Job submitted to: compute-0-5.local Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/51829/Gau-22865.inp" -scrdir="/scr/kathy/51829/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 22866. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Jan-2018 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=60GB %chk=reactant_rdft_stable=opt.chk ------------------------------------------------------------ #p stable=opt b3lyp geom=connectivity def2tzvp symmetry=none ------------------------------------------------------------ 1/38=1,57=2,172=1/1; 2/12=2,15=3,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=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; 8/6=1,10=90,11=11/1; 9/8=-3,42=1,46=1/14; 5/5=2,8=3,17=40,38=5/8(-2); 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Jan 9 15:12:52 2018, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.02552 0.34165 0.51361 C 1.37052 0.37395 0.39997 C 2.5661 0.42246 0.29377 C 0.39707 3.53503 -0.88608 C -0.15803 2.57329 -0.43364 C -0.78927 1.44016 0.09775 H -0.50941 -0.52207 0.91788 H 3.63119 0.47401 0.19564 H 0.89421 4.39287 -1.2898 H -1.85478 1.41253 0.1863 ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 10 NQM= 10 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= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jan 9 15:12:52 2018, MaxMem= 8053063680 cpu: 1.0 elap: 0.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025524 0.341646 0.513611 2 6 0 1.370520 0.373946 0.399974 3 6 0 2.566102 0.422456 0.293771 4 6 0 0.397075 3.535028 -0.886082 5 6 0 -0.158033 2.573293 -0.433644 6 6 0 -0.789274 1.440160 0.097754 7 1 0 -0.509408 -0.522066 0.917878 8 1 0 3.631185 0.474010 0.195642 9 1 0 0.894210 4.392874 -1.289799 10 1 0 -1.854783 1.412534 0.186298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401034 0.000000 3 C 2.602189 1.201270 0.000000 4 C 3.512182 3.548799 3.973014 0.000000 5 C 2.427983 2.805088 3.546286 1.199074 0.000000 6 C 1.401065 2.427521 3.511794 2.600736 1.401727 7 H 1.069381 2.145971 3.277254 4.531666 3.395781 8 H 3.672893 2.272085 1.070836 4.582514 4.377347 9 H 4.528867 4.385656 4.589895 1.070527 2.269601 10 H 2.144790 3.395130 4.531670 3.275034 2.147243 6 7 8 9 10 6 C 0.000000 7 H 2.145055 0.000000 8 H 4.525869 4.319526 0.000000 9 H 3.671231 5.567819 5.005504 0.000000 10 H 1.069539 2.467371 5.565678 4.314887 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.4266995 2.9834981 2.0375817 Leave Link 202 at Tue Jan 9 15:12:52 2018, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.5608607957 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= 10 NActive= 10 NUniq= 10 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 Tue Jan 9 15:12:53 2018, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3357 LenP2D= 8573. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.47D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 238 238 238 238 238 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Tue Jan 9 15:12:53 2018, MaxMem= 8053063680 cpu: 2.9 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 9 15:12:53 2018, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+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= -231.059125957744 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Jan 9 15:12:55 2018, MaxMem= 8053063680 cpu: 11.1 elap: 1.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=253997260. 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= 22155 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= 8053063680 LenX= 7807511808 LenY= 7807453767 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= -230.787521628846 DIIS: error= 3.