Entering Gaussian System, Link 0=g09 Input=Cl.inp Output=Cl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1745.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1746. 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) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 11:20:42 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl 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= 35 AtmWgt= 34.9688527 NucSpn= 3 AtZEff= 0.0000000 NQMom= -8.1650000 NMagM= 0.8218740 AtZNuc= 17.0000000 Leave Link 101 at Wed Mar 27 11:20:43 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 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(2) Framework group OH[O(Cl)] 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 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 11:20:43 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 Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.9768000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1625000000D+00 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.7060000000D+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 8 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 11:20:43 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= 7.50D-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 11:20:43 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 11:20:43 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+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= -458.971771620699 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) (EG) (T2G) (EG) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Wed Mar 27 11:20:44 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= -459.459679453695 DIIS: error= 9.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -459.459679453695 IErMin= 1 ErrMin= 9.50D-02 ErrMax= 9.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 5.05D-02 WtEn= 9.50D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.672 Goal= None Shift= 0.000 GapD= 0.672 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.77D-03 MaxDP=9.30D-02 OVMax= 5.93D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479381442988 Delta-E= -0.019701989293 Rises=F Damp=F DIIS: error= 4.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -459.479381442988 IErMin= 2 ErrMin= 4.82D-03 ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 Coeff-Com: 0.219D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.209D-01 0.979D+00 Gap= 0.659 Goal= None Shift= 0.000 RMSDP=7.63D-04 MaxDP=1.18D-02 DE=-1.97D-02 OVMax= 1.31D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479803880174 Delta-E= -0.000422437186 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -459.479803880174 IErMin= 3 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.818D-02 0.143D+00 0.865D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.805D-02 0.141D+00 0.867D+00 Gap= 0.663 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.46D-03 DE=-4.22D-04 OVMax= 3.58D-03 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479836034971 Delta-E= -0.000032154797 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -459.479836034971 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 4.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.219D-03-0.223D-01 0.183D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-03-0.223D-01 0.182D-01 0.100D+01 Gap= 0.662 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=5.10D-04 DE=-3.22D-05 OVMax= 4.49D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479836506636 Delta-E= -0.000000471665 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -459.479836506636 IErMin= 5 ErrMin= 9.98D-06 ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01 Coeff: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01 Gap= 0.662 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=3.57D-05 DE=-4.72D-07 OVMax= 2.94D-05 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479836512111 Delta-E= -0.000000005475 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -459.479836512111 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01 Coeff: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01 Gap= 0.662 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=6.13D-06 DE=-5.48D-09 OVMax= 7.21D-06 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479836512223 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -459.479836512223 IErMin= 7 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 9.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01 Coeff-Com: 0.108D+01 Coeff: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01 Coeff: 0.108D+01 Gap= 0.662 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.95D-07 DE=-1.12D-10 OVMax= 1.46D-07 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.479836512222 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.62D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -459.479836512223 IErMin= 8 ErrMin= 4.62D-09 ErrMax= 4.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-16 BMatP= 2.