Entering Gaussian System, Link 0=g09 Input=CO2.inp Output=CO2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-102430.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102431. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=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 Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 2.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 R X 1 1. 2 90. O 1 R 3 90. 2 180. 0 Variables: R 1.16288 NAtoms= 3 NQM= 3 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 IAtWgt= 12 16 16 AtmWgt= 12.0000000 15.9949146 15.9949146 NucSpn= 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 8.0000000 8.0000000 Leave Link 101 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1.2 (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 8 0 0.000000 0.000000 1.162879 3 8 0 0.000000 0.000000 -1.162879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.162879 0.000000 3 O 1.162879 2.325759 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] 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 0.000000 2 8 0 0.000000 0.000000 1.162879 3 8 0 0.000000 0.000000 -1.162879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 Leave Link 202 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 75 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 2.197523704958 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 2.197523704958 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 2.197523704958 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 2.197523704958 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 2.197523704958 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 2.197523704958 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 2.197523704958 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 2.197523704958 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 2.197523704958 0.3320000000D+00 0.1000000000D+01 Atom O3 Shell 19 S 7 bf 47 - 47 0.000000000000 0.000000000000 -2.197523704958 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O3 Shell 20 S 7 bf 48 - 48 0.000000000000 0.000000000000 -2.197523704958 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.197523704958 0.3023000000D+00 0.1000000000D+01 Atom O3 Shell 22 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.197523704958 0.7896000000D-01 0.1000000000D+01 Atom O3 Shell 23 P 3 bf 51 - 53 0.000000000000 0.000000000000 -2.197523704958 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O3 Shell 24 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.197523704958 0.2753000000D+00 0.1000000000D+01 Atom O3 Shell 25 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.197523704958 0.6856000000D-01 0.1000000000D+01 Atom O3 Shell 26 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.197523704958 0.1185000000D+01 0.1000000000D+01 Atom O3 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.197523704958 0.3320000000D+00 0.1000000000D+01 There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 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 19 symmetry adapted basis functions of AG symmetry. There are 4 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 2 symmetry adapted basis functions of AU symmetry. There are 14 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. 