266.4566 + 111 0.0000 10.021474 272.6982 + 112 0.0000 10.021474 272.6982 + 113 0.0000 10.217018 278.0192 + 114 0.0000 10.217018 278.0192 + 115 0.0000 10.518860 286.2327 + 116 0.0000 10.518860 286.2327 + 117 0.0000 10.820225 294.4333 + 118 0.0000 10.820225 294.4333 + 119 0.0000 10.933610 297.5187 + 120 0.0000 10.933610 297.5187 + 121 0.0000 11.264493 306.5224 + 122 0.0000 11.264493 306.5224 + 123 0.0000 11.460799 311.8642 + 124 0.0000 11.495204 312.8004 + 125 0.0000 11.766974 320.1956 + 126 0.0000 11.766974 320.1956 + 127 0.0000 11.896360 323.7164 + 128 0.0000 11.896360 323.7164 + 129 0.0000 12.369991 336.6046 + 130 0.0000 12.369991 336.6046 + 131 0.0000 12.378575 336.8382 + 132 0.0000 12.596894 342.7789 + 133 0.0000 12.596894 342.7789 + 134 0.0000 12.733782 346.5038 + 135 0.0000 12.733782 346.5038 + 136 0.0000 13.031985 354.6183 + 137 0.0000 13.417386 365.1056 + 138 0.0000 13.417387 365.1057 + 139 0.0000 13.473427 366.6306 + 140 0.0000 13.473427 366.6306 + 141 0.0000 13.574839 369.3901 + 142 0.0000 13.604048 370.1850 + 143 0.0000 13.604048 370.1850 + 144 0.0000 13.610844 370.3699 + 145 0.0000 13.610845 370.3699 + 146 0.0000 13.670594 371.9958 + 147 0.0000 13.670594 371.9958 + 148 0.0000 13.817380 375.9900 + 149 0.0000 13.817380 375.9900 + 150 0.0000 13.871872 377.4728 + 151 0.0000 13.904934 378.3725 + 152 0.0000 13.904934 378.3725 + 153 0.0000 14.077469 383.0674 + 154 0.0000 14.077469 383.0674 + 155 0.0000 14.225047 387.0832 + 156 0.0000 14.225048 387.0832 + 157 0.0000 14.545298 395.7977 + 158 0.0000 14.545299 395.7977 + 159 0.0000 15.444743 420.2728 + 160 0.0000 15.466248 420.8580 + 161 0.0000 15.466248 420.8580 + 162 0.0000 15.964153 434.4067 + 163 0.0000 15.981554 434.8802 + 164 0.0000 15.981554 434.8802 + 165 0.0000 16.384739 445.8514 + 166 0.0000 16.384739 445.8514 + 167 0.0000 16.394720 446.1230 + 168 0.0000 16.394720 446.1230 + 169 0.0000 16.730201 455.2519 + 170 0.0000 16.730202 455.2519 + 171 0.0000 17.222792 468.6560 + 172 0.0000 17.222793 468.6560 + 173 0.0000 17.360761 472.4103 + 174 0.0000 18.424823 501.3649 + 175 0.0000 18.424823 501.3649 + 176 0.0000 19.734151 536.9935 + 177 0.0000 20.623971 561.2068 + 178 0.0000 20.623971 561.2068 + 179 0.0000 21.646473 589.0305 + 180 0.0000 47.245015 1285.6022 + 181 0.0000 52.670829 1433.2461 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.000000 + 1 N : 0.000000 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.714829 s : 3.714829 + pz : 1.239041 p : 3.176155 + px : 0.968557 + py : 0.968557 + dz2 : 0.040106 d : 0.093818 + dxz : 0.026856 + dyz : 0.026856 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.005437 f : 0.012843 + f+1 : 0.003703 + f-1 : 0.003703 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + g0 : 0.000540 g : 0.002155 + g+1 : 0.000807 + g-1 : 0.000807 + g+2 : -0.000000 + g-2 : -0.000000 + g+3 : 0.000000 + g-3 : 0.000000 + g+4 : 0.000000 + g-4 : 0.000000 + h0 : 0.000047 h : 0.000200 + h+1 : 0.000077 + h-1 : 0.000077 + h+2 : -0.000000 + h-2 : 0.000000 + h+3 : -0.000000 + h-3 : -0.000000 + h+4 : 0.000000 + h-4 : 0.000000 + h+5 : 0.000000 + h-5 : 0.000000 + 1 N s : 3.714829 s : 3.714829 + pz : 1.239041 p : 3.176155 + px : 0.968557 + py : 0.968557 + dz2 : 0.040106 d : 0.093818 + dxz : 0.026856 + dyz : 0.026856 + dx2y2 : 0.000000 + dxy : -0.000000 + f0 : 0.005437 f : 0.012843 + f+1 : 0.003703 + f-1 : 0.003703 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + g0 : 0.000540 g : 0.002155 + g+1 : 0.000807 + g-1 : 0.000807 + g+2 : 0.000000 + g-2 : -0.000000 + g+3 : 0.000000 + g-3 : 0.000000 + g+4 : 0.000000 + g-4 : 0.000000 + h0 : 0.000047 h : 0.000200 + h+1 : 0.000077 + h-1 : 0.000077 + h+2 : -0.000000 + h-2 : -0.000000 + h+3 : -0.000000 + h-3 : -0.000000 + h+4 : 0.000000 + h-4 : 0.000000 + h+5 : 0.000000 + h-5 