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/41746/Gau-2437.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2438. 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-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=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 12:58:53 2019, MaxMem= 0 cpu: 0.0 (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 12:58:53 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 12:58:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3741000000D+06 0.5425113228D-04 0.5605000000D+05 0.4211790315D-03 0.1276000000D+05 0.2208660086D-02 0.3615000000D+04 0.9199598750D-02 0.1183000000D+04 0.3213735190D-01 0.4288000000D+03 0.9474510879D-01 0.1678000000D+03 0.2238325198D+00 0.6947000000D+02 0.3748153925D+00 0.2984000000D+02 0.3296923919D+00 0.1272000000D+02 0.8466651172D-01 0.5244000000D+01 -0.1203631365D-02 Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3615000000D+04 -0.6417861173D-05 0.1183000000D+04 -0.1906784738D-03 0.4288000000D+03 -0.1488973130D-02 0.1678000000D+03 -0.1015373592D-01 0.6947000000D+02 -0.4321086128D-01 0.2984000000D+02 -0.1051992395D+00 0.1272000000D+02 0.3204684289D-01 0.5244000000D+01 0.5225213045D+00 0.2219000000D+01 0.5465588535D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1183000000D+04 0.4301058736D-05 0.1678000000D+03 0.2119665796D-03 0.6947000000D+02 0.8527390273D-03 0.2984000000D+02 0.4419341710D-02 0.1272000000D+02 -0.1086181378D-02 0.5244000000D+01 -0.7362011711D-01 0.2219000000D+01 -0.3499851706D+00 0.3490000000D+00 0.1160022394D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.7767000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1322000000D+00 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.5744000000D+03 0.2495012134D-02 0.1358000000D+03 0.1985550782D-01 0.4319000000D+02 0.9117959218D-01 0.1587000000D+02 0.2622309055D+00 0.6208000000D+01 0.4468316811D+00 0.2483000000D+01 0.3655010168D+00 Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1358000000D+03 -0.7091748681D-05 0.4319000000D+02 -0.1065836619D-02 0.1587000000D+02 -0.5910788532D-02 0.6208000000D+01 -0.2268816359D-01 0.2483000000D+01 -0.1079400613D-01 0.3229000000D+00 0.1005933734D+01 Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.8688000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1098000000D+00 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2690000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.8190000000D+00 0.1000000000D+01 Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.5570000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 94 primitive gaussians, 39 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 12:58:54 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= 34 RedAO= T EigKep= 7.64D-02 NBF= 9 2 2 2 1 6 6 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 Leave Link 302 at Wed Mar 27 12:58:54 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 12:58:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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= -397.008332243365 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Wed Mar 27 12:58:54 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=2178331. IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 LenX= 33477488 LenY= 33475526 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= 595 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= -397.487210230317 DIIS: error= 8.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -397.487210230317 IErMin= 1 ErrMin= 8.50D-02 ErrMax= 8.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02 IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.572 Goal= None Shift= 0.000 GapD= 0.572 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.67D-03 MaxDP=7.68D-02 OVMax= 4.84D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503201186800 Delta-E= -0.015990956483 Rises=F Damp=F DIIS: error= 4.76D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -397.503201186800 IErMin= 2 ErrMin= 4.76D-03 ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 8.74D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 Coeff-Com: 0.340D-01 0.966D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.324D-01 0.968D+00 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=7.50D-04 MaxDP=8.61D-03 DE=-1.60D-02 OVMax= 1.05D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503581222375 Delta-E= -0.000380035575 