Entering Gaussian System, Link 0=g09 Input=C_vqz.inp Output=C_vqz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42537.inp" -scrdir="/mnt/beegfs/tmpdir/42372/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42538. 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-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 18:12:15 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C NAtoms= 1 NQM= 1 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 IAtWgt= 12 AtmWgt= 12.0000000 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 6.0000000 Leave Link 101 at Mon Apr 1 18:12:15 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 --------------------------------------------------------------------- Stoichiometry C(3) Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3398000000D+05 0.1468124114D-03 0.5089000000D+04 0.1116460016D-02 0.1157000000D+04 0.5890887108D-02 0.3266000000D+03 0.2421725547D-01 0.1061000000D+03 0.8317163879D-01 0.3811000000D+02 0.2205684777D+00 0.1475000000D+02 0.4287314969D+00 0.6035000000D+01 0.3643614225D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.5089000000D+04 -0.1002265364D-04 0.3266000000D+03 -0.4365894368D-03 0.1061000000D+03 -0.1932312730D-02 0.3811000000D+02 -0.2148394772D-01 0.1475000000D+02 -0.9030916566D-01 0.6035000000D+01 -0.4187915117D+00 0.2530000000D+01 -0.5318019058D+00 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.7355000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2905000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1111000000D+00 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3451000000D+02 0.3168785521D-01 0.7915000000D+01 0.2128943073D+00 0.2368000000D+01 0.8395867520D+00 Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.8132000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.2890000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1007000000D+00 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1848000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.2280000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.1419000000D+01 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.1011000000D+01 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions 4 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Apr 1 18:12:16 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. NBasis= 55 RedAO= T EigKep= 7.11D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Mon Apr 1 18:12:16 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 18:12:16 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+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= -37.5365422630026 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (A1G) Leave Link 401 at Mon Apr 1 18:12:16 2019, MaxMem= 33554432 cpu: 0.3 (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=5758472. IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 LenX= 33204941 LenY= 33199600 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -37.6776254829626 DIIS: error= 5.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -37.6776254829626 IErMin= 1 ErrMin= 5.99D-02 ErrMax= 5.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-02 BMatP= 5.24D-02 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.16D-03 MaxDP=5.61D-02 OVMax= 7.92D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6821231007372 Delta-E= -0.004497617775 Rises=F Damp=T DIIS: error= 3.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -37.6821231007372 IErMin= 2 ErrMin= 3.13D-02 ErrMax= 3.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 5.24D-02 IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01 Coeff-Com: -0.851D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.584D+00 0.158D+01 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=9.69D-04 MaxDP=2.80D-02 DE=-4.50D-03 OVMax= 6.87D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6855082611197 Delta-E= -0.003385160383 Rises=F Damp=F DIIS: error= 9.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -37.6855082611197 IErMin= 3 ErrMin= 9.50D-03 ErrMax= 9.