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.000000 + 1 N : 0.000000 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.287786 s : 3.287786 + pz : 1.523735 p : 3.321578 + px : 0.898921 + py : 0.898921 + dz2 : 0.142660 d : 0.259438 + dxz : 0.058389 + dyz : 0.058389 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.033701 f : 0.097579 + f+1 : 0.031939 + f-1 : 0.031939 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + g0 : 0.010312 g : 0.029781 + g+1 : 0.009735 + g-1 : 0.009735 + g+2 : 0.000000 + g-2 : 0.000000 + g+3 : 0.000000 + g-3 : 0.000000 + g+4 : 0.000000 + g-4 : 0.000000 + h0 : 0.001806 h : 0.003838 + h+1 : 0.001016 + h-1 : 0.001016 + h+2 : 0.000000 + h-2 : 0.000000 + h+3 : 0.000000 + h-3 : 0.000000 + h+4 : 0.000000 + h-4 : 0.000000 + h+5 : 0.000000 + h-5 : 0.000000 + 1 N s : 3.287786 s : 3.287786 + pz : 1.523735 p : 3.321578 + px : 0.898921 + py : 0.898921 + dz2 : 0.142660 d : 0.259438 + dxz : 0.058389 + dyz : 0.058389 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.033701 f : 0.097579 + f+1 : 0.031939 + f-1 : 0.031939 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + g0 : 0.010312 g : 0.029781 + g+1 : 0.009735 + g-1 : 0.009735 + g+2 : 0.000000 + g-2 : 0.000000 + g+3 : 0.000000 + g-3 : 0.000000 + g+4 : 0.000000 + g-4 : 0.000000 + h0 : 0.001806 h : 0.003838 + h+1 : 0.001016 + h-1 : 0.001016 + h+2 : 0.000000 + h-2 : 0.000000 + h+3 : 0.000000 + h-3 : 0.000000 + h+4 : 0.000000 + h-4 : 0.000000 + h+5 : 0.000000 + h-5 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.0000 7.0000 -0.0000 3.1895 3.1895 0.0000 + 1 N 7.0000 7.0000 0.0000 3.1895 3.1895 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-N ) : 3.1895 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 11 sec + +Total time .... 11.319 sec +Sum of individual times .... 11.039 sec ( 97.5%) + +Fock matrix formation .... 10.299 sec ( 91.0%) + XC integration .... 0.786 sec ( 7.6% of F) + Basis function eval. .... 0.200 sec ( 25.5% of XC) + Density eval. .... 0.162 sec ( 20.6% of XC) + XC-Functional eval. .... 0.044 sec ( 5.6% of XC) + XC-Potential eval. .... 0.351 sec ( 44.6% of XC) +Diagonalization .... 0.005 sec ( 0.0%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.006 sec ( 0.0%) +Initial guess .... 0.007 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.004 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.016 sec ( 0.1%) +Grid generation .... 0.702 sec ( 6.2%) + +Maximum memory used throughout the entire SCF-calculation: 239.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -109.579808121326 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... /home/N2B3LYP1092_o.gbw +Electron density ... /home/N2B3LYP1092_o.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 1.031790) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 2.018536 2.018536 +Rotational constants in MHz : 0.000000 60514.185781 60514.185781 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 12.410 sec (= 0.207 min) +GTO integral calculation ... 0.903 sec (= 0.015 min) 7.3 % +SCF iterations ... 11.507 sec (= 0.192 min) 92.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 12 seconds 910 msec + + + +Gaussian Input for this problem: + +%mem=180GB +%nprocshared=64 +%chk=N2_M062X.chk +#p B3LYP/cc-pV5Z nosymm int=nobasistransform + +title + +0 1 +N 0.0 0.0 0.0 +N 0.0 0.0 1.092 + + +Gaussian Output for this file: + +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: + 11-Oct-2024 + ****************************************** + %mem=18GB + %nprocshared=16 + Will use up to 16 processors via shared memory. + %chk=N2B3LYP1092.chk + -------------------------------------------- + #p B3LYP/cc-pV5Z nosymm int=nobasistransform + -------------------------------------------- + 1/38=1,172=1/1; + 2/12=2,15=1,17=6,18=5,40=1/2; + 3/5=16,6=3,11=2,25=1,30=1,60=-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; + 99/5=1,9=1/99; + Leave Link 1 at Fri Oct 11 11:05:24 2024, MaxMem= 2415919104 cpu: 1.2 elap: 0.1 + (Enter /usr/local/g16/l101.exe) + ----------- + N2B3LYP1092 + ----------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 0. 