Entering Gaussian System, Link 0=g09 Input=S.inp Output=S.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2343.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2344. 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 12:45:11 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 32 AtmWgt= 31.9720718 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 16.0000000 Leave Link 101 at Wed Mar 27 12:45:11 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 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry S(3) Framework group OH[O(S)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 12:45:11 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: 10 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.4790000000D+00 0.1000000000D+01 There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 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 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 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. 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 Leave Link 302 at Wed Mar 27 12:45:11 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 12:45:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -396.991489102588 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) Leave Link 401 at Wed Mar 27 12:45:12 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=876837. IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 LenX= 33527168 LenY= 33526286 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -397.486200998649 DIIS: error= 5.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02 ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.787 Goal= None Shift= 0.000 GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: 0.987D-02 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.961D-02 0.990D+00 Gap= 0.789 Goal= None Shift= 0.000 RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04 ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: -0.603D-02 0.156D+00 0.850D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.599D-02 0.155D+00 0.851D+00 Gap= 0.789 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01 Gap= 0.789 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01 Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01 Gap= 0.789 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01 Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01 Gap= 0.789 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08 ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01 Coeff-Com: 0.105D+01 Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01 Coeff: 0.105D+01 Gap= 0.789 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.82D-06 Largest core mixing into a valence orbital is 5.42D-06 Largest valence mixing into a core orbital is 7.44D-06 Largest core mixing into a valence orbital is 5.92D-06 Range of M.O.s used for correlation: 2 18 NBasis= 18 NAE= 9 NBE= 7 NFC= 1 NFV= 0 NROrb= 17 NOA= 8 NOB= 6 NVA= 9 NVB= 11 Singles contribution to E2= -0.2704115865D-02 Leave Link 801 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 8 LenV= 33373813 LASXX= 1510 LTotXX= 1510 LenRXX= 1510 LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840 NonZer= 29104 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 748246 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 2 MOrb= 6 LenV= 33373813 LASXX= 1326 LTotXX= 1326 LenRXX= 19380 LTotAB= 567 MaxLAS= 19380 LenRXY= 567 NonZer= 21828 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 740843 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.7515241990D-02 E2= -0.1893479506D-01 alpha-beta T2 = 0.2799239960D-01 E2= -0.6911113019D-01 beta-beta T2 = 0.1303212441D-02 E2= -0.3807461653D-02 ANorm= 0.1019034453D+01 E2 = -0.9455750277D-01 EUMP2 = -0.39758739711282D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758739711D+03 Leave Link 804 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500. 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= 171 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= 140 NAB= 48 NAA= 28 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. MP4(R+Q)= 0.17064179D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3834265D-02 conv= 1.00D-05. RLE energy= -0.0928796699 E3= -0.15377336D-01 EROMP3= -0.39760277445D+03 E4(SDQ)= -0.18215519D-02 ROMP4(SDQ)= -0.39760459600D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.92848202E-01 E(Corr)= -397.58568781 NORM(A)= 0.10183065D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.3429386D-01 conv= 1.00D-05. RLE energy= -0.0944570322 DE(Corr)= -0.10794983 E(CORR)= -397.60078944 Delta=-1.51D-02 NORM(A)= 0.10189712D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.2315185D-01 conv= 1.00D-05. RLE energy= -0.0510455800 DE(Corr)= -0.10824977 E(CORR)= -397.60108938 Delta=-3.00D-04 NORM(A)= 0.10075967D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 4.2380193D-01 conv= 1.00D-05. RLE energy= -0.1070348620 DE(Corr)= -0.98889111E-01 E(CORR)= -397.59172872 Delta= 9.36D-03 NORM(A)= 0.10249912D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 3.4146274D-02 conv= 1.00D-05. RLE energy= -0.1142749306 DE(Corr)= -0.11086721 E(CORR)= -397.60370682 Delta=-1.20D-02 NORM(A)= 0.10289961D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.7460632D-02 conv= 1.00D-05. RLE energy= -0.1117891046 DE(Corr)= -0.11231252 E(CORR)= -397.60515213 Delta=-1.45D-03 NORM(A)= 0.10275721D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 2.8371640D-04 conv= 1.00D-05. RLE energy= -0.1118288409 DE(Corr)= -0.11181601 E(CORR)= -397.60465562 Delta= 4.97D-04 NORM(A)= 0.10275963D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 4.9058480D-05 conv= 1.00D-05. RLE energy= -0.1118284800 DE(Corr)= -0.11182534 E(CORR)= -397.60466495 Delta=-9.33D-06 NORM(A)= 0.10275962D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 3.3873679D-05 conv= 1.00D-05. RLE energy= -0.1118242231 DE(Corr)= -0.11182525 E(CORR)= -397.60466486 Delta= 9.00D-08 NORM(A)= 0.10275936D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.6408299D-06 conv= 1.00D-05. RLE energy= -0.1118242276 DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta= 1.03D-06 NORM(A)= 0.10275936D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 2.6415406D-07 conv= 1.00D-05. RLE energy= -0.1118242321 DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta=-5.20D-09 NORM(A)= 0.10275936D+01 CI/CC converged in 11 iterations to DelEn=-5.20D-09 Conv= 1.00D-07 ErrA1= 2.64D-07 Conv= 1.00D-05 Largest amplitude= 5.30D-02 Time for triples= 4.15 seconds. T4(CCSD)= -0.13148974D-02 T5(CCSD)= -0.22821262D-04 CCSD(T)= -0.39760600156D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 12:45:35 2019, MaxMem= 33554432 cpu: 11.