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/41712/Gau-1679.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1680. 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-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=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 11:18:31 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 Wed Mar 27 11:18:31 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 11:18:31 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.6000000000D+00 0.1000000000D+01 There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions 9 alpha electrons 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 11:18:31 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 18 RedAO= T EigKep= 4.02D-01 NBF= 6 1 1 1 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 Leave Link 302 at Wed Mar 27 11:18:32 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 11:18:32 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -458.949615759758 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) Leave Link 401 at Wed Mar 27 11:18:32 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=876837. IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 LenX= 33527168 LenY= 33526286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -459.459919593871 DIIS: error= 6.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02 ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02 IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F DIIS: error= 3.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03 ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 Coeff-Com: 0.119D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D-01 0.989D+00 Gap= 0.912 Goal= None Shift= 0.000 RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F DIIS: error= 7.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04 ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03 Coeff-Com: -0.557D-02 0.169D+00 0.836D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.553D-02 0.168D+00 0.838D+00 Gap= 0.913 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01 Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01 Gap= 0.913 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01 Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01 Gap= 0.913 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08 ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01 Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01 Gap= 0.913 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 2.73D-04 Largest core mixing into a valence orbital is 1.59D-04 Largest valence mixing into a core orbital is 3.02D-04 Largest core mixing into a valence orbital is 1.88D-04 Range of M.O.s used for correlation: 6 18 NBasis= 18 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10 Singles contribution to E2= -0.2750198151D-02 Leave Link 801 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33375241 LASXX= 405 LTotXX= 405 LenRXX= 405 LTotAB= 598 MaxLAS= 9880 LenRXY= 9880 NonZer= 11128 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 731181 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= 33375241 LASXX= 326 LTotXX= 326 LenRXX= 7410 LTotAB= 232 MaxLAS= 7410 LenRXY= 232 NonZer= 8346 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 728538 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 = 0.6566019181D-02 E2= -0.1877678173D-01 alpha-beta T2 = 0.2944754151D-01 E2= -0.8381240166D-01 beta-beta T2 = 0.3238077737D-02 E2= -0.9029462855D-02 ANorm= 0.1020112916D+01 E2 = -0.1143688444D+00 EUMP2 = -0.45958154928271D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958154928D+03 Leave Link 804 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.3 (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=838500. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.16703015D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3393251D-02 conv= 1.00D-05. RLE energy= -0.1126666349 E3= -0.14975513D-01 EROMP3= -0.45959652480D+03 E4(SDQ)= -0.10550089D-02 ROMP4(SDQ)= -0.45959757980D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11263983 E(Corr)= -459.57982026 NORM(A)= 0.10195013D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1821939D-01 conv= 1.00D-05. RLE energy= -0.1145400870 DE(Corr)= -0.12739241 E(CORR)= -459.59457285 Delta=-1.48D-02 NORM(A)= 0.10201518D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0625774D-01 conv= 1.00D-05. RLE energy= -0.1238707101 DE(Corr)= -0.12768214 E(CORR)= -459.59486257 Delta=-2.90D-04 NORM(A)= 0.10237078D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.4141640D-02 conv= 1.00D-05. RLE energy= -0.1290835494 DE(Corr)= -0.12932699 E(CORR)= -459.59650743 Delta=-1.64D-03 NORM(A)= 0.10259199D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.3011481D-03 conv= 1.00D-05. RLE energy= -0.1312124485 DE(Corr)= -0.13022619 E(CORR)= -459.59740663 Delta=-8.99D-04 NORM(A)= 0.10268683D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.9998765D-03 conv= 1.00D-05. RLE energy= -0.1304611023 DE(Corr)= -0.13059023 E(CORR)= -459.59777066 Delta=-3.64D-04 NORM(A)= 0.10265311D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.1481774D-05 conv= 1.00D-05. RLE energy= -0.1304630656 DE(Corr)= -0.13046175 E(CORR)= -459.59764218 Delta= 1.28D-04 NORM(A)= 0.10265323D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0318563D-05 conv= 1.00D-05. RLE energy= -0.1304622719 DE(Corr)= -0.13046247 E(CORR)= -459.59764291 Delta=-7.23D-07 NORM(A)= 0.10265319D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1250280D-06 conv= 1.00D-05. RLE energy= -0.1304622722 DE(Corr)= -0.13046227 E(CORR)= -459.59764271 Delta= 1.98D-07 NORM(A)= 0.10265320D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.6595323D-07 conv= 1.00D-05. RLE energy= -0.1304622781 DE(Corr)= -0.13046228 E(CORR)= -459.59764271 Delta=-4.16D-09 NORM(A)= 0.10265320D+01 CI/CC converged in 10 iterations to DelEn=-4.16D-09 Conv= 1.00D-07 ErrA1= 2.66D-07 Conv= 1.00D-05 Largest amplitude= 5.04D-02 Time for triples= 2.58 seconds. T4(CCSD)= -0.11860024D-02 T5(CCSD)= -0.21431022D-04 CCSD(T)= -0.45959885015D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832 Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953 Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832 