Entering Gaussian System, Link 0=g09 Input=thiophene_MP5.inp Output=thiophene_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145059/Gau-6275.inp" -scrdir="/mnt/beegfs/tmpdir/1145059/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6276. 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 3-Nov-2020 ****************************************** %nproc=8 Will use up to 8 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 Tue Nov 3 16:53:18 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) --------- thiophene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.33343 -0.09858 C 0. -2.33343 -0.09858 C 0. 1.34372 -2.48298 C 0. -1.34372 -2.48298 S 0. 0. 2.17251 H 0. 4.29028 0.44577 H 0. -4.29028 0.44577 H 0. 2.4876 -4.16768 H 0. -2.4876 -4.16768 NAtoms= 9 NQM= 9 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 IAtWgt= 12 12 12 12 32 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 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 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 16:53:19 2020, MaxMem= 33554432 cpu: 0.5 (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 1.234796 -0.052169 2 6 0 0.000000 -1.234796 -0.052169 3 6 0 0.000000 0.711065 -1.313935 4 6 0 0.000000 -0.711065 -1.313935 5 16 0 0.000000 0.000000 1.149641 6 1 0 0.000000 2.270318 0.235893 7 1 0 0.000000 -2.270318 0.235893 8 1 0 0.000000 1.316381 -2.205443 9 1 0 0.000000 -1.316381 -2.205443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469591 0.000000 3 C 1.366144 2.319143 0.000000 4 C 2.319143 1.366144 1.422129 0.000000 5 S 1.723098 1.723098 2.564141 2.564141 0.000000 6 H 1.074843 3.516931 2.198463 3.360150 2.447301 7 H 3.516931 1.074843 3.360150 2.198463 2.447301 8 H 2.154820 3.338427 1.077588 2.214797 3.604088 9 H 3.338427 2.154820 2.214797 1.077588 3.604088 6 7 8 9 6 H 0.000000 7 H 4.540637 0.000000 8 H 2.621091 4.338726 0.000000 9 H 4.338726 2.621091 2.632763 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.234796 -0.008121 2 6 0 0.000000 -1.234796 -0.008121 3 6 0 0.000000 0.711065 -1.269888 4 6 0 0.000000 -0.711065 -1.269888 5 16 0 0.000000 0.000000 1.193689 6 1 0 0.000000 2.270318 0.279940 7 1 0 0.000000 -2.270318 0.279940 8 1 0 0.000000 1.316381 -2.161396 9 1 0 0.000000 -1.316381 -2.161396 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0718338 5.3951726 3.2337503 Leave Link 202 at Tue Nov 3 16:53:20 2020, MaxMem= 33554432 cpu: 0.6 (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: 18 primitive shells out of 158 were deleted. There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 231 primitive gaussians, 99 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.7006509431 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Nov 3 16:53:21 2020, MaxMem= 33554432 cpu: 0.4 (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= 94 RedAO= T EigKep= 1.20D-03 NBF= 37 11 14 32 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 37 11 14 32 Leave Link 302 at Tue Nov 3 16:53:38 2020, MaxMem= 33554432 cpu: 16.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 16:53:40 2020, MaxMem= 33554432 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -551.201645120351 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Tue Nov 3 16:53:54 2020, MaxMem= 33554432 cpu: 13.8 (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=12655295. IVT= 49733 IEndB= 49733 NGot= 33554432 MDV= 28245458 LenX= 28245458 LenY= 28235216 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -551.009582206882 DIIS: error= 4.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -551.009582206882 IErMin= 1 ErrMin= 4.69D-02 ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D+00 BMatP= 1.29D+00 IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.53D-03 MaxDP=1.27D-01 OVMax= 2.49D-01 Cycle 2 Pass 1 IDiag 1: E= -551.173773211483 Delta-E= -0.164191004600 Rises=F Damp=T DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -551.173773211483 IErMin= 2 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 1.29D+00 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: -0.311D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.253D+00 0.125D+01 Gap= 0.445 Goal= None Shift= 0.000 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=3.09D-03 MaxDP=3.88D-02 DE=-1.64D-01 OVMax= 1.04D-01 Cycle 3 Pass 1 IDiag 1: E= -551.318217296278 Delta-E= -0.144444084795 Rises=F Damp=F DIIS: error= 4.