69 basis functions, 129 primitive gaussians, 75 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2473807728 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1.2 (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= 69 RedAO= T EigKep= 2.75D-03 NBF= 19 4 7 7 2 14 8 8 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 7 7 2 14 8 8 Leave Link 302 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= -187.673168976661 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 4.1 (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=3823303. IVT= 38063 IEndB= 38063 NGot= 13421772800 MDV= 13420951703 LenX= 13420951703 LenY= 13420945637 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -187.592611748308 DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -187.592611748308 IErMin= 1 ErrMin= 5.05D-02 ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.579 Goal= None Shift= 0.000 GapD= 0.579 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.19D-03 MaxDP=7.29D-02 OVMax= 7.38D-02 Cycle 2 Pass 1 IDiag 1: E= -187.640501708016 Delta-E= -0.047889959708 Rises=F Damp=F DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -187.640501708016 IErMin= 2 ErrMin= 2.02D-02 ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.42D-01 IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 Coeff-Com: 0.272D+00 0.728D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.217D+00 0.783D+00 Gap= 0.613 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=3.06D-02 DE=-4.79D-02 OVMax= 5.22D-02 Cycle 3 Pass 1 IDiag 1: E= -187.659424343585 Delta-E= -0.018922635569 Rises=F Damp=F DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -187.659424343585 IErMin= 3 ErrMin= 8.97D-03 ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 Coeff-Com: -0.384D-01 0.242D+00 0.797D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.349D-01 0.220D+00 0.815D+00 Gap= 0.601 Goal= None Shift= 0.000 RMSDP=5.54D-04 MaxDP=1.14D-02 DE=-1.89D-02 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: E= -187.662267833096 Delta-E= -0.002843489510 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -187.662267833096 IErMin= 4 ErrMin= 7.03D-04 ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.44D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03 Coeff-Com: -0.383D-02-0.136D-01 0.111D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.380D-02-0.135D-01 0.110D-01 0.101D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=1.69D-03 DE=-2.84D-03 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: E= -187.662307290013 Delta-E= -0.000039456918 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -187.662307290013 IErMin= 5 ErrMin= 3.50D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 Coeff-Com: 0.322D-02-0.176D-01-0.810D-01-0.289D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.321D-02-0.176D-01-0.807D-01-0.288D-01 0.112D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=8.85D-04 DE=-3.95D-05 OVMax= 8.07D-04 Cycle 6 Pass 1 IDiag 1: E= -187.662312151035 Delta-E= -0.000004861022 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -187.662312151035 IErMin= 6 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01 Coeff: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=1.47D-04 DE=-4.86D-06 OVMax= 2.08D-04 Cycle 7 Pass 1 IDiag 1: E= -187.662312335789 Delta-E= -0.000000184755 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -187.662312335789 IErMin= 7 ErrMin= 6.59D-06 ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00 Coeff-Com: 0.131D+01 Coeff: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00 Coeff: 0.131D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.88D-05 DE=-1.85D-07 OVMax= 2.96D-05 Cycle 8 Pass 1 IDiag 1: E= -187.662312339146 Delta-E= -0.000000003357 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -187.662312339146 IErMin= 8 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01 Coeff-Com: -0.298D+00 0.124D+01 Coeff: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01 Coeff: -0.298D+00 0.124D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.70D-06 DE=-3.36D-09 OVMax= 2.52D-06 Cycle 9 Pass 1 IDiag 1: E= -187.662312339181 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -187.662312339181 IErMin= 9 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01 Coeff-Com: 0.491D-01-0.262D+00 0.122D+01 Coeff: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01 Coeff: 0.491D-01-0.262D+00 0.122D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=9.03D-08 