/mnt/lustre/scratch/nvme/SLURM/88683/usccqtle.z4vjySOkZB OMP_STACKSIZE=0m GAUSS_PDEF=32 GAUSS_MDEF=30720MB GAUSS_RDEF=SCF=Direct Entering Gaussian System, Link 0=g16.exe Initial command: /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/88683/usccqtle.z4vjySOkZB/Gau-2481572.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/88683/usccqtle.z4vjySOkZB/" Default is to use a total of 32 processors: 32 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/2020/software/Core/g16/c1/l1.exe PID= 2481598. 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 12-Apr-2022 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p pbepbe/gen empiricaldispersion=gd3 integral=grid=ultrafine scf=(int rep,xqc,maxconventionalcycles=150) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,74=1009,75=-5,124=31/1,2,3; 4//1; 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 12 18:36:26 2022, MaxMem= 0 cpu: 0.8 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.04817 -0.95444 0.16596 O -2.28097 -0.84428 -0.17748 C 1.0524 -0.03766 0.39749 C 2.31359 -0.60058 -0.22985 C 0.56178 1.30931 -0.16683 C -0.94692 1.22442 0.05872 C -1.22869 -0.27849 -0.01086 H 1.18289 0.04163 1.50282 H 3.16721 0.08361 -0.04971 H 2.56325 -1.58968 0.20086 H 2.18153 -0.71978 -1.32424 H 1.0541 2.17273 0.32125 H 0.78862 1.35818 -1.25314 H -1.24116 1.57343 1.0727 H -1.57635 1.76764 -0.6704 ITRead= 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 NAtoms= 15 NQM= 15 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 16 12 12 12 12 12 1 1 1 AtmWgt= 15.9949146 15.9949146 12.0000000 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= 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 IAtWgt= 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Apr 12 18:36:26 2022, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.048167 -0.954442 0.165956 2 8 0 -2.280968 -0.844277 -0.177477 3 6 0 1.052402 -0.037662 0.397493 4 6 0 2.313593 -0.600583 -0.229851 5 6 0 0.561779 1.309310 -0.166828 6 6 0 -0.946919 1.224420 0.058716 7 6 0 -1.228688 -0.278490 -0.010859 8 1 0 1.182888 0.041634 1.502819 9 1 0 3.167208 0.083612 -0.049708 10 1 0 2.563247 -1.589684 0.200862 11 1 0 2.181529 -0.719779 -1.324241 12 1 0 1.054100 2.172731 0.321254 13 1 0 0.788616 1.358181 -1.253142 14 1 0 -1.241158 1.573433 1.072700 15 1 0 -1.576353 1.767641 -0.670400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.261743 0.000000 3 C 1.450981 3.477438 0.000000 4 C 2.420700 4.601317 1.516919 0.000000 5 C 2.367985 3.566407 1.540618 2.592396 0.000000 6 C 2.359384 2.472849 2.388494 3.747645 1.527824 7 C 1.371789 1.206304 2.329833 3.563630 2.398167 8 H 2.072406 3.950510 1.115823 2.166352 2.186435 9 H 3.385661 5.528103 2.164971 1.108708 2.881720 10 H 2.687794 4.915810 2.174877 1.107322 3.541926 11 H 2.692081 4.609170 2.169004 1.108755 2.842604 12 H 3.319386 4.524793 2.211708 3.095369 1.107294 13 H 2.839414 3.928132 2.177741 2.685039 1.110820 14 H 2.938633 2.913669 2.883045 4.365689 2.203809 15 H 3.231807 2.749831 3.363015 4.575396 2.243939 6 7 8 9 10 6 C 0.000000 7 C 1.530677 0.000000 8 H 2.832048 2.865205 0.000000 9 H 4.270742 4.410956 2.519847 0.000000 10 H 4.501183 4.017814 2.502335 1.796517 0.000000 11 H 3.934421 3.680936 3.093429 1.800398 1.796770 12 H 2.229865 3.365992 2.440135 2.994538 4.055587 13 H 2.179666 2.879492 3.079621 2.954738 3.735418 14 H 1.112003 2.145664 2.899553 4.786759 5.023834 15 H 1.105842 2.177732 3.913488 5.071744 5.400650 11 12 13 14 15 11 H 0.000000 12 H 3.513597 0.000000 13 H 2.502635 1.792400 0.000000 14 H 4.766438 2.488381 3.094488 0.000000 15 H 4.553729 2.840204 2.469883 1.785629 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 -0.048167 -0.954442 0.165956 2 8 0 -2.280968 -0.844277 -0.177477 3 6 0 1.052402 -0.037662 0.397493 4 6 0 