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -551.318217296278 IErMin= 3 ErrMin= 4.42D-03 ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 1.62D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 Coeff-Com: -0.436D-01 0.430D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.417D-01 0.411D-01 0.100D+01 Gap= 0.449 Goal= None Shift= 0.000 Gap= 0.449 Goal= None Shift= 0.000 RMSDP=6.08D-04 MaxDP=1.05D-02 DE=-1.44D-01 OVMax= 3.32D-02 Cycle 4 Pass 1 IDiag 1: E= -551.320355367753 Delta-E= -0.002138071475 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -551.320355367753 IErMin= 4 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-04 BMatP= 4.69D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.435D-02-0.362D-01 0.239D+00 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.428D-02-0.356D-01 0.235D+00 0.797D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=3.65D-03 DE=-2.14D-03 OVMax= 8.34D-03 Cycle 5 Pass 1 IDiag 1: E= -551.320795591583 Delta-E= -0.000440223830 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -551.320795591583 IErMin= 5 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 9.31D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.111D-01-0.148D-01-0.160D+00-0.136D-01 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.110D-01-0.147D-01-0.159D+00-0.134D-01 0.118D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=3.69D-03 DE=-4.40D-04 OVMax= 1.02D-02 Cycle 6 Pass 1 IDiag 1: E= -551.320966566347 Delta-E= -0.000170974764 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -551.320966566347 IErMin= 6 ErrMin= 3.37D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 Coeff-Com: -0.152D-02 0.447D-02 0.124D-01-0.112D+00-0.272D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.152D-02 0.446D-02 0.124D-01-0.112D+00-0.271D+00 0.137D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=9.64D-05 MaxDP=1.76D-03 DE=-1.71D-04 OVMax= 5.07D-03 Cycle 7 Pass 1 IDiag 1: E= -551.320999511402 Delta-E= -0.000032945055 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -551.320999511402 IErMin= 7 ErrMin= 8.03D-05 ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00 Coeff-Com: 0.146D+01 Coeff: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00 Coeff: 0.146D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=6.02D-04 DE=-3.29D-05 OVMax= 1.67D-03 Cycle 8 Pass 1 IDiag 1: E= -551.321002258012 Delta-E= -0.000002746611 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -551.321002258012 IErMin= 8 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01 Coeff-Com: 0.826D-01 0.972D+00 Coeff: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01 Coeff: 0.826D-01 0.972D+00 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=6.51D-05 DE=-2.75D-06 OVMax= 9.83D-05 Cycle 9 Pass 1 IDiag 1: E= -551.321002280412 Delta-E= -0.000000022400 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -551.321002280412 IErMin= 9 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01 Coeff-Com: -0.123D+00 0.445D-01 0.104D+01 Coeff: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01 Coeff: -0.123D+00 0.445D-01 0.104D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=1.23D-05 DE=-2.24D-08 OVMax= 1.58D-05 Cycle 10 Pass 1 IDiag 1: E= -551.321002282212 Delta-E= -0.000000001799 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -551.321002282212 IErMin=10 ErrMin= 6.91D-07 ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02 Coeff-Com: 0.235D-01-0.507D-01-0.250D+00 0.128D+01 Coeff: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02 Coeff: 0.235D-01-0.507D-01-0.250D+00 0.128D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.04D-06 DE=-1.80D-09 OVMax= 5.54D-06 Cycle 11 Pass 1 IDiag 1: E= -551.321002282342 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -551.321002282342 IErMin=11 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03 Coeff-Com: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01 Coeff: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03 Coeff: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=7.21D-07 DE=-1.30D-10 OVMax= 1.70D-06 Cycle 12 Pass 1 IDiag 1: E= -551.321002282353 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -551.321002282353 IErMin=12 ErrMin= 3.48D-08 ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03 Coeff-Com: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01 Coeff: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03 Coeff: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.40D-07 DE=-1.14D-11 OVMax= 3.39D-07 Cycle 13 Pass 1 IDiag 1: E= -551.321002282356 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.35D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -551.321002282356 IErMin=13 ErrMin= 4.35D-09 ErrMax= 4.