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.787521628846 IErMin= 1 ErrMin= 3.81D-02 ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-01 BMatP= 1.82D-01 IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.60D-03 MaxDP=3.08D-01 OVMax= 1.91D-01 Cycle 2 Pass 0 IDiag 1: E= -230.876078307873 Delta-E= -0.088556679027 Rises=F Damp=T DIIS: error= 4.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.876078307873 IErMin= 2 ErrMin= 4.79D-03 ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-03 BMatP= 1.82D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: -0.440D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.419D-01 0.104D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=1.25D-01 DE=-8.86D-02 OVMax= 1.09D-01 Cycle 3 Pass 0 IDiag 1: E= -230.967753893902 Delta-E= -0.091675586029 Rises=F Damp=F DIIS: error= 6.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.967753893902 IErMin= 2 ErrMin= 4.79D-03 ErrMax= 6.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-03 BMatP= 6.59D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.66D-02 Coeff-Com: -0.623D-01 0.466D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.581D-01 0.435D+00 0.623D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=8.88D-03 DE=-9.17D-02 OVMax= 2.47D-02 Cycle 4 Pass 0 IDiag 1: E= -230.970593908818 Delta-E= -0.002840014916 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.970593908818 IErMin= 4 ErrMin= 4.29D-03 ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 4.30D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: -0.385D-01 0.167D+00 0.405D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.265D+00 0.735D+00 Coeff: -0.368D-01 0.160D+00 0.399D+00 0.477D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=4.44D-03 DE=-2.84D-03 OVMax= 1.75D-02 Cycle 5 Pass 0 IDiag 1: E= -230.971795718578 Delta-E= -0.001201809760 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.971795718578 IErMin= 5 ErrMin= 2.69D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: -0.192D-01 0.553D-01 0.206D+00 0.353D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.235D+00 0.765D+00 Coeff: -0.187D-01 0.538D-01 0.200D+00 0.350D+00 0.415D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.11D-05 MaxDP=1.56D-03 DE=-1.20D-03 OVMax= 8.67D-03 Cycle 6 Pass 0 IDiag 1: E= -230.972203994146 Delta-E= -0.000408275568 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.972203994146 IErMin= 6 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: -0.585D-02 0.111D-01 0.592D-01 0.121D+00 0.213D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.583D-02 0.111D-01 0.589D-01 0.121D+00 0.213D+00 0.602D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.56D-04 DE=-4.08D-04 OVMax= 9.50D-04 Cycle 7 Pass 0 IDiag 1: E= -230.972214496795 Delta-E= -0.000010502649 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.972214496795 IErMin= 7 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-03 0.821D-03 0.754D-02 0.173D-01 0.450D-01 0.155D+00 Coeff-Com: 0.775D+00 Coeff: -0.865D-03 0.821D-03 0.754D-02 0.173D-01 0.450D-01 0.155D+00 Coeff: 0.775D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=8.16D-05 DE=-1.05D-05 OVMax= 1.