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/43350/Gau-34099.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34100. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 14:17:29 2019, MaxMem= 0 cpu: 0.0 (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 Fri Apr 5 14:17:29 2019, MaxMem= 33554432 cpu: 0.1 (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 Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 64 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.5910000000D-01 0.1000000000D+01 Atom Cl1 Shell 7 P 6 bf 7 - 9 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 8 P 6 bf 10 - 12 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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.4190000000D-01 0.1000000000D+01 Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.1350000000D+00 0.1000000000D+01 Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.7060000000D+00 0.1000000000D+01 Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.3120000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 114 primitive gaussians, 59 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 Fri Apr 5 14:17:30 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= 50 RedAO= T EigKep= 4.59D-02 NBF= 12 3 3 3 2 9 9 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 Leave Link 302 at Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 14:17:31 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.19D-02 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= -458.972742062376 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) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G) (T2G) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (A1G) Leave Link 401 at Fri Apr 5 14:17:32 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=2827471. IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 LenX= 33302248 LenY= 33298326 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= 1275 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= -459.458936346353 DIIS: error= 8.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -459.458936346353 IErMin= 1 ErrMin= 8.11D-02 ErrMax= 8.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.326 Goal= None Shift= 0.000 GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.17D-03 MaxDP=8.13D-02 OVMax= 8.39D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468890189439 Delta-E= -0.009953843087 Rises=F Damp=T DIIS: error= 3.98D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -459.468890189439 IErMin= 2 ErrMin= 3.98D-02 ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 1.24D-01 IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 Coeff-Com: -0.893D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D+00 0.154D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=4.82D-02 DE=-9.95D-03 OVMax= 9.99D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.477469800207 Delta-E= -0.008579610768 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -459.477469800207 IErMin= 3 ErrMin= 1.24D-02 ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 2.96D-02 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: -0.399D+00 0.801D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.349D+00 0.702D+00 0.647D+00 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=4.35D-02 DE=-8.58D-03 OVMax= 6.32D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480093748882 Delta-E= -0.002623948675 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -459.480093748882 IErMin= 4 ErrMin= 2.19D-03 ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.102D+00 0.200D+00 0.176D-01 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.993D-01 0.195D+00 0.172D-01 0.887D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=1.03D-02 DE=-2.62D-03 OVMax= 7.32D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480177522436 Delta-E= -0.000083773554 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -459.480177522436 IErMin= 5 ErrMin= 1.10D-03 ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 7.11D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.136D-01 0.270D-01-0.519D-01-0.183D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D-01 0.267D-01-0.514D-01-0.181D+00 0.122D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=3.28D-03 DE=-8.38D-05 OVMax= 5.82D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480198148049 Delta-E= -0.000020625613 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -459.480198148049 