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 5.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04 Coeff-Com: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00 Coeff-Com: 0.115D+01 Coeff: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04 Coeff: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00 Coeff: 0.115D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=1.90D-09 MaxDP=3.85D-08 DE=-2.27D-12 OVMax= 4.72D-08 SCF Done: E(UHF) = -551.321002282 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.512728326611D+02 PE=-1.710080418926D+03 EE= 4.047859330398D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Nov 3 16:59:01 2020, MaxMem= 33554432 cpu: 306.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 3.20D-04 Largest core mixing into a valence orbital is 1.24D-04 Largest valence mixing into a core orbital is 3.20D-04 Largest core mixing into a valence orbital is 1.24D-04 Range of M.O.s used for correlation: 10 94 NBasis= 94 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 **** Warning!!: The largest alpha MO coefficient is 0.10830576D+02 **** Warning!!: The largest beta MO coefficient is 0.10830576D+02 Leave Link 801 at Tue Nov 3 16:59:06 2020, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 85 LenV= 33150403 LASXX= 6811815 LTotXX= 6811815 LenRXX= 20170840 LTotAB= 13359025 MaxLAS= 9890430 LenRXY= 0 NonZer= 26982655 LenScr= 41091072 LnRSAI= 19550850 LnScr1= 29556736 LExtra= 0 Total= 110369498 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 85. 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. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 85 LenV= 33150403 LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815 LTotAB= 0 MaxLAS= 9890430 LenRXY= 0 NonZer= 13623630 LenScr= 20971520 LnRSAI= 19550850 LnScr1= 29556736 LExtra= 0 Total= 76890921 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 85. 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. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3667724163D-01 E2= -0.8780147853D-01 alpha-beta T2 = 0.1921009317D+00 E2= -0.4858847141D+00 beta-beta T2 = 0.3667724163D-01 E2= -0.8780147853D-01 ANorm= 0.1124924626D+01 E2 = -0.6614876712D+00 EUMP2 = -0.55198248995351D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.55132100228D+03 E(PMP2)= -0.55198248995D+03 Leave Link 804 at Tue Nov 3 17:45:19 2020, MaxMem= 33554432 cpu: 2772.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 9 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)= -0.55201043576D+03 MP4(D)= -0.17907148D-01 MP4(S)= -0.58229231D-02 MP4(R+Q)= 0.18667373D-01 Time for triples= 327.09 seconds. MP4(T)= -0.32080175D-01 E3= -0.27945802D-01 EUMP3= -0.55201043576D+03 E4(DQ)= 0.76022568D-03 UMP4(DQ)= -0.55200967553D+03 E4(SDQ)= -0.50626974D-02 UMP4(SDQ)= -0.55201549845D+03 E4(SDTQ)= -0.37142872D-01 UMP4(SDTQ)= -0.55204757863D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.55186581284D+03 E(CISD,4)= -0.55185857034D+03 Largest amplitude= 7.07D-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 -551.321002 -551.982490 -552.010436 -552.047579 s+1,s+2 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 s+1 to s+3 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 s+1 to s+4 0.00000 0.00000 -551.321002 -551.982490 -552.010436 -552.047579 s+1 to s+5 0.00000 0.00000 -551.321002 s+1 to s+6 0.00000 0.00000 -551.321002 Leave Link 916 at Tue Nov 3 17:53:47 2020, MaxMem= 33554432 cpu: 508.