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -230.972215646419 Delta-E= -0.000001149625 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.972215646419 IErMin= 1 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=8.16D-05 DE=-1.15D-06 OVMax= 1.08D-04 Cycle 9 Pass 1 IDiag 1: E= -230.972215632253 Delta-E= 0.000000014167 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.972215646419 IErMin= 1 ErrMin= 5.96D-06 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D+00 0.342D+00 Coeff: 0.658D+00 0.342D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=1.84D-05 DE= 1.42D-08 OVMax= 8.04D-05 Cycle 10 Pass 1 IDiag 1: E= -230.972215653104 Delta-E= -0.000000020852 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.972215653104 IErMin= 3 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00 0.174D+00 0.604D+00 Coeff: 0.222D+00 0.174D+00 0.604D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=3.57D-06 DE=-2.09D-08 OVMax= 1.27D-05 Cycle 11 Pass 1 IDiag 1: E= -230.972215653436 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.972215653436 IErMin= 4 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 5.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-01 0.726D-01 0.423D+00 0.443D+00 Coeff: 0.621D-01 0.726D-01 0.423D+00 0.443D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=1.86D-06 DE=-3.31D-10 OVMax= 8.11D-06 Cycle 12 Pass 1 IDiag 1: E= -230.972215653655 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.972215653655 IErMin= 5 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.133D-01 0.148D+00 0.288D+00 0.553D+00 Coeff: -0.225D-02 0.133D-01 0.148D+00 0.288D+00 0.553D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=5.32D-07 DE=-2.19D-10 OVMax= 2.01D-06 Cycle 13 Pass 1 IDiag 1: E= -230.972215653685 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.972215653685 IErMin= 6 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.368D-02 0.598D-01 0.143D+00 0.319D+00 0.479D+00 Coeff: -0.502D-02 0.368D-02 0.598D-01 0.143D+00 0.319D+00 0.479D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=1.30D-07 DE=-3.01D-11 OVMax= 4.23D-07 SCF Done: E(RB3LYP) = -230.972215654 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0054 KE= 2.297319889325D+02 PE=-8.727006622410D+02 EE= 2.434355968591D+02 Leave Link 502 at Tue Jan 9 15:13:33 2018, MaxMem= 8053063680 cpu: 145.9 elap: 38.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.21680 -10.21626 -10.18433 -10.18386 -10.17858 Alpha occ. eigenvalues -- -10.17801 -0.83560 -0.77009 -0.73416 -0.65669 Alpha occ. eigenvalues -- -0.56264 -0.52875 -0.51194 -0.47477 -0.43521 Alpha occ. eigenvalues -- -0.36951 -0.31273 -0.29523 -0.28505 -0.23925 Alpha virt. eigenvalues -- -0.07455 0.01133 0.03930 0.05915 0.06899 Alpha virt. eigenvalues -- 0.07023 0.07580 0.09324 0.11226 0.11953 Alpha virt. eigenvalues -- 0.15281 0.15794 0.18226 0.19280 0.22456 Alpha virt. eigenvalues -- 0.24294 0.25187 0.25242 0.25412 0.27159 Alpha virt. eigenvalues -- 0.31124 0.31577 0.35007 0.35601 0.36744 Alpha virt. eigenvalues -- 0.38385 0.39668 0.39806 0.40641 0.41506 Alpha virt. eigenvalues -- 0.43686 0.44507 0.49077 0.51562 0.54280 Alpha virt. eigenvalues -- 0.54716 0.55923 0.58280 0.59306 0.62930 Alpha virt. eigenvalues -- 0.63068 0.65332 0.69337 0.69856 0.70834 Alpha virt. eigenvalues -- 0.74750 0.77689 0.79089 0.86101 0.91058 Alpha virt. eigenvalues -- 0.91179 0.93028 0.94575 0.96105 0.99282 Alpha virt. eigenvalues -- 1.00124 1.01259 1.01615 1.05473 1.07053 Alpha virt. eigenvalues -- 1.08399 1.15945 1.22177 1.25373 1.26430 Alpha virt. eigenvalues -- 1.29689 1.33724 1.34634 1.40207 1.40817 Alpha virt. eigenvalues -- 1.41674 1.45006 1.46058 1.50098 1.52234 Alpha virt. eigenvalues -- 1.55569 1.56001 1.56131 1.58082 1.58715 Alpha virt. eigenvalues -- 1.59987 1.63720 1.65483 1.70121 1.70703 Alpha virt. eigenvalues -- 1.78881 1.80650 1.81128 1.85971 1.90390 Alpha virt. eigenvalues -- 1.92868 2.00528 2.11217 2.18657 2.22010 Alpha virt. eigenvalues -- 2.24740 2.25682 2.28961 2.32710 2.41542 Alpha virt. eigenvalues -- 2.42533 2.50079 2.50204 2.51264 2.51833 Alpha virt. eigenvalues -- 2.52054 2.55012 2.57141 2.61525 2.61558 Alpha virt. eigenvalues -- 2.62872 2.65294 2.65693 2.66257 2.68550 Alpha virt. eigenvalues -- 2.73923 2.75756 2.77336 2.82158 2.83905 Alpha virt. eigenvalues -- 2.83971 2.85949 2.87478 2.88519 2.89199 Alpha virt. eigenvalues -- 2.90069 2.91556 2.93126 2.94833 2.95956 Alpha virt. eigenvalues -- 2.96975 2.98823 3.03243 3.03635 3.04084 Alpha virt. eigenvalues -- 3.04882 3.06356 3.06516 3.08544 3.13302 Alpha virt. eigenvalues -- 3.13585 3.19314 3.20501 3.22778 3.23884 Alpha virt. eigenvalues -- 3.33048 3.33752 3.33796 3.35060 3.35259 Alpha virt. eigenvalues -- 3.35750 3.37769 3.41362 3.43545 3.57542 Alpha virt. eigenvalues -- 3.61815 3.68340 3.71549 3.73938 3.85397 Alpha virt. eigenvalues -- 3.90683 3.95773 3.98683 4.09664 4.11465 Alpha virt. eigenvalues -- 4.24242 4.30120 4.31363 4.37198 4.49905 Alpha virt. eigenvalues -- 4.55470 4.67654 4.79758 4.80362 4.87870 Alpha virt. eigenvalues -- 4.91123 4.97478 4.98203 4.98454 5.07060 Alpha virt. eigenvalues -- 5.08004 5.39113 5.46197 5.65364 22.41025 Alpha virt. eigenvalues -- 22.51663 22.56808 22.78605 23.28019 23.69106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053022 0.519688 -0.106271 -0.008664 -0.065216 0.448782 2 C 0.519688 4.798582 0.799485 0.000653 0.012667 -0.063863 3 C -0.106271 0.799485 5.018855 0.003927 0.001223 -0.010123 4 C -0.008664 0.000653 0.003927 5.020157 0.796629 -0.108221 5 C -0.065216 0.012667 0.001223 0.796629 4.802518 0.519756 6 C 0.448782 -0.063863 -0.010123 -0.108221 0.519756 5.057413 7 H 0.418342 -0.041599 -0.001512 0.000877 0.010066 -0.060434 8 H 0.003073 0.010981 0.368798 0.000157 0.000103 -0.000608 9 H -0.000590 0.000088 0.000149 0.368243 0.011733 0.003125 10 H -0.060109 0.009858 0.000912 -0.002004 -0.040489 0.418011 7 8 9 10 1 C 0.418342 0.003073 -0.000590 -0.060109 2 C -0.041599 0.010981 0.000088 0.009858 3 C -0.001512 0.368798 0.000149 0.000912 4 C 0.000877 0.000157 0.368243 -0.002004 5 C 0.010066 0.000103 0.011733 -0.040489 6 C -0.060434 -0.000608 0.003125 0.418011 7 H 0.541197 -0.000009 0.000005 -0.000322 8 H -0.000009 0.426647 0.000005 0.000006 9 H 0.000005 0.000005 0.426278 -0.000017 10 H -0.000322 0.000006 -0.000017 0.540747 Mulliken charges: 1 1 C -0.202057 2 C -0.046540 3 C -0.075444 4 C -0.071754 5 C -0.048991 6 C -0.203838 7 H 0.133389 8 H 0.190848 9 H 0.190980 10 H 0.133407 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068669 2 C -0.046540 3 C 0.115404 4 C 0.119226 5 C -0.048991 6 C -0.070430 Electronic spatial extent (au): = 916.6009 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0734 Y= -0.0289 Z= 0.0174 Tot= 0.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2701 YY= -32.2846 ZZ= -36.8682 XY= 2.5397 XZ= -1.8469 YZ= -2.7298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2042 YY= 0.1897 ZZ= -4.3939 XY= 2.5397 XZ= -1.8469 YZ= -2.7298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.3872 YYY= -127.3778 ZZZ= -0.4568 XYY= -8.3834 XXY= -44.1039 XXZ= -0.3586 XZZ= -20.8908 YZZ= -51.0058 YYZ= -13.6583 XYZ= -4.9120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.6026 YYYY= -674.8591 ZZZZ= -106.7683 XXXY= -17.8027 XXXZ= -13.3436 YYYX= 39.9079 YYYZ= -2.5274 ZZZX= -16.8693 ZZZY= 68.8911 XXYY= -201.1405 XXZZ= -92.2345 YYZZ= -142.9303 XXYZ= 21.2101 YYXZ= -29.3074 ZZXY= -3.5761 N-N= 1.685608607957D+02 E-N=-8.727006654375D+02 KE= 2.297319889325D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 9 15:13:33 2018, MaxMem= 8053063680 cpu: 1.