Entering Gaussian System, Link 0=g09 Input=C2_vtz.inp Output=C2_vtz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42446.inp" -scrdir="/mnt/beegfs/tmpdir/42372/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42447. 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 1-Apr-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Apr 1 17:59:33 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 CC Variables: CC 1.2425 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 12 12 AtmWgt= 12.0000000 12.0000000 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 Leave Link 101 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.2 (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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.242500 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 0.621250 2 6 0 0.000000 0.000000 -0.621250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479 Leave Link 202 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.173992360055 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.173992360055 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.173992360055 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.173992360055 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.173992360055 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.173992360055 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.173992360055 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.173992360055 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.173992360055 0.7610000000D+00 0.1000000000D+01 Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.173992360055 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.173992360055 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.173992360055 0.9059000000D+00 0.1000000000D+01 Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.173992360055 0.1285000000D+00 0.1000000000D+01 Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.173992360055 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.173992360055 0.3827000000D+00 0.1000000000D+01 Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.173992360055 0.1209000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.173992360055 0.1097000000D+01 0.1000000000D+01 Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.173992360055 0.3180000000D+00 0.1000000000D+01 Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.173992360055 0.7610000000D+00 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 15.3322973917 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= 2 NActive= 2 NUniq= 1 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 Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.1 (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= 60 RedAO= T EigKep= 1.32D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Leave Link 302 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -75.4684657843150 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted 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=3680183. IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 LenX= 33078773 LenY= 33073432 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.3242210591186 DIIS: error= 4.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.3242210591186 IErMin= 1 ErrMin= 4.91D-02 ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01 IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.312 Goal= None Shift= 0.000 GapD= 0.312 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.20D-03 MaxDP=3.19D-02 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: E= -75.3611386841229 Delta-E= -0.036917625004 Rises=F Damp=T DIIS: error= 2.73D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.3611386841229 IErMin= 2 ErrMin= 2.73D-02 ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.25D-01 IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 Coeff-Com: -0.869D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.632D+00 0.163D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=1.80D-02 DE=-3.69D-02 OVMax= 2.36D-02 Cycle 3 Pass 1 IDiag 1: E= -75.4003146734364 Delta-E= -0.039175989313 Rises=F Damp=F DIIS: error= 7.