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -397.503581222375 IErMin= 3 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 7.06D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: -0.638D-02 0.159D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.629D-02 0.157D+00 0.849D+00 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=3.95D-03 DE=-3.80D-04 OVMax= 3.90D-03 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503611917876 Delta-E= -0.000030695500 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -397.503611917876 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 4.35D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.237D-03-0.178D-01 0.674D-03 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.236D-03-0.178D-01 0.673D-03 0.102D+01 Gap= 0.563 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.72D-04 DE=-3.07D-05 OVMax= 2.79D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503612296978 Delta-E= -0.000000379102 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -397.503612296978 IErMin= 5 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01 Coeff: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01 Gap= 0.563 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=5.75D-05 DE=-3.79D-07 OVMax= 6.94D-05 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503612307487 Delta-E= -0.000000010509 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -397.503612307487 IErMin= 6 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01 Coeff: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01 Gap= 0.563 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=1.31D-05 DE=-1.05D-08 OVMax= 1.23D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503612307755 Delta-E= -0.000000000268 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -397.503612307755 IErMin= 7 ErrMin= 2.69D-07 ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00 Coeff-Com: 0.126D+01 Coeff: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00 Coeff: 0.126D+01 Gap= 0.563 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.97D-06 DE=-2.68D-10 OVMax= 1.56D-06 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503612307760 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -397.503612307760 IErMin= 8 ErrMin= 1.37D-08 ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-15 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01 Coeff-Com: -0.160D+00 0.113D+01 Coeff: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01 Coeff: -0.160D+00 0.113D+01 Gap= 0.563 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=5.18D-08 DE=-4.72D-12 OVMax= 3.26D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -397.503612308 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.975062913552D+02 PE=-9.469056942074D+02 EE= 1.518957905444D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 12:58:55 2019, MaxMem= 33554432 cpu: 0.5 (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= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 1.04D-05 Largest core mixing into a valence orbital is 5.40D-06 Largest valence mixing into a core orbital is 1.10D-05 Largest core mixing into a valence orbital is 5.90D-06 Range of M.O.s used for correlation: 2 34 NBasis= 34 NAE= 9 NBE= 7 NFC= 1 NFV= 0 NROrb= 33 NOA= 8 NOB= 6 NVA= 25 NVB= 27 Singles contribution to E2= -0.3609151590D-02 Leave Link 801 at Wed Mar 27 12:58:56 2019, MaxMem= 33554432 cpu: 0.4 (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= 33295530 LASXX= 14810 LTotXX= 14810 LenRXX= 14810 LTotAB= 17788 MaxLAS= 205920 LenRXY= 205920 NonZer= 228888 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 941626 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= 33295530 LASXX= 11807 LTotXX= 11807 LenRXX= 154440 LTotAB= 7934 MaxLAS= 154440 LenRXY= 7934 NonZer= 171666 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 883270 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 = 0.1058681199D-01 E2= -0.2882516720D-01 alpha-beta T2 = 0.3956041115D-01 E2= -0.1154036625D+00 beta-beta T2 = 0.1932108259D-02 E2= -0.8622373598D-02 ANorm= 0.1026863622D+01 E2 = -0.1564603549D+00 EUMP2 = -0.39766007266266D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.39750361231D+03 E(PMP2)= -0.39766007266D+03 Leave Link 804 at Wed Mar 27 12:58:57 2019, MaxMem= 33554432 cpu: 1.1 (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=2123824. 