Entering Gaussian System, Link 0=g09 Input=O2.inp Output=O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2856.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2857. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:51:26 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 r Variables: r 1.20639 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= 16 16 AtmWgt= 15.9949146 15.9949146 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 Leave Link 101 at Wed Mar 27 13:51:26 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 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.206391 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[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 8 0 0.000000 0.000000 0.603195 2 8 0 0.000000 0.000000 -0.603195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 Leave Link 202 at Wed Mar 27 13:51:26 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 44 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 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 O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.139873997233 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.139873997233 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.139873997233 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.139873997233 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 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.139873997233 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 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.139873997233 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.139873997233 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.139873997233 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.139873997233 0.1185000000D+01 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.0732783428 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 Wed Mar 27 13:51:26 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= 28 RedAO= T EigKep= 2.74D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Wed Mar 27 13:51:27 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:51:27 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -149.552084421032 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Wed Mar 27 13:51:27 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=942173. IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 LenX= 33507269 LenY= 33505928 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -149.594113563352 DIIS: error= 6.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -149.594113563352 IErMin= 1 ErrMin= 6.14D-02 ErrMax= 6.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02 IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.603 Goal= None Shift= 0.000 GapD= 0.603 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.70D-03 MaxDP=1.70D-02 OVMax= 1.54D-02 Cycle 2 Pass 1 IDiag 1: E= -149.608045587045 Delta-E= -0.013932023694 Rises=F Damp=F DIIS: error= 3.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -149.608045587045 IErMin= 2 ErrMin= 3.94D-03 ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 5.15D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 Coeff-Com: -0.754D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.724D-02 0.101D+01 Gap= 0.593 Goal= None Shift= 0.000 RMSDP=4.86D-04 MaxDP=5.25D-03 DE=-1.39D-02 OVMax= 3.02D-03 Cycle 3 Pass 1 IDiag 1: E= -149.608288519624 Delta-E= -0.000242932579 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -149.608288519624 IErMin= 3 ErrMin= 7.00D-04 ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.83D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: -0.105D-01 0.665D-01 0.944D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D-01 0.660D-01 0.944D+00 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.01D-03 DE=-2.43D-04 OVMax= 8.86D-04 Cycle 4 Pass 1 IDiag 1: E= -149.608298345547 Delta-E= -0.000009825922 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -149.608298345547 IErMin= 4 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.467D-03-0.922D-02 0.714D-01 0.938D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.466D-03-0.920D-02 0.713D-01 0.938D+00 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.70D-04 DE=-9.83D-06 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: E= -149.608298893581 Delta-E= -0.000000548034 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -149.608298893581 IErMin= 5 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 Coeff: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=6.81D-05 DE=-5.48D-07 OVMax= 6.02D-05 Cycle 6 Pass 1 IDiag 1: E= -149.608298929976 Delta-E= -0.000000036394 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -149.608298929976 IErMin= 6 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 Coeff: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=5.30D-06 DE=-3.64D-08 OVMax= 4.92D-06 Cycle 7 Pass 1 IDiag 1: E= -149.608298930152 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -149.608298930152 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 Coeff-Com: 0.114D+01 Coeff: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 Coeff: 0.114D+01 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 3.17D-07 Cycle 8 Pass 1 IDiag 1: E= -149.608298930153 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -149.608298930153 IErMin= 8 ErrMin= 2.02D-08 ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 5.