DE=-3.47D-11 OVMax= 2.20D-07 Cycle 10 Pass 1 IDiag 1: E= -187.662312339182 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.69D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -187.662312339182 IErMin=10 ErrMin= 6.69D-09 ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03 Coeff-Com: -0.626D-03 0.818D-02-0.120D+00 0.111D+01 Coeff: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03 Coeff: -0.626D-03 0.818D-02-0.120D+00 0.111D+01 Gap= 0.599 Goal= None Shift= 0.000 RMSDP=9.04D-10 MaxDP=1.06D-08 DE=-7.39D-13 OVMax= 1.57D-08 SCF Done: E(ROHF) = -187.662312339 A.U. after 10 cycles NFock= 10 Conv=0.90D-09 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.872930054108D+02 PE=-5.593205056044D+02 EE= 1.261178070816D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 13.7 (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= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.09D-04 Largest core mixing into a valence orbital is 4.49D-05 Largest valence mixing into a core orbital is 1.09D-04 Largest core mixing into a valence orbital is 4.49D-05 Range of M.O.s used for correlation: 4 69 NBasis= 69 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 66 NOA= 8 NOB= 8 NVA= 58 NVB= 58 **** Warning!!: The largest alpha MO coefficient is 0.10305265D+02 **** Warning!!: The largest beta MO coefficient is 0.10305265D+02 Singles contribution to E2= -0.5323809545D-16 Leave Link 801 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 13421504898 LASXX= 135578 LTotXX= 135578 LenRXX= 281262 LTotAB= 145684 MaxLAS= 906048 LenRXY= 0 NonZer= 416840 LenScr= 1179648 LnRSAI= 906048 LnScr1= 1966080 LExtra= 0 Total= 4333038 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 8. (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= 8 LenV= 13421504898 LASXX= 135578 LTotXX= 135578 LenRXX= 247886 LTotAB= 112308 MaxLAS= 906048 LenRXY= 0 NonZer= 383464 LenScr= 1048576 LnRSAI= 906048 LnScr1= 1966080 LExtra= 0 Total= 4168590 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 8. (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 = 0.2187938078D-01 E2= -0.7081411019D-01 alpha-beta T2 = 0.1085589404D+00 E2= -0.3646068627D+00 beta-beta T2 = 0.2187938078D-01 E2= -0.7081411019D-01 ANorm= 0.1073460620D+01 E2 = -0.5062350831D+00 EUMP2 = -0.18816854742229D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.18766231234D+03 E(PMP2)= -0.18816854742D+03 Leave Link 804 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 11.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 3 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=3748581. 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= 2415 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= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= -0.43297195D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1818802D-01 conv= 1.00D-05. RLE energy= -0.4968205144 E3= 0.13922691D-01 EROMP3= -0.18815462473D+03 E4(SDQ)= -0.12891725D-01 ROMP4(SDQ)= -0.18816751646D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.49664211 E(Corr)= -188.15895445 NORM(A)= 0.10699797D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 6.4548189D-01 conv= 1.00D-05. RLE energy= -0.4920709468 DE(Corr)= -0.48257676 E(CORR)= -188.14488910 Delta= 1.41D-02 NORM(A)= 0.10679882D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.1371040D-01 conv= 1.00D-05. RLE energy= -0.4983146856 DE(Corr)= -0.48910444 E(CORR)= -188.15141678 Delta=-6.53D-03 NORM(A)= 0.10706087D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.7537386D-01 conv= 1.00D-05. RLE energy= -0.5029354014 DE(Corr)= -0.49019189 E(CORR)= -188.15250423 Delta=-1.09D-03 NORM(A)= 0.10831327D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.5206106D-01 conv= 1.00D-05. RLE energy= -0.5018126310 DE(Corr)= -0.50930123 E(CORR)= -188.17161357 Delta=-1.91D-02 NORM(A)= 