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01 Coeff-Com: -0.152D+00 0.114D+01 Coeff: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01 Coeff: -0.152D+00 0.114D+01 Gap= 0.662 Goal= None Shift= 0.000 RMSDP=8.11D-10 MaxDP=1.05D-08 DE= 4.55D-13 OVMax= 1.25D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -459.479836512 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 4.594819365402D+02 PE=-1.094363143801D+03 EE= 1.754013707488D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 11:20:44 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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 3.94D-04 Largest core mixing into a valence orbital is 1.59D-04 Largest valence mixing into a core orbital is 4.22D-04 Largest core mixing into a valence orbital is 1.88D-04 Range of M.O.s used for correlation: 6 34 NBasis= 34 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26 Singles contribution to E2= -0.3577539575D-02 Leave Link 801 at Wed Mar 27 11:20:45 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33298142 LASXX= 5449 LTotXX= 5449 LenRXX= 5449 LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480 NonZer= 100572 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 816825 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 3 LenV= 33298142 LASXX= 4198 LTotXX= 4198 LenRXX= 67860 LTotAB= 3629 MaxLAS= 67860 LenRXY= 3629 NonZer= 75429 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 792385 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9050296463D-02 E2= -0.2499332787D-01 alpha-beta T2 = 0.4183979728D-01 E2= -0.1240765748D+00 beta-beta T2 = 0.4390320397D-02 E2= -0.1189145826D-01 ANorm= 0.1028216164D+01 E2 = -0.1645389005D+00 EUMP2 = -0.45964437541274D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.45947983651D+03 E(PMP2)= -0.45964437541D+03 Leave Link 804 at Wed Mar 27 11:20:46 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.25014571D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7617348D-02 conv= 1.00D-05. RLE energy= -0.1607507789 E3= -0.21153404D-01 EROMP3= -0.45966552882D+03 E4(SDQ)= -0.91797397D-03 ROMP4(SDQ)= -0.45966644679D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16065869 E(Corr)= -459.64049521 NORM(A)= 0.10267744D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5242958D-01 conv= 1.00D-05. RLE energy= -0.1660936278 DE(Corr)= -0.18140410 E(CORR)= -459.66124061 Delta=-2.07D-02 NORM(A)= 0.10286239D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2166960D-01 conv= 1.00D-05. RLE energy= -0.1822451378 DE(Corr)= -0.18235594 E(CORR)= -459.66219245 Delta=-9.52D-04 NORM(A)= 0.10350296D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.5994024D-02 conv= 1.00D-05. RLE energy= -0.1830760055 DE(Corr)= -0.18543584 E(CORR)= -459.66527236 Delta=-3.08D-03 NORM(A)= 0.10354829D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.9368113D-02 conv= 1.00D-05. RLE energy= -0.1865361872 DE(Corr)= -0.18566233 E(CORR)= -459.66549885 Delta=-2.26D-04 NORM(A)= 0.10370452D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6690740D-03 conv= 1.00D-05. RLE energy= -0.1862518087 DE(Corr)= -0.18631344 E(CORR)= -459.66614995 Delta=-6.51D-04 NORM(A)= 0.10369151D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1345875D-04 conv= 1.00D-05. RLE energy= -0.1862636386 DE(Corr)= -0.18625988 E(CORR)= -459.66609639 Delta= 5.36D-05 NORM(A)= 0.10369210D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.7988412D-05 conv= 1.00D-05. RLE energy= -0.1862618919 DE(Corr)= -0.18626227 E(CORR)= -459.66609878 Delta=-2.39D-06 NORM(A)= 0.10369202D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.9675195D-06 conv= 1.00D-05. RLE energy= -0.1862619587 DE(Corr)= -0.18626195 E(CORR)= -459.66609847 Delta= 3.11D-07 NORM(A)= 0.10369202D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4753840D-06 conv= 1.00D-05. RLE energy= -0.1862619439 DE(Corr)= -0.18626195 E(CORR)= -459.66609846 Delta= 7.48D-09 NORM(A)= 0.10369202D+01 CI/CC converged in 10 iterations to DelEn= 7.48D-09 Conv= 1.00D-07 ErrA1= 1.48D-06 Conv= 1.00D-05 Largest amplitude= 4.94D-02 Time for triples= 17.66 seconds. T4(CCSD)= -0.56357851D-02 T5(CCSD)= -0.22817572D-04 CCSD(T)= -0.45967175706D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:21:24 2019, MaxMem= 33554432 cpu: 21.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200 Alpha occ. eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568 Alpha virt. eigenvalues -- 0.44800 0.47892 0.47892 0.57620 0.58532 Alpha virt. eigenvalues -- 0.59948 0.59948 0.63881 0.63881 2.16162 Alpha virt. eigenvalues -- 2.17506 2.17506 2.21471 2.21471 2.32466 Alpha virt. eigenvalues -- 2.33197 2.33197 2.35382 2.35382 2.38893 Alpha virt. eigenvalues -- 2.38893 2.47878 2.52828 2.52828 4.46658 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200 1 1 Cl 1S 0.99954 -0.28121 0.00000 0.00000 0.00000 2 2S 0.00192 0.97910 0.00000 0.00000 0.00000 3 3S 0.00014 -0.00727 0.00000 0.00000 0.00000 4 4S -0.00038 0.07902 0.00000 0.00000 0.00000 5 5S -0.00005 0.00225 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.97364 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.97184 8 6PZ 0.00000 0.00000 0.00000 0.97364 0.00000 9 7PX 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26 11D+2 0.00000 -0.44514 0.00000 -0.75685 0.00000 27 11D-2 0.88968 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 V (T2G)--V V V Eigenvalues -- 2.17506 2.21471 2.21471 2.32466 2.33197 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.03033 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02112 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.06322 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05083 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.08138 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.05953 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.02599 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01755 18 