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 Coeff-Com: -0.316D+00 0.129D+01 Coeff: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 Coeff: -0.316D+00 0.129D+01 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=2.94D-08 DE=-7.96D-13 OVMax= 5.00D-08 SCF Done: E(ROHF) = -149.608298930 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 1.494873862265D+02 PE=-4.111141453137D+02 EE= 8.394518181430D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 13:51:27 2019, MaxMem= 33554432 cpu: 0.2 (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 = 1.0000 = 2.0000 S= 1.0000 Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 9 NBE= 7 NFC= 0 NFV= 0 NROrb= 28 NOA= 9 NOB= 7 NVA= 19 NVB= 21 Singles contribution to E2= -0.1209767383D-01 Leave Link 801 at Wed Mar 27 13:51:28 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33370568 LASXX= 9524 LTotXX= 9524 LenRXX= 21654 LTotAB= 12130 MaxLAS= 71064 LenRXY= 0 NonZer= 31178 LenScr= 720896 LnRSAI= 71064 LnScr1= 720896 LExtra= 0 Total= 1534510 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (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= 7 LenV= 33370568 LASXX= 8114 LTotXX= 8114 LenRXX= 12733 LTotAB= 4619 MaxLAS= 55272 LenRXY= 0 NonZer= 20847 LenScr= 720896 LnRSAI= 55272 LnScr1= 720896 LExtra= 0 Total= 1509797 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1028132218D-01 E2= -0.4707222938D-01 alpha-beta T2 = 0.6714750288D-01 E2= -0.2549389815D+00 beta-beta T2 = 0.2886810638D-01 E2= -0.6850404613D-01 ANorm= 0.1054636786D+01 E2 = -0.3826129308D+00 EUMP2 = -0.14999091186100D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14999091186D+03 Leave Link 804 at Wed Mar 27 13:51:28 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=906303. 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= 406 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= 63 NAA= 36 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. MP4(R+Q)= -0.14759728D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.3000186D-02 conv= 1.00D-05. RLE energy= -0.3771745523 E3= 0.20152775D-01 EROMP3= -0.14997075909D+03 E4(SDQ)= -0.10588129D-01 ROMP4(SDQ)= -0.14998134722D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37708601 E(Corr)= -149.98538494 NORM(A)= 0.10524839D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 4.6341763D-01 conv= 1.00D-05. RLE energy= -0.3721973656 DE(Corr)= -0.35646789 E(CORR)= -149.96476682 Delta= 2.06D-02 NORM(A)= 0.10503368D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 3.4552545D-01 conv= 1.00D-05. RLE energy= -0.3716675884 DE(Corr)= -0.35982341 E(CORR)= -149.96812234 Delta=-3.36D-03 NORM(A)= 0.10499785D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 1.6177350D-01 conv= 1.00D-05. RLE energy= -0.3697216566 DE(Corr)= -0.36516732 E(CORR)= -149.97346625 Delta=-5.34D-03 NORM(A)= 0.10502280D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 1.7412066D-02 conv= 1.00D-05. RLE energy= -0.3702627111 DE(Corr)= -0.37055439 E(CORR)= -149.97885332 Delta=-5.39D-03 NORM(A)= 0.10503960D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 6.2870405D-03 conv= 1.00D-05. RLE energy= -0.3701068723 DE(Corr)= -0.36993720 E(CORR)= -149.97823613 Delta= 6.17D-04 NORM(A)= 0.10503976D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 5.1610158D-04 conv= 1.00D-05. RLE energy= -0.3701193061 DE(Corr)= -0.37012330 E(CORR)= -149.97842223 Delta=-1.86D-04 NORM(A)= 0.10504042D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 1.4576088D-04 conv= 1.00D-05. RLE energy= -0.3701208362 DE(Corr)= -0.37012076 E(CORR)= -149.97841970 Delta= 2.54D-06 NORM(A)= 0.10504050D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 3.8495511D-05 conv= 1.00D-05. RLE energy= -0.3701204876 DE(Corr)= -0.37012045 E(CORR)= -149.97841938 Delta= 3.12D-07 NORM(A)= 0.10504050D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 1.1569014D-05 conv= 1.00D-05. RLE energy= -0.3701206472 DE(Corr)= -0.37012055 E(CORR)= -149.97841948 Delta=-9.72D-08 NORM(A)= 0.10504051D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 3.3436774D-06 conv= 1.00D-05. RLE energy= -0.3701205679 DE(Corr)= -0.37012057 E(CORR)= -149.97841950 Delta=-2.01D-08 NORM(A)= 0.10504051D+01 CI/CC converged in 11 iterations to DelEn=-2.01D-08 Conv= 1.00D-07 ErrA1= 3.34D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BBBB 7 6 8 9 0.103480D+00 Largest amplitude= 1.03D-01 Time for triples= 4.91 seconds. T4(CCSD)= -0.10401308D-01 T5(CCSD)= -0.21839592D-03 CCSD(T)= -0.14998903920D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:51:51 2019, MaxMem= 33554432 cpu: 