Entering Gaussian System, Link 0=g09 Input=benzene_MP5.inp Output=benzene_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145343/Gau-15432.inp" -scrdir="/mnt/beegfs/tmpdir/1145343/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 15433. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Nov-2020 ****************************************** %mem=480gb %nproc=16 Will use up to 16 processors via shared memory. ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ------- benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.63145 0. C -2.2789 1.31572 0. C -2.2789 -1.31572 0. C 0. -2.63145 0. C 2.2789 -1.31572 0. C 2.2789 1.31572 0. H -4.04726 2.33669 0. H -4.04726 -2.33669 0. H 0. -4.67337 0. H 4.04726 -2.33669 0. H 4.04726 2.33669 0. H 0. 4.67337 0. NAtoms= 12 NQM= 12 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 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392503 0.000000 2 6 0 -1.205943 0.696252 0.000000 3 6 0 -1.205943 -0.696252 0.000000 4 6 0 0.000000 -1.392503 0.000000 5 6 0 1.205943 -0.696252 0.000000 6 6 0 1.205943 0.696252 0.000000 7 1 0 -2.141717 1.236521 0.000000 8 1 0 -2.141717 -1.236521 0.000000 9 1 0 0.000000 -2.473041 0.000000 10 1 0 2.141717 -1.236521 0.000000 11 1 0 2.141717 1.236521 0.000000 12 1 0 0.000000 2.473041 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392503 0.000000 3 C 2.411886 1.392503 0.000000 4 C 2.785006 2.411886 1.392503 0.000000 5 C 2.411886 2.785006 2.411886 1.392503 0.000000 6 C 1.392503 2.411886 2.785006 2.411886 1.392503 7 H 2.147389 1.080538 2.147389 3.390976 3.865545 8 H 3.390976 2.147389 1.080538 2.147389 3.390976 9 H 3.865545 3.390976 2.147389 1.080538 2.147389 10 H 3.390976 3.865545 3.390976 2.147389 1.080538 11 H 2.147389 3.390976 3.865545 3.390976 2.147389 12 H 1.080538 2.147389 3.390976 3.865545 3.390976 6 7 8 9 10 6 C 0.000000 7 H 3.390976 0.000000 8 H 3.865545 2.473041 0.000000 9 H 3.390976 4.283434 2.473041 0.000000 10 H 2.147389 4.946083 4.283434 2.473041 0.000000 11 H 1.080538 4.283434 4.946083 4.283434 2.473041 12 H 2.147389 2.473041 4.283434 4.946083 4.283434 11 12 11 H 0.000000 12 H 2.473041 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392503 0.000000 2 6 0 1.205943 0.696252 0.000000 3 6 0 1.205943 -0.696252 0.000000 4 6 0 0.000000 -1.392503 0.000000 5 6 0 -1.205943 -0.696252 0.000000 6 6 0 -1.205943 0.696252 0.000000 7 1 0 2.141717 1.236521 0.000000 8 1 0 2.141717 -1.236521 0.000000 9 1 0 0.000000 -2.473041 0.000000 10 1 0 -2.141717 -1.236521 0.000000 11 1 0 -2.141717 1.236521 0.000000 12 1 0 0.000000 2.473041 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897 Leave Link 202 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 162 were deleted. There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 24 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 18 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 240 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8798192295 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/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= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18 Leave Link 302 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 5 11:47:40 2020, MaxMem= 64424509440 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -231.077043165512 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U) (B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G) (B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U) (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U) (E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (A2G) (E2G) (E2G) (B1U) Beta Orbitals: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U) (B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G) (B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U) (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U) (E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (A2G) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Thu Nov 5 11:47:40 2020, MaxMem= 64424509440 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24407546. IVT= 66194 IEndB= 66194 NGot= 64424509440 MDV= 64418752907 LenX= 64418752907 LenY= 64418738066 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. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -230.472762441618 DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.472762441618 IErMin= 1 ErrMin= 4.77D-02 ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00 IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.441 Goal= None Shift= 0.000 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -230.685890199326 Delta-E= -0.213127757707 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.685890199326 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.03D+00 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: 0.220D+00 0.780D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.179D+00 0.821D+00 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02 Cycle 3 Pass 1 IDiag 1: E= -230.720258878990 Delta-E= -0.034368679664 Rises=F Damp=F DIIS: error= 4.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.720258878990 IErMin= 3 ErrMin= 4.90D-03 ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02 Coeff-Com: -0.216D-01 0.143D+00 0.879D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.136D+00 0.885D+00 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: E= -230.722207673464 Delta-E= -0.001948794474 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.722207673464 IErMin= 4 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03 Cycle 5 Pass 1 IDiag 1: E= -230.722242949662 Delta-E= -0.000035276198 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.722242949662 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04 Cycle 6 Pass 1 IDiag 1: E= -230.722244975862 Delta-E= -0.000002026200 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.722244975862 IErMin= 6 ErrMin= 7.26D-06 ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05 Cycle 7 Pass 1 IDiag 1: E= -230.722244985590 Delta-E= -0.000000009728 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.722244985590 IErMin= 7 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 Coeff-Com: 0.126D+01 Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 Coeff: 0.126D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.73D-09 OVMax= 3.10D-06 Cycle 8 Pass 1 IDiag 1: E= -230.722244985702 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.722244985702 IErMin= 8 ErrMin= 8.68D-08 ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 Coeff-Com: -0.242D+00 0.120D+01 Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 Coeff: -0.242D+00 0.120D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.12D-10 OVMax= 3.27D-07 Cycle 9 Pass 1 IDiag 1: E= -230.722244985705 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.722244985705 IErMin= 9 ErrMin= 1.32D-08 ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 Coeff-Com: 0.374D-01-0.297D+00 0.126D+01 Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 Coeff: 0.374D-01-0.297D+00 0.126D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=1.91D-09 MaxDP=2.57D-08 DE=-2.79D-12 OVMax= 5.76D-08 SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Nov 5 11:47:41 2020, MaxMem= 64424509440 cpu: 16.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.10D-04 Largest core mixing into a valence orbital is 5.08D-05 Largest valence mixing into a core orbital is 1.10D-04 Largest core mixing into a valence orbital is 5.08D-05 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93 **** Warning!!: The largest alpha MO coefficient is 0.12852847D+02 **** Warning!!: The largest beta MO coefficient is 0.12852847D+02 Leave Link 801 at Thu Nov 5 11:47:41 2020, MaxMem= 64424509440 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 64424509440 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 108 LenV= 64423975837 LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842 LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0 NonZer= 69980688 LenScr= 105512960 LnRSAI= 25380864 LnScr1= 38666240 LExtra= 0 Total= 221872906 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 16 JobTyp=1 Pass 1: I= 1 to 108. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Begin second half transformation for I= 100. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 108 LenV= 64423975837 LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846 LTotAB= 0 MaxLAS= 12807936 LenRXY= 0 NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864 LnScr1= 38666240 LExtra= 0 Total= 135192326 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 16 JobTyp=2 Pass 1: I= 1 to 108. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Begin second half transformation for I= 100. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00 alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00 beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00 ANorm= 0.1139257271D+01 E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03 Leave Link 804 at Thu Nov 5 11:47:52 2020, MaxMem= 64424509440 cpu: 172.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 64424509440. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.23153863213D+03 MP4(D)= -0.20595510D-01 MP4(S)= -0.55264691D-02 MP4(R+Q)= 0.22165734D-01 Time for triples= 1100.00 seconds. MP4(T)= -0.38196524D-01 E3= -0.34055065D-01 EUMP3= -0.23153863213D+03 E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03 E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03 E4(SDTQ)= -0.42152769D-01 UMP4(SDTQ)= -0.23158078490D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.23135124773D+03 E(CISD,4)= -0.23133169180D+03 Largest amplitude= 6.89D-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 s+1,s+2 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 s+1 to s+3 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 s+1 to s+4 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785 s+1 to s+5 0.00000 0.00000 -230.722245 s+1 to s+6 0.00000 0.00000 -230.722245 Leave Link 916 at Thu Nov 5 11:49:28 2020, MaxMem= 64424509440 cpu: 1469.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 1371327160 words of disk space. Time for triples= 8625.64 seconds. Disk space used for TT scratch files : 2714704875 words E5TTaaa = -0.18003099D-04 E5TTaab = -0.15189878D-02 E5TTabb = -0.15189878D-02 E5TTbbb = -0.18003099D-04 E5TT = -0.30739818D-02 E5TQ2 = 0.89563368D-02 EQQ2 = -0.51674017D-02 EMP5QQ(I) = 0.19329705175D-02 Time for triples= 10079.33 seconds. EMP5DT = 0.26038680722D-02 EMP5(ST+TQ(I)) = 0.21748530474D-02 EMP5DQ = 0.30765224687D-02 EMP5DD = -0.51402605400D-02 EMP5SS = -0.11560787062D-02 EMP5SD = 0.55011786619D-03 DEMP5 = 0.47569460626D-02 MP5 = -0.23157602795D+03 Pade Approximates from MP energies [1,0] = -0.23154018202D+03 [1,1] = -0.23136135776D+03 [2,1] = -0.23157879759D+03 Leave Link 915 at Thu Nov 5 14:30:20 2020, MaxMem= 64424509440 cpu: 149269.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U) (A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) (B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U) (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U) (E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G) (E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (A2G) (E2G) (E2G) (B1U) Beta Orbitals: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U) (A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) (B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U) (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U) (E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G) (E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (A2G) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614 Alpha occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231 Alpha occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527 Alpha occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384 Alpha occ. eigenvalues -- -0.33384 Alpha virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026 Alpha virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831 Alpha virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019 Alpha virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158 Alpha virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520 Alpha virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030 Alpha virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847 Alpha virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436 Alpha virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710 Alpha virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707 Alpha virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904 Alpha virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158 Alpha virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556 Alpha virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041 Alpha virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069 Alpha virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323 Alpha virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937 Alpha virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483 Alpha virt. eigenvalues -- 3.28855 3.28855 4.04719 Beta occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614 Beta occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231 Beta occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527 Beta occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384 Beta occ. eigenvalues -- -0.33384 Beta virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026 Beta virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831 Beta virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019 Beta virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158 Beta virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520 Beta virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030 Beta virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847 Beta virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436 Beta virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710 Beta virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707 Beta virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904 Beta virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158 Beta virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556 Beta virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041 Beta virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069 Beta virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323 Beta virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937 Beta virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483 Beta virt. eigenvalues -- 3.28855 3.28855 4.04719 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614 1 1 C 1S 0.40698 0.57569 0.00000 0.57587 0.00000 2 2S 0.00710 0.01047 0.00000 0.01073 0.00000 3 3S -0.00187 -0.00466 0.00000 -0.00658 0.00000 4 4PX 0.00000 0.00000 -0.00005 0.00000 -0.00007 5 4PY 0.00009 0.00005 0.00000 0.00005 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00152 0.00000 0.00071 8 5PY -0.00024 0.00037 0.00000 0.00153 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00006 -0.00008 0.00000 -0.00052 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 -0.00009 -0.00007 0.00000 -0.00006 0.00000 14 6D-2 0.00000 0.00000 0.00001 0.00000 0.00014 15 2 C 1S 0.40698 0.28784 0.49856 -0.28794 0.49872 16 2S 0.00710 0.00523 0.00907 -0.00537 0.00930 17 3S -0.00187 -0.00233 -0.00404 0.00329 -0.00570 18 4PX 0.00008 0.00004 0.00003 0.00001 0.00005 19 4PY 0.00004 -0.00002 0.00004 -0.00006 -0.00001 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.00021 -0.00050 0.00066 -0.00097 0.00097 22 5PY -0.00012 0.00124 -0.00050 0.00015 0.00097 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 -0.00006 -0.00004 -0.00007 0.00026 -0.00045 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00004 0.00001 0.00003 -0.00012 -0.00003 28 6D-2 0.00008 0.00003 0.00005 0.00003 0.00008 29 3 C 1S 0.40698 -0.28784 0.49856 -0.28794 -0.49872 30 2S 0.00710 -0.00523 0.00907 -0.00537 -0.00930 31 3S -0.00187 0.00233 -0.00404 0.00329 0.00570 32 4PX 0.00008 -0.00004 0.00003 0.00001 -0.00005 33 4PY -0.00004 -0.00002 -0.00004 0.00006 -0.00001 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX -0.00021 0.00050 0.00066 -0.00097 -0.00097 36 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0.00000 