IErMin= 6 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.619D-02 0.125D-01 0.131D-01-0.296D-01-0.111D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.618D-02 0.124D-01 0.131D-01-0.295D-01-0.111D+00 0.112D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=3.93D-04 DE=-2.06D-05 OVMax= 3.84D-04 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480198351193 Delta-E= -0.000000203144 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -459.480198351193 IErMin= 7 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00 Coeff-Com: 0.890D+00 Coeff: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00 Coeff: 0.890D+00 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=2.35D-04 DE=-2.03D-07 OVMax= 4.03D-04 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480198431019 Delta-E= -0.000000079826 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -459.480198431019 IErMin= 8 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01 Coeff-Com: -0.127D+00 0.117D+01 Coeff: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01 Coeff: -0.127D+00 0.117D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=5.73D-06 DE=-7.98D-08 OVMax= 5.84D-06 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480198431098 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -459.480198431098 IErMin= 9 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02 Coeff-Com: 0.314D-02-0.126D+00 0.112D+01 Coeff: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02 Coeff: 0.314D-02-0.126D+00 0.112D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=7.61D-07 DE=-7.96D-11 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.480198431100 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -459.480198431100 IErMin=10 ErrMin= 2.68D-08 ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-15 BMatP= 7.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03 Coeff-Com: -0.195D-03 0.164D-01-0.199D+00 0.118D+01 Coeff: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03 Coeff: -0.195D-03 0.164D-01-0.199D+00 0.118D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=8.71D-08 DE=-1.76D-12 OVMax= 1.48D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -459.480198431 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 4.594648096864D+02 PE=-1.094313873356D+03 EE= 1.753688652380D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.6 (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= 4.19D-02 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 5.24D-06 Largest core mixing into a valence orbital is 2.20D-06 Largest valence mixing into a core orbital is 5.46D-06 Largest core mixing into a valence orbital is 2.36D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 9 NBE= 8 NFC= 1 NFV= 0 NROrb= 49 NOA= 8 NOB= 7 NVA= 41 NVB= 42 Singles contribution to E2= -0.3679765211D-02 Leave Link 801 at Fri Apr 5 14:17:36 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= 33268254 LASXX= 52734 LTotXX= 52734 LenRXX= 52734 LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840 NonZer= 752640 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2319438 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= 7 LenV= 33268254 LASXX= 46975 LTotXX= 46975 LenRXX= 607110 LTotAB= 36348 MaxLAS= 607110 LenRXY= 36348 NonZer= 658560 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2085250 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9748775594D-02 E2= -0.3042751602D-01 alpha-beta T2 = 0.4487292244D-01 E2= -0.1500709107D+00 beta-beta T2 = 0.4909378021D-02 E2= -0.1729913980D-01 ANorm= 0.1030336371D+01 E2 = -0.2014773318D+00 EUMP2 = -0.45968167576288D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.45948019843D+03 E(PMP2)= -0.45968167576D+03 Leave Link 804 at Fri Apr 5 14:17:38 2019, MaxMem= 33554432 cpu: 1.3 (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=2763196. 