2.313593 -0.600583 -0.229851 5 6 0 0.561779 1.309310 -0.166828 6 6 0 -0.946919 1.224420 0.058716 7 6 0 -1.228688 -0.278490 -0.010859 8 1 0 1.182888 0.041634 1.502819 9 1 0 3.167208 0.083612 -0.049708 10 1 0 2.563247 -1.589684 0.200862 11 1 0 2.181529 -0.719779 -1.324241 12 1 0 1.054100 2.172731 0.321254 13 1 0 0.788616 1.358181 -1.253142 14 1 0 -1.241158 1.573433 1.072700 15 1 0 -1.576353 1.767641 -0.670400 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2715450 2.1684540 1.6489581 Leave Link 202 at Tue Apr 12 18:36:26 2022, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 7 8 9 10 Centers: 11 12 13 14 15 Def2TZVP **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 265 symmetry adapted basis functions of A symmetry. 265 basis functions, 421 primitive gaussians, 300 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 311.2044502073 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 15 NActive= 15 NUniq= 15 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. R6Disp: Grimme-D3 Dispersion energy= -0.0057153539 Hartrees. Nuclear repulsion after empirical dispersion term = 311.1987348534 Hartrees. Leave Link 301 at Tue Apr 12 18:36:26 2022, MaxMem= 4026531840 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/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= 265 RedAO= T EigKep= 1.24D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 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= 298 298 298 298 298 MxSgAt= 15 MxSgA2= 15. Leave Link 302 at Tue Apr 12 18:36:27 2022, MaxMem= 4026531840 cpu: 6.0 elap: 0.4 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 12 18:36:27 2022, MaxMem= 4026531840 cpu: 0.9 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l401.exe) ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+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= -345.670917257559 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Apr 12 18:36:27 2022, MaxMem= 4026531840 cpu: 10.2 elap: 0.4 (Enter /opt/cesga/2020/software/Core/g16/c1/l502.exe) Two-electron integrals replicated using symmetry. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026339090 LenY= 4026248649 Requested convergence on RMS density matrix=1.00D-08 within 150 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 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. E= -345.343971174628 DIIS: error= 2.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -345.343971174628 IErMin= 1 ErrMin= 2.15D-02 ErrMax= 2.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-01 BMatP= 2.18D-01 IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.168 Goal= None Shift= 0.000 GapD= 0.168 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.01D-03 MaxDP=1.08D+00 OVMax= 3.24D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.51D-03 CP: 9.97D-01 E= -345.341581081496 Delta-E= 0.002390093132 Rises=F Damp=T DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -345.343971174628 IErMin= 2 ErrMin= 1.34D-02 ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-02 BMatP= 2.18D-01 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 Coeff-Com: 0.352D+00 0.648D+00 Coeff-En: 0.504D+00 0.496D+00 Coeff: 0.373D+00 0.627D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.29D-03 MaxDP=4.05D-01 DE= 2.39D-03 OVMax= 2.10D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.84D-01 3.51D-01 E= -345.474762393428 Delta-E= -0.133181311931 Rises=F Damp=F DIIS: error= 1.