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02 Coeff-Com: -0.448D+00 0.837D+00 0.610D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.405D+00 0.758D+00 0.647D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=9.17D-04 MaxDP=2.66D-02 DE=-3.39D-03 OVMax= 3.32D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6880013251916 Delta-E= -0.002493064072 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -37.6880013251916 IErMin= 4 ErrMin= 3.49D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: -0.356D+00 0.668D+00 0.404D+00 0.284D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.344D+00 0.645D+00 0.390D+00 0.309D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=1.29D-03 DE=-2.49D-03 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6880496109507 Delta-E= -0.000048285759 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -37.6880496109507 IErMin= 5 ErrMin= 3.04D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: -0.144D+00 0.273D+00 0.680D-02-0.272D+01 0.358D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.139D+00 0.265D+00 0.659D-02-0.263D+01 0.350D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=7.31D-03 DE=-4.83D-05 OVMax= 9.15D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6882580882016 Delta-E= -0.000208477251 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -37.6882580882016 IErMin= 6 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.627D-02 0.125D-01 0.143D-01-0.676D-01-0.610D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.619D-02 0.123D-01 0.141D-01-0.667D-01-0.603D+00 0.165D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=4.75D-03 DE=-2.08D-04 OVMax= 5.91D-03 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6882981489897 Delta-E= -0.000040060788 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -37.6882981489897 IErMin= 7 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00 Coeff-Com: 0.112D+01 Coeff: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00 Coeff: 0.112D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=2.21D-04 DE=-4.01D-05 OVMax= 2.85D-04 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6882982117086 Delta-E= -0.000000062719 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -37.6882982117086 IErMin= 8 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02 Coeff-Com: -0.196D-01 0.101D+01 Coeff: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02 Coeff: -0.196D-01 0.101D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.87D-05 DE=-6.27D-08 OVMax= 4.86D-05 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6882982132322 Delta-E= -0.000000001524 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -37.6882982132322 IErMin= 9 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 8.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02 Coeff-Com: -0.217D-02-0.196D+00 0.120D+01 Coeff: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02 Coeff: -0.217D-02-0.196D+00 0.120D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=7.80D-06 DE=-1.52D-09 OVMax= 9.60D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -37.6882982133279 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -37.6882982133279 IErMin=10 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-15 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03 Coeff-Com: -0.226D-02 0.388D-02 0.291D-01 0.969D+00 Coeff: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03 Coeff: -0.226D-02 0.388D-02 0.291D-01 0.969D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.02D-07 DE=-9.56D-11 OVMax= 1.09D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -37.6882982133 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.768825252205D+01 PE=-8.813651313079D+01 EE= 1.275996239542D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Mon Apr 1 18:12:19 2019, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.88D-04 Largest core mixing into a valence orbital is 4.32D-05 Largest valence mixing into a core orbital is 2.69D-04 Largest core mixing into a valence orbital is 1.24D-04 Range of M.O.s used for correlation: 2 55 NBasis= 55 NAE= 4 NBE= 2 NFC= 1 NFV= 0 NROrb= 54 NOA= 3 NOB= 1 NVA= 51 NVB= 53 Singles contribution to E2= -0.3245511131D-02 Leave Link 801 at Mon Apr 1 18:12:20 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 3 LenV= 33219256 LASXX= 28395 LTotXX= 28395 LenRXX= 28395 LTotAB= 30607 MaxLAS= 402570 LenRXY= 402570 NonZer= 443394 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1741685 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (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= 2 MOrb= 1 LenV= 33219256 LASXX= 9814 LTotXX= 9814 LenRXX= 134190 LTotAB= 9514 MaxLAS= 134190 LenRXY= 9514 NonZer= 147798 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 864600 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.4441681328D-02 E2= -0.1372146477D-01 alpha-beta T2 = 0.2217566732D-01 E2= -0.6009787087D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1014237958D+01 E2 = -0.7706484677D-01 EUMP2 = -0.37765363060100D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.37688298213D+02 E(PMP2)= -0.37765363060D+02 Leave Link 804 at Mon Apr 1 18:12:24 2019, MaxMem= 33554432 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=5706150. 