0.10766512D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.2409871D-02 conv= 1.00D-05. RLE energy= -0.5018328302 DE(Corr)= -0.50056532 E(CORR)= -188.16287766 Delta= 8.74D-03 NORM(A)= 0.10775049D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.6030852D-03 conv= 1.00D-05. RLE energy= -0.5018551526 DE(Corr)= -0.50186533 E(CORR)= -188.16417767 Delta=-1.30D-03 NORM(A)= 0.10775323D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.6289398D-04 conv= 1.00D-05. RLE energy= -0.5018575349 DE(Corr)= -0.50185766 E(CORR)= -188.16417000 Delta= 7.67D-06 NORM(A)= 0.10775331D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.6664526D-04 conv= 1.00D-05. RLE energy= -0.5018560581 DE(Corr)= -0.50185513 E(CORR)= -188.16416747 Delta= 2.53D-06 NORM(A)= 0.10775335D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.3057373D-05 conv= 1.00D-05. RLE energy= -0.5018560865 DE(Corr)= -0.50185650 E(CORR)= -188.16416884 Delta=-1.37D-06 NORM(A)= 0.10775331D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.3458265D-05 conv= 1.00D-05. RLE energy= -0.5018560246 DE(Corr)= -0.50185595 E(CORR)= -188.16416829 Delta= 5.48D-07 NORM(A)= 0.10775331D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.4500180D-06 conv= 1.00D-05. RLE energy= -0.5018560879 DE(Corr)= -0.50185609 E(CORR)= -188.16416843 Delta=-1.34D-07 NORM(A)= 0.10775331D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.6585734D-06 conv= 1.00D-05. RLE energy= -0.5018560958 DE(Corr)= -0.50185608 E(CORR)= -188.16416842 Delta= 5.49D-09 NORM(A)= 0.10775331D+01 CI/CC converged in 13 iterations to DelEn= 5.49D-09 Conv= 1.00D-07 ErrA1= 1.66D-06 Conv= 1.00D-05 Largest amplitude= 5.32D-02 Time for triples= 10170.17 seconds. T4(CCSD)= -0.23328025D-01 T5(CCSD)= 0.22661023D-02 CCSD(T)= -0.18818523035D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:40:03 2019, MaxMem= 13421772800 cpu: 10750.5 (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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361 Alpha occ. eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460 Alpha occ. eigenvalues -- -0.54460 Alpha virt. eigenvalues -- 0.05481 0.08594 0.08594 0.09288 0.19917 Alpha virt. eigenvalues -- 0.20450 0.20450 0.21369 0.21369 0.24930 Alpha virt. eigenvalues -- 0.26860 0.29907 0.29907 0.36680 0.40328 Alpha virt. eigenvalues -- 0.40328 0.50027 0.70150 0.70150 0.72438 Alpha virt. eigenvalues -- 0.72438 0.72690 0.78736 0.94748 0.96825 Alpha virt. eigenvalues -- 0.96825 1.08831 1.08831 1.10565 1.16517 Alpha virt. eigenvalues -- 1.16517 1.31302 1.31302 1.32366 1.58531 Alpha virt. eigenvalues -- 1.61854 1.61854 1.77724 1.77724 1.77730 Alpha virt. eigenvalues -- 1.77730 1.91040 2.28610 2.28610 2.61488 Alpha virt. eigenvalues -- 2.75848 2.80962 3.51753 3.51753 3.60908 Alpha virt. eigenvalues -- 3.60908 3.63439 3.63439 3.70786 3.93483 Alpha virt. eigenvalues -- 3.93483 4.06218 4.20509 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361 1 1 C 1S 0.00000 0.00039 0.99792 -0.14566 0.00000 2 2S 0.00000 0.00141 0.02248 0.29327 0.00000 3 3S 0.00000 0.00586 0.00316 0.14244 0.00000 4 4S 0.00000 0.00085 0.00110 0.02363 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00031 0.00000 0.00000 0.00000 0.33918 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00826 0.00000 0.00000 0.00000 -0.03075 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00024 0.00000 0.00000 0.00000 0.00430 14 8D 0 0.00000 -0.00158 0.00307 0.06478 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 0.00000 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 0.00169 -0.00214 -0.00700 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 0.00000 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 2 O 1S 0.70516 0.70519 -0.00048 -0.13463 -0.14502 25 2S 0.01173 0.01214 0.00056 0.27245 0.30823 26 3S -0.00744 -0.00611 -0.00322 0.24380 0.28349 27 4S -0.00439 -0.00095 -0.00207 -0.02698 