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -345.474762393428 IErMin= 3 ErrMin= 1.25D-02 ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-02 BMatP= 7.90D-02 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.198D+00 0.468D+00 0.334D+00 Coeff-En: 0.878D-01 0.472D-01 0.865D+00 Coeff: 0.184D+00 0.416D+00 0.400D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=4.00D-02 DE=-1.33D-01 OVMax= 1.41D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 7.18D-04 CP: 9.91D-01 4.04D-01 4.38D-01 E= -345.527499936473 Delta-E= -0.052737543045 Rises=F Damp=F DIIS: error= 4.70D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -345.527499936473 IErMin= 4 ErrMin= 4.70D-03 ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 7.61D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 Coeff-Com: 0.683D-01 0.131D+00 0.294D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.215D+00 0.785D+00 Coeff: 0.651D-01 0.125D+00 0.290D+00 0.519D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=1.85D-02 DE=-5.27D-02 OVMax= 5.07D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.67D-04 CP: 9.90D-01 3.63D-01 6.02D-01 6.55D-01 E= -345.538126604430 Delta-E= -0.010626667957 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -345.538126604430 IErMin= 5 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.53D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.221D-01 0.299D-01 0.158D+00 0.365D+00 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.493D-01 0.951D+00 Coeff: 0.219D-01 0.295D-01 0.156D+00 0.361D+00 0.431D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=4.71D-03 DE=-1.06D-02 OVMax= 1.12D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 5.83D-05 CP: 9.90D-01 3.70D-01 5.81D-01 7.05D-01 4.76D-01 E= -345.539098976756 Delta-E= -0.000972372326 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -345.539098976756 IErMin= 6 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-05 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: 0.451D-02 0.654D-03 0.507D-01 0.128D+00 0.244D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.182D-01 0.982D+00 Coeff: 0.450D-02 0.652D-03 0.506D-01 0.127D+00 0.243D+00 0.574D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=2.18D-03 DE=-9.72D-04 OVMax= 1.67D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.57D-05 CP: 9.90D-01 3.73D-01 5.85D-01 7.05D-01 5.28D-01 CP: 6.17D-01 E= -345.539150835676 Delta-E= -0.000051858919 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -345.539150835676 IErMin= 7 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 7.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.155D-02-0.142D-02 0.177D-01 0.420D-01 0.105D+00 0.314D+00 Coeff-Com: 0.521D+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: 0.155D-02-0.142D-02 0.176D-01 0.419D-01 0.105D+00 0.313D+00 Coeff: 0.522D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.04D-03 DE=-5.19D-05 OVMax= 6.51D-04 Cycle 8 Pass 0 IDiag 1: RMSU= 4.42D-06 CP: 9.90D-01 3.71D-01 5.86D-01 7.01D-01 5.30D-01 CP: 6.51D-01 5.87D-01 E= -345.539156537077 Delta-E= -0.000005701401 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -345.539156537077 IErMin= 8 ErrMin= 2.48D-05 ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 6.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.810D-03 0.307D-02 0.519D-02 0.231D-01 0.837D-01 Coeff-Com: 0.258D+00 0.627D+00 Coeff: 0.390D-03-0.810D-03 0.307D-02 0.519D-02 0.231D-01 0.837D-01 Coeff: 0.258D+00 0.627D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=6.71D-05 DE=-5.70D-06 OVMax= 1.33D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -345.539164912528 Delta-E= -0.000008375452 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -345.539164912528 IErMin= 1 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=6.71D-05 DE=-8.38D-06 OVMax= 7.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -345.539164966276 Delta-E= -0.000000053748 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -345.539164966276 IErMin= 2 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=4.13D-05 DE=-5.37D-08 OVMax= 8.