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= 1275 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= 162 NAB= 56 NAA= 28 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. MP4(R+Q)= 0.23913015D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.3331750D-02 conv= 1.00D-05. RLE energy= -0.1971485174 E3= -0.19516753D-01 EROMP3= -0.45970119252D+03 E4(SDQ)= -0.53753033D-03 ROMP4(SDQ)= -0.45970173005D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19705079 E(Corr)= -459.67724923 NORM(A)= 0.10286331D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.7734443D-01 conv= 1.00D-05. RLE energy= -0.2012793419 DE(Corr)= -0.21617727 E(CORR)= -459.69637570 Delta=-1.91D-02 NORM(A)= 0.10301050D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.4700957D-01 conv= 1.00D-05. RLE energy= -0.2212269296 DE(Corr)= -0.21699923 E(CORR)= -459.69719766 Delta=-8.22D-04 NORM(A)= 0.10384215D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.0158706D-02 conv= 1.00D-05. RLE energy= -0.2194903712 DE(Corr)= -0.22103206 E(CORR)= -459.70123049 Delta=-4.03D-03 NORM(A)= 0.10377831D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.2568964D-02 conv= 1.00D-05. RLE energy= -0.2208778487 DE(Corr)= -0.22080287 E(CORR)= -459.70100131 Delta= 2.29D-04 NORM(A)= 0.10384610D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 2.2076611D-03 conv= 1.00D-05. RLE energy= -0.2211437620 DE(Corr)= -0.22108924 E(CORR)= -459.70128767 Delta=-2.86D-04 NORM(A)= 0.10385890D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 2.3130198D-04 conv= 1.00D-05. RLE energy= -0.2211428728 DE(Corr)= -0.22114415 E(CORR)= -459.70134258 Delta=-5.49D-05 NORM(A)= 0.10385890D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 7.4956670D-05 conv= 1.00D-05. RLE energy= -0.2211439957 DE(Corr)= -0.22114370 E(CORR)= -459.70134213 Delta= 4.52D-07 NORM(A)= 0.10385897D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 2.4678742D-05 conv= 1.00D-05. RLE energy= -0.2211440964 DE(Corr)= -0.22114406 E(CORR)= -459.70134249 Delta=-3.68D-07 NORM(A)= 0.10385899D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 5.6386704D-06 conv= 1.00D-05. RLE energy= -0.2211441250 DE(Corr)= -0.22114414 E(CORR)= -459.70134257 Delta=-7.84D-08 NORM(A)= 0.10385898D+01 CI/CC converged in 10 iterations to DelEn=-7.84D-08 Conv= 1.00D-07 ErrA1= 5.64D-06 Conv= 1.00D-05 Largest amplitude= 3.74D-02 Time for triples= 155.38 seconds. T4(CCSD)= -0.69523485D-02 T5(CCSD)= -0.23591127D-04 CCSD(T)= -0.45970831851D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:36:35 2019, MaxMem= 33554432 cpu: 161.8 (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) (?A) (?A) (?A) (?B) (T2G) (T2G) (?B) (T2G) (?B) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425 Alpha occ. eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691 Alpha virt. eigenvalues -- 0.10654 0.11424 0.11424 0.12194 0.31596 Alpha virt. eigenvalues -- 0.32359 0.32359 0.34195 0.34195 0.58758 Alpha virt. eigenvalues -- 0.61785 0.61785 0.85557 0.86929 0.86929 Alpha virt. eigenvalues -- 0.88895 0.90460 0.90460 1.14157 1.14567 Alpha virt. eigenvalues -- 1.14567 1.15809 1.15809 1.17821 1.17821 Alpha virt. eigenvalues -- 2.44213 2.45456 2.45456 2.49187 2.49187 Alpha virt. eigenvalues -- 2.59045 2.63916 2.63916 2.97872 2.98544 Alpha virt. eigenvalues -- 2.98544 3.00568 3.00568 3.03878 3.03878 Alpha virt. eigenvalues -- 5.00276 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425 1 1 Cl 1S 0.99954 -0.28123 0.00000 0.00000 0.00000 2 2S 0.00193 0.97884 0.00000 0.00000 0.00000 3 3S 0.00016 -0.00795 0.00000 0.00000 0.00000 4 4S -0.00039 0.07927 0.00000 0.00000 0.00000 5 5S -0.00008 0.00332 0.00000 0.00000 0.00000 6 6S 0.00002 -0.00069 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.97360 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.97179 9 7PZ 0.00000 0.00000 0.00000 0.97360 0.00000 10 8PX 0.00000 0.00000 -0.00539 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00675 12 8PZ 0.00000 0.00000 0.00000 -0.00539 0.00000 13 9PX 0.00000 0.00000 0.05701 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.06102 15 9PZ 0.00000 0.00000 0.00000 0.05701 0.00000 16 10PX 0.00000 0.00000 0.00222 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00321 18 10PZ 0.00000 0.00000 0.00000 0.00222 0.00000 19 11PX 0.00000 0.00000 -0.00065 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00091 21 11PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 22 12D 0 -0.00001 -0.00040 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 -0.00001 -0.00069 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00033 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00057 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 -0.00011 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 -0.00019 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 -0.00017 0.00000 38 15F+1 0.00000 0.00000 -0.00007 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00021 40 15F+2 0.00000 0.00000 0.00000 -0.00022 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 -0.00027 