0.01422 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PZ -0.00141 -0.00179 -0.00030 -0.10237 -0.10619 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00238 0.00221 0.00488 -0.02235 -0.00784 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00136 -0.00003 0.00065 0.01288 -0.00426 37 8D 0 0.00015 0.00037 0.00034 0.01316 0.01583 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00018 -0.00079 -0.00216 -0.00078 -0.01875 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 O 1S -0.70516 0.70519 -0.00048 -0.13463 0.14502 48 2S -0.01173 0.01214 0.00056 0.27245 -0.30823 49 3S 0.00744 -0.00611 -0.00322 0.24380 -0.28349 50 4S 0.00439 -0.00095 -0.00207 -0.02698 -0.01422 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ -0.00141 0.00179 0.00030 0.10237 -0.10619 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00238 -0.00221 -0.00488 0.02235 -0.00784 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00136 0.00003 -0.00065 -0.01288 -0.00426 60 8D 0 -0.00015 0.00037 0.00034 0.01316 -0.01583 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00018 -0.00079 -0.00216 -0.00078 0.01875 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460 1 1 C 1S 0.12801 0.00000 0.00000 0.00000 0.00000 2 2S -0.31175 0.00000 0.00000 0.00000 0.00000 3 3S -0.25930 0.00000 0.00000 0.00000 0.00000 4 4S -0.05090 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.35870 0.00000 6 5PY 0.00000 0.00000 0.35870 0.00000 0.00000 7 5PZ 0.00000 0.39323 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.08837 0.00000 9 6PY 0.00000 0.00000 0.08837 0.00000 0.00000 10 6PZ 0.00000 0.04331 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0.00000 0.00000 0.00000 19 9D 0 -0.02535 -0.01268 -0.01268 0.00000 20 9D+1 0.03060 0.01530 0.01530 0.00000 21 9D-1 0.03060 0.01530 0.01530 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 2 O 1S 1.99915 0.99958 0.99958 0.00000 25 2S 0.85639 0.42819 0.42819 0.00000 26 3S 0.94246 0.47123 0.47123 0.00000 27 4S 0.03357 0.01678 0.01678 0.00000 28 5PX 0.95081 0.47541 0.47541 0.00000 29 5PY 0.95081 0.47541 0.47541 0.00000 30 5PZ 0.87706 0.43853 0.43853 0.00000 31 6PX 0.62737 0.31369 0.31369 0.00000 32 6PY 0.62737 0.31369 0.31369 0.00000 33 6PZ 0.35149 0.17574 0.17574 0.00000 34 7PX 0.02267 0.01133 0.01133 0.00000 35 7PY 0.02267 0.01133 0.01133 0.00000 36 7PZ -0.01243 -0.00622 -0.00622 0.00000 37 8D 0 0.01160 0.00580 0.00580 0.00000 38 8D+1 0.00656 0.00328 0.00328 0.00000 39 8D-1 0.00656 0.00328 0.00328 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00353 0.00176 0.00176 0.00000 43 9D+1 0.01358 0.00679 0.00679 0.00000 44 9D-1 0.01358 0.00679 0.00679 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 47 3 O 1S 1.99915 0.99958 0.99958 0.00000 48 2S 0.85639 0.42819 0.42819 0.00000 49 3S 0.94246 0.47123 0.47123 0.00000 50 4S 0.03357 0.01678 0.01678 0.00000 51 5PX 0.95081 0.47541 0.47541 0.00000 52 5PY 0.95081 0.47541 0.47541 0.00000 53 5PZ 0.87706 0.43853 0.43853 0.00000 54 6PX 0.62737 0.31369 0.31369 0.00000 55 6PY 0.62737 0.31369 0.31369 0.00000 56 6PZ 0.35149 0.17574 0.17574 0.00000 57 7PX 0.02267 0.01133 0.01133 0.00000 58 7PY 0.02267 0.01133 0.01133 0.00000 59 7PZ -0.01243 -0.00622 -0.00622 0.00000 60 8D 0 0.01160 0.00580 0.00580 0.00000 61 8D+1 0.00656 0.00328 0.00328 0.00000 62 8D-1 0.00656 0.00328 0.00328 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00353 0.00176 0.00176 0.00000 66 9D+1 0.01358 0.00679 0.00679 0.00000 67 9D-1 0.01358 0.00679 0.00679 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 4.324343 0.533028 0.533028 2 O 0.533028 7.820811 -0.049039 3 O 0.533028 -0.049039 7.820811 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.609600 0.000000 2 O -0.304800 0.000000 3 O -0.304800 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 0.609600 0.000000 2 O -0.304800 0.000000 3 O -0.304800 0.000000 Electronic spatial extent (au): = 114.3144 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= -14.8637 YY= -14.8637 ZZ= -20.1042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7468 YY= 1.7468 ZZ= -3.4937 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= -11.6416 YYYY= -11.6416 ZZZZ= -104.5385 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8805 XXZZ= -19.2878 YYZZ= -19.2878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.824738077283D+01 E-N=-5.593205055457D+02 KE= 1.872930054108D+02 Symmetry AG KE= 1.013628581338D+02 Symmetry B1G KE= 2.982868731940D-33 Symmetry B2G KE= 4.659515500904D+00 Symmetry B3G KE= 4.659515500904D+00 Symmetry AU KE= 2.611119444370D-34 Symmetry B1U KE= 6.929063609689D+01 Symmetry B2U KE= 3.660240089106D+00 Symmetry B3U KE= 3.660240089106D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -20.664030 29.201044 2 (SGG)--O -20.664000 29.200132 3 (SGG)--O -11.478250 16.031869 4 (SGG)--O -1.536552 2.761509 5 (SGU)--O -1.483612 2.866006 6 (SGG)--O -0.804011 2.687919 7 (SGU)--O -0.745826 2.578267 8 (PIU)--O -0.715231 1.830120 9 (PIU)--O -0.715231 1.830120 10 (PIG)--O -0.544601 2.329758 11 (PIG)--O -0.544601 2.329758 12 (SGG)--V 0.054812 0.217909 13 (PIU)--V 0.085943 0.150728 14 (PIU)--V 0.085943 0.150728 15 (SGU)--V 0.092882 0.144424 16 (SGG)--V 0.199167 0.322563 17 (PIU)--V 0.204502 1.875707 18 (PIU)--V 0.204502 1.875707 19 (PIG)--V 0.213693 0.314028 20 (PIG)--V 0.213693 0.314028 21 (SGG)--V 0.249299 0.904531 22 (SGU)--V 0.268605 0.291781 23 (PIU)--V 0.299071 0.635504 24 (PIU)--V 0.299071 0.635504 25 (SGU)--V 0.366796 0.675749 26 (DLTG)--V 0.403278 0.527365 27 (DLTG)--V 0.403278 0.527365 28 (SGG)--V 0.500275 2.154190 29 (PIG)--V 0.701503 1.124023 30 (PIG)--V 0.701503 1.124023 31 (PIU)--V 0.724384 1.633283 32 (PIU)--V 0.724384 1.633283 33 (SGG)--V 0.726901 1.806117 34 (SGU)--V 0.787365 1.222497 35 (SGG)--V 0.947483 1.581408 36 (DLTU)--V 0.968254 1.194708 37 (DLTU)--V 0.968254 1.194708 38 (PIG)--V 1.088306 1.428986 39 (PIG)--V 1.088306 1.428986 40 (SGU)--V 1.105646 3.191288 41 (DLTG)--V 1.165167 1.425047 42 (DLTG)--V 1.165167 1.425047 43 (PIU)--V 1.313025 2.789043 44 (PIU)--V 1.313025 2.789043 45 (SGG)--V 1.323659 2.598022 46 (SGU)--V 1.585305 4.930233 47 (DLTG)--V 1.618535 2.207036 48 (DLTG)--V 1.618535 2.207036 49 (PIG)--V 1.777243 4.361787 50 (PIG)--V 1.777243 4.361787 51 (PIU)--V 1.777300 3.582653 52 (PIU)--V 1.777300 3.582653 53 (SGU)--V 1.910403 3.345785 54 (PIG)--V 2.286097 2.998046 55 (PIG)--V 2.286097 2.998046 56 (SGG)--V 2.614878 4.311103 57 (SGU)--V 2.758485 4.773971 58 (SGG)--V 2.809619 4.823957 59 (DLTU)--V 3.517528 4.790646 60 (DLTU)--V 3.517528 4.790646 61 (PIU)--V 3.609080 4.956851 62 (PIU)--V 3.609080 4.956851 63 (DLTG)--V 3.634389 4.902895 64 (DLTG)--V 3.634389 4.902895 65 (SGG)--V 3.707856 5.856082 66 (PIG)--V 3.934828 5.264362 67 (PIG)--V 3.934828 5.264362 68 (SGG)--V 4.062178 6.582954 69 (SGU)--V 4.205089 6.244918 Total kinetic energy from orbitals= 1.872930054108D+02 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 O(17) 0.00000 0.00000 0.00000 0.00000 3 O(17) 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 3 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 3 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 O(17) 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 3 O(17) 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 Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1O2\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.1628794 6\X,1,1.,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01 \State=1-SGG\HF=-187.6623123\MP2=-188.1685474\MP3=-188.1546247\PUHF=-1 87.6623123\PMP2-0=-188.1685474\MP4SDQ=-188.1675165\CCSD=-188.1641684\C CSD(T)=-188.1852303\RMSD=9.039e-10\PG=D*H [O(C1),C*(O1.O1)]\\@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 3 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:40:04 2019.