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 210 NOA= 20 NOB= 20 NVA= 190 NVB= 190 **** Warning!!: The largest alpha MO coefficient is 0.58938271D+02 Leave Link 801 at Tue Jan 9 15:13:33 2018, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l914.exe) RHF ground state Doing stability rather than CIS. Keep R1 and R2 ints in memory in canonical form, NReq=549589146. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8053063680 DFT=T DoStab=T Mixed=T DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: 24 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 2000 roots to seek: 24 dimension of matrix: 7600 Iteration 1 Dimension 24 NMult 0 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12 JSym2X= 0. New state 1 was old state 2 Excitation Energies [eV] at current iteration: Root 1 : 1.875992759557058 Root 2 : 4.173832968519346 Root 3 : 4.201546020810356 Root 4 : 4.460825007581263 Root 5 : 4.560331404867107 Root 6 : 4.788351602060187 Root 7 : 5.447286473051424 Root 8 : 5.583799939068331 Root 9 : 5.706091665941544 Root 10 : 6.032209515173333 Root 11 : 6.105316243931331 Root 12 : 6.169893139283305 Root 13 : 6.205307560136623 Root 14 : 6.238017537762663 Root 15 : 6.387435458046028 Root 16 : 6.408976092589596 Root 17 : 7.179612001115486 Root 18 : 7.439730963332793 Root 19 : 7.489462412531605 Root 20 : 7.684461128054061 Root 21 : 7.720178516531577 Root 22 : 10.613795748906960 Root 23 : 12.715225393065550 Root 24 : 16.671654149169520 Iteration 2 Dimension 48 NMult 24 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12 JSym2X= 0. Root 1 not converged, maximum delta is 0.112074577038125 Excitation Energies [eV] at current iteration: Root 1 : 1.277437222921624 Change is -0.598555536635434 Root 2 : 3.486287605594946 Change is -0.687545362924400 Root 3 : 3.735946783995975 Change is -0.465599236814381 Root 4 : 3.960622296785718 Change is -0.500202710795545 Root 5 : 4.049458518944357 Change is -1.982750996228977 Root 6 : 4.409503650165848 Change is -1.828513887596815 Root 7 : 4.520772147325161 Change is -0.039559257541946 Root 8 : 4.739363223376098 Change is -0.048988378684089 Root 9 : 4.855065098961323 Change is -0.728734840107008 Root 10 : 5.227412248027312 Change is -0.219874225024112 Root 11 : 5.375538746139677 Change is -0.794354393143628 Root 12 : 5.643986222804303 Change is -0.062105443137241 Root 13 : 5.676454168211093 Change is -0.428862075720239 Root 14 : 5.856555220443818 Change is -0.348752339692805 Root 15 : 6.078025755795979 Change is -0.330950336793617 Root 16 : 6.289057941559353 Change is -0.098377516486675 Root 17 : 6.985861669465710 Change is -0.193750331649776 Root 18 : 7.215870538060379 Change is -0.223860425272415 Root 19 : 7.259285875394439 Change is -0.230176537137166 Root 20 : 7.629317054047544 Change is -0.055144074006518 Root 21 : 7.669075732454441 Change is -0.051102784077136 Root 22 : 8.941312798371065 Root 23 : 9.016569400959192 Change is -1.597226347947770 Root 24 : 9.453225614531032 Change is -3.261999778534520 Iteration 3 Dimension 54 NMult 48 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3 JSym2X= 0. Root 1 not converged, maximum delta is 0.006027911015911 Excitation Energies [eV] at current iteration: Root 1 : 1.266118200036509 Change is -0.011319022885114 Root 2 : 3.430206174658932 Change is -0.056081430936014 Root 3 : 3.714966081807376 Change is -0.020980702188598 Root 4 : 4.515904626135647 Change is -0.004867521189514 Root 5 : 4.738643493978665 Change is -0.000719729397434 Root 6 : 5.179864327257925 Change is -0.195674418881751 Iteration 4 Dimension 60 NMult 54 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3 JSym2X= 0. Root 1 