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV= 33554432. Frozen-core window: NFC= 9 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 407330976 words of disk space. Time for triples= 1677.06 seconds. Disk space used for TT scratch files : 820025856 words E5TTaaa = -0.13897943D-04 E5TTaab = -0.12723973D-02 E5TTabb = -0.12723973D-02 E5TTbbb = -0.13897943D-04 E5TT = -0.25725905D-02 E5TQ2 = 0.76348525D-02 EQQ2 = -0.46768512D-02 EMP5QQ(I) = 0.18860017551D-02 Time for triples= 2078.07 seconds. EMP5DT = 0.19448312804D-02 EMP5(ST+TQ(I)) = 0.24763765969D-02 EMP5DQ = 0.30781871461D-02 EMP5DD = -0.43430423927D-02 EMP5SS = -0.13515890093D-02 EMP5SD = 0.90117303322D-03 DEMP5 = 0.49773492700D-02 MP5 = -0.55204260128D+03 Pade Approximates from MP energies [1,0] = -0.55201166846D+03 [1,1] = -0.55189757510D+03 [2,1] = -0.55204524799D+03 Leave Link 915 at Tue Nov 3 22:13:01 2020, MaxMem= 33554432 cpu: 15551.1 (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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 Alpha occ. eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089 Alpha occ. eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621 Alpha occ. eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211 Alpha occ. eigenvalues -- -0.34390 -0.32521 Alpha virt. eigenvalues -- 0.12596 0.19317 0.19480 0.22138 0.23243 Alpha virt. eigenvalues -- 0.23431 0.26415 0.28625 0.40921 0.44198 Alpha virt. eigenvalues -- 0.54379 0.59160 0.60429 0.64723 0.67404 Alpha virt. eigenvalues -- 0.69110 0.69637 0.69957 0.72271 0.72441 Alpha virt. eigenvalues -- 0.73984 0.80297 0.80588 0.81791 0.84295 Alpha virt. eigenvalues -- 0.86720 0.87715 0.92459 0.93726 0.98008 Alpha virt. eigenvalues -- 0.98858 1.08142 1.10939 1.14272 1.16791 Alpha virt. eigenvalues -- 1.21765 1.22667 1.25062 1.28447 1.31630 Alpha virt. eigenvalues -- 1.35544 1.41421 1.52650 1.53573 1.59219 Alpha virt. eigenvalues -- 1.63867 1.74768 1.75687 1.82700 1.84616 Alpha virt. eigenvalues -- 1.87579 1.92798 1.94341 1.96658 2.01933 Alpha virt. eigenvalues -- 2.02832 2.09508 2.10389 2.22488 2.23016 Alpha virt. eigenvalues -- 2.23975 2.27477 2.34679 2.43570 2.46521 Alpha virt. eigenvalues -- 2.71051 2.71141 2.76185 2.87986 2.96744 Alpha virt. eigenvalues -- 3.07565 3.59479 Beta occ. eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 Beta occ. eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089 Beta occ. eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621 Beta occ. eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211 Beta occ. eigenvalues -- -0.34390 -0.32521 Beta virt. eigenvalues -- 0.12596 0.19317 0.19480 0.22138 0.23243 Beta virt. eigenvalues -- 0.23431 0.26415 0.28625 0.40921 0.44198 Beta virt. eigenvalues -- 0.54379 0.59160 0.60429 0.64723 0.67404 Beta virt. eigenvalues -- 0.69110 0.69637 0.69957 0.72271 0.72441 Beta virt. eigenvalues -- 0.73984 0.80297 0.80588 0.81791 0.84295 Beta virt. eigenvalues -- 0.86720 0.87715 0.92459 0.93726 0.98008 Beta virt. eigenvalues -- 0.98858 1.08142 1.10939 1.14272 1.16791 Beta virt. eigenvalues -- 1.21765 1.22667 1.25062 1.28447 1.31630 Beta virt. eigenvalues -- 1.35544 1.41421 1.52650 1.53573 1.59219 Beta virt. eigenvalues -- 1.63867 1.74768 1.75687 1.82700 1.84616 Beta virt. eigenvalues -- 1.87579 1.92798 1.94341 1.96658 2.01933 Beta virt. eigenvalues -- 2.02832 2.09508 2.10389 2.22488 2.23016 Beta virt. eigenvalues -- 2.23975 2.27477 2.34679 2.43570 2.46521 Beta virt. eigenvalues -- 2.71051 2.71141 2.76185 2.87986 2.96744 Beta virt. eigenvalues -- 3.07565 3.59479 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010 1 1 C 1S 0.00000 0.70488 0.70487 -0.02129 -0.02085 2 2S -0.00004 0.01269 0.01265 -0.00068 -0.00054 3 3S 0.00029 -0.00620 -0.00627 0.00199 0.00192 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00001 -0.00011 -0.00006 0.00002 0.00002 6 4PZ -0.00001 0.00033 0.00025 0.00004 0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00017 0.00113 0.00114 -0.00063 -0.00072 9 5PZ 0.00011 0.00067 0.00021 -0.00095 -0.00077 10 6D 0 -0.00001 0.00000 -0.00005 -0.00007 -0.00006 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00004 0.00037 0.00040 -0.00010 -0.00021 13 6D+2 0.00000 -0.00036 -0.00044 0.00021 0.00034 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.70488 0.70487 -0.02129 0.02085 16 2S -0.00004 -0.01269 0.01265 -0.00068 0.00054 17 3S 0.00029 0.00620 -0.00627 0.00199 -0.00192 