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.4003146734364 IErMin= 3 ErrMin= 7.25D-03 ErrMax= 7.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 3.18D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.25D-02 Coeff-Com: 0.964D-01-0.243D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.894D-01-0.226D+00 0.114D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=5.75D-03 DE=-3.92D-02 OVMax= 1.88D-02 Cycle 4 Pass 1 IDiag 1: E= -75.4013080456350 Delta-E= -0.000993372199 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.4013080456350 IErMin= 4 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 4.08D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.445D-01-0.685D-01-0.492D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.435D-01-0.670D-01-0.481D+00 0.150D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=2.86D-03 DE=-9.93D-04 OVMax= 8.96D-03 Cycle 5 Pass 1 IDiag 1: E= -75.4014462491238 Delta-E= -0.000138203489 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.4014462491238 IErMin= 5 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 5.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.814D-02 0.688D-01-0.236D+00 0.116D+01 Coeff: -0.532D-02 0.814D-02 0.688D-01-0.236D+00 0.116D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=4.48D-04 DE=-1.38D-04 OVMax= 2.81D-04 Cycle 6 Pass 1 IDiag 1: E= -75.4014464537439 Delta-E= -0.000000204620 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.4014464537439 IErMin= 6 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.132D-03-0.642D-02 0.222D-01-0.215D+00 0.120D+01 Coeff: 0.163D-03-0.132D-03-0.642D-02 0.222D-01-0.215D+00 0.120D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=5.11D-05 DE=-2.05D-07 OVMax= 2.60D-05 Cycle 7 Pass 1 IDiag 1: E= -75.4014464566014 Delta-E= -0.000000002857 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.4014464566014 IErMin= 7 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04 0.226D-04 0.964D-03-0.331D-02 0.386D-01-0.289D+00 Coeff-Com: 0.125D+01 Coeff: -0.280D-04 0.226D-04 0.964D-03-0.331D-02 0.386D-01-0.289D+00 Coeff: 0.125D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=5.28D-06 DE=-2.86D-09 OVMax= 4.72D-06 Cycle 8 Pass 1 IDiag 1: E= -75.4014464566583 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.4014464566583 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.255D-05-0.116D-03 0.385D-03-0.521D-02 0.445D-01 Coeff-Com: -0.282D+00 0.124D+01 Coeff: 0.369D-05-0.255D-05-0.116D-03 0.385D-03-0.521D-02 0.445D-01 Coeff: -0.282D+00 0.124D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.96D-06 DE=-5.69D-11 OVMax= 6.70D-07 Cycle 9 Pass 1 IDiag 1: E= -75.4014464566591 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.4014464566591 IErMin= 9 ErrMin= 9.17D-09 ErrMax= 9.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-15 BMatP= 2.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-06-0.130D-05-0.158D-05 0.942D-05 0.113D-03-0.178D-02 Coeff-Com: 0.194D-01-0.138D+00 0.112D+01 Coeff: 0.657D-06-0.130D-05-0.158D-05 0.942D-05 0.113D-03-0.178D-02 Coeff: 0.194D-01-0.138D+00 0.112D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=1.53D-07 DE=-8.24D-13 OVMax= 3.00D-08 SCF Done: E(ROHF) = -75.4014464567 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.540426753541D+01 PE=-2.064544707387D+02 EE= 4.031645935488D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Apr 1 17:59:35 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.48D-04 Largest core mixing into a valence orbital is 6.07D-05 Largest valence mixing into a core