81 6D+1 0.00795 0.00397 0.00397 0.00000 82 6D-1 0.01283 0.00642 0.00642 0.00000 83 6D+2 0.02603 0.01301 0.01301 0.00000 84 6D-2 0.03015 0.01508 0.01508 0.00000 85 7 H 1S 0.76347 0.38173 0.38173 0.00000 86 2S 0.18254 0.09127 0.09127 0.00000 87 3PX 0.01763 0.00882 0.00882 0.00000 88 3PY 0.00844 0.00422 0.00422 0.00000 89 3PZ 0.00576 0.00288 0.00288 0.00000 90 8 H 1S 0.76347 0.38173 0.38173 0.00000 91 2S 0.18254 0.09127 0.09127 0.00000 92 3PX 0.01763 0.00882 0.00882 0.00000 93 3PY 0.00844 0.00422 0.00422 0.00000 94 3PZ 0.00576 0.00288 0.00288 0.00000 95 9 H 1S 0.76347 0.38173 0.38173 0.00000 96 2S 0.18254 0.09127 0.09127 0.00000 97 3PX 0.00385 0.00192 0.00192 0.00000 98 3PY 0.02223 0.01111 0.01111 0.00000 99 3PZ 0.00576 0.00288 0.00288 0.00000 100 10 H 1S 0.76347 0.38173 0.38173 0.00000 101 2S 0.18254 0.09127 0.09127 0.00000 102 3PX 0.01763 0.00882 0.00882 0.00000 103 3PY 0.00844 0.00422 0.00422 0.00000 104 3PZ 0.00576 0.00288 0.00288 0.00000 105 11 H 1S 0.76347 0.38173 0.38173 0.00000 106 2S 0.18254 0.09127 0.09127 0.00000 107 3PX 0.01763 0.00882 0.00882 0.00000 108 3PY 0.00844 0.00422 0.00422 0.00000 109 3PZ 0.00576 0.00288 0.00288 0.00000 110 12 H 1S 0.76347 0.38173 0.38173 0.00000 111 2S 0.18254 0.09127 0.09127 0.00000 112 3PX 0.00385 0.00192 0.00192 0.00000 113 3PY 0.02223 0.01111 0.01111 0.00000 114 3PZ 0.00576 0.00288 0.00288 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.686658 0.557371 -0.051801 -0.037434 -0.051801 0.557371 2 C 0.557371 4.686658 0.557371 -0.051801 -0.037434 -0.051801 3 C -0.051801 0.557371 4.686658 0.557371 -0.051801 -0.037434 4 C -0.037434 -0.051801 0.557371 4.686658 0.557371 -0.051801 5 C -0.051801 -0.037434 -0.051801 0.557371 4.686658 0.557371 6 C 0.557371 -0.051801 -0.037434 -0.051801 0.557371 4.686658 7 H -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083 8 H 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430 9 H -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083 10 H 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950 11 H -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962 12 H 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950 7 8 9 10 11 12 1 C -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962 2 C 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950 3 C -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083 4 C 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430 5 C -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083 6 C 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950 7 H 0.634355 -0.009002 -0.000177 0.000040 -0.000177 -0.009002 8 H -0.009002 0.634355 -0.009002 -0.000177 0.000040 -0.000177 9 H -0.000177 -0.009002 0.634355 -0.009002 -0.000177 0.000040 10 H 0.000040 -0.000177 -0.009002 0.634355 -0.009002 -0.000177 11 H -0.000177 0.000040 -0.000177 -0.009002 0.634355 -0.009002 12 H -0.009002 -0.000177 0.000040 -0.000177 -0.009002 0.634355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.022163 0.000000 2 C -0.022163 0.000000 3 C -0.022163 0.000000 4 C -0.022163 0.000000 5 C -0.022163 0.000000 6 C -0.022163 0.000000 7 H 0.022163 0.000000 8 H 0.022163 0.000000 9 H 0.022163 0.000000 10 H 0.022163 0.000000 11 H 0.022163 0.000000 12 H 0.022163 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 Electronic spatial extent (au): = 457.5412 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= -31.7607 YY= -31.7607 ZZ= -40.3366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8586 YY= 2.8586 ZZ= -5.7173 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.1347 YYYY= -269.1347 ZZZZ= -46.2504 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.7116 XXZZ= -62.7789 YYZZ= -62.7789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038798192295D+02 E-N=-9.446987341936D+02 KE= 2.305483642672D+02 Symmetry AG KE= 7.445340444541D+01 Symmetry B1G KE= 3.766352536182D+01 Symmetry B2G KE= 2.062785138978D+00 Symmetry B3G KE= 2.062785138978D+00 Symmetry AU KE= 8.374124588400D-17 Symmetry B1U KE= 1.752001498888D+00 Symmetry B2U KE= 7.211505109566D+01 Symmetry B3U KE= 