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00001 -0.00011 0.00006 -0.00002 0.00002 20 4PZ -0.00001 -0.00033 0.00025 0.00004 -0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00017 0.00113 -0.00114 0.00063 -0.00072 23 5PZ 0.00011 -0.00067 0.00021 -0.00095 0.00077 24 6D 0 -0.00001 0.00000 -0.00005 -0.00007 0.00006 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00004 0.00037 -0.00040 0.00010 -0.00021 27 6D+2 0.00000 0.00036 -0.00044 0.00021 -0.00034 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.02058 0.02097 0.70477 0.70496 30 2S -0.00003 0.00012 -0.00001 0.01278 0.01315 31 3S 0.00002 0.00167 0.00172 -0.00516 -0.00828 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.00001 0.00005 0.00003 -0.00002 34 4PZ -0.00001 -0.00005 -0.00001 0.00000 0.00003 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00005 0.00057 0.00000 -0.00024 0.00160 37 5PZ -0.00001 0.00135 0.00112 -0.00085 -0.00134 38 6D 0 -0.00001 -0.00023 -0.00021 0.00032 0.00042 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00032 0.00010 -0.00012 -0.00045 41 6D+2 -0.00001 0.00015 0.00005 -0.00004 -0.00058 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.02058 0.02097 0.70477 -0.70496 44 2S -0.00003 -0.00012 -0.00001 0.01278 -0.01315 45 3S 0.00002 -0.00167 0.00172 -0.00516 0.00828 46 4PX 0.00000 0.00000 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0.00000 -0.00750 -0.00227 0.00014 77 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 78 3PY -0.00001 0.00000 -0.00006 -0.00005 0.00001 79 3PZ 0.00001 0.00000 0.00018 -0.00006 0.00000 80 7 H 1S -0.00020 0.00000 -0.00685 -0.00151 0.00015 81 2S -0.00093 0.00000 -0.00750 -0.00227 0.00014 82 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 83 3PY -0.00001 0.00000 -0.00006 -0.00005 0.00001 84 3PZ 0.00001 0.00000 0.00018 -0.00006 0.00000 85 8 H 1S 0.00000 0.00000 0.00017 0.00076 0.00000 86 2S 0.00041 0.00000 0.00056 0.00289 0.00001 87 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 9 H 1S 0.00000 0.00000 0.00017 0.00076 0.00000 91 2S 0.00041 0.00000 0.00056 0.00289 0.00001 92 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 8D+1 0.00332 72 8D-1 0.00000 0.02077 73 8D+2 0.00000 0.00000 0.00465 74 8D-2 0.00000 0.00000 0.00000 0.00758 75 6 H 1S 0.00000 -0.00023 0.00027 0.00000 0.37680 76 2S 0.00000 -0.00042 0.00014 0.00000 0.07631 77 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 78 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 7 H 1S 0.00000 -0.00023 0.00027 0.00000 0.00000 81 2S 0.00000 -0.00042 0.00014 0.00000 -0.00001 82 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 83 3PY 0.00000 0.00001 0.00004 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 85 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 86 2S 0.00000 0.00000 0.00000 0.00000 -0.00103 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.03596 77 3PX 0.00000 0.00049 78 3PY 0.00000 0.00000 0.00271 79 3PZ 0.00000 0.00000 0.00000 0.00044 80 7 H 1S -0.00001 0.00000 0.00000 0.00000 0.37680 81 2S -0.00005 0.00000 0.00000 0.00000 0.07631 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8 H 1S -0.00138 0.00000 0.00000 -0.00001 0.00000 86 2S -0.00229 0.00000 -0.00001 -0.00008 -0.00001 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 89 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 90 9 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 91 2S -0.00010 0.00000 0.00000 0.00000 -0.00103 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 82 83 84 85 81 2S 0.03596 82 3PX 0.00000 0.00049 83 3PY 0.00000 0.00000 0.00271 84 3PZ 0.00000 0.00000 0.00000 0.00044 85 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.38050 86 2S -0.00010 0.00000 0.00000 0.00000 0.08954 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9 H 1S -0.00138 0.00000 0.00000 -0.00001 -0.00005 91 2S -0.00229 0.00000 -0.00001 -0.00008 -0.00102 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 94 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.04899 87 3PX 0.00000 0.00047 88 3PY 0.00000 0.00000 0.00105 89 3PZ 0.00000 0.00000 0.00000 0.00193 90 9 H 1S -0.00102 0.00000 -0.00001 0.00000 0.38050 91 2S -0.00190 0.00000 -0.00011 0.00000 0.08954 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 2S 0.04899 92 3PX 