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= 595 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)= 0.22521194D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7206377D-02 conv= 1.00D-05. RLE energy= -0.1529651730 E3= -0.19005432D-01 EROMP3= -0.39767907809D+03 E4(SDQ)= -0.14769707D-02 ROMP4(SDQ)= -0.39768055507D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15288304 E(Corr)= -397.65649535 NORM(A)= 0.10252619D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.6673191D-01 conv= 1.00D-05. RLE energy= -0.1562493185 DE(Corr)= -0.17144548 E(CORR)= -397.67505779 Delta=-1.86D-02 NORM(A)= 0.10266676D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.4347071D-01 conv= 1.00D-05. RLE energy= -0.1839461731 DE(Corr)= -0.17212368 E(CORR)= -397.67573598 Delta=-6.78D-04 NORM(A)= 0.10412529D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 5.2843367D-02 conv= 1.00D-05. RLE energy= -0.1743846037 DE(Corr)= -0.17789175 E(CORR)= -397.68150406 Delta=-5.77D-03 NORM(A)= 0.10358441D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.5105695D-02 conv= 1.00D-05. RLE energy= -0.1763600696 DE(Corr)= -0.17605818 E(CORR)= -397.67967049 Delta= 1.83D-03 NORM(A)= 0.10370026D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.2677815D-03 conv= 1.00D-05. RLE energy= -0.1765048632 DE(Corr)= -0.17647875 E(CORR)= -397.68009106 Delta=-4.21D-04 NORM(A)= 0.10370867D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.4271317D-04 conv= 1.00D-05. RLE energy= -0.1765113509 DE(Corr)= -0.17650969 E(CORR)= -397.68012200 Delta=-3.09D-05 NORM(A)= 0.10370904D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 4.6171064D-05 conv= 1.00D-05. RLE energy= -0.1765107314 DE(Corr)= -0.17651086 E(CORR)= -397.68012316 Delta=-1.17D-06 NORM(A)= 0.10370902D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.3994425D-05 conv= 1.00D-05. RLE energy= -0.1765108869 DE(Corr)= -0.17651085 E(CORR)= -397.68012316 Delta= 5.99D-09 NORM(A)= 0.10370903D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 2.8846373D-06 conv= 1.00D-05. RLE energy= -0.1765108788 DE(Corr)= -0.17651088 E(CORR)= -397.68012319 Delta=-2.94D-08 NORM(A)= 0.10370903D+01 CI/CC converged in 10 iterations to DelEn=-2.94D-08 Conv= 1.00D-07 ErrA1= 2.88D-06 Conv= 1.00D-05 Largest amplitude= 5.91D-02 Time for triples= 24.58 seconds. T4(CCSD)= -0.54164447D-02 T5(CCSD)= -0.30105113D-04 CCSD(T)= -0.39768556974D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:00:12 2019, MaxMem= 33554432 cpu: 28.0 (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 (?A) (?A) (?A) (?B) (T2G) (?B) (T2G) (T2G) (?B) (T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334 Alpha occ. eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245 Alpha virt. eigenvalues -- 0.39606 0.39606 0.42605 0.46316 0.46589 Alpha virt. eigenvalues -- 0.46589 0.50236 0.50236 0.51222 1.75422 Alpha virt. eigenvalues -- 1.75422 1.79048 1.79048 1.80229 1.85125 Alpha virt. eigenvalues -- 1.85125 1.88357 1.88357 1.90235 1.90235 Alpha virt. eigenvalues -- 1.90836 2.19662 2.19662 2.24103 3.61910 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334 1 1 S 1S 0.99925 -0.27691 0.00000 0.00000 0.00000 2 2S 0.00316 0.98702 0.00000 0.00000 0.00000 3 3S 0.00027 -0.00812 0.00000 0.00000 0.00000 4 4S -0.00062 0.06882 0.00000 0.00000 0.00000 5 5S -0.00008 0.00213 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.97056 7 6PY 0.00000 0.00000 0.97234 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.97056 0.00000 9 7PX 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0.00000 0.12134 0.00000 -0.61909 27 11D-2 0.13916 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T2G)--V (T2G)--V V V V Eigenvalues -- 1.79048 1.79048 1.80229 1.85125 1.85125 1 1 S 1S 0.00000 0.00000 -0.00128 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00885 0.00000 0.00000 3 3S 0.00000 0.00000 -0.03544 0.00000 0.00000 4 4S 0.00000 0.00000 0.00804 0.00000 0.00000 5 5S 0.00000 0.00000 0.03212 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 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0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.25000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A2U)--V V V V V Eigenvalues -- 1.88357 1.88357 1.90235 1.90235 1.90836 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.01591 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.01669 8 6PZ 0.00000 0.00000 0.01591 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.02052 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.03007 11 7PZ 0.00000 