9.1 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 Alpha occ. eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 Alpha virt. eigenvalues -- 0.43269 1.06124 1.06124 1.06590 1.14310 Alpha virt. eigenvalues -- 1.17090 1.17090 1.31072 1.95067 2.36561 Alpha virt. eigenvalues -- 2.36561 2.62965 2.62965 2.94255 2.94255 Alpha virt. eigenvalues -- 3.15122 3.64568 3.64568 4.17148 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 1 1 O 1S 0.70515 0.70520 -0.15086 -0.15867 -0.05519 2 2S 0.01020 0.01045 0.33477 0.36189 0.10189 3 3S -0.00175 -0.00401 0.26621 0.45427 0.26774 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00122 -0.00128 -0.16310 0.14031 0.46328 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00056 0.00149 -0.04458 0.05329 0.24216 10 6D 0 -0.00028 0.00037 0.02634 -0.01044 -0.03153 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.70515 -0.70520 -0.15086 0.15867 -0.05519 16 2S 0.01020 -0.01045 0.33477 -0.36189 0.10189 17 3S -0.00175 0.00401 0.26621 -0.45427 0.26774 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00122 -0.00128 0.16310 0.14031 -0.46328 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ -0.00056 0.00149 0.04458 0.05329 -0.24216 24 6D 0 -0.00028 -0.00037 0.02634 0.01044 -0.03153 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 0.43269 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09855 2 2S 0.00000 0.00000 0.00000 0.00000 0.18714 3 3S 0.00000 0.00000 0.00000 0.00000 1.23244 4 4PX 0.44542 0.00000 0.00000 0.53356 0.00000 5 4PY 0.00000 0.44542 0.53356 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218 7 5PX 0.28352 0.00000 0.00000 0.39652 0.00000 8 5PY 0.00000 0.28352 0.39652 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01592 11 6D+1 -0.03313 0.00000 0.00000 0.00501 0.00000 12 6D-1 0.00000 -0.03313 0.00501 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09855 16 2S 0.00000 0.00000 0.00000 0.00000 -0.18714 17 3S 0.00000 0.00000 0.00000 0.00000 -1.23244 18 4PX 0.44542 0.00000 0.00000 -0.53356 0.00000 19 4PY 0.00000 0.44542 -0.53356 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218 21 5PX 0.28352 0.00000 0.00000 -0.39652 0.00000 22 5PY 0.00000 0.28352 -0.39652 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.01592 25 6D+1 0.03313 0.00000 0.00000 0.00501 0.00000 26 6D-1 0.00000 0.03313 0.00501 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 1.06124 1.06124 1.06590 1.14310 1.17090 1 1 O 1S 0.02129 0.00000 0.00000 0.02570 0.00000 2 2S -0.03651 0.00000 0.00000 -0.09434 0.00000 3 3S -0.98764 0.00000 0.00000 0.31057 0.00000 4 4PX 0.00000 0.00000 0.67898 0.00000 -0.63356 5 4PY 0.00000 0.67898 0.00000 0.00000 0.00000 6 4PZ -0.70021 0.00000 0.00000 -0.58771 0.00000 7 5PX 0.00000 0.00000 -0.62328 0.00000 1.05983 8 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000 9 5PZ 1.33502 0.00000 0.00000 0.81825 0.00000 10 6D 0 -0.09342 0.00000 0.00000 0.10187 0.00000 11 6D+1 0.00000 0.00000 -0.04165 0.00000 0.00959 12 6D-1 0.00000 -0.04165 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S -0.02129 0.00000 0.00000 0.02570 0.00000 16 2S 0.03651 0.00000 0.00000 -0.09434 0.00000 17 3S 0.98764 0.00000 0.00000 0.31057 0.00000 18 4PX 0.00000 0.00000 0.67898 0.00000 0.63356 19 4PY 0.00000 0.67898 0.00000 0.00000 0.00000 20 4PZ -0.70021 0.00000 0.00000 0.58771 0.00000 21 5PX 0.00000 0.00000 -0.62328 0.00000 -1.05983 22 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000 23 5PZ 1.33502 0.00000 0.00000 -0.81825 0.00000 24 6D 0 0.09342 0.00000 0.00000 0.10187 0.00000 25 6D+1 0.00000 0.00000 0.04165 0.00000 0.00959 26 6D-1 0.00000 0.04165 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 1.17090 1.31072 1.95067 2.36561 2.36561 1 1 O 1S 0.00000 -0.04345 -0.00764 0.00000 0.00000 2 2S 0.00000 1.09152 -1.39157 0.00000 0.00000 3 3S 0.00000 -0.91580 3.29974 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.09587 0.00000 5 4PY -0.63356 0.00000 0.00000 0.00000 0.09587 6 4PZ 0.00000 -0.00964 0.04536 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.02991 0.00000 8 5PY 1.05983 0.00000 0.00000 0.00000 0.02991 9 5PZ 0.00000 0.08018 -1.55510 0.00000 0.00000 10 6D 0 0.00000 0.12492 -0.00838 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.63826 0.00000 12 6D-1 0.00959 0.00000 0.00000 0.00000 0.63826 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 -0.04345 0.00764 0.00000 0.00000 16 2S 0.00000 1.09152 1.39157 0.00000 0.00000 17 3S 0.00000 -0.91580 -3.29974 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.09587 0.00000 19 4PY 0.63356 0.00000 0.00000 0.00000 0.09587 20 4PZ 0.00000 0.00964 0.04536 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.02991 0.00000 22 5PY -1.05983 0.00000 0.00000 0.00000 0.02991 23 5PZ 0.00000 -0.08018 -1.55510 0.00000 0.00000 24 6D 0 0.00000 0.12492 0.00838 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.63826 0.00000 26 6D-1 0.00959 0.00000 0.00000 0.00000 -0.63826 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 2.62965 2.62965 2.94255 2.94255 