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= 1540 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= 10 NAB= 3 NAA= 3 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. MP4(R+Q)= 0.15998655D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1454286D-02 conv= 1.00D-05. RLE energy= -0.0752884037 E3= -0.14215771D-01 EROMP3= -0.37779578831D+02 E4(SDQ)= -0.30556302D-02 ROMP4(SDQ)= -0.37782634461D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.75244057E-01 E(Corr)= -37.763542271 NORM(A)= 0.10134099D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 9.6938894D-02 conv= 1.00D-05. RLE energy= -0.0766006633 DE(Corr)= -0.89067092E-01 E(CORR)= -37.777365305 Delta=-1.38D-02 NORM(A)= 0.10140402D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 9.0951752D-02 conv= 1.00D-05. RLE energy= -0.0896220438 DE(Corr)= -0.89446390E-01 E(CORR)= -37.777744603 Delta=-3.79D-04 NORM(A)= 0.10220954D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 2.9840225D-02 conv= 1.00D-05. RLE energy= -0.0971526833 DE(Corr)= -0.93590361E-01 E(CORR)= -37.781888574 Delta=-4.14D-03 NORM(A)= 0.10285195D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 7.5443225D-03 conv= 1.00D-05. RLE energy= -0.0986143714 DE(Corr)= -0.96149062E-01 E(CORR)= -37.784447275 Delta=-2.56D-03 NORM(A)= 0.10298596D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.4147298D-02 conv= 1.00D-05. RLE energy= -0.0956549880 DE(Corr)= -0.96618124E-01 E(CORR)= -37.784916337 Delta=-4.69D-04 NORM(A)= 0.10272516D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 2.5104753D-04 conv= 1.00D-05. RLE energy= -0.0957202520 DE(Corr)= -0.95686217E-01 E(CORR)= -37.783984431 Delta= 9.32D-04 NORM(A)= 0.10273175D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 8.6841017D-05 conv= 1.00D-05. RLE energy= -0.0957031287 DE(Corr)= -0.95709732E-01 E(CORR)= -37.784007945 Delta=-2.35D-05 NORM(A)= 0.10273012D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 7.9466036D-06 conv= 1.00D-05. RLE energy= -0.0957040538 DE(Corr)= -0.95703772E-01 E(CORR)= -37.784001985 Delta= 5.96D-06 NORM(A)= 0.10273020D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 1.8229338D-06 conv= 1.00D-05. RLE energy= -0.0957040158 DE(Corr)= -0.95704030E-01 E(CORR)= -37.784002244 Delta=-2.59D-07 NORM(A)= 0.10273020D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 3 NAA= 3 NBB= 0. Norm of the A-vectors is 4.5079228D-07 conv= 1.00D-05. RLE energy= -0.0957040398 DE(Corr)= -0.95704027E-01 E(CORR)= -37.784002241 Delta= 2.99D-09 NORM(A)= 0.10273020D+01 CI/CC converged in 11 iterations to DelEn= 2.99D-09 Conv= 1.00D-07 ErrA1= 4.51D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 2 2 5 3 -0.103542D+00 Largest amplitude= 1.04D-01 Time for triples= 4.92 seconds. T4(CCSD)= -0.24288527D-02 T5(CCSD)= -0.16611508D-04 CCSD(T)= -0.37786447705D+02 Discarding MO integrals. Leave Link 913 at Mon Apr 1 18:12:47 2019, MaxMem= 33554432 cpu: 8.1 (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 (A1G) (A1G) (?A) (?A) Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG) (T2G) (T2G) (EG) (T2G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321 Alpha virt. eigenvalues -- 0.02347 0.31393 0.32067 0.32067 0.37356 Alpha virt. eigenvalues -- 0.60603 0.60603 0.61467 0.61467 0.61791 Alpha virt. eigenvalues -- 1.48574 1.48574 1.52127 1.88309 1.88506 Alpha virt. eigenvalues -- 1.88506 1.89113 1.89113 1.90150 1.90150 Alpha virt. eigenvalues -- 1.91739 2.05797 2.05797 2.06629 2.06629 Alpha virt. eigenvalues -- 2.06973 5.07412 5.07673 5.07673 5.08459 Alpha virt. eigenvalues -- 5.08459 5.09771 5.09771 5.11616 5.11616 Alpha virt. eigenvalues -- 5.72090 5.72090 5.72265 6.20743 6.21096 Alpha virt. eigenvalues -- 6.21096 6.22165 6.22165 6.23977 6.23977 Alpha virt. eigenvalues -- 6.25623 6.25956 6.25956 6.26981 6.26981 Alpha virt. eigenvalues -- 20.16556 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O V Eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321 0.02347 1 1 C 1S 0.62700 -0.13278 