1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000 2 2S -0.00501 1.03648 0.00000 0.00000 0.00000 3 3S 0.00075 0.03397 0.00000 0.00000 0.00000 4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000 6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883 8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324 11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000 12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075 14 8D 0 0.00001 0.00014 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O O O O V Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004 1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000 2 2S -0.30435 0.00000 0.00000 0.00000 0.00000 3 3S 0.51587 0.00000 0.00000 0.00000 0.00000 4 4S 0.56239 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538 8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356 11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573 14 8D 0 -0.00214 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586 1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000 2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000 3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000 4 4S 0.00000 0.00000 1.88817 0.04751 0.00000 5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000 6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000 9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000 12 7PY -1.19530 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.02452 0.99970 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.90586 0.95472 0.95472 1 1 Cl 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 1.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 1.00000 18 8D-2 0.00000 1.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08806 2 2S -0.32030 1.16694 3 3S 0.03495 -0.12180 0.26727 4 4S 0.04983 -0.18084 0.28980 0.31637 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.07219 7 5PZ 0.00000 1.07493 8 6PX 0.00000 0.00000 0.43444 9 6PY -0.17739 0.00000 0.00000 0.43444 10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960 11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000 12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000 13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.23857 12 7PY 0.00000 0.23857 13 7PZ 0.00000 0.00000 0.21351 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08806 2 2S -0.32030 1.16694 3 3S 0.03495 -0.12180 0.26727 4 4S 0.04983 -0.18084 0.28980 0.31637 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.07219 7 5PZ 0.00000 0.99765 8 6PX 0.00000 0.00000 0.43444 9 6PY -0.17739 0.00000 0.00000 0.43444 10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001 11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000 12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000 13 7PZ 0.00000 0.00075 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.23857 12 7PY 0.00000 0.23857 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.17611 2 2S -0.17697 2.33388 3 3S -0.00367 -0.04031 0.53455 4 4S 0.00462 -0.11125 0.48894 0.63273 5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12069 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02330 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.14438 7 5PZ 0.00000 2.07258 8 6PX 0.00000 0.00000 0.86888 9 6PY -0.12069 0.00000 0.00000 0.86888 10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961 11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000 12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000 13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.47714 12 7PY 0.00000 0.47714 13 7PZ 0.00000 0.00000 0.21351 14 8D 0 0.00000 0.00000 0.00000 0.00001 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00009 1.00004 1.00004 0.00000 2 2S 2.00536 1.00268 1.00268 0.00000 3 3S 0.97950 0.48975 0.48975 0.00000 4 4S 1.01504 0.50752 0.50752 0.00000 5 5PX 2.00038 1.00019 1.00019 0.00000 6 5PY 2.00038 1.00019 1.00019 0.00000 7 5PZ 1.99861 0.99979 0.99882 0.00097 8 6PX 1.14698 0.57349 0.57349 0.00000 9 6PY 1.14698 0.57349 0.57349 0.00000 10 6PZ 0.60312 0.60201 0.00111 0.60090 11 7PX 0.85263 0.42632 0.42632 0.00000 12 7PY 0.85263 0.42632 0.42632 0.00000 13 7PZ 0.39827 0.39820 0.00007 0.39813 14 8D 0 0.00001 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 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): = 27.3211 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= -13.0028 YY= -13.0028 ZZ= -10.7422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7535 YY= -0.7535 ZZ= 1.5070 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= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02 Symmetry AG KE= 3.240771958350D+02 Symmetry B1G KE=-2.015391551810D-54 Symmetry B2G KE= 1.081393589955D-37 Symmetry B3G KE= 1.081393589955D-37 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.363885872778D+01 Symmetry B2U KE= 4.587618643418D+01 Symmetry B3U KE= 4.587618643418D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -104.885524 137.134701 2 (A1G)--O -10.608282 21.799720 3 (T1U)--O -8.093836 20.654222 4 (T1U)--O -8.068320 20.654222 5 (T1U)--O -8.068320 20.615868 6 (A1G)--O -1.128696 3.104176 7 O -0.565957 2.283871 8 O -0.502675 2.283871 9 O -0.502675 2.407122 10 V 0.690045 3.062836 11 V 0.732507 3.147733 12 V 0.732507 3.147733 13 (T2G)--V 0.782513 3.655089 14 (T2G)--V 0.889530 2.100594 15 (T2G)--V 0.905856 2.100000 16 (T2G)--V 0.905856 2.100000 17 (T2G)--V 0.954717 2.100000 18 (T2G)--V 0.954717 2.100000 Total kinetic energy from orbitals= 4.618755491607D+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 -2.799181 -2.799181 5.598362 -------------------------------------------------------- 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 -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000 1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000 Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1(2)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0 9RevD.01\HF=-459.4671804\MP2=-459.5815493\MP3=-459.5965248\PUHF=-459.4 671804\PMP2-0=-459.5815493\MP4SDQ=-459.5975798\CCSD=-459.5976427\CCSD( T)=-459.5988501\RMSD=9.685e-09\PG=OH [O(Cl1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 8.7 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:18:45 2019.