4.043881158745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.237910 16.015165 2 (E1U)--O -11.237350 16.020988 3 (E1U)--O -11.237350 16.020988 4 (E2G)--O -11.236142 16.032077 5 (E2G)--O -11.236142 16.032077 6 (B1U)--O -11.235555 16.037248 7 (A1G)--O -1.149500 1.464491 8 (E1U)--O -1.013785 1.572090 9 (E1U)--O -1.013785 1.572090 10 (E2G)--O -0.822306 1.430790 11 (E2G)--O -0.822306 1.430790 12 (A1G)--O -0.706957 0.915284 13 (B1U)--O -0.641699 1.250147 14 (B2U)--O -0.615809 1.449275 15 (E1U)--O -0.585268 1.177053 16 (E1U)--O -0.585268 1.177053 17 (A2U)--O -0.499775 0.876001 18 (E2G)--O -0.491142 1.368896 19 (E2G)--O -0.491142 1.368896 20 (E1G)--O -0.333844 1.031393 21 (E1G)--O -0.333844 1.031393 22 (E2U)--V 0.137913 1.144510 23 (E2U)--V 0.137913 1.144510 24 (A1G)--V 0.182985 0.604097 25 (E1U)--V 0.220264 0.567104 26 (E1U)--V 0.220264 0.567104 27 (E2G)--V 0.256104 0.659186 28 (E2G)--V 0.256104 0.659186 29 (B1U)--V 0.273260 0.608825 30 (B2G)--V 0.351995 1.314188 31 (E2G)--V 0.438308 1.201804 32 (E2G)--V 0.438308 1.201804 33 (E1U)--V 0.470768 1.226660 34 (E1U)--V 0.470768 1.226660 35 (B2U)--V 0.584766 1.290551 36 (A1G)--V 0.590185 1.370101 37 (B1U)--V 0.676255 2.460064 38 (A2U)--V 0.680181 1.837169 39 (A1G)--V 0.712890 1.594009 40 (E1G)--V 0.731580 1.822639 41 (E1G)--V 0.731580 1.822639 42 (E1U)--V 0.741599 1.854098 43 (E1U)--V 0.741599 1.854098 44 (A2G)--V 0.744838 1.338875 45 (E2G)--V 0.745200 2.205703 46 (E2G)--V 0.745200 2.205703 47 (E2U)--V 0.823194 2.113970 48 (E2U)--V 0.823194 2.113970 49 (E1U)--V 0.853623 1.857006 50 (E1U)--V 0.853623 1.857006 51 (E2G)--V 0.890295 2.311201 52 (E2G)--V 0.890295 2.311201 53 (B2G)--V 0.911048 2.352357 54 (B1U)--V 0.990129 2.630252 55 (A1G)--V 0.998437 1.981031 56 (A2U)--V 1.048469 1.653478 57 (E1U)--V 1.107175 2.215226 58 (E1U)--V 1.107175 2.215226 59 (A2G)--V 1.127994 2.888010 60 (B1G)--V 1.152840 1.800061 61 (E2G)--V 1.204362 1.913745 62 (E2G)--V 1.204362 1.913745 63 (E1G)--V 1.246039 1.849086 64 (E1G)--V 1.246039 1.849086 65 (E1U)--V 1.247098 2.038205 66 (E1U)--V 1.247098 2.038205 67 (B1U)--V 1.315636 2.549940 68 (E2U)--V 1.321042 1.964909 69 (E2U)--V 1.321042 1.964909 70 (A1G)--V 1.472219 2.156098 71 (E2G)--V 1.517068 2.160167 72 (E2G)--V 1.517068 2.160167 73 (B2U)--V 1.719939 2.466321 74 (E2U)--V 1.745074 2.352916 75 (E2U)--V 1.745074 2.352916 76 (B2G)--V 1.769040 2.207419 77 (A1G)--V 1.815484 2.589272 78 (E2G)--V 1.873258 2.690632 79 (E2G)--V 1.873258 2.690632 80 (E1U)--V 1.901575 2.771415 81 (E1U)--V 1.901575 2.771415 82 (A2U)--V 1.901645 2.334193 83 (E1G)--V 1.954233 2.390644 84 (E1G)--V 1.954233 2.390644 85 (E1U)--V 1.965563 2.571555 86 (E1U)--V 1.965563 2.571555 87 (B1U)--V 1.965646 2.668358 88 (E1G)--V 2.094099 2.839577 89 (E1G)--V 2.094099 2.839577 90 (B2U)--V 2.129112 2.617834 91 (E1U)--V 2.150414 3.630835 92 (E1U)--V 2.150414 3.630835 93 (A2G)--V 2.169122 3.136165 94 (E2G)--V 2.171612 3.654274 95 (E2G)--V 2.171612 3.654274 96 (E2U)--V 2.270694 2.756115 97 (E2U)--V 2.270694 2.756115 98 (E2G)--V 2.288985 3.098612 99 (E2G)--V 2.288985 3.098612 100 (B1U)--V 2.335583 3.580546 101 (A1U)--V 2.503235 3.117710 102 (B2G)--V 2.568836 3.148056 103 (A1G)--V 2.715996 4.282223 104 (E2G)--V 2.769937 4.099445 105 (E2G)--V 2.769937 4.099445 106 (E1U)--V 2.799365 4.604778 107 (E1U)--V 2.799365 4.604778 108 (E1U)--V 2.976162 3.894794 109 (E1U)--V 2.976162 3.894794 110 (B1U)--V 3.008351 4.364478 111 (A2G)--V 3.144832 4.454067 112 (E2G)--V 3.288550 4.692256 113 (E2G)--V 3.288550 4.692256 114 (B1U)--V 4.047187 5.342588 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -11.237910 16.015165 2 (E1U)--O -11.237350 16.020988 3 (E1U)--O -11.237350 16.020988 4 (E2G)--O -11.236142 16.032077 5 (E2G)--O -11.236142 16.032077 6 (B1U)--O -11.235555 16.037248 7 (A1G)--O -1.149500 1.464491 8 (E1U)--O -1.013785 1.572090 9 (E1U)--O -1.013785 1.572090 10 (E2G)--O -0.822306 1.430790 11 (E2G)--O -0.822306 1.430790 12 (A1G)--O -0.706957 0.915284 13 (B1U)--O -0.641699 1.250147 14 (B2U)--O -0.615809 1.449275 15 (E1U)--O -0.585268 1.177053 16 (E1U)--O -0.585268 1.177053 17 (A2U)--O -0.499775 