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00028 44 16F 0 0.00000 0.00000 0.00000 0.00011 0.00000 45 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00014 47 16F+2 0.00000 0.00000 0.00000 0.00015 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00018 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00018 6 7 8 9 10 (A1G)--O O O O V Eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691 0.10654 1 1 Cl 1S 0.08518 0.00000 0.00000 0.00000 0.00000 2 2S -0.31373 0.00000 0.00000 0.00000 0.00000 3 3S 0.62515 0.00000 0.00000 0.00000 0.00000 4 4S 0.07552 0.00000 0.00000 0.00000 0.00000 5 5S 0.38817 0.00000 0.00000 0.00000 0.00000 6 6S 0.00463 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 -0.26052 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.26695 0.06169 9 7PZ 0.00000 0.00000 -0.26052 0.00000 0.00000 10 8PX 0.00000 0.56055 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.59080 -0.01437 12 8PZ 0.00000 0.00000 0.56055 0.00000 0.00000 13 9PX 0.00000 0.26085 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.26299 -0.08909 15 9PZ 0.00000 0.00000 0.26085 0.00000 0.00000 16 10PX 0.00000 0.33803 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.30565 -0.53961 18 10PZ 0.00000 0.00000 0.33803 0.00000 0.00000 19 11PX 0.00000 0.01432 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00256 1.27820 21 11PZ 0.00000 0.00000 0.01432 0.00000 0.00000 22 12D 0 0.00039 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00067 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00106 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00183 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00186 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00323 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 -0.00258 0.00000 0.00000 38 15F+1 0.00000 -0.00105 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00723 0.00166 40 15F+2 0.00000 0.00000 -0.00333 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 -0.00408 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 -0.00934 0.00214 44 16F 0 0.00000 0.00000 -0.00234 0.00000 0.00000 45 16F+1 0.00000 -0.00095 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00571 -0.00093 47 16F+2 0.00000 0.00000 -0.00302 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 -0.00370 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 -0.00737 -0.00120 11 12 13 14 15 V V V V (T2G)--V Eigenvalues -- 0.11424 0.11424 0.12194 0.31596 0.32359 1 1 Cl 1S 0.00000 0.00000 -0.01799 0.00012 0.00000 2 2S 0.00000 0.00000 0.16244 0.00902 0.00000 3 3S 0.00000 0.00000 0.01526 0.01873 0.00000 4 4S 0.00000 0.00000 -0.05749 -0.00138 0.00000 5 5S 0.00000 0.00000 -1.27895 -0.07023 0.00000 6 6S 0.00000 0.00000 1.76896 0.06119 0.00000 7 7PX 0.00000 0.06763 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.06763 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.01809 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ -0.01809 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 -0.09755 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ -0.09755 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.55944 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ -0.55944 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 1.28283 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 1.28283 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00038 0.07289 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 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0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 13D 0 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00001 33 14D+1 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00002 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00001 38 15F+1 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00005 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00002 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00003 43 15F-3 0.00000 0.00000 0.00009 44 16F 0 0.00000 0.00000 0.00000 0.00001 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00005 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00003 47 16F+2 0.00000 0.00002 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00003 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.90396 0.95198 0.95198 0.00000 3 3S 1.19794 0.59897 0.59897 0.00000 4 4S 0.19842 0.09921 0.09921 0.00000 5 5S 0.69376 0.34688 0.34688 0.00000 6 6S 0.00587 0.00294 0.00294 0.00000 7 7PX 1.96338 0.98169 