0.00000 0.00047 93 3PY 0.00000 0.00000 0.00105 94 3PZ 0.00000 0.00000 0.00000 0.00193 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99862 0.99931 0.99931 0.00000 2 2S 0.67175 0.33587 0.33587 0.00000 3 3S 0.51103 0.25551 0.25551 0.00000 4 4PX 0.57338 0.28669 0.28669 0.00000 5 4PY 0.69626 0.34813 0.34813 0.00000 6 4PZ 0.70745 0.35372 0.35372 0.00000 7 5PX 0.49516 0.24758 0.24758 0.00000 8 5PY 0.22580 0.11290 0.11290 0.00000 9 5PZ 0.19712 0.09856 0.09856 0.00000 10 6D 0 0.01535 0.00767 0.00767 0.00000 11 6D+1 0.01760 0.00880 0.00880 0.00000 12 6D-1 0.02827 0.01414 0.01414 0.00000 13 6D+2 0.00790 0.00395 0.00395 0.00000 14 6D-2 0.00658 0.00329 0.00329 0.00000 15 2 C 1S 1.99862 0.99931 0.99931 0.00000 16 2S 0.67175 0.33587 0.33587 0.00000 17 3S 0.51103 0.25551 0.25551 0.00000 18 4PX 0.57338 0.28669 0.28669 0.00000 19 4PY 0.69626 0.34813 0.34813 0.00000 20 4PZ 0.70745 0.35372 0.35372 0.00000 21 5PX 0.49516 0.24758 0.24758 0.00000 22 5PY 0.22580 0.11290 0.11290 0.00000 23 5PZ 0.19712 0.09856 0.09856 0.00000 24 6D 0 0.01535 0.00767 0.00767 0.00000 25 6D+1 0.01760 0.00880 0.00880 0.00000 26 6D-1 0.02827 0.01414 0.01414 0.00000 27 6D+2 0.00790 0.00395 0.00395 0.00000 28 6D-2 0.00658 0.00329 0.00329 0.00000 29 3 C 1S 1.99865 0.99933 0.99933 0.00000 30 2S 0.66427 0.33213 0.33213 0.00000 31 3S 0.44783 0.22392 0.22392 0.00000 32 4PX 0.55311 0.27656 0.27656 0.00000 33 4PY 0.72905 0.36453 0.36453 0.00000 34 4PZ 0.73163 0.36582 0.36582 0.00000 35 5PX 0.44727 0.22363 0.22363 0.00000 36 5PY 0.18925 0.09462 0.09462 0.00000 37 5PZ 0.16070 0.08035 0.08035 0.00000 38 6D 0 0.01992 0.00996 0.00996 0.00000 39 6D+1 0.01141 0.00571 0.00571 0.00000 40 6D-1 0.02795 0.01398 0.01398 0.00000 41 6D+2 0.01073 0.00537 0.00537 0.00000 42 6D-2 0.01239 0.00620 0.00620 0.00000 43 4 C 1S 1.99865 0.99933 0.99933 0.00000 44 2S 0.66427 0.33213 0.33213 0.00000 45 3S 0.44783 0.22392 0.22392 0.00000 46 4PX 0.55311 0.27656 0.27656 0.00000 47 4PY 0.72905 0.36453 0.36453 0.00000 48 4PZ 0.73163 0.36582 0.36582 0.00000 49 5PX 0.44727 0.22363 0.22363 0.00000 50 5PY 0.18925 0.09462 0.09462 0.00000 51 5PZ 0.16070 0.08035 0.08035 0.00000 52 6D 0 0.01992 0.00996 0.00996 0.00000 53 6D+1 0.01141 0.00571 0.00571 0.00000 54 6D-1 0.02795 0.01398 0.01398 0.00000 55 6D+2 0.01073 0.00537 0.00537 0.00000 56 6D-2 0.01239 0.00620 0.00620 0.00000 57 5 S 1S 2.00010 1.00005 1.00005 0.00000 58 2S 2.00574 1.00287 1.00287 0.00000 59 3S 0.90651 0.45325 0.45325 0.00000 60 4S 0.86269 0.43134 0.43134 0.00000 61 5PX 1.99701 0.99851 0.99851 0.00000 62 5PY 1.99532 0.99766 0.99766 0.00000 63 5PZ 1.99650 0.99825 0.99825 0.00000 64 6PX 0.88473 0.44237 0.44237 0.00000 65 6PY 0.64007 0.32003 0.32003 0.00000 66 6PZ 0.81988 0.40994 0.40994 0.00000 67 7PX 0.81887 0.40944 0.40944 0.00000 68 7PY 0.27227 0.13613 0.13613 0.00000 69 7PZ 0.51584 0.25792 0.25792 0.00000 70 8D 0 0.01468 0.00734 0.00734 0.00000 71 8D+1 0.01151 0.00576 0.00576 0.00000 72 8D-1 0.07094 0.03547 0.03547 0.00000 73 8D+2 0.01776 0.00888 0.00888 0.00000 74 8D-2 0.02800 0.01400 0.01400 0.00000 75 6 H 1S 0.75069 0.37535 0.37535 0.00000 76 2S 0.15812 0.07906 0.07906 0.00000 77 3PX 0.00671 0.00335 0.00335 0.00000 78 3PY 0.02221 0.01110 0.01110 0.00000 79 3PZ 0.00505 0.00252 0.00252 0.00000 80 7 H 1S 0.75069 0.37535 0.37535 0.00000 81 2S 0.15812 0.07906 0.07906 0.00000 82 3PX 0.00671 0.00335 0.00335 0.00000 83 3PY 0.02221 0.01110 0.01110 0.00000 84 3PZ 0.00505 0.00252 0.00252 0.00000 85 8 H 1S 0.75672 0.37836 0.37836 0.00000 86 2S 0.18191 0.09095 0.09095 0.00000 87 3PX 0.00632 0.00316 0.00316 0.00000 88 3PY 0.00985 0.00493 0.00493 0.00000 89 3PZ 0.01676 0.00838 0.00838 0.00000 90 9 H 1S 0.75672 0.37836 0.37836 0.00000 91 2S 0.18191 0.09095 0.09095 0.00000 92 3PX 0.00632 0.00316 0.00316 0.00000 93 3PY 0.00985 0.00493 0.00493 0.00000 94 3PZ 0.01676 0.00838 0.00838 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974120 -0.123514 0.591247 -0.068487 0.388185 0.418049 2 C -0.123514 4.974120 -0.068487 0.591247 0.388185 0.002533 3 C 0.591247 -0.068487 4.704995 0.504572 -0.110846 -0.014821 4 C -0.068487 0.591247 0.504572 4.704995 -0.110846 0.003972 5 S 0.388185 0.388185 -0.110846 -0.110846 15.355068 -0.030815 6 H 0.418049 0.002533 -0.014821 0.003972 -0.030815 0.569028 