0.876001 18 (E2G)--O -0.491142 1.368896 19 (E2G)--O -0.491142 1.368896 20 (E1G)--O -0.333844 1.031393 21 (E1G)--O -0.333844 1.031393 22 (E2U)--V 0.137913 1.144510 23 (E2U)--V 0.137913 1.144510 24 (A1G)--V 0.182985 0.604097 25 (E1U)--V 0.220264 0.567104 26 (E1U)--V 0.220264 0.567104 27 (E2G)--V 0.256104 0.659186 28 (E2G)--V 0.256104 0.659186 29 (B1U)--V 0.273260 0.608825 30 (B2G)--V 0.351995 1.314188 31 (E2G)--V 0.438308 1.201804 32 (E2G)--V 0.438308 1.201804 33 (E1U)--V 0.470768 1.226660 34 (E1U)--V 0.470768 1.226660 35 (B2U)--V 0.584766 1.290551 36 (A1G)--V 0.590185 1.370101 37 (B1U)--V 0.676255 2.460064 38 (A2U)--V 0.680181 1.837169 39 (A1G)--V 0.712890 1.594009 40 (E1G)--V 0.731580 1.822639 41 (E1G)--V 0.731580 1.822639 42 (E1U)--V 0.741599 1.854098 43 (E1U)--V 0.741599 1.854098 44 (A2G)--V 0.744838 1.338875 45 (E2G)--V 0.745200 2.205703 46 (E2G)--V 0.745200 2.205703 47 (E2U)--V 0.823194 2.113970 48 (E2U)--V 0.823194 2.113970 49 (E1U)--V 0.853623 1.857006 50 (E1U)--V 0.853623 1.857006 51 (E2G)--V 0.890295 2.311201 52 (E2G)--V 0.890295 2.311201 53 (B2G)--V 0.911048 2.352357 54 (B1U)--V 0.990129 2.630252 55 (A1G)--V 0.998437 1.981031 56 (A2U)--V 1.048469 1.653478 57 (E1U)--V 1.107175 2.215226 58 (E1U)--V 1.107175 2.215226 59 (A2G)--V 1.127994 2.888010 60 (B1G)--V 1.152840 1.800061 61 (E2G)--V 1.204362 1.913745 62 (E2G)--V 1.204362 1.913745 63 (E1G)--V 1.246039 1.849086 64 (E1G)--V 1.246039 1.849086 65 (E1U)--V 1.247098 2.038205 66 (E1U)--V 1.247098 2.038205 67 (B1U)--V 1.315636 2.549940 68 (E2U)--V 1.321042 1.964909 69 (E2U)--V 1.321042 1.964909 70 (A1G)--V 1.472219 2.156098 71 (E2G)--V 1.517068 2.160167 72 (E2G)--V 1.517068 2.160167 73 (B2U)--V 1.719939 2.466321 74 (E2U)--V 1.745074 2.352916 75 (E2U)--V 1.745074 2.352916 76 (B2G)--V 1.769040 2.207419 77 (A1G)--V 1.815484 2.589272 78 (E2G)--V 1.873258 2.690632 79 (E2G)--V 1.873258 2.690632 80 (E1U)--V 1.901575 2.771415 81 (E1U)--V 1.901575 2.771415 82 (A2U)--V 1.901645 2.334193 83 (E1G)--V 1.954233 2.390644 84 (E1G)--V 1.954233 2.390644 85 (E1U)--V 1.965563 2.571555 86 (E1U)--V 1.965563 2.571555 87 (B1U)--V 1.965646 2.668358 88 (E1G)--V 2.094099 2.839577 89 (E1G)--V 2.094099 2.839577 90 (B2U)--V 2.129112 2.617834 91 (E1U)--V 2.150414 3.630835 92 (E1U)--V 2.150414 3.630835 93 (A2G)--V 2.169122 3.136165 94 (E2G)--V 2.171612 3.654274 95 (E2G)--V 2.171612 3.654274 96 (E2U)--V 2.270694 2.756115 97 (E2U)--V 2.270694 2.756115 98 (E2G)--V 2.288985 3.098612 99 (E2G)--V 2.288985 3.098612 100 (B1U)--V 2.335583 3.580546 101 (A1U)--V 2.503235 3.117710 102 (B2G)--V 2.568836 3.148056 103 (A1G)--V 2.715996 4.282223 104 (E2G)--V 2.769937 4.099445 105 (E2G)--V 2.769937 4.099445 106 (E1U)--V 2.799365 4.604778 107 (E1U)--V 2.799365 4.604778 108 (E1U)--V 2.976162 3.894794 109 (E1U)--V 2.976162 3.894794 110 (B1U)--V 3.008351 4.364478 111 (A2G)--V 3.144832 4.454067 112 (E2G)--V 3.288550 4.692256 113 (E2G)--V 3.288550 4.692256 114 (B1U)--V 4.047187 5.342588 Total kinetic energy from orbitals= 2.305483642672D+02 Leave Link 601 at Thu Nov 5 14:30:21 2020, MaxMem= 64424509440 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-8-0\SP\UMP5-FC\CC-pVDZ\C6H6\LOOS\05-Nov-2020\0\\#p MP 5/cc-pvdz pop=full unit=au\\benzene\\0,1\C,0,0.,1.3925031803,0.\C,0,-1 .2059431313,0.6962515928,0.\C,0,-1.2059431313,-0.6962515928,0.\C,0,0., -1.3925031803,0.\C,0,1.2059431313,-0.6962515928,0.\C,0,1.2059431313,0. 6962515928,0.\H,0,-2.1417167597,1.2365207473,0.\H,0,-2.1417167597,-1.2 365207473,0.\H,0,0.,-2.4730414999,0.\H,0,2.1417167597,-1.2365207473,0. \H,0,2.1417167597,1.2365207473,0.\H,0,0.,2.4730414999,0.\\Version=ES64 L-G09RevD.01\State=1-A1G\HF=-230.722245\MP2=-231.5045771\MP3=-231.5386 321\MP4D=-231.5592276\MP4DQ=-231.5370619\MP4SDTQ=-231.5807849\MP5=-231 .576028\PUHF=-230.722245\PMP2-0=-231.5045771\PMP3-0=-231.5386321\S2=0. \S2-1=0.\S2A=0.\RMSD=1.907e-09\PG=D06H [3C2'(H1C1.C1H1)]\\@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 1 days 17 hours 55 minutes 46.3 seconds. File lengths (MBytes): RWF= 103734 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 5 14:30:21 2020.