orbital is 2.48D-04 Largest core mixing into a valence orbital is 6.07D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 **** Warning!!: The largest alpha MO coefficient is 0.10377371D+02 **** Warning!!: The largest beta MO coefficient is 0.10377371D+02 Singles contribution to E2= -0.5615684412D-17 Leave Link 801 at Mon Apr 1 17:59:36 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33264237 LASXX= 46823 LTotXX= 46823 LenRXX= 96900 LTotAB= 50077 MaxLAS= 331296 LenRXY= 0 NonZer= 143723 LenScr= 720896 LnRSAI= 331296 LnScr1= 917504 LExtra= 0 Total= 2066596 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 33264237 LASXX= 46823 LTotXX= 46823 LenRXX= 90190 LTotAB= 43367 MaxLAS= 331296 LenRXY= 0 NonZer= 137013 LenScr= 720896 LnRSAI= 331296 LnScr1= 917504 LExtra= 0 Total= 2059886 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2552566829D-01 E2= -0.4385732778D-01 alpha-beta T2 = 0.1582076071D+00 E2= -0.2673988818D+00 beta-beta T2 = 0.2552566829D-01 E2= -0.4385732778D-01 ANorm= 0.1099663105D+01 E2 = -0.3551135374D+00 EUMP2 = -0.75756559994032D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.75401446457D+02 E(PMP2)= -0.75756559994D+02 Leave Link 804 at Mon Apr 1 17:59:37 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= -0.22442030D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2474300D-01 conv= 1.00D-05. RLE energy= -0.3408570526 E3= 0.37294798D-01 EROMP3= -0.75719265196D+02 E4(SDQ)= -0.34975601D-01 ROMP4(SDQ)= -0.75754240798D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.34026077 E(Corr)= -75.741707226 NORM(A)= 0.10902754D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.7584139D-01 conv= 1.00D-05. RLE energy= -0.3334522957 DE(Corr)= -0.30328268 E(CORR)= -75.704729134 Delta= 3.70D-02 NORM(A)= 0.10857900D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.3044884D-01 conv= 1.00D-05. RLE energy= -0.3378643298 DE(Corr)= -0.31096551 E(CORR)= -75.712411965 Delta=-7.68D-03 NORM(A)= 0.10917342D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.8775862D-01 conv= 1.00D-05. RLE energy= -0.3451043124 DE(Corr)= -0.31952772 E(CORR)= -75.720974179 Delta=-8.56D-03 NORM(A)= 0.11460461D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8894522D-01 conv= 1.00D-05. RLE energy= -0.3495516250 DE(Corr)= -0.35816379 E(CORR)= -75.759610251 Delta=-3.86D-02 NORM(A)= 0.11326925D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.6890467D-02 conv= 1.00D-05. RLE energy= -0.3472148732 DE(Corr)= -0.34243773 E(CORR)= -75.743884184 Delta= 1.57D-02 NORM(A)= 0.11379539D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.4849417D-03 conv= 1.00D-05. RLE energy= -0.3480713190 DE(Corr)= -0.34800458 E(CORR)= -75.749451033 Delta=-5.57D-03 NORM(A)= 0.11397718D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0111885D-03 conv= 1.00D-05. RLE energy= -0.3481187395 DE(Corr)= -0.34812652 E(CORR)= -75.749572973 Delta=-1.22D-04 NORM(A)= 0.11397482D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2341640D-03 conv= 1.00D-05. RLE energy= -0.3480906124 DE(Corr)= -0.34808328 E(CORR)= -75.749529742 Delta= 4.32D-05 NORM(A)= 0.11397121D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.5612110D-04 conv= 1.00D-05. RLE energy= -0.3481018347 DE(Corr)= -0.34809865 E(CORR)= -75.749545108 Delta=-1.54D-05 NORM(A)= 0.11397209D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2207618D-04 conv= 1.00D-05. RLE energy= -0.3481062481 DE(Corr)= -0.34809868 E(CORR)= -75.749545134 Delta=-2.63D-08 NORM(A)= 0.11397400D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.6899514D-05 conv= 1.00D-05. RLE energy= -0.3481039158 DE(Corr)= -0.34810390 E(CORR)= -75.749550352 Delta=-5.22D-06 NORM(A)= 0.11397388D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4726504D-05 conv= 1.00D-05. RLE energy= -0.3481052428 DE(Corr)= -0.34810478 E(CORR)= -75.749551237 Delta=-8.85D-07 NORM(A)= 