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 9.92D-01 E= -345.539164960392 Delta-E= 0.000000005884 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -345.539164966276 IErMin= 2 ErrMin= 1.38D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01 0.517D+00 0.461D+00 Coeff: 0.221D-01 0.517D+00 0.461D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=6.31D-05 DE= 5.88D-09 OVMax= 8.69D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 9.97D-01 4.60D-01 E= -345.539165010170 Delta-E= -0.000000049778 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -345.539165010170 IErMin= 4 ErrMin= 4.80D-06 ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02 0.354D+00 0.353D+00 0.291D+00 Coeff: 0.252D-02 0.354D+00 0.353D+00 0.291D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=2.86D-05 DE=-4.98D-08 OVMax= 3.84D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.50D-08 CP: 1.00D+00 9.96D-01 5.13D-01 3.52D-01 E= -345.539165019023 Delta-E= -0.000000008853 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -345.539165019023 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.195D+00 0.199D+00 0.187D+00 0.420D+00 Coeff: -0.182D-03 0.195D+00 0.199D+00 0.187D+00 0.420D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=1.82D-06 DE=-8.85D-09 OVMax= 4.67D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 9.97D-01 4.98D-01 3.27D-01 4.56D-01 E= -345.539165019263 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -345.539165019263 IErMin= 6 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.977D-01 0.100D+00 0.938D-01 0.253D+00 0.455D+00 Coeff: -0.214D-03 0.977D-01 0.100D+00 0.938D-01 0.253D+00 0.455D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=6.98D-07 DE=-2.40D-10 OVMax= 1.03D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 9.97D-01 5.00D-01 3.28D-01 4.67D-01 CP: 6.86D-01 E= -345.539165019273 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -345.539165019273 IErMin= 7 ErrMin= 4.83D-08 ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 1.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.357D-01 0.370D-01 0.335D-01 0.106D+00 0.303D+00 Coeff-Com: 0.485D+00 Coeff: -0.106D-03 0.357D-01 0.370D-01 0.335D-01 0.106D+00 0.303D+00 Coeff: 0.485D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=1.26D-07 DE=-9.32D-12 OVMax= 2.44D-07 SCF Done: E(RPBE-PBE) = -345.539165019 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0048 KE= 3.438796965944D+02 PE=-1.430142216685D+03 EE= 4.295246202184D+02 Leave Link 502 at Tue Apr 12 18:36:39 2022, MaxMem= 4026531840 cpu: 333.5 elap: 11.6 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 12 18:36:39 2022, MaxMem= 4026531840 cpu: 0.2 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/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) 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) (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 -- -18.79411 -18.73297 -10.00072 -9.95954 -9.91060 Alpha occ. eigenvalues -- -9.90926 -9.89433 -1.00864 -0.93439 -0.74136 Alpha occ. eigenvalues -- -0.70310 -0.60500 -0.56314 -0.50819 -0.47549 Alpha occ. eigenvalues -- -0.43096 -0.40521 -0.40401 -0.37943 -0.36623 Alpha occ. eigenvalues -- -0.35897 -0.34772 -0.32349 -0.31173 -0.30787 Alpha occ. eigenvalues -- -0.25838 -0.22729 Alpha virt. eigenvalues -- -0.03480 0.00149 0.02535 0.03180 0.05879 Alpha virt. eigenvalues -- 0.06570 0.07233 0.07998 0.09109 0.10323 Alpha virt. eigenvalues -- 0.11543 0.12420 0.13596 0.14060 0.16297 Alpha virt. eigenvalues -- 0.16803 0.19475 0.21580 0.22822 0.23659 Alpha virt. eigenvalues -- 0.24702 0.25458 0.27823 0.29309 0.31471 Alpha virt. eigenvalues -- 0.32034 0.33648 0.35319 0.36136 0.37368 Alpha virt. eigenvalues -- 0.37733 0.37945 0.38589 0.39568 0.40214 Alpha virt. eigenvalues -- 0.40439 0.41472 0.42016 0.42647 0.44980 Alpha