0. 0. + N 0. 0. 1.092 + + ITRead= 0 0 + MicOpt= -1 -1 + NAtoms= 2 NQM= 2 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 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= -0.0000000 -0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Fri Oct 11 11:05:25 2024, MaxMem= 2415919104 cpu: 2.9 elap: 0.3 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.092000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 60.5310956 60.5310956 + Leave Link 202 at Fri Oct 11 11:05:25 2024, MaxMem= 2415919104 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: CC-pV5Z (5D, 7F) + 182 basis functions, 306 primitive gaussians, 252 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.7451312592 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= 2 NActive= 2 NUniq= 2 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. + Leave Link 301 at Fri Oct 11 11:05:25 2024, MaxMem= 2415919104 cpu: 0.9 elap: 0.1 + (Enter /usr/local/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. + NBasis= 182 RedAO= T EigKep= 2.65D-05 NBF= 182 + NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 + 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= 252 252 252 252 252 MxSgAt= 2 MxSgA2= 2. + Leave Link 302 at Fri Oct 11 11:05:25 2024, MaxMem= 2415919104 cpu: 7.2 elap: 0.6 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 11 11:05:26 2024, MaxMem= 2415919104 cpu: 1.1 elap: 0.1 + (Enter /usr/local/g16/l401.exe) + ExpMin= 1.07D-01 ExpMax= 1.29D+05 ExpMxC= 4.08D+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 + Symmetry not used in FoFCou. + Harris En= -109.560801461254 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Fri Oct 11 11:05:27 2024, MaxMem= 2415919104 cpu: 15.2 elap: 1.2 + (Enter /usr/local/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=204599138. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 2415919104 LenX= 2277117011 LenY= 2277053066 + 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. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -109.571124473773 + DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -109.571124473773 IErMin= 1 ErrMin= 1.71D-02 + ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 + IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.406 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 365 IAlg= 4 N= 182 NDim= 182 NE2= 12511279 trying DSYEV. + GapD= 0.406 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.76D-04 MaxDP=2.36D-02 OVMax= 3.56D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -109.577046378567 Delta-E= -0.005921904794 Rises=F Damp=F + DIIS: error= 7.85D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -109.577046378567 IErMin= 2 ErrMin= 7.85D-03 + ErrMax= 7.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-03 BMatP= 2.12D-02 + IDIUse=3 WtCom= 9.21D-01 WtEn= 7.85D-02 + Coeff-Com: 0.263D+00 0.737D+00 + Coeff-En: 0.402D-01 0.960D+00 + Coeff: 0.245D+00 0.755D+00 + Gap= 0.408 Goal= None Shift= 0.000 + RMSDP=2.65D-04 MaxDP=9.53D-03 DE=-5.92D-03 OVMax= 1.97D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -109.579521469587 Delta-E= -0.002475091020 Rises=F Damp=F + DIIS: error= 2.66D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -109.579521469587 IErMin= 3 ErrMin= 2.66D-03 + ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 3.69D-03 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 + Coeff-Com: 0.369D-03 0.236D+00 0.763D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.359D-03 0.230D+00 