3.15122 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578 2 2S 0.00000 0.00000 0.00000 0.00000 -0.42874 3 3S 0.00000 0.00000 0.00000 0.00000 0.19112 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.34985 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30250 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.69139 0.00000 0.72395 0.00000 0.00000 14 6D-2 0.00000 0.69139 0.00000 0.72395 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42874 17 3S 0.00000 0.00000 0.00000 0.00000 0.19112 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.34985 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.30250 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.69139 0.00000 -0.72395 0.00000 0.00000 28 6D-2 0.00000 0.69139 0.00000 -0.72395 0.00000 26 27 28 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 3.64568 3.64568 4.17148 1 1 O 1S 0.00000 0.00000 -0.07399 2 2S 0.00000 0.00000 -0.34575 3 3S 0.00000 0.00000 2.08360 4 4PX 0.00778 0.00000 0.00000 5 4PY 0.00000 0.00778 0.00000 6 4PZ 0.00000 0.00000 -0.35451 7 5PX -0.27683 0.00000 0.00000 8 5PY 0.00000 -0.27683 0.00000 9 5PZ 0.00000 0.00000 -1.22218 10 6D 0 0.00000 0.00000 1.03591 11 6D+1 0.83703 0.00000 0.00000 12 6D-1 0.00000 0.83703 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.07399 16 2S 0.00000 0.00000 0.34575 17 3S 0.00000 0.00000 -2.08360 18 4PX -0.00778 0.00000 0.00000 19 4PY 0.00000 -0.00778 0.00000 20 4PZ 0.00000 0.00000 -0.35451 21 5PX 0.27683 0.00000 0.00000 22 5PY 0.00000 0.27683 0.00000 23 5PZ 0.00000 0.00000 -1.22218 24 6D 0 0.00000 0.00000 -1.03591 25 6D+1 0.83703 0.00000 0.00000 26 6D-1 0.00000 0.83703 0.00000 27 6D+2 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04553 2 2S -0.09898 0.25363 3 3S -0.13107 0.28073 0.34893 4 4PX 0.00000 0.00000 0.00000 0.48309 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48309 6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.33785 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.33785 9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000 10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01208 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01208 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000 16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000 17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.08629 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08629 20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.08528 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.08528 23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000 24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01743 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01743 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.26092 7 5PX 0.00000 0.23761 8 5PY 0.00000 0.00000 0.23761 9 5PZ 0.12693 0.00000 0.00000 0.06347 10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180 11 6D+1 0.00000 -0.00741 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00741 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434 16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937 17 3S 0.01688 0.00000 0.00000 0.02877 0.00331 18 4PX 0.00000 -0.08528 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.08528 0.00000 0.00000 20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744 21 5PX 0.00000 -0.07684 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.07684 0.00000 0.00000 23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825 24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158 25 6D+1 0.00000 0.01138 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.01138 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00112 12 6D-1 0.00000 0.00112 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107 18 4PX -0.01743 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.01743 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499 21 5PX -0.01138 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.01138 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051 25 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.25363 17 3S 0.28073 0.34893 18 4PX 0.00000 0.00000 0.48309 19 4PY 0.00000 0.00000 0.00000 0.48309 20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092 21 5PX 0.00000 0.00000 0.33785 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.33785 0.00000 23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693 24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037 25 6D+1 0.00000 0.00000 0.01208 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.01208 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.23761 22 5PY 0.00000 0.23761 23 5PZ 0.00000 0.00000 0.06347 24 6D 0 0.00000 0.00000 0.00937 0.00180 25 6D+1 0.00741 0.00000 0.00000 0.00000 0.00112 26 6D-1 0.00000 0.00741 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00112 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04553 2 2S -0.09898 0.25363 3 3S -0.13107 0.28073 0.34893 4 4PX 0.00000 0.00000 0.00000 0.19840 