0.11397388D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2045154D-05 conv= 1.00D-05. RLE energy= -0.3481038611 DE(Corr)= -0.34810407 E(CORR)= -75.749550526 Delta= 7.11D-07 NORM(A)= 0.11397368D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.2714489D-06 conv= 1.00D-05. RLE energy= -0.3481040376 DE(Corr)= -0.34810413 E(CORR)= -75.749550586 Delta=-5.99D-08 NORM(A)= 0.11397363D+01 CI/CC converged in 15 iterations to DelEn=-5.99D-08 Conv= 1.00D-07 ErrA1= 4.27D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 4 4 7 7 -0.291796D+00 Largest amplitude= 2.92D-01 Time for triples= 214.43 seconds. T4(CCSD)= -0.37880196D-01 T5(CCSD)= 0.43613349D-02 CCSD(T)= -0.75783069447D+02 Discarding MO integrals. Leave Link 913 at Mon Apr 1 18:09:41 2019, MaxMem= 33554432 cpu: 222.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.35967 -11.35737 -1.06072 -0.51670 -0.45709 Alpha occ. eigenvalues -- -0.45709 Alpha virt. eigenvalues -- -0.11154 0.15207 0.15207 0.27269 0.40517 Alpha virt. eigenvalues -- 0.41497 0.41497 0.51351 0.54118 0.54118 Alpha virt. eigenvalues -- 0.71202 0.75124 0.75124 0.85215 0.96934 Alpha virt. eigenvalues -- 0.96934 1.07262 1.07262 1.33325 1.33325 Alpha virt. eigenvalues -- 1.34360 1.69055 2.25875 2.25875 2.37537 Alpha virt. eigenvalues -- 2.54340 2.54340 2.63802 2.72385 2.72385 Alpha virt. eigenvalues -- 2.79575 2.79575 2.81277 2.81277 3.05408 Alpha virt. eigenvalues -- 3.18786 3.18786 3.26427 3.26427 3.27922 Alpha virt. eigenvalues -- 3.27922 3.34942 3.34942 3.59122 3.77963 Alpha virt. eigenvalues -- 3.77963 3.83523 3.83523 3.96132 4.38695 Alpha virt. eigenvalues -- 4.96853 4.96853 5.25976 13.25376 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -11.35967 -11.35737 -1.06072 -0.51670 -0.45709 1 1 C 1S 0.69239 0.69292 -0.16041 -0.13378 0.00000 2 2S -0.00538 -0.00510 0.36114 0.36520 0.00000 3 3S 0.02810 0.02817 0.08943 0.09369 0.00000 4 4S 0.00161 0.01016 0.11144 0.30402 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.23107 7 5PZ 0.00012 0.00003 -0.10141 0.09954 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.30659 10 6PZ -0.00061 -0.00239 -0.09204 0.14789 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.17077 13 7PZ -0.00007 -0.00315 -0.00832 0.09349 0.00000 14 8D 0 0.00011 0.00058 0.01671 -0.00350 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02018 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00002 0.00088 0.00985 -0.00870 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02627 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00011 -0.00036 -0.00672 0.00171 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.01027 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 C 1S 0.69239 -0.69292 -0.16041 0.13378 0.00000 32 2S -0.00538 0.00510 0.36114 -0.36520 0.00000 33 3S 0.02810 -0.02817 0.08943 -0.09369 0.00000 34 4S 0.00161 -0.01016 0.11144 -0.30402 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.23107 37 5PZ -0.00012 0.00003 0.10141 0.09954 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.30659 40 6PZ 0.00061 -0.00239 0.09204 0.14789 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.17077 43 7PZ 0.00007 -0.00315 0.00832 0.09349 0.00000 44 8D 0 0.00011 -0.00058 0.01671 0.00350 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.02018 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00002 -0.00088 0.00985 0.00870 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.02627 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00011 -0.00036 0.00672 0.00171 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.01027 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.45709 -0.11154 0.15207 0.15207 0.27269 1 1 C 1S 0.00000 -0.02417 0.00000 0.00000 -0.04820 2 2S 0.00000 0.04981 0.00000 0.00000 0.27077 3 3S 0.00000 0.01536 0.00000 0.00000 0.06029 4 4S 0.00000 0.34194 0.00000 0.00000 7.61093 5 5PX 