0.769D+00 + Gap= 0.406 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 17018 IAlg= 4 N= 182 NDim= 182 NE2= 12511279 trying DSYEV. + RMSDP=6.46D-05 MaxDP=2.32D-03 DE=-2.48D-03 OVMax= 5.19D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -109.579807583475 Delta-E= -0.000286113888 Rises=F Damp=F + DIIS: error= 1.74D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -109.579807583475 IErMin= 4 ErrMin= 1.74D-04 + ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 3.57D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 + Coeff-Com: -0.403D-03 0.148D-01 0.873D-01 0.898D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.402D-03 0.148D-01 0.872D-01 0.898D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=1.54D-04 DE=-2.86D-04 OVMax= 2.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -109.579807699975 Delta-E= -0.000000116500 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -109.579807699975 IErMin= 1 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=1.54D-04 DE=-1.17D-07 OVMax= 4.46D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -109.579807706402 Delta-E= -0.000000006427 Rises=F Damp=F + DIIS: error= 5.52D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -109.579807706402 IErMin= 2 ErrMin= 5.52D-06 + ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00 0.722D+00 + Coeff: 0.278D+00 0.722D+00 + Gap= 0.406 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 17018 IAlg= 4 N= 182 NDim= 182 NE2= 12511279 trying DSYEV. + RMSDP=1.45D-07 MaxDP=7.47D-06 DE=-6.43D-09 OVMax= 1.28D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -109.579807707622 Delta-E= -0.000000001220 Rises=F Damp=F + DIIS: error= 9.41D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -109.579807707622 IErMin= 3 ErrMin= 9.41D-07 + ErrMax= 9.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00 0.280D+00 0.615D+00 + Coeff: 0.105D+00 0.280D+00 0.615D+00 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=6.68D-07 DE=-1.22D-09 OVMax= 1.53D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -109.579807707648 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 5.51D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -109.579807707648 IErMin= 4 ErrMin= 5.51D-08 + ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 3.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-02-0.174D-01 0.200D-01 0.100D+01 + Coeff: -0.562D-02-0.174D-01 0.200D-01 0.100D+01 + Gap= 0.406 Goal= None Shift= 0.000 + RMSDP=1.83D-09 MaxDP=1.06D-07 DE=-2.61D-11 OVMax= 1.56D-07 + + SCF Done: E(RB3LYP) = -109.579807708 A.U. after 8 cycles + NFock= 8 Conv=0.18D-08 -V/T= 2.0042 + KE= 1.091246825279D+02 PE=-3.039515717017D+02 EE= 6.150195020693D+01 + Leave Link 502 at Fri Oct 11 11:05:38 2024, MaxMem= 2415919104 cpu: 131.1 elap: 11.0 + (Enter /usr/local/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -14.42204 -14.42015 -1.13443 -0.55790 -0.47483 + Alpha occ. eigenvalues -- -0.47483 -0.43891 + Alpha virt. eigenvalues -- -0.03263 -0.03263 0.11860 0.16802 0.16802 + Alpha virt. eigenvalues -- 0.19788 0.22328 0.28169 0.28169 0.46825 + Alpha virt. eigenvalues -- 0.48892 0.48892 0.58403 0.73108 0.73108 + Alpha virt. eigenvalues -- 0.78380 0.78380 0.79231 0.94825 0.94825 + Alpha virt. eigenvalues -- 0.98484 0.98484 1.10937 1.14897 1.15425 + Alpha virt. eigenvalues -- 1.15425 1.21677 1.52350 1.52350 1.55034 + Alpha virt. eigenvalues -- 1.68221 1.68221 1.87645 1.87645 1.93997 + Alpha virt. eigenvalues -- 1.93997 2.01369 2.01369 2.08646 2.08646 + Alpha virt. eigenvalues -- 2.17259 2.18132 2.18132 2.30996 2.40107 + Alpha virt. eigenvalues -- 2.40107 2.56185 2.56185 2.68769 2.89568 + Alpha virt. eigenvalues -- 2.99343 3.03720 3.03720 3.31500 3.31500 + Alpha virt. eigenvalues -- 3.87046 4.11915 4.11915 4.13930 4.13930 + Alpha