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19840 6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.12629 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.12629 9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000 10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01476 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01476 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000 16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000 17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.19840 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.19840 20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.12629 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.12629 23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000 24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01476 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01476 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.26092 7 5PX 0.00000 0.08039 8 5PY 0.00000 0.00000 0.08039 9 5PZ 0.12693 0.00000 0.00000 0.06347 10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180 11 6D+1 0.00000 -0.00939 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00939 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434 16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937 17 3S 0.01688 0.00000 0.00000 0.02877 0.00331 18 4PX 0.00000 0.12629 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.12629 0.00000 0.00000 20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744 21 5PX 0.00000 0.08039 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.08039 0.00000 0.00000 23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825 24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158 25 6D+1 0.00000 0.00939 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00939 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00110 12 6D-1 0.00000 0.00110 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107 18 4PX -0.01476 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.01476 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499 21 5PX -0.00939 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00939 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051 25 6D+1 -0.00110 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00110 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.25363 17 3S 0.28073 0.34893 18 4PX 0.00000 0.00000 0.19840 19 4PY 0.00000 0.00000 0.00000 0.19840 20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092 21 5PX 0.00000 0.00000 0.12629 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.12629 0.00000 23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693 24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037 25 6D+1 0.00000 0.00000 0.01476 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.01476 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.08039 22 5PY 0.00000 0.08039 23 5PZ 0.00000 0.00000 0.06347 24 6D 0 0.00000 0.00000 0.00937 0.00180 25 6D+1 0.00939 0.00000 0.00000 0.00000 0.00110 26 6D-1 0.00000 0.00939 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00110 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.09105 2 2S -0.04458 0.50726 3 3S -0.04819 0.44480 0.69786 4 4PX 0.00000 0.00000 0.00000 0.68148 5 4PY 0.00000 0.00000 0.00000 0.00000 0.68148 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.23266 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23266 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00001 0.00152 0.00000 0.00000 16 2S 0.00001 -0.00143 -0.02306 0.00000 0.00000 17 3S 0.00152 -0.02306 -0.05819 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00454 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00454 20 4PZ -0.00044 0.01549 -0.00655 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00647 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00647 23 5PZ -0.00023 0.00892 -0.03401 0.00000 0.00000 24 6D 0 -0.00019 0.00349 0.00080 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00333 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00333 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.52184 7 5PX 0.00000 0.31800 8 5PY 0.00000 0.00000 0.31800 9 5PZ 0.12725 0.00000 0.00000 0.12694 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00359 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S -0.00044 0.00000 0.00000 -0.00023 -0.00019 16 2S 0.01549 0.00000 0.00000 0.00892 0.00349 17 3S -0.00655 0.00000 0.00000 -0.03401 0.00080 18 4PX 0.00000 0.00647 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00647 0.00000 0.00000 20 4PZ 0.08562 0.00000 0.00000 0.04620 0.00843 21 5PX 0.00000 0.00173 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00173 0.00000 0.00000 23 5PZ 0.04620 0.00000 0.00000 0.02435 0.00049 24 6D 0 0.00843 0.00000 0.00000 0.00049 0.00079 25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00329 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00222 12 6D-1 0.00000 0.00222 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09105 