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959 Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823 Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959 1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000 2 2S -0.00450 1.03533 0.00000 0.00000 0.00000 3 3S 0.00070 0.03237 0.00000 0.00000 0.00000 4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613 7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168 10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065 13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 14 8D 0 -0.00001 -0.00013 0.00000 0.00000 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 6 7 8 9 10 (A1G)--O O O O (T2G)--V Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433 1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104 2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373 3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636 4 4S 0.55699 0.00000 0.00000 0.00000 1.89090 5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000 6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000 7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000 9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000 10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000 12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000 13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000 14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680 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 11 12 13 14 15 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX -0.30266 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000 8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000 11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -1.17508 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 1.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 16 17 18 (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.77194 0.77194 0.78637 1 1 S 1S 0.00000 0.00000 0.00166 2 2S 0.00000 0.00000 0.00423 3 3S 0.00000 0.00000 0.02985 4 4S 0.00000 0.00000 -0.03303 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.99986 15 8D+1 0.00000 1.00000 0.00000 16 8D-1 1.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08462 2 2S -0.31312 1.16015 3 3S 0.03328 -0.12065 0.27045 4 4S 0.04681 -0.17544 0.28879 0.31034 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.15258 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13703 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00021 -0.00080 0.00117 0.00126 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 6 7 8 9 10 6 5PY 1.06140 7 5PZ 0.00000 1.05811 8 6PX 0.00000 0.00000 0.39025 9 6PY -0.15258 0.00000 0.00000 0.39025 10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055 11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000 12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000 13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 7PX 0.26911 12 7PY 0.00000 0.26911 13 7PZ 0.00000 0.00000 0.30268 14 8D 0 0.00000 0.00000 0.00000 0.00001 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 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08462 2 2S -0.31312 1.16015 3 3S 0.03328 -0.12065 0.27045 4 4S 0.04681 -0.17544 0.28879 0.31034 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01163 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00021 -0.00080 0.00117 0.00126 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 6 7 8 9 10 6 5PY 0.99227 7 5PZ 0.00000 1.05811 8 6PX 0.00000 0.00000 0.00014 9 6PY 0.01163 0.00000 0.00000 0.00014 10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055 11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000 13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.30268 14 8D 0 0.00000 0.00000 0.00000 0.00001 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 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.16924 2 2S -0.17018 2.32029 3 3S -0.00305 -0.04137 0.54089 4 4S 0.00406 -0.10421 0.48919 0.62067 5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04673 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01229 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 5PY 2.05367 7 5PZ 0.00000 2.11623 8 6PX 0.00000 0.00000 0.39039 9 6PY -0.04673 0.00000 0.00000 0.39039 10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110 11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000 12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000 13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 7PX 0.26911 12 7PY 0.00000 0.26911 13 7PZ 0.00000 0.00000 0.60536 14 8D 0 0.00000 0.00000 0.00000 0.00001 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 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00007 1.00004 1.00004 0.00000 2 2S 2.00453 1.00227 1.00227 0.00000 3 3S 0.98566 0.49283 0.49283 0.00000 4 4S 1.00972 0.50486 0.50486 0.00000 5 5PX 1.99465 0.99858 0.99607 0.00250 6 5PY 1.99465 0.99858 0.99607 0.00250 7 5PZ 1.99788 0.99894 0.99894 0.00000 8 6PX 0.54610 0.54211 0.00399 0.53812 9 6PY 0.54610 0.54211 0.00399 0.53812 10 6PZ 1.01459 0.50729 0.50729 0.00000 11 7PX 0.45925 0.45931 -0.00006 0.45937 12 7PY 0.45925 0.45931 -0.00006 0.45937 13 7PZ 0.98753 0.49377 0.49377 0.00000 14 8D 0 0.00001 0.00001 0.00001 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 S 16.000000 Atomic-Atomic Spin Densities. 1 1 S 2.000000 Mulliken charges and spin densities: 1 2 1 S 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 2.000000 Electronic spatial extent (au): = 28.7621 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= -11.9403 YY= -11.9403 ZZ= -14.8054 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9550 YY= 0.9550 ZZ= -1.9100 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= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02 Symmetry AG KE= 2.847376377888D+02 Symmetry B1G KE= 1.608954255529D-54 Symmetry B2G KE= 9.622882001129D-38 Symmetry B3G KE= 9.622882001128D-38 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.871427061647D+01 Symmetry B2U KE= 3.702183989956D+01 Symmetry B3U KE= 3.702183989956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -92.008779 121.179673 2 (A1G)--O -9.008833 18.723722 3 (T1U)--O -6.701161 17.610602 4 (T1U)--O -6.701161 17.579588 5 (T1U)--O -6.679589 17.579588 6 (A1G)--O -0.981910 2.465424 7 O -0.476533 1.746533 8 O -0.476533 1.862664 9 O -0.419216 1.862664 10 (T2G)--V 0.624327 2.856821 11 V 0.636294 2.722838 12 V 0.636294 2.722838 13 V 0.677209 2.807954 14 (T2G)--V 0.728229 1.676500 15 (T2G)--V 0.728229 1.676500 16 (T2G)--V 0.771941 1.676500 17 (T2G)--V 0.771941 1.676500 18 (T2G)--V 0.786368 1.676643 Total kinetic energy from orbitals= 4.012209157553D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.989381 1.989381 -3.978762 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000 1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000 Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 12:45:35 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\S1(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ 0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4928396\MP2=-397.5873971\MP3=- 397.6027744\PUHF=-397.4928396\PMP2-0=-397.5873971\MP4SDQ=-397.604596\C CSD=-397.6046638\CCSD(T)=-397.6060016\RMSD=4.900e-09\PG=OH [O(S1)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 12:45:35 2019.