10D 0 0.00000 1.06995 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 1.23547 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 -0.61773 0.00000 0.00000 0.00000 22 10D-2 1.23535 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.75604 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 -0.87300 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.43650 0.00000 0.00000 0.00000 27 11D-2 -0.87361 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.61208 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.61180 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.79019 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 0.78982 0.00000 26 27 28 29 30 V V (A2U)--V V V Eigenvalues -- 2.33197 2.35382 2.35382 2.38893 2.38893 1 1 Cl 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 -0.02112 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 -0.05083 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.05953 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.01755 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 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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 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00001 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 0.00003 27 11D-2 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00003 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010 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 0.00004 32 12F-2 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00007 34 12F-3 0.00000 0.00000 0.00000 0.00016 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.90454 0.95227 0.95227 0.00000 3 3S 1.19269 0.59634 0.59634 0.00000 4 4S 0.19851 0.09926 0.09926 0.00000 5 5S 0.70423 0.35212 0.35212 0.00000 6 6PX 1.96349 0.98174 0.98174 0.00000 7 6PY 1.95136 0.98076 0.97061 0.01015 8 6PZ 1.96349 0.98174 0.98174 0.00000 9 7PX 1.06320 0.53160 0.53160 0.00000 10 7PY 0.56463 0.56581 -0.00118 0.56699 11 7PZ 1.06320 0.53160 0.53160 0.00000 12 8PX 0.40576 0.20288 0.20288 0.00000 13 8PY 0.23862 0.20821 0.03041 0.17780 14 8PZ 0.40576 0.20288 0.20288 0.00000 15 9PX 0.56749 0.28374 0.28374 0.00000 16 9PY 0.24512 0.24496 0.00016 0.24479 17 9PZ 0.56749 0.28374 0.28374 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00001 0.00001 0.00001 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 0.00003 0.00002 0.00002 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00003 0.00001 0.00001 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00010 0.00010 0.00000 0.00010 31 12F+2 0.00004 0.00002 0.00002 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00007 0.00003 0.00003 0.00000 34 12F-3 0.00016 0.00016 0.00000 0.00016 Condensed to atoms (all electrons): 1 1 Cl 17.000000 Atomic-Atomic Spin Densities. 1 1 Cl 1.000000 Mulliken charges and spin densities: 1 2 1 Cl 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.000000 1.000000 Electronic spatial extent (au): = 27.5335 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= -13.0887 YY= -10.8561 ZZ= -13.0887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7442 YY= 1.4884 ZZ= -0.7442 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= -14.9873 YYYY= -10.5889 ZZZZ= -14.9873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2621 XXZZ= -4.9958 YYZZ= -4.2621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.094363143689D+03 KE= 4.594819365402D+02 Symmetry AG KE= 3.240820391686D+02 Symmetry B1G KE= 2.978524599147D-37 Symmetry B2G KE= 1.020250765597D-53 Symmetry B3G KE= 2.978524599148D-37 Symmetry AU KE= 2.139730086802D-36 Symmetry B1U KE= 4.589810596180D+01 Symmetry B2U KE= 4.360368544808D+01 Symmetry B3U KE= 4.589810596180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -104.888242 137.136801 2 (A1G)--O -10.611315 21.798308 3 (T1U)--O -8.095816 20.665766 4 (T1U)--O -8.071999 20.665766 5 (T1U)--O -8.071999 20.606188 6 (A1G)--O -1.130773 3.105911 7 O -0.568589 2.283287 8 O -0.505678 2.283287 9 O -0.505678 2.391310 10 V 0.448000 1.317160 11 V 0.478920 1.401945 12 V 0.478920 1.401945 13 V 0.576199 2.412668 14 V 0.585317 1.396455 15 (T2G)--V 0.599483 1.383698 16 (T2G)--V 0.599483 1.383698 17 V 0.638813 1.382520 18 (T2G)--V 0.638813 1.382520 19 V 2.161618 4.168278 20 (T2G)--V 2.175063 4.169640 21 (T2G)--V 2.175063 4.169640 22 V 2.214714 4.170818 23 (T2G)--V 2.214714 4.170818 24 V 2.324659 3.190580 25 V 2.331970 3.183482 26 V 2.331970 3.183482 27 V 2.353819 3.177000 28 (A2U)--V 2.353819 3.177000 29 V 2.388929 3.177000 30 V 2.388929 3.177000 31 V 2.478783 8.618638 32 V 2.528278 8.589397 33 V 2.528278 8.589397 34 (A1G)--V 4.466579 14.080356 Total kinetic energy from orbitals= 4.618732469039D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -2.778648 5.557296 -2.778648 -------------------------------------------------------- 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 -2.7786 -145.428 -51.892 -48.510 0.0000 0.0000 1.0000 1 Cl(35) Bbb -2.7786 -145.428 -51.892 -48.510 1.0000 0.0000 0.0000 Bcc 5.5573 290.856 103.785 97.019 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 11:21:24 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1(2)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0 9RevD.01\HF=-459.4798365\MP2=-459.6443754\MP3=-459.6655288\PUHF=-459.4 798365\PMP2-0=-459.6443754\MP4SDQ=-459.6664468\CCSD=-459.6660985\CCSD( T)=-459.6717571\RMSD=8.108e-10\PG=OH [O(Cl1)]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:21:24 2019.