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.265977102823957 Change is -0.000141097212552 Root 2 : 3.429469221319827 Change is -0.000736953339105 Root 3 : 3.714444672433038 Change is -0.000521409374338 Root 4 : 4.515601879830339 Change is -0.000302746305308 Root 5 : 4.738487454078961 Change is -0.000156039899703 Root 6 : 5.161216072924493 Change is -0.018648254333432 Convergence achieved on expansion vectors. *********************************************************************** Stability analysis using singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Eigenvectors of the stability matrix: Excited state symmetry could not be determined. Eigenvector 1: Triplet-?Sym Eigenvalue= 0.0465238 =2.000 16 -> 21 -0.11105 17 -> 24 0.11298 20 -> 21 0.66925 The wavefunction is stable under the perturbations considered. Leave Link 914 at Tue Jan 9 15:16:23 2018, MaxMem= 8053063680 cpu: 1360.2 elap: 170.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l508.exe) The wavefunction is already stable. Leave Link 508 at Tue Jan 9 15:16:23 2018, MaxMem= 8053063680 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.21680 -10.21626 -10.18433 -10.18386 -10.17858 Alpha occ. eigenvalues -- -10.17801 -0.83560 -0.77009 -0.73416 -0.65669 Alpha occ. eigenvalues -- -0.56264 -0.52875 -0.51194 -0.47477 -0.43521 Alpha occ. eigenvalues -- -0.36951 -0.31273 -0.29523 -0.28505 -0.23925 Alpha virt. eigenvalues -- -0.07455 0.01133 0.03930 0.05915 0.06899 Alpha virt. eigenvalues -- 0.07023 0.07580 0.09324 0.11226 0.11953 Alpha virt. eigenvalues -- 0.15281 0.15794 0.18226 0.19280 0.22456 Alpha virt. eigenvalues -- 0.24294 0.25187 0.25242 0.25412 0.27159 Alpha virt. eigenvalues -- 0.31124 0.31577 0.35007 0.35601 0.36744 Alpha virt. eigenvalues -- 0.38385 0.39668 0.39806 0.40641 0.41506 Alpha virt. eigenvalues -- 0.43686 0.44507 0.49077 0.51562 0.54280 Alpha virt. eigenvalues -- 0.54716 0.55923 0.58280 0.59306 0.62930 Alpha virt. eigenvalues -- 0.63068 0.65332 0.69337 0.69856 0.70834 Alpha virt. eigenvalues -- 0.74750 0.77689 0.79089 0.86101 0.91058 Alpha virt. eigenvalues -- 0.91179 0.93028 0.94575 0.96105 0.99282 Alpha virt. eigenvalues -- 1.00124 1.01259 1.01615 1.05473 1.07053 Alpha virt. eigenvalues -- 1.08399 1.15945 1.22177 1.25373 1.26430 Alpha virt. eigenvalues -- 1.29689 1.33724 1.34634 1.40207 1.40817 Alpha virt. eigenvalues -- 1.41674 1.45006 1.46058 1.50098 1.52234 Alpha virt. eigenvalues -- 1.55569 1.56001 1.56131 1.58082 1.58715 Alpha virt. eigenvalues -- 1.59987 1.63720 1.65483 1.70121 1.70703 Alpha virt. eigenvalues -- 1.78881 1.80650 1.81128 1.85971 1.90390 Alpha virt. eigenvalues -- 1.92868 2.00528 2.11217 2.18657 2.22010 Alpha virt. eigenvalues -- 2.24740 2.25682 2.28961 2.32710 2.41542 Alpha virt. eigenvalues -- 2.42533 2.50079 2.50204 2.51264 2.51833 Alpha virt. eigenvalues -- 2.52054 2.55012 2.57141 2.61525 2.61558 Alpha virt. eigenvalues -- 2.62872 2.65294 2.65693 2.66257 2.68550 Alpha virt. eigenvalues -- 2.73923 2.75756 2.77336 2.82158 2.83905 Alpha virt. eigenvalues -- 2.83971 2.85949 2.87478 2.88519 2.89199 Alpha virt. eigenvalues -- 2.90069 2.91556 2.93126 2.94833 2.95956 Alpha virt. eigenvalues -- 2.96975 2.98823 3.03243 3.03635 3.04084 Alpha virt. eigenvalues -- 3.04882 3.06356 3.06516 3.08544 3.13302 Alpha virt. eigenvalues -- 3.13585 3.19314 3.20501 3.22778 3.23884 Alpha virt. eigenvalues -- 3.33048 3.33752 3.33796 3.35060 3.35259 Alpha virt. eigenvalues -- 3.35750 3.37769 3.41362 3.43545 3.57542 Alpha virt. eigenvalues -- 3.61815 3.68340 3.71549 3.73938 3.85397 Alpha virt. eigenvalues -- 3.90683 3.95773 3.98683 4.09664 4.11465 Alpha virt. eigenvalues -- 