7 H 0.002533 0.418049 0.003972 -0.014821 -0.030815 -0.000066 8 H -0.035626 0.005759 0.427569 -0.034017 0.005157 -0.004983 9 H 0.005759 -0.035626 -0.034017 0.427569 0.005157 -0.000126 7 8 9 1 C 0.002533 -0.035626 0.005759 2 C 0.418049 0.005759 -0.035626 3 C 0.003972 0.427569 -0.034017 4 C -0.014821 -0.034017 0.427569 5 S -0.030815 0.005157 0.005157 6 H -0.000066 -0.004983 -0.000126 7 H 0.569028 -0.000126 -0.004983 8 H -0.000126 0.612037 -0.004209 9 H -0.004983 -0.004209 0.612037 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 S 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.152266 0.000000 2 C -0.152266 0.000000 3 C -0.004185 0.000000 4 C -0.004185 0.000000 5 S 0.141569 0.000000 6 H 0.057228 0.000000 7 H 0.057228 0.000000 8 H 0.028439 0.000000 9 H 0.028439 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 -0.095038 0.000000 2 C -0.095038 0.000000 3 C 0.024254 0.000000 4 C 0.024254 0.000000 5 S 0.141569 0.000000 Electronic spatial extent (au): = 400.2679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7190 Tot= 0.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8412 YY= -31.3416 ZZ= -34.9170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1412 YY= 4.3583 ZZ= 0.7829 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.5714 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9124 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4595 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.2065 YYYY= -192.9464 ZZZZ= -276.9038 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5409 XXZZ= -61.3103 YYZZ= -76.1874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.027006509431D+02 E-N=-1.710080418981D+03 KE= 5.512728326611D+02 Symmetry A1 KE= 3.979213061127D+02 Symmetry A2 KE= 2.152518794435D+00 Symmetry B1 KE= 4.034361803529D+01 Symmetry B2 KE= 1.108553897186D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.978206 121.177571 2 (B2)--O -11.264016 16.027822 3 (A1)--O -11.263987 16.027905 4 (A1)--O -11.241096 16.022187 5 (B2)--O -11.240101 16.030708 6 (A1)--O -8.982106 18.702524 7 (B2)--O -6.663683 17.577412 8 (A1)--O -6.662674 17.588592 9 (B1)--O -6.660833 17.598686 10 (A1)--O -1.170887 1.613338 11 (A1)--O -0.984802 1.929234 12 (B2)--O -0.983537 1.593888 13 (A1)--O -0.766865 1.561722 14 (B2)--O -0.749389 1.369265 15 (A1)--O -0.696211 1.093649 16 (B2)--O -0.574298 1.274046 17 (A1)--O -0.549090 1.373541 18 (B2)--O -0.524751 1.554554 19 (B1)--O -0.520105 1.091360 20 (A1)--O -0.472113 1.870389 21 (B1)--O -0.343904 1.481763 22 (A2)--O -0.325206 1.076259 23 (B1)--V 0.125965 1.286798 24 (A1)--V 0.193167 0.598956 25 (B2)--V 0.194804 1.152405 26 (A2)--V 0.221383 1.150281 27 (B2)--V 0.232428 0.707857 28 (A1)--V 0.234307 0.750082 29 (B2)--V 0.264146 0.816029 30 (A1)--V 0.286251 1.448622 31 (A1)--V 0.409214 1.127053 32 (B2)--V 0.441984 1.222918 33 (A1)--V 0.543794 1.324011 34 (B2)--V 0.591600 1.406465 35 (A1)--V 0.604291 1.545990 36 (A1)--V 0.647229 1.959697 37 (B1)--V 0.674045 2.224687 38 (A1)--V 0.691096 2.818321 39 (B1)--V 0.696373 1.897213 40 (B2)--V 0.699572 2.245694 41 (A2)--V 0.722710 1.888689 42 (B2)--V 0.724408 2.429982 43 (A1)--V 0.739840 1.926593 44 (B1)--V 0.802971 2.102922 45 (A2)--V 0.805877 2.027232 46 (B2)--V 0.817913 2.061098 47 (B1)--V 0.842951 2.148527 48 (A2)--V 0.867205 1.912647 49 (A1)--V 0.877154 2.169607 50 (B2)--V 0.924592 2.310609 51 (A1)--V 0.937265 2.286256 52 (B2)--V 0.980080 2.381552 53 (A1)--V 0.988583 2.314319 54 (B2)--V 1.081421 2.267090 55 (A1)--V 1.109387 1.959977 56 (B1)--V 1.142719 1.829703 57 (B2)--V 1.167908 1.957097 58 (A1)--V 1.217653 2.238280 59 (B1)--V 1.226666 1.875405 60 (B2)--V 1.250624 2.208556 61 (A2)--V 1.284467 1.908828 62 (A1)--V 1.316297 2.653891 63 (B2)--V 1.355441 2.767295 64 (A1)--V 1.414214 2.220684 65 (A2)--V 1.526500 2.176232 66 (B2)--V 1.535730 2.337830 67 (B1)--V 1.592186 2.187530 68 (A1)--V 1.638670 2.531867 69 (A2)--V 1.747680 2.284991 70 (A1)--V 1.756868 2.574880 71 (A1)--V 1.827002 2.553962 72 (B2)--V 1.846157 2.506089 73 (B1)--V 1.875795 2.434418 74 (A1)--V 1.927981 2.926630 75 (B1)--V 1.943408 2.557468 76 (B2)--V 1.966575 3.160500 77 (A2)--V 2.019328 2.527285 78 (B2)--V 2.028323 2.915156 79 (A1)--V 2.095078 3.409722 80 (B2)--V 2.103894 3.138966 81 (B1)--V 