0.00000 0.00000 0.00000 2 2S -0.40831 0.22163 0.00000 0.00000 0.00000 3 3S 0.01569 0.27384 0.00000 0.00000 0.00000 4 4S -0.00353 0.58655 0.00000 0.00000 0.00000 5 5S 0.00076 0.28535 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.11030 7 6PY 0.00000 0.00000 0.00000 0.16971 0.00000 8 6PZ 0.00000 0.00000 0.16971 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.24625 10 7PY 0.00000 0.00000 0.00000 0.34212 0.00000 11 7PZ 0.00000 0.00000 0.34212 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.25264 13 8PY 0.00000 0.00000 0.00000 0.46386 0.00000 14 8PZ 0.00000 0.00000 0.46386 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.62358 16 9PY 0.00000 0.00000 0.00000 0.25007 0.00000 17 9PZ 0.00000 0.00000 0.25007 0.00000 0.00000 18 10D 0 -0.00006 0.00060 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00010 -0.00105 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00027 -0.00033 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 -0.00046 0.00058 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00001 0.00258 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00002 -0.00447 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00031 35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 36 13F+2 0.00000 0.00000 0.00002 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00040 39 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000 40 14F 0 0.00000 0.00000 -0.00002 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00292 42 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 43 14F+2 0.00000 0.00000 0.00002 0.00000 0.00000 44 14F-2 0.00000 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0.00000 0.00000 -0.12159 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.11648 0.00000 10 7PY 0.00000 -0.05948 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.05948 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -1.07017 0.00000 13 8PY 0.00000 -0.90030 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.90030 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 1.25185 0.00000 16 9PY 0.00000 1.36709 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.36709 0.00000 0.00000 18 10D 0 0.00113 0.00000 0.00000 0.00000 -0.02772 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 -0.00195 0.00000 0.00000 0.00000 0.04801 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00486 0.00000 0.00000 0.00000 0.07360 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00842 0.00000 0.00000 0.00000 -0.12748 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.01531 0.00000 0.00000 0.00000 -0.53909 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 -0.02651 0.00000 0.00000 0.00000 0.93373 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00087 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00116 0.00000 35 13F-1 0.00000 0.00036 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 -0.00112 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 -0.00150 0.00000 39 13F-3 0.00000 -0.00138 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 -0.00023 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00103 0.00000 42 14F-1 0.00000 -0.00009 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00029 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 -0.00133 0.00000 46 14F-3 0.00000 0.00036 0.00000 0.00000 0.00000 47 15G 0 -0.00002 0.00000 0.00000 0.00000 0.00099 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00002 0.00000 0.00000 0.00000 -0.00148 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 -0.00003 0.00000 0.00000 0.00000 0.00195 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V (T2G)--V V Eigenvalues -- 0.60603 0.61467 0.61467 0.61791 1.48574 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.18228 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.30084 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 1.89111 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.77731 18 10D 0 0.00000 0.00000 0.00000 0.04931 0.00000 19 10D+1 0.05587 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.05694 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.02847 0.00000 22 10D-2 0.00000 0.05587 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.11945 0.00000 24 11D+1 -0.14502 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 -0.13793 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 -0.06897 0.00000 27 11D-2 0.00000 -0.14502 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.92918 