virt. eigenvalues -- 0.48017 0.49223 0.52721 0.53692 0.55705 Alpha virt. eigenvalues -- 0.57586 0.59843 0.61428 0.63714 0.67215 Alpha virt. eigenvalues -- 0.70892 0.74339 0.76458 0.78552 0.79105 Alpha virt. eigenvalues -- 0.80385 0.81585 0.85256 0.86869 0.87925 Alpha virt. eigenvalues -- 0.89208 0.92084 0.94044 0.94805 0.97868 Alpha virt. eigenvalues -- 0.99049 1.04427 1.05327 1.07218 1.08715 Alpha virt. eigenvalues -- 1.09402 1.12382 1.16029 1.21312 1.23941 Alpha virt. eigenvalues -- 1.25441 1.33973 1.35296 1.37500 1.43238 Alpha virt. eigenvalues -- 1.43768 1.44588 1.45966 1.47340 1.49378 Alpha virt. eigenvalues -- 1.49915 1.51304 1.53271 1.54978 1.57314 Alpha virt. eigenvalues -- 1.62225 1.62826 1.65950 1.68794 1.70082 Alpha virt. eigenvalues -- 1.74271 1.78244 1.80027 1.81512 1.82477 Alpha virt. eigenvalues -- 1.85876 1.87261 1.87632 1.92800 1.94672 Alpha virt. eigenvalues -- 1.96840 1.98355 2.00764 2.04313 2.08264 Alpha virt. eigenvalues -- 2.10957 2.12217 2.15198 2.15988 2.21284 Alpha virt. eigenvalues -- 2.22013 2.23533 2.24295 2.26219 2.28781 Alpha virt. eigenvalues -- 2.34630 2.36672 2.39273 2.39826 2.42249 Alpha virt. eigenvalues -- 2.45263 2.46041 2.47713 2.51091 2.52364 Alpha virt. eigenvalues -- 2.53451 2.54590 2.57732 2.60130 2.65340 Alpha virt. eigenvalues -- 2.67182 2.67754 2.69623 2.72501 2.73710 Alpha virt. eigenvalues -- 2.81489 2.83369 2.84011 2.85051 2.89657 Alpha virt. eigenvalues -- 2.91688 2.93897 2.95812 2.97482 2.98577 Alpha virt. eigenvalues -- 2.99602 3.02367 3.04354 3.08685 3.09093 Alpha virt. eigenvalues -- 3.10475 3.11624 3.15537 3.15962 3.19062 Alpha virt. eigenvalues -- 3.20134 3.20813 3.24084 3.25139 3.26684 Alpha virt. eigenvalues -- 3.28769 3.33639 3.34982 3.36555 3.37924 Alpha virt. eigenvalues -- 3.40573 3.41944 3.43715 3.52799 3.55045 Alpha virt. eigenvalues -- 3.57295 3.58032 3.62244 3.64335 3.69071 Alpha virt. eigenvalues -- 3.73966 3.78222 3.80267 3.84429 3.86330 Alpha virt. eigenvalues -- 3.90218 3.92460 3.93151 3.99613 4.05509 Alpha virt. eigenvalues -- 4.07846 4.12247 4.15974 4.22796 4.24371 Alpha virt. eigenvalues -- 4.26743 4.32842 4.33474 4.43159 4.49265 Alpha virt. eigenvalues -- 4.51712 4.54427 4.65512 4.68439 4.73389 Alpha virt. eigenvalues -- 4.77892 4.84594 5.06485 5.08812 5.18704 Alpha virt. eigenvalues -- 5.32807 5.39844 5.48998 5.61383 5.70246 Alpha virt. eigenvalues -- 5.78114 5.89659 6.07771 6.09126 6.23757 Alpha virt. eigenvalues -- 6.26969 6.34790 6.55963 6.63985 6.67189 Alpha virt. eigenvalues -- 6.69235 6.71808 6.90001 6.95005 7.06543 Alpha virt. eigenvalues -- 7.26492 21.99755 22.08123 22.15493 22.21227 Alpha virt. eigenvalues -- 22.95038 43.49665 43.78054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.879998 -0.093584 0.276130 -0.057573 -0.020425 -0.187784 2 O -0.093584 7.688879 0.003175 -0.000495 0.009831 -0.121938 3 C 0.276130 0.003175 4.808289 0.340417 0.370942 -0.069118 4 C -0.057573 -0.000495 0.340417 5.007064 -0.030824 -0.000347 5 C -0.020425 0.009831 0.370942 -0.030824 5.036278 0.219165 6 C -0.187784 -0.121938 -0.069118 -0.000347 0.219165 5.430918 7 C 0.366620 0.750970 -0.037627 0.000464 -0.034507 0.241119 8 H -0.041468 0.000294 0.390237 -0.067657 -0.055102 -0.001697 9 H 0.005841 0.000010 -0.027930 0.373886 -0.003897 0.001493 10 H 0.001360 0.000015 -0.035230 0.400182 0.010942 -0.000125 11 H 0.005117 -0.000126 -0.032220 0.383972 -0.008962 -0.000400 12 H 0.003983 -0.000357 -0.024777 -0.001371 0.365213 -0.007687 13 H 0.002395 0.000068 -0.024674 -0.012180 0.375629 -0.027807 14 H 0.003864 0.002954 0.003171 0.000213 -0.021348 0.345699 15 H 0.005749 0.004205 0.007057 0.000245 -0.010911 0.354217 7 8 9 10 11 12 1 O 0.366620 -0.041468 0.005841 0.001360 0.005117 0.003983 2 O 0.750970 0.000294 0.000010 0.000015 -0.000126 -0.000357 