Entering Gaussian System, Link 0=g09 Input=ClF.inp Output=ClF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191719.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191720. 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 00:06:42 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F Cl 1 R1 Variables: R1 1.64275 NAtoms= 2 NQM= 2 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 2 IAtWgt= 19 35 AtmWgt= 18.9984033 34.9688527 NucSpn= 1 3 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 NMagM= 2.6288670 0.8218740 AtZNuc= 9.0000000 17.0000000 Leave Link 101 at Wed Mar 27 00:06:43 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 9 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.642751 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.074106 2 17 0 0.000000 0.000000 0.568645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 Leave Link 202 at Wed Mar 27 00:06:43 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: 16 primitive shells out of 86 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 0.2257000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715 0.3041000000D+00 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715 0.9132000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715 0.2672000000D+00 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715 0.3107000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715 0.8550000000D+00 0.1000000000D+01 Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.029766717715 0.1917000000D+01 0.1000000000D+01 Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.074582379967 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 Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.074582379967 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 Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.074582379967 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 Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.074582379967 0.9768000000D+00 0.1000000000D+01 Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.074582379967 0.1625000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.074582379967 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 Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.074582379967 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 Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.074582379967 0.1022000000D+01 0.1000000000D+01 Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.074582379967 0.1301000000D+00 0.1000000000D+01 Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.074582379967 0.1046000000D+01 0.1000000000D+01 Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.074582379967 0.3440000000D+00 0.1000000000D+01 Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.074582379967 0.7060000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.2856940974 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= 2 NActive= 2 NUniq= 2 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 00:06:43 2019, MaxMem= 33554432 cpu: 0.0 (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= 64 RedAO= T EigKep= 2.62D-02 NBF= 28 6 15 15 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 Leave Link 302 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.0 (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= -558.433001885212 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 00:06:45 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=4194265. IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 LenX= 32390381 LenY= 32384464 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -558.851341936652 DIIS: error= 9.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -558.851341936652 IErMin= 1 ErrMin= 9.52D-02 ErrMax= 9.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-01 BMatP= 2.37D-01 IDIUse=3 WtCom= 4.81D-02 WtEn= 9.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.557 Goal= None Shift= 0.000 GapD= 0.557 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.06D-03 MaxDP=6.26D-02 OVMax= 6.74D-02 Cycle 2 Pass 1 IDiag 1: E= -558.894287894898 Delta-E= -0.042945958246 Rises=F Damp=F DIIS: error= 9.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -558.894287894898 IErMin= 2 ErrMin= 9.94D-03 ErrMax= 9.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 2.37D-01 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.94D-02 Coeff-Com: 0.717D-01 0.928D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.646D-01 0.935D+00 Gap= 0.553 Goal= None Shift= 0.000 RMSDP=9.83D-04 MaxDP=1.27D-02 DE=-4.29D-02 OVMax= 3.41D-02 Cycle 3 Pass 1 IDiag 1: E= -558.898136165623 Delta-E= -0.003848270726 Rises=F Damp=F DIIS: error= 6.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -558.898136165623 IErMin= 3 ErrMin= 6.55D-03 ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02 Coeff-Com: -0.140D-01 0.356D+00 0.658D+00 Coeff-En: 0.000D+00 0.140D+00 0.860D+00 Coeff: -0.131D-01 0.342D+00 0.671D+00 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=6.11D-03 DE=-3.85D-03 OVMax= 1.67D-02 Cycle 4 Pass 1 IDiag 1: E= -558.900086373816 Delta-E= -0.001950208193 Rises=F Damp=F DIIS: error= 7.