4.24242 4.30120 4.31363 4.37198 4.49905 Alpha virt. eigenvalues -- 4.55470 4.67654 4.79758 4.80362 4.87870 Alpha virt. eigenvalues -- 4.91123 4.97478 4.98203 4.98454 5.07060 Alpha virt. eigenvalues -- 5.08004 5.39113 5.46197 5.65364 22.41025 Alpha virt. eigenvalues -- 22.51663 22.56808 22.78605 23.28019 23.69106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053022 0.519688 -0.106271 -0.008664 -0.065216 0.448782 2 C 0.519688 4.798582 0.799485 0.000653 0.012667 -0.063863 3 C -0.106271 0.799485 5.018855 0.003927 0.001223 -0.010123 4 C -0.008664 0.000653 0.003927 5.020157 0.796629 -0.108221 5 C -0.065216 0.012667 0.001223 0.796629 4.802518 0.519756 6 C 0.448782 -0.063863 -0.010123 -0.108221 0.519756 5.057413 7 H 0.418342 -0.041599 -0.001512 0.000877 0.010066 -0.060434 8 H 0.003073 0.010981 0.368798 0.000157 0.000103 -0.000608 9 H -0.000590 0.000088 0.000149 0.368243 0.011733 0.003125 10 H -0.060109 0.009858 0.000912 -0.002004 -0.040489 0.418011 7 8 9 10 1 C 0.418342 0.003073 -0.000590 -0.060109 2 C -0.041599 0.010981 0.000088 0.009858 3 C -0.001512 0.368798 0.000149 0.000912 4 C 0.000877 0.000157 0.368243 -0.002004 5 C 0.010066 0.000103 0.011733 -0.040489 6 C -0.060434 -0.000608 0.003125 0.418011 7 H 0.541197 -0.000009 0.000005 -0.000322 8 H -0.000009 0.426647 0.000005 0.000006 9 H 0.000005 0.000005 0.426278 -0.000017 10 H -0.000322 0.000006 -0.000017 0.540747 Mulliken charges: 1 1 C -0.202057 2 C -0.046540 3 C -0.075444 4 C -0.071754 5 C -0.048991 6 C -0.203838 7 H 0.133389 8 H 0.190848 9 H 0.190980 10 H 0.133407 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068669 2 C -0.046540 3 C 0.115404 4 C 0.119226 5 C -0.048991 6 C -0.070430 Electronic spatial extent (au): = 916.6009 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0734 Y= -0.0289 Z= 0.0174 Tot= 0.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2701 YY= -32.2846 ZZ= -36.8682 XY= 2.5397 XZ= -1.8469 YZ= -2.7298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2042 YY= 0.1897 ZZ= -4.3939 XY= 2.5397 XZ= -1.8469 YZ= -2.7298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.3872 YYY= -127.3778 ZZZ= -0.4568 XYY= -8.3834 XXY= -44.1039 XXZ= -0.3586 XZZ= -20.8908 YZZ= -51.0058 YYZ= -13.6583 XYZ= -4.9120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.6026 YYYY= -674.8591 ZZZZ= -106.7683 XXXY= -17.8027 XXXZ= -13.3436 YYYX= 39.9079 YYYZ= -2.5274 ZZZX= -16.8693 ZZZY= 68.8911 XXYY= -201.1405 XXZZ= -92.2345 YYZZ= -142.9303 XXYZ= 21.2101 YYXZ= -29.3074 ZZXY= -3.5761 N-N= 1.685608607957D+02 E-N=-8.727006654375D+02 KE= 2.297319889325D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 9 15:16:24 2018, MaxMem= 8053063680 cpu: 1.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-5\Stability\RB3LYP\def2TZVP\C6H4\KATHY\09-Jan-2018\ 0\\#p stable=opt b3lyp geom=connectivity def2tzvp symmetry=none\\Title Card Required\\0,1\C,0,-0.02552388,0.34164639,0.51361147\C,0,1.370520 1,0.37394615,0.39997428\C,0,2.56610227,0.42245563,0.29377121\C,0,0.397 07497,3.53502849,-0.88608199\C,0,-0.15803259,2.57329338,-0.43364376\C, 0,-0.78927388,1.44016017,0.09775391\H,0,-0.50940803,-0.52206603,0.9178 7837\H,0,3.63118531,0.47400959,0.19564242\H,0,0.89420975,4.39287363,-1 .28979868\H,0,-1.85478342,1.41253393,0.18629778\\Version=ES64L-G16RevA .03\HF=-230.9722157\RMSD=5.728e-09\Dipole=-0.0288586,-0.0113527,0.0068 454\Quadrupole=3.1257299,0.1410051,-3.266735,1.8882312,-1.3731472,-2.0 295504\PG=Unknown\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 25 minutes 26.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 31.4 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 15:16:24 2018.