virt. eigenvalues -- 4.15974 4.15974 4.56512 4.56512 4.63212 + Alpha virt. eigenvalues -- 4.63212 4.81399 4.81399 4.91870 5.00555 + Alpha virt. eigenvalues -- 5.00555 5.05131 5.05131 5.19311 5.19311 + Alpha virt. eigenvalues -- 5.20495 5.22968 5.22968 5.29889 5.29889 + Alpha virt. eigenvalues -- 5.38820 5.38820 5.40751 5.48105 5.48105 + Alpha virt. eigenvalues -- 5.90424 5.90424 5.90554 6.06037 6.06037 + Alpha virt. eigenvalues -- 6.52620 6.65922 6.65922 6.97163 7.16578 + Alpha virt. eigenvalues -- 7.16578 7.27653 7.27653 7.73643 8.02412 + Alpha virt. eigenvalues -- 8.80529 8.80529 9.79210 9.79210 10.02147 + Alpha virt. eigenvalues -- 10.02147 10.21702 10.21702 10.51886 10.51886 + Alpha virt. eigenvalues -- 10.82022 10.82022 10.93361 10.93361 11.26449 + Alpha virt. eigenvalues -- 11.26449 11.46079 11.49520 11.76697 11.76697 + Alpha virt. eigenvalues -- 11.89636 11.89636 12.36999 12.36999 12.37858 + Alpha virt. eigenvalues -- 12.59689 12.59689 12.73378 12.73378 13.03198 + Alpha virt. eigenvalues -- 13.41739 13.41739 13.47343 13.47343 13.57484 + Alpha virt. eigenvalues -- 13.60405 13.60405 13.61084 13.61085 13.67059 + Alpha virt. eigenvalues -- 13.67059 13.81738 13.81738 13.87187 13.90493 + Alpha virt. eigenvalues -- 13.90493 14.07747 14.07747 14.22505 14.22505 + Alpha virt. eigenvalues -- 14.54530 14.54530 15.44474 15.46625 15.46625 + Alpha virt. eigenvalues -- 15.96415 15.98155 15.98155 16.38474 16.38474 + Alpha virt. eigenvalues -- 16.39472 16.39472 16.73020 16.73020 17.22279 + Alpha virt. eigenvalues -- 17.22279 17.36076 18.42482 18.42482 19.73415 + Alpha virt. eigenvalues -- 20.62397 20.62397 21.64647 47.24501 52.67083 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.073407 0.926593 + 2 N 0.926593 6.073407 + Mulliken charges: + 1 + 1 N 0.000000 + 2 N -0.000000 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N 0.000000 + 2 N -0.000000 + Electronic spatial extent (au): = 53.8377 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.2524 YY= -10.2524 ZZ= -11.8151 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5209 YY= 0.5209 ZZ= -1.0418 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -19.3531 XYY= 0.0000 + XXY= 0.0000 XXZ= -5.5978 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -5.5978 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.9674 YYYY= -8.9674 ZZZZ= -53.1265 XXXY= -0.0000 + XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -2.9891 XXZZ= -9.4491 YYZZ= -9.4491 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 2.374513125923D+01 E-N=-3.039515690528D+02 KE= 1.091246825279D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Oct 11 11:05:39 2024, MaxMem= 2415919104 cpu: 9.5 elap: 0.8 + (Enter /usr/local/g16/l9999.exe) + Unable to Open any file for archive entry. + 1\1\GINC-WERNER-SERVER\SP\RB3LYP\CC-pV5Z\N2\WERNER\11-Oct-2024\0\\#p B + 3LYP/cc-pV5Z nosymm int=nobasistransform\\N2B3LYP1092\\0,1\N,0,0.,0.,0 + .\N,0,0.,0.,1.092\\Version=EM64L-G16RevC.01\HF=-109.5798077\RMSD=1.827 + e-09\Dipole=0.,0.,0.\Quadrupole=0.3872628,0.3872628,-0.7745256,0.,0.,0 + .\PG=D*H [C*(N1.N1)]\\@ + The archive entry for this job was punched. + + + ARSENIC + + FOR SMELTER FUMES HAVE I BEEN NAMED, + I AM AN EVIL POISONOUS SMOKE... + BUT WHEN FROM POISON I AM FREED, + THROUGH ART AND SLEIGHT OF HAND, + THEN CAN I CURE BOTH MAN AND BEAST, + FROM DIRE DISEASE OFTTIMES DIRECT THEM; + BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE + THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; + FOR ELSE I AM POISON, AND POISON REMAIN, + THAT PIERCES THE HEART OF MANY A ONE. + + ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH + CENTURY MONK, BASILIUS VALENTINUS + Job cpu time: 0 days 0 hours 2 minutes 50.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Fri Oct 11 11:05:39 2024.