0.98169 0.00000 8 7PY 1.95127 0.98071 0.97056 0.01015 9 7PZ 1.96338 0.98169 0.98169 0.00000 10 8PX 1.07027 0.53513 0.53513 0.00000 11 8PY 0.56524 0.56653 -0.00129 0.56782 12 8PZ 1.07027 0.53513 0.53513 0.00000 13 9PX 0.40395 0.20197 0.20197 0.00000 14 9PY 0.23872 0.20821 0.03051 0.17770 15 9PZ 0.40395 0.20197 0.20197 0.00000 16 10PX 0.55027 0.27514 0.27514 0.00000 17 10PY 0.24340 0.24317 0.00023 0.24294 18 10PZ 0.55027 0.27514 0.27514 0.00000 19 11PX 0.01202 0.00601 0.00601 0.00000 20 11PY 0.00098 0.00099 -0.00002 0.00101 21 11PZ 0.01202 0.00601 0.00601 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00001 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00002 0.00001 0.00001 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00001 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00003 0.00001 0.00001 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00002 0.00001 0.00001 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00008 0.00008 0.00000 0.00008 40 15F+2 0.00004 0.00002 0.00002 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00005 0.00003 0.00003 0.00000 43 15F-3 0.00014 0.00014 0.00000 0.00014 44 16F 0 0.00002 0.00001 0.00001 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00006 0.00006 0.00000 0.00006 47 16F+2 0.00003 0.00002 0.00002 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00005 0.00002 0.00002 0.00000 50 16F-3 0.00010 0.00010 0.00000 0.00010 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): = 27.6794 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= -13.1435 YY= -10.9428 ZZ= -13.1435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7336 YY= 1.4672 ZZ= -0.7336 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= -15.4507 YYYY= -10.8844 ZZZZ= -15.4507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3891 XXZZ= -5.1502 YYZZ= -4.3891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.094313873621D+03 KE= 4.594648096864D+02 Symmetry AG KE= 3.240829154675D+02 Symmetry B1G KE= 3.120523363981D-37 Symmetry B2G KE=-2.575518050259D-54 Symmetry B3G KE= 3.120523363980D-37 Symmetry AU KE= 2.256078740389D-36 Symmetry B1U KE= 4.588967936401D+01 Symmetry B2U KE= 4.360253549085D+01 Symmetry B3U KE= 4.588967936401D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -104.891072 137.136843 2 (A1G)--O -10.613551 21.797959 3 (T1U)--O -8.098103 20.665282 4 (T1U)--O -8.074254 20.665282 5 (T1U)--O -8.074254 20.605599 6 (A1G)--O -1.132139 3.106655 7 O -0.569875 2.279557 8 O -0.506906 2.279557 9 O -0.506906 2.391338 10 V 0.106539 0.216563 11 V 0.114237 0.239461 12 V 0.114237 0.239461 13 V 0.121943 0.401382 14 V 0.315956 0.538119 15 (T2G)--V 0.323592 0.536472 16 (T2G)--V 0.323592 0.536472 17 V 0.341945 0.534207 18 (T2G)--V 0.341945 0.534207 19 V 0.587585 1.509928 20 V 0.617849 1.576951 21 V 0.617849 1.576951 22 V 0.855568 1.689148 23 (T2G)--V 0.869292 1.689788 24 (T2G)--V 0.869292 1.689788 25 V 0.888949 2.991558 26 (T2G)--V 0.904596 1.689812 27 V 0.904596 1.689812 28 V 1.141571 1.309735 29 V 1.145671 1.309326 30 V 1.145671 1.309326 31 (A2U)--V 1.158088 1.308876 32 V 1.158088 1.308876 33 V 1.178210 1.308196 34 V 1.178210 1.308196 35 V 2.442127 4.331033 36 (T2G)--V 2.454562 4.332507 37 (T2G)--V 2.454562 4.332507 38 (T2G)--V 2.491869 4.334747 39 V 2.491869 4.334747 40 (T1U)--V 2.590451 8.716655 41 (T1U)--V 2.639162 8.678728 42 (T1U)--V 2.639162 8.678728 43 V 2.978724 3.908991 44 V 2.985438 3.909504 45 V 2.985438 3.909504 46 (A2U)--V 3.005678 3.910105 47 V 3.005678 3.910105 48 V 3.038778 3.910784 49 V 3.038778 3.910784 50 (A1G)--V 5.002756 14.603770 Total kinetic energy from orbitals= 4.618561480101D+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 -2.778287 5.556573 -2.778287 -------------------------------------------------------- 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 -2.7783 -145.409 -51.886 -48.503 1.0000 0.0000 0.0000 1 Cl(35) Bbb -2.7783 -145.409 -51.886 -48.503 0.0000 0.0000 1.0000 Bcc 5.5566 290.818 103.771 97.006 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 14:36:42 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Cl1(2)\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4801984\MP2=-459.681 6758\MP3=-459.7011925\PUHF=-459.4801984\PMP2-0=-459.6816758\MP4SDQ=-45 9.70173\CCSD=-459.7013426\CCSD(T)=-459.7083185\RMSD=3.109e-09\PG=OH [O (Cl1)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 2 minutes 45.2 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:36:42 2019.