0.00000 29 12D+1 1.07720 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 1.07293 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.53646 0.00000 32 12D-2 0.00000 1.07720 0.00000 0.00000 0.00000 33 13F 0 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0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15G-2 0.00000 52 15G+3 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.24411 0.62206 0.62206 0.00000 2 2S 0.71299 0.35650 0.35650 0.00000 3 3S 0.42460 0.21230 0.21230 0.00000 4 4S 1.11732 0.55866 0.55866 0.00000 5 5S 0.50093 0.25046 0.25046 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY 0.09210 0.09210 0.00000 0.09210 8 6PZ 0.09210 0.09210 0.00000 0.09210 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.29671 0.29671 0.00000 0.29671 11 7PZ 0.29671 0.29671 0.00000 0.29671 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.43518 0.43518 0.00000 0.43518 14 8PZ 0.43518 0.43518 0.00000 0.43518 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.17601 0.17601 0.00000 0.17601 17 9PZ 0.17601 0.17601 0.00000 0.17601 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00001 0.00001 0.00001 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00004 0.00002 0.00002 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 47 15G 0 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Atomic-Atomic Spin Densities. 1 1 C 2.000000 Mulliken charges and spin densities: 1 2 1 C 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 13.7698 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= -4.8006 YY= -6.8601 ZZ= -6.8601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3730 YY= -0.6865 ZZ= -0.6865 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= -4.6947 YYYY= -8.8538 ZZZZ= -8.8538 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2581 XXZZ= -2.2581 YYZZ= -2.9513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.813651291997D+01 KE= 3.768825252205D+01 Symmetry AG KE= 3.518137762150D+01 Symmetry B1G KE= 3.038420325985D-37 Symmetry B2G KE= 3.038420325985D-37 Symmetry B3G KE= 9.642959639086D-54 Symmetry AU KE= 7.728189777535D-41 Symmetry B1U KE= 1.253437450273D+00 Symmetry B2U KE= 1.253437450273D+00 Symmetry B3U KE= 4.699637926849D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.347111 16.058236 2 (A1G)--O -0.820456 1.532453 3 O -0.433207 1.253437 4 O -0.433207 1.253437 5 V 0.023466 0.718407 6 (T2G)--V 0.313926 0.834382 7 V 0.320672 0.669791 8 V 0.320672 0.669791 9 V 0.373560 1.043985 10 (T2G)--V 0.606031 0.758471 11 (T2G)--V 0.606031 0.759266 12 (T2G)--V 0.614667 0.759266 13 (T2G)--V 0.614667 0.761993 14 (T2G)--V 0.617908 0.761993 15 V 1.485737 2.839627 16 V 1.485737 2.839627 17 V 1.521268 2.969396 18 V 1.883090 2.098058 19 V 1.885061 2.098079 20 V 1.885061 2.098079 21 (A2U)--V 1.891130 2.097581 22 V 1.891130 2.097581 23 V 1.901503 2.097618 24 V 1.901503 2.097618 25 V 1.917388 4.621953 26 V 2.057973 2.703125 27 V 2.057973 2.700390 28 V 2.066290 2.700390 29 V 2.066290 2.700477 30 V 2.069732 2.700477 31 V 5.074121 5.560325 32 V 5.076735 5.560355 33 V 5.076735 5.560355 34 V 5.084589 5.560429 35 V 5.084589 5.560429 36 V 5.097714 5.560500 37 V 5.097714 5.560500 38 V 5.116160 5.560500 39 V 5.116160 5.560500 40 V 5.720902 10.775354 41 V 5.720902 10.744779 42 V 5.722650 10.744779 43 V 6.207425 7.313581 44 V 6.210959 7.313069 45 V 6.210959 7.313069 46 V 6.221650 7.311534 47 (A2U)--V 6.221650 7.311534 48 V 6.239775 7.311496 49 V 6.239775 7.311496 50 (EG)--V 6.256234 8.284559 51 (T2G)--V 6.259563 8.283683 52 (T2G)--V 6.259563 8.283683 53 (EG)--V 6.269813 8.280796 54 (T2G)--V 6.269813 8.280796 55 (A1G)--V 20.165559 50.172857 Total kinetic energy from orbitals= 4.019512742259D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.341794 0.670897 0.670897 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -1.3418 -180.056 -64.248 -60.060 1.0000 0.0000 0.0000 1 C(13) Bbb 0.6709 90.028 32.124 30.030 0.0000 1.0000 0.0000 Bcc 0.6709 90.028 32.124 30.030 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 1 18:12:48 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1(3)\LOOS\01-Apr-2019\0 \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R evD.01\HF=-37.6882982\MP2=-37.7653631\MP3=-37.7795788\PUHF=-37.6882982 \PMP2-0=-37.7653631\MP4SDQ=-37.7826345\CCSD=-37.7840022\CCSD(T)=-37.78 64477\RMSD=3.287e-09\PG=OH [O(C1)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 18:12:48 2019.