0.00000 0.02052 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.03807 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04346 14 8PZ 0.00000 0.00000 -0.03807 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -0.01046 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00981 17 9PZ 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0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00004 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00008 29 12F+1 0.00000 0.00000 0.00000 0.00001 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00005 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 12F+2 0.00013 32 12F-2 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00019 34 12F-3 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.91966 0.95983 0.95983 0.00000 3 3S 1.18339 0.59170 0.59170 0.00000 4 4S 0.19118 0.09559 0.09559 0.00000 5 5S 0.70575 0.35288 0.35288 0.00000 6 6PX 1.94809 0.97887 0.96922 0.00965 7 6PY 1.95968 0.97984 0.97984 0.00000 8 6PZ 1.94809 0.97887 0.96922 0.00965 9 7PX 0.56326 0.56435 -0.00109 0.56544 10 7PY 1.03167 0.51583 0.51583 0.00000 11 7PZ 0.56326 0.56435 -0.00109 0.56544 12 8PX 0.21243 0.18071 0.03172 0.14900 13 8PY 0.35120 0.17560 0.17560 0.00000 14 8PZ 0.21243 0.18071 0.03172 0.14900 15 9PX 0.27601 0.27586 0.00015 0.27571 16 9PY 0.65733 0.32866 0.32866 0.00000 17 9PZ 0.27601 0.27586 0.00015 0.27571 18 10D 0 0.00001 0.00001 0.00001 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00004 0.00002 0.00002 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00008 0.00008 0.00000 0.00008 29 12F+1 0.00001 0.00001 0.00000 0.00001 30 12F-1 0.00005 0.00002 0.00002 0.00000 31 12F+2 0.00013 0.00013 0.00000 0.00013 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00019 0.00019 0.00000 0.00019 34 12F-3 0.00008 0.00004 0.00004 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): = 29.0529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0639 YY= -14.9494 ZZ= -12.0639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9619 YY= -1.9237 ZZ= 0.9619 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= -14.7629 YYYY= -22.0324 ZZZZ= -14.7629 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.1314 XXZZ= -4.9210 YYZZ= -6.1314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.469056940895D+02 KE= 3.975062913552D+02 Symmetry AG KE= 2.847428154035D+02 Symmetry B1G KE= 2.875465711354D-37 Symmetry B2G KE=-1.279400797746D-54 Symmetry B3G KE= 2.875465711354D-37 Symmetry AU KE= 4.812441754763D-36 Symmetry B1U KE= 3.700618917672D+01 Symmetry B2U KE= 3.875109759826D+01 Symmetry B3U KE= 3.700618917672D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -92.011379 121.181704 2 (A1G)--O -9.011736 18.722406 3 (T1U)--O -6.703287 17.626378 4 (T1U)--O -6.703287 17.576114 5 (T1U)--O -6.683344 17.576114 6 (A1G)--O -0.984106 2.467298 7 O -0.479742 1.749171 8 O -0.479742 1.853961 9 O -0.422453 1.853961 10 V 0.396059 1.136057 11 V 0.396059 1.136057 12 V 0.426049 1.227653 13 V 0.463162 1.915021 14 (T2G)--V 0.465891 1.051803 15 V 0.465891 1.051803 16 (T2G)--V 0.502362 1.050761 17 (T2G)--V 0.502362 1.050761 18 V 0.512219 1.056052 19 (T2G)--V 1.754217 3.294101 20 V 1.754217 3.294101 21 (T2G)--V 1.790481 3.295143 22 (T2G)--V 1.790481 3.295143 23 V 1.802293 3.294627 24 V 1.851247 2.506500 25 V 1.851247 2.506500 26 (A2U)--V 1.883566 2.506500 27 V 1.883566 2.506500 28 V 1.902353 2.509848 29 V 1.902353 2.509848 30 V 1.908363 2.510238 31 V 2.196616 7.659032 32 V 2.196616 7.659032 33 V 2.241031 7.621571 34 (A1G)--V 3.619103 11.658469 Total kinetic energy from orbitals= 4.012142127782D+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 1.979029 -3.958058 1.979029 -------------------------------------------------------- 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 -3.9581 -162.277 -57.904 -54.130 0.0000 1.0000 0.0000 1 S(33) Bbb 1.9790 81.138 28.952 27.065 0.0000 0.0000 1.0000 Bcc 1.9790 81.138 28.952 27.065 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:00:13 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\S1(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ 0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5036123\MP2=-397.6600727\MP3=- 397.6790781\PUHF=-397.5036123\PMP2-0=-397.6600727\MP4SDQ=-397.6805551\ CCSD=-397.6801232\CCSD(T)=-397.6855697\RMSD=3.231e-09\PG=OH [O(S1)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 31.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:00:13 2019.