0.23107 0.00000 0.00000 0.20930 0.00000 6 5PY 0.00000 0.00000 0.20930 0.00000 0.00000 7 5PZ 0.00000 0.23608 0.00000 0.00000 0.03541 8 6PX 0.30659 0.00000 0.00000 0.26297 0.00000 9 6PY 0.00000 0.00000 0.26297 0.00000 0.00000 10 6PZ 0.00000 0.27780 0.00000 0.00000 -0.36994 11 7PX 0.17077 0.00000 0.00000 0.84803 0.00000 12 7PY 0.00000 0.00000 0.84803 0.00000 0.00000 13 7PZ 0.00000 0.27155 0.00000 0.00000 -3.84147 14 8D 0 0.00000 -0.01034 0.00000 0.00000 -0.01180 15 8D+1 -0.02018 0.00000 0.00000 0.01810 0.00000 16 8D-1 0.00000 0.00000 0.01810 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00436 0.00000 0.00000 0.33998 20 9D+1 -0.02627 0.00000 0.00000 -0.00444 0.00000 21 9D-1 0.00000 0.00000 -0.00444 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00760 0.00000 0.00000 -0.02354 25 10F+1 0.01027 0.00000 0.00000 0.00598 0.00000 26 10F-1 0.00000 0.00000 0.00598 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 C 1S 0.00000 -0.02417 0.00000 0.00000 0.04820 32 2S 0.00000 0.04981 0.00000 0.00000 -0.27077 33 3S 0.00000 0.01536 0.00000 0.00000 -0.06029 34 4S 0.00000 0.34194 0.00000 0.00000 -7.61093 35 5PX 0.23107 0.00000 0.00000 -0.20930 0.00000 36 5PY 0.00000 0.00000 -0.20930 0.00000 0.00000 37 5PZ 0.00000 -0.23608 0.00000 0.00000 0.03541 38 6PX 0.30659 0.00000 0.00000 -0.26297 0.00000 39 6PY 0.00000 0.00000 -0.26297 0.00000 0.00000 40 6PZ 0.00000 -0.27780 0.00000 0.00000 -0.36994 41 7PX 0.17077 0.00000 0.00000 -0.84803 0.00000 42 7PY 0.00000 0.00000 -0.84803 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PX 0.05833 42 7PY 0.00000 0.05833 43 7PZ 0.00000 0.00000 0.01764 44 8D 0 0.00000 0.00000 0.00000 0.00058 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00081 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00021 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00056 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8D-1 0.00081 47 8D+2 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00035 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00138 51 9D-1 0.00056 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9D-1 0.00138 52 9D+2 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00010 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00021 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96723 0.98361 0.98361 0.00000 2 2S 0.95166 0.47583 0.47583 0.00000 3 3S 0.21268 0.10634 0.10634 0.00000 4 4S 0.38134 0.19067 0.19067 0.00000 5 5PX 0.24574 0.12287 0.12287 0.00000 6 5PY 0.24574 0.12287 0.12287 0.00000 7 5PZ 0.11092 0.05546 0.05546 0.00000 8 6PX 0.48313 0.24156 0.24156 0.00000 9 6PY 0.48313 0.24156 0.24156 0.00000 10 6PZ 0.23245 0.11622 0.11622 0.00000 11 7PX 0.24407 0.12203 0.12203 0.00000 12 7PY 0.24407 0.12203 0.12203 0.00000 13 7PZ 0.12959 0.06480 0.06480 0.00000 14 8D 0 0.00473 0.00236 0.00236 0.00000 15 8D+1 0.00572 0.00286 0.00286 0.00000 16 8D-1 0.00572 0.00286 0.00286 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00831 0.00416 0.00416 0.00000 20 9D+1 0.01794 0.00897 0.00897 0.00000 21 9D-1 0.01794 0.00897 0.00897 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00108 0.00054 0.00054 0.00000 25 10F+1 0.00340 0.00170 0.00170 0.00000 26 10F-1 0.00340 0.00170 0.00170 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 C 1S 1.96723 0.98361 0.98361 0.00000 32 2S 0.95166 0.47583 0.47583 0.00000 33 3S 0.21268 0.10634 0.10634 0.00000 34 4S 0.38134 0.19067 0.19067 0.00000 35 5PX 0.24574 0.12287 0.12287 0.00000 36 5PY 0.24574 0.12287 0.12287 0.00000 37 5PZ 0.11092 0.05546 0.05546 0.00000 38 6PX 0.48313 0.24156 0.24156 0.00000 39 6PY 0.48313 0.24156 0.24156 0.00000 40 6PZ 0.23245 0.11622 0.11622 0.00000 41 7PX 0.24407 0.12203 0.12203 0.00000 42 7PY 0.24407 0.12203 0.12203 0.00000 43 7PZ 0.12959 0.06480 0.06480 0.00000 44 8D 0 0.00473 0.00236 0.00236 0.00000 45 8D+1 0.00572 0.00286 0.00286 0.00000 46 8D-1 0.00572 0.00286 0.00286 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00831 0.00416 0.00416 0.00000 50 9D+1 0.01794 0.00897 0.00897 0.00000 51 9D-1 0.01794 0.00897 0.00897 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00108 0.00054 0.00054 0.00000 55 10F+1 0.00340 0.00170 0.00170 0.00000 56 10F-1 0.00340 0.00170 0.00170 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.159389 0.840611 2 C 0.840611 5.159389 Atomic-Atomic Spin Densities. 