2.224876 2.738679 82 (A2)--V 2.230160 2.866985 83 (A1)--V 2.239750 3.256341 84 (B2)--V 2.274775 3.775232 85 (B2)--V 2.346787 3.301934 86 (A1)--V 2.435696 3.524730 87 (A2)--V 2.465205 3.030987 88 (B2)--V 2.710509 3.937720 89 (A1)--V 2.711415 4.245969 90 (A1)--V 2.761852 4.136276 91 (B2)--V 2.879856 4.698479 92 (B2)--V 2.967435 4.147625 93 (A1)--V 3.075648 4.580257 94 (B2)--V 3.594792 4.987774 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -91.978206 121.177571 2 (B2)--O -11.264016 16.027822 3 (A1)--O -11.263987 16.027905 4 (A1)--O -11.241096 16.022187 5 (B2)--O -11.240101 16.030708 6 (A1)--O -8.982106 18.702524 7 (B2)--O -6.663683 17.577412 8 (A1)--O -6.662674 17.588592 9 (B1)--O -6.660833 17.598686 10 (A1)--O -1.170887 1.613338 11 (A1)--O -0.984802 1.929234 12 (B2)--O -0.983537 1.593888 13 (A1)--O -0.766865 1.561722 14 (B2)--O -0.749389 1.369265 15 (A1)--O -0.696211 1.093649 16 (B2)--O -0.574298 1.274046 17 (A1)--O -0.549090 1.373541 18 (B2)--O -0.524751 1.554554 19 (B1)--O -0.520105 1.091360 20 (A1)--O -0.472113 1.870389 21 (B1)--O -0.343904 1.481763 22 (A2)--O -0.325206 1.076259 23 (B1)--V 0.125965 1.286798 24 (A1)--V 0.193167 0.598956 25 (B2)--V 0.194804 1.152405 26 (A2)--V 0.221383 1.150281 27 (B2)--V 0.232428 0.707857 28 (A1)--V 0.234307 0.750082 29 (B2)--V 0.264146 0.816029 30 (A1)--V 0.286251 1.448622 31 (A1)--V 0.409214 1.127053 32 (B2)--V 0.441984 1.222918 33 (A1)--V 0.543794 1.324011 34 (B2)--V 0.591600 1.406465 35 (A1)--V 0.604291 1.545990 36 (A1)--V 0.647229 1.959697 37 (B1)--V 0.674045 2.224687 38 (A1)--V 0.691096 2.818321 39 (B1)--V 0.696373 1.897213 40 (B2)--V 0.699572 2.245694 41 (A2)--V 0.722710 1.888689 42 (B2)--V 0.724408 2.429982 43 (A1)--V 0.739840 1.926593 44 (B1)--V 0.802971 2.102922 45 (A2)--V 0.805877 2.027232 46 (B2)--V 0.817913 2.061098 47 (B1)--V 0.842951 2.148527 48 (A2)--V 0.867205 1.912647 49 (A1)--V 0.877154 2.169607 50 (B2)--V 0.924592 2.310609 51 (A1)--V 0.937265 2.286256 52 (B2)--V 0.980080 2.381552 53 (A1)--V 0.988583 2.314319 54 (B2)--V 1.081421 2.267090 55 (A1)--V 1.109387 1.959977 56 (B1)--V 1.142719 1.829703 57 (B2)--V 1.167908 1.957097 58 (A1)--V 1.217653 2.238280 59 (B1)--V 1.226666 1.875405 60 (B2)--V 1.250624 2.208556 61 (A2)--V 1.284467 1.908828 62 (A1)--V 1.316297 2.653891 63 (B2)--V 1.355441 2.767295 64 (A1)--V 1.414214 2.220684 65 (A2)--V 1.526500 2.176232 66 (B2)--V 1.535730 2.337830 67 (B1)--V 1.592186 2.187530 68 (A1)--V 1.638670 2.531867 69 (A2)--V 1.747680 2.284991 70 (A1)--V 1.756868 2.574880 71 (A1)--V 1.827002 2.553962 72 (B2)--V 1.846157 2.506089 73 (B1)--V 1.875795 2.434418 74 (A1)--V 1.927981 2.926630 75 (B1)--V 1.943408 2.557468 76 (B2)--V 1.966575 3.160500 77 (A2)--V 2.019328 2.527285 78 (B2)--V 2.028323 2.915156 79 (A1)--V 2.095078 3.409722 80 (B2)--V 2.103894 3.138966 81 (B1)--V 2.224876 2.738679 82 (A2)--V 2.230160 2.866985 83 (A1)--V 2.239750 3.256341 84 (B2)--V 2.274775 3.775232 85 (B2)--V 2.346787 3.301934 86 (A1)--V 2.435696 3.524730 87 (A2)--V 2.465205 3.030987 88 (B2)--V 2.710509 3.937720 89 (A1)--V 2.711415 4.245969 90 (A1)--V 2.761852 4.136276 91 (B2)--V 2.879856 4.698479 92 (B2)--V 2.967435 4.147625 93 (A1)--V 3.075648 4.580257 94 (B2)--V 3.594792 4.987774 Total kinetic energy from orbitals= 5.512728326611D+02 Leave Link 601 at Tue Nov 3 22:13:17 2020, MaxMem= 33554432 cpu: 15.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4S1\LOOS\03-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\thiophene\\0,1\C,0,0.,1.2347955502,-0.0 521685171\C,0,0.,-1.2347955502,-0.0521685171\C,0,0.,0.7110645064,-1.31 39349701\C,0,0.,-0.7110645064,-1.3139349701\S,0,0.,0.,1.1496411476\H,0 ,0.,2.2703184791,0.2358928906\H,0,0.,-2.2703184791,0.2358928906\H,0,0. ,1.316381494,-2.2054433431\H,0,0.,-1.316381494,-2.2054433431\\Version= ES64L-G09RevD.01\State=1-A1\HF=-551.3210023\MP2=-551.98249\MP3=-552.01 04358\MP4D=-552.0283429\MP4DQ=-552.0096755\MP4SDTQ=-552.0475786\MP5=-5 52.0426013\PUHF=-551.3210023\PMP2-0=-551.98249\PMP3-0=-552.0104358\S2= 0.\S2-1=0.\S2A=0.\RMSD=1.895e-09\PG=C02V [C2(S1),SGV(C4H4)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 5 hours 19 minutes 57.4 seconds. File lengths (MBytes): RWF= 31349 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 22:13:18 2020.