3 C -0.037627 0.390237 -0.027930 -0.035230 -0.032220 -0.024777 4 C 0.000464 -0.067657 0.373886 0.400182 0.383972 -0.001371 5 C -0.034507 -0.055102 -0.003897 0.010942 -0.008962 0.365213 6 C 0.241119 -0.001697 0.001493 -0.000125 -0.000400 -0.007687 7 C 4.561670 0.002602 0.000099 -0.000349 0.001447 0.005301 8 H 0.002602 0.678886 0.002066 -0.006895 0.010371 -0.004776 9 H 0.000099 0.002066 0.574827 -0.023148 -0.020168 0.001588 10 H -0.000349 -0.006895 -0.023148 0.540784 -0.020834 -0.000473 11 H 0.001447 0.010371 -0.020168 -0.020834 0.556025 0.000436 12 H 0.005301 -0.004776 0.001588 -0.000473 0.000436 0.587109 13 H 0.000968 0.010185 0.000474 0.000025 0.007621 -0.026103 14 H -0.007259 0.004035 -0.000045 0.000007 0.000029 -0.010476 15 H -0.007605 -0.000657 -0.000081 0.000010 -0.000029 0.001248 13 14 15 1 O 0.002395 0.003864 0.005749 2 O 0.000068 0.002954 0.004205 3 C -0.024674 0.003171 0.007057 4 C -0.012180 0.000213 0.000245 5 C 0.375629 -0.021348 -0.010911 6 C -0.027807 0.345699 0.354217 7 C 0.000968 -0.007259 -0.007605 8 H 0.010185 0.004035 -0.000657 9 H 0.000474 -0.000045 -0.000081 10 H 0.000025 0.000007 0.000010 11 H 0.007621 0.000029 -0.000029 12 H -0.026103 -0.010476 0.001248 13 H 0.596338 0.007048 -0.010186 14 H 0.007048 0.571891 -0.017261 15 H -0.010186 -0.017261 0.549220 Mulliken charges: 1 1 O -0.150223 2 O -0.243903 3 C 0.052157 4 C -0.335996 5 C -0.202025 6 C -0.175708 7 C 0.156088 8 H 0.079576 9 H 0.114984 10 H 0.133729 11 H 0.117723 12 H 0.111142 13 H 0.100198 14 H 0.117478 15 H 0.124780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.150223 2 O -0.243903 3 C 0.131733 4 C 0.030440 5 C 0.009315 6 C 0.066550 7 C 0.156088 Electronic spatial extent (au): = 757.0869 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3392 Y= 2.9821 Z= 0.4825 Tot= 4.5029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2705 YY= -43.6186 ZZ= -40.5775 XY= -4.4274 XZ= -0.4456 YZ= -0.0273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4483 YY= 0.2036 ZZ= 3.2447 XY= -4.4274 XZ= -0.4456 YZ= -0.0273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5505 YYY= -1.0841 ZZZ= 0.2866 XYY= 1.0787 XXY= 6.6838 XXZ= 2.8199 XZZ= -2.9091 YZZ= -0.7742 YYZ= 0.8918 XYZ= 0.8737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.7416 YYYY= -279.8864 ZZZZ= -80.3833 XXXY= -13.8105 XXXZ= 0.0100 YYYX= -0.8300 YYYZ= 0.3390 ZZZX= 0.1999 ZZZY= 0.4458 XXYY= -152.4811 XXZZ= -117.9202 YYZZ= -58.6985 XXYZ= -2.3994 YYXZ= 2.6380 ZZXY= -0.0003 N-N= 3.111987348534D+02 E-N=-1.430142213399D+03 KE= 3.438796965944D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 12 18:36:39 2022, MaxMem= 4026531840 cpu: 3.8 elap: 0.2 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C205-16\SP\RPBEPBE\Gen\C5H8O2\USCCQTLE\12-Apr-2022\0\\#p pbep be/gen empiricaldispersion=gd3 integral=grid=ultrafine scf=(intrep,xqc ,maxconventionalcycles=150)\\Title Card Required\\0,1\O,0,-0.048167,-0 .954442,0.165956\O,0,-2.280968,-0.844277,-0.177477\C,0,1.052402,-0.037 662,0.397493\C,0,2.313593,-0.600583,-0.229851\C,0,0.561779,1.30931,-0. 166828\C,0,-0.946919,1.22442,0.058716\C,0,-1.228688,-0.27849,-0.010859 \H,0,1.182888,0.041634,1.502819\H,0,3.167208,0.083612,-0.049708\H,0,2. 563247,-1.589684,0.200862\H,0,2.181529,-0.719779,-1.324241\H,0,1.0541, 2.172731,0.321254\H,0,0.788616,1.358181,-1.253142\H,0,-1.241158,1.5734 33,1.0727\H,0,-1.576353,1.767641,-0.6704\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-345.539165\RMSD=4.496e-09\Dipole=1.3137244,1.1732495,0.1898 476\Quadrupole=-2.5637421,0.1513675,2.4123746,-3.2916393,-0.3312924,-0 .020282\PG=C01 [X(C5H8O2)]\\@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 5 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.8 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 12 18:36:39 2022.