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04458 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04819 18 4PX 0.00333 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00333 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00329 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00329 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00051 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00051 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.50726 17 3S 0.44480 0.69786 18 4PX 0.00000 0.00000 0.68148 19 4PY 0.00000 0.00000 0.00000 0.68148 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52184 21 5PX 0.00000 0.00000 0.23266 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.23266 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.12725 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.31800 22 5PY 0.00000 0.31800 23 5PZ 0.00000 0.00000 0.12694 24 6D 0 0.00000 0.00000 0.00000 0.00359 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00222 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00222 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99895 0.99948 0.99948 0.00000 2 2S 0.91091 0.45546 0.45546 0.00000 3 3S 0.97499 0.48750 0.48750 0.00000 4 4PX 0.92848 0.63728 0.29120 0.34608 5 4PY 0.92848 0.63728 0.29120 0.34608 6 4PZ 0.79784 0.39892 0.39892 0.00000 7 5PX 0.56216 0.35773 0.20442 0.15331 8 5PY 0.56216 0.35773 0.20442 0.15331 9 5PZ 0.29991 0.14995 0.14995 0.00000 10 6D 0 0.01739 0.00870 0.00870 0.00000 11 6D+1 0.00936 0.00498 0.00437 0.00061 12 6D-1 0.00936 0.00498 0.00437 0.00061 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 1.99895 0.99948 0.99948 0.00000 16 2S 0.91091 0.45546 0.45546 0.00000 17 3S 0.97499 0.48750 0.48750 0.00000 18 4PX 0.92848 0.63728 0.29120 0.34608 19 4PY 0.92848 0.63728 0.29120 0.34608 20 4PZ 0.79784 0.39892 0.39892 0.00000 21 5PX 0.56216 0.35773 0.20442 0.15331 22 5PY 0.56216 0.35773 0.20442 0.15331 23 5PZ 0.29991 0.14995 0.14995 0.00000 24 6D 0 0.01739 0.00870 0.00870 0.00000 25 6D+1 0.00936 0.00498 0.00437 0.00061 26 6D-1 0.00936 0.00498 0.00437 0.00061 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.841176 0.158824 2 O 0.158824 7.841176 Atomic-Atomic Spin Densities. 1 2 1 O 1.308093 -0.308093 2 O -0.308093 1.308093 Mulliken charges and spin densities: 1 2 1 O 0.000000 1.000000 2 O 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 1.000000 2 O 0.000000 1.000000 Electronic spatial extent (au): = 43.2286 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= -9.8591 YY= -9.8591 ZZ= -10.4638 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2016 YY= 0.2016 ZZ= -0.4031 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= -6.4370 YYYY= -6.4370 ZZZZ= -27.6700 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1457 XXZZ= -5.8868 YYZZ= -5.8868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.807327834277D+01 E-N=-4.111141453066D+02 KE= 1.494873862265D+02 Symmetry AG KE= 6.960437708689D+01 Symmetry B1G KE= 1.128953070779D-34 Symmetry B2G KE= 3.010041336882D+00 Symmetry B3G KE= 3.010041336882D+00 Symmetry AU KE= 2.665966052776D-34 Symmetry B1U KE= 6.504037273167D+01 Symmetry B2U KE= 4.411276867077D+00 Symmetry B3U KE= 4.411276867077D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -20.747809 29.212930 2 (SGU)--O -20.747227 29.215782 3 (SGG)--O -1.709652 2.893168 4 (SGU)--O -1.187977 3.304404 5 (SGG)--O -0.819472 2.696090 6 (PIU)--O -0.819472 2.205638 7 (PIU)--O -0.763504 2.205638 8 (PIG)--O -0.528107 3.010041 9 (PIG)--O -0.528107 3.010041 10 (SGU)--V 0.432687 3.285134 11 (SGU)--V 1.061244 4.051624 12 (PIU)--V 1.061244 3.589593 13 (PIU)--V 1.065901 3.589593 14 (SGG)--V 1.143097 2.977435 15 (PIG)--V 1.170904 3.255179 16 (PIG)--V 1.170904 3.255179 17 (SGG)--V 1.310724 3.716559 18 (SGU)--V 1.950672 4.031173 19 (PIU)--V 2.365614 3.812913 20 (PIU)--V 2.365614 3.812913 21 (DLTG)--V 2.629646 3.987065 22 (DLTG)--V 2.629646 3.987065 23 (DLTU)--V 2.942547 4.323403 24 (DLTU)--V 2.942547 4.323403 25 (SGG)--V 3.151217 5.242794 26 (PIG)--V 3.645679 5.088533 27 (PIG)--V 3.645679 5.088533 28 (SGU)--V 4.171476 6.158103 Total kinetic energy from orbitals= 1.555074689002D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.062607 1.062607 -2.125213 2 Atom 1.062607 1.062607 -2.125213 -------------------------------------------------------- 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 -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 1 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 2 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:51:52 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O2(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ 0,3\O\O,1,1.20639068\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-149.608 2989\MP2=-149.9909119\MP3=-149.9707591\PUHF=-149.6082989\PMP2-0=-149.9 909119\MP4SDQ=-149.9813472\CCSD=-149.9784195\CCSD(T)=-149.9890392\RMSD =3.851e-09\PG=D*H [C*(O1.O1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:51:52 2019.