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.000000 0.000000 2 C 0.000000 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 Electronic spatial extent (au): = 41.8067 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= -12.5624 YY= -12.5624 ZZ= -8.8609 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2338 YY= -1.2338 ZZ= 2.4677 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= -15.0315 YYYY= -15.0315 ZZZZ= -33.7237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0105 XXZZ= -8.6199 YYZZ= -8.6199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.533229739174D+01 E-N=-2.064544707995D+02 KE= 7.540426753541D+01 Symmetry AG KE= 3.568844857150D+01 Symmetry B1G KE= 3.543682392530D-34 Symmetry B2G KE= 3.880097713704D-31 Symmetry B3G KE=-8.771583596441D-20 Symmetry AU KE= 3.161918548221D-33 Symmetry B1U KE= 3.520388661222D+01 Symmetry B2U KE= 2.255966175841D+00 Symmetry B3U KE= 2.255966175841D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -11.359670 16.028606 2 (SGU)--O -11.357370 16.056551 3 (SGG)--O -1.060718 1.815618 4 (SGU)--O -0.516695 1.545393 5 (PIU)--O -0.457095 1.127983 6 (PIU)--O -0.457095 1.127983 7 (SGG)--V -0.111535 1.201665 8 (PIG)--V 0.152075 1.010274 9 (PIG)--V 0.152075 1.010274 10 (SGU)--V 0.272686 0.571684 11 (SGG)--V 0.405168 0.865903 12 (PIU)--V 0.414968 0.841953 13 (PIU)--V 0.414968 0.841953 14 (SGG)--V 0.513505 1.233885 15 (PIG)--V 0.541182 1.365981 16 (PIG)--V 0.541182 1.365981 17 (SGU)--V 0.712022 1.249058 18 (DLTG)--V 0.751245 1.021972 19 (DLTG)--V 0.751245 1.021972 20 (SGU)--V 0.852146 2.139757 21 (PIU)--V 0.969342 1.321173 22 (PIU)--V 0.969342 1.321173 23 (DLTU)--V 1.072623 1.286612 24 (DLTU)--V 1.072623 1.286612 25 (PIG)--V 1.333246 1.795867 26 (PIG)--V 1.333246 1.795867 27 (SGG)--V 1.343605 1.954211 28 (SGU)--V 1.690551 3.885464 29 (PIU)--V 2.258747 4.879009 30 (PIU)--V 2.258747 4.879009 31 (SGG)--V 2.375375 3.866149 32 (PIG)--V 2.543395 5.063236 33 (PIG)--V 2.543395 5.063236 34 (SGU)--V 2.638017 5.621136 35 (DLTG)--V 2.723852 3.325627 36 (DLTG)--V 2.723852 3.325627 37 (PHIU)--V 2.795747 3.249987 38 (PHIU)--V 2.795747 3.249987 39 (PIU)--V 2.812768 4.056583 40 (PIU)--V 2.812768 4.056583 41 (SGG)--V 3.054078 4.858976 42 (PHIG)--V 3.187864 3.647845 43 (PHIG)--V 3.187864 3.647845 44 (DLTG)--V 3.264271 4.357629 45 (DLTG)--V 3.264271 4.357629 46 (PIG)--V 3.279222 4.225215 47 (PIG)--V 3.279222 4.225215 48 (DLTU)--V 3.349421 4.463931 49 (DLTU)--V 3.349421 4.463931 50 (SGU)--V 3.591218 4.319961 51 (PIU)--V 3.779630 4.605413 52 (PIU)--V 3.779630 4.605413 53 (DLTU)--V 3.835229 4.428043 54 (DLTU)--V 3.835229 4.428043 55 (SGG)--V 3.961323 9.280481 56 (SGU)--V 4.386953 7.453291 57 (PIG)--V 4.968534 6.073685 58 (PIG)--V 4.968534 6.073685 59 (SGG)--V 5.259760 11.479782 60 (SGU)--V 13.253755 30.862832 Total kinetic energy from orbitals= 7.540426753541D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 1 18:09:41 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\C2\LOOS\01-Apr-2019\0\\# p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.2425\\Version=ES 64L-G09RevD.01\State=1-SGG\HF=-75.4014465\MP2=-75.75656\MP3=-75.719265 2\PUHF=-75.4014465\PMP2-0=-75.75656\MP4SDQ=-75.7542408\CCSD=-75.749550 6\CCSD(T)=-75.7830694\RMSD=7.799e-09\PG=D*H [C*(C1.C1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 3 minutes 46.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 18:09:41 2019.