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -558.900086373816 IErMin= 4 ErrMin= 7.33D-04 ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 3.57D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03 Coeff-Com: -0.517D-02 0.521D-02 0.100D+00 0.900D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.513D-02 0.518D-02 0.996D-01 0.900D+00 Gap= 0.553 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=8.33D-04 DE=-1.95D-03 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: E= -558.900119171637 Delta-E= -0.000032797820 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -558.900119171637 IErMin= 5 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.137D-02-0.220D-01-0.400D-01-0.811D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.137D-02-0.219D-01-0.399D-01-0.809D-01 0.114D+01 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.69D-04 DE=-3.28D-05 OVMax= 7.78D-04 Cycle 6 Pass 1 IDiag 1: E= -558.900122003028 Delta-E= -0.000002831392 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -558.900122003028 IErMin= 6 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01 Coeff: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.08D-04 DE=-2.83D-06 OVMax= 3.02D-04 Cycle 7 Pass 1 IDiag 1: E= -558.900122323130 Delta-E= -0.000000320102 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -558.900122323130 IErMin= 7 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00 Coeff-Com: 0.139D+01 Coeff: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00 Coeff: 0.139D+01 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=5.03D-05 DE=-3.20D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: E= -558.900122360421 Delta-E= -0.000000037290 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -558.900122360421 IErMin= 8 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01 Coeff-Com: 0.105D-01 0.106D+01 Coeff: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01 Coeff: 0.105D-01 0.106D+01 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=5.74D-06 DE=-3.73D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: E= -558.900122361475 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -558.900122361475 IErMin= 9 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 6.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01 Coeff-Com: -0.489D-01-0.162D+00 0.119D+01 Coeff: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01 Coeff: -0.489D-01-0.162D+00 0.119D+01 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=7.59D-07 DE=-1.05D-09 OVMax= 2.93D-06 Cycle 10 Pass 1 IDiag 1: E= -558.900122361497 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -558.900122361497 IErMin=10 ErrMin= 5.00D-08 ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02 Coeff-Com: 0.997D-02 0.150D-01-0.247D+00 0.123D+01 Coeff: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02 Coeff: 0.997D-02 0.150D-01-0.247D+00 0.123D+01 Gap= 0.554 Goal= None Shift= 0.000 RMSDP=8.79D-09 MaxDP=1.55D-07 DE=-2.21D-11 OVMax= 2.56D-07 SCF Done: E(ROHF) = -558.900122361 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.587579548248D+02 PE=-1.430808824857D+03 EE= 2.638650535729D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 00:06:48 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 = 0.0000 = 0.0000 S= 0.0000 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 4.16D-04 Largest core mixing into a valence orbital is 1.52D-04 Largest valence mixing into a core orbital is 4.16D-04 Largest core mixing into a valence orbital is 1.52D-04 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 Singles contribution to E2= -0.4023799559D-14 Leave Link 801 at Wed Mar 27 00:06:49 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33240156 LASXX= 157363 LTotXX= 157363 LenRXX= 157363 LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650 NonZer= 1195670 LenScr= 2359296 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3643309 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 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. ModeAB= 2 MOrb= 7 LenV= 33240156 LASXX= 157363 LTotXX= 157363 LenRXX= 1126650 LTotAB= 131292 MaxLAS= 1126650 LenRXY= 131292 NonZer= 1195670 LenScr= 2359296 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3617238 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 = 0.1459053554D-01 E2= -0.5588367795D-01 alpha-beta T2 = 0.8620028063D-01 E2= -0.3339513710D+00 beta-beta T2 = 0.1459053554D-01 E2= -0.5588367795D-01 ANorm= 0.1056116164D+01 E2 = -0.4457187269D+00 EUMP2 = -0.55934584108836D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.55890012236D+03 E(PMP2)= -0.55934584109D+03 Leave Link 804 at Wed Mar 27 00:06:53 2019, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=4112034. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.23344683D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.1083922D-02 conv= 1.00D-05. RLE energy= -0.4364316562 E3= -0.13859988D-01 EROMP3= -0.55935970108D+03 E4(SDQ)= -0.52650813D-02 ROMP4(SDQ)= -0.55936496616D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.43623403 E(Corr)= -559.33635639 NORM(A)= 0.10528578D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.5091848D-01 conv= 1.00D-05. RLE energy= -0.4399059876 DE(Corr)= -0.44975478 E(CORR)= -559.34987714 Delta=-1.35D-02 NORM(A)= 0.10540830D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.4526996D-01 conv= 1.00D-05. RLE energy= -0.4488852094 DE(Corr)= -0.45278363 E(CORR)= -559.35290599 Delta=-3.03D-03 NORM(A)= 0.10577098D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.4509373D-01 conv= 1.00D-05. RLE energy= -0.4655515388 DE(Corr)= -0.45576663 E(CORR)= -559.35588899 Delta=-2.98D-03 NORM(A)= 0.10675463D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.9413355D-02 conv= 1.00D-05. RLE energy= -0.4617918358 DE(Corr)= -0.46440632 E(CORR)= -559.36452868 Delta=-8.64D-03 NORM(A)= 0.10652749D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3471012D-02 conv= 1.00D-05. RLE energy= -0.4631556368 DE(Corr)= -0.46245092 E(CORR)= -559.36257328 Delta= 1.96D-03 NORM(A)= 0.10662418D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7803170D-03 conv= 1.00D-05. RLE energy= -0.4631432499 DE(Corr)= -0.46314860 E(CORR)= -559.36327096 Delta=-6.98D-04 NORM(A)= 0.10662530D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.4606880D-04 conv= 1.00D-05. RLE energy= -0.4631463182 DE(Corr)= -0.46314871 E(CORR)= -559.36327107 Delta=-1.12D-07 NORM(A)= 0.10662541D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3797406D-04 conv= 1.00D-05. RLE energy= -0.4631459103 DE(Corr)= -0.46314453 E(CORR)= -559.36326689 Delta= 4.18D-06 NORM(A)= 0.10662545D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.8753983D-05 conv= 1.00D-05. RLE energy= -0.4631460348 DE(Corr)= -0.46314578 E(CORR)= -559.36326814 Delta=-1.25D-06 NORM(A)= 0.10662547D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.2059240D-05 conv= 1.00D-05. RLE energy= -0.4631459506 DE(Corr)= -0.46314580 E(CORR)= -559.36326816 Delta=-2.08D-08 NORM(A)= 0.10662547D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0432438D-05 conv= 1.00D-05. RLE energy= -0.4631460433 DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta=-2.37D-07 NORM(A)= 0.10662548D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.4402877D-06 conv= 1.00D-05. RLE energy= -0.4631460460 DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta= 6.20D-09 NORM(A)= 0.10662548D+01 CI/CC converged in 13 iterations to DelEn= 6.20D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05 Largest amplitude= 9.42D-02 Time for triples= 48.62 seconds. T4(CCSD)= -0.17237012D-01 T5(CCSD)= 0.68470861D-03 CCSD(T)= -0.55937982069D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 59.1 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820 Alpha occ. eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972 Alpha occ. eigenvalues -- -0.69302 -0.49347 -0.49347 Alpha virt. eigenvalues -- 0.06019 0.46709 0.46709 0.47323 0.57121 Alpha virt. eigenvalues -- 0.61669 0.61669 0.64394 0.64394 0.77659 Alpha virt. eigenvalues -- 1.02088 1.02088 1.04581 1.72080 2.02472 Alpha virt. eigenvalues -- 2.02472 2.09951 2.09951 2.15843 2.19862 Alpha virt. eigenvalues -- 2.19862 2.21183 2.21183 2.36474 2.36474 Alpha virt. eigenvalues -- 2.46988 2.46988 2.48559 2.50310 2.50310 Alpha virt. eigenvalues -- 2.73858 3.02251 3.02251 3.42971 4.59784 Alpha virt. eigenvalues -- 5.08522 5.08522 5.77540 7.34686 7.34686 Alpha virt. eigenvalues -- 7.36602 7.36602 7.42593 7.42593 7.51123 Alpha virt. eigenvalues -- 8.83256 8.83256 9.04312 9.04312 9.34699 Alpha virt. eigenvalues -- 11.04918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820 1 1 F 1S 0.00000 0.97675 -0.00005 0.00013 0.00000 2 2S 0.00000 -0.00791 0.00004 0.00002 0.00000 3 3S 0.00000 0.04339 -0.00006 0.00003 0.00000 4 4S -0.00003 0.00348 0.00103 -0.00193 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00002 7 5PZ 0.00000 0.00117 0.00007 -0.00015 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00012 10 6PZ -0.00001 -0.00075 0.00052 -0.00069 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00002 0.00080 0.00067 -0.00157 0.00000 14 8D 0 0.00000 -0.00014 0.00003 -0.00007 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 19 9D 0 -0.00002 -0.00008 0.00027 -0.00040 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00012 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00001 0.00000 0.00008 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 Cl 1S 0.99954 0.00001 -0.28120 -0.00195 0.00000 32 2S 0.00192 0.00022 0.97931 0.00817 0.00000 33 3S 0.00013 0.00046 -0.00688 0.00041 0.00000 34 4S -0.00038 -0.00027 0.07881 -0.00170 0.00000 35 5S -0.00003 -0.00095 0.00135 0.00145 0.00000 36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 6PY 0.00000 0.00000 0.00000 0.00000 0.97391 38 6PZ -0.00008 0.00001 -0.00608 0.97156 0.00000 39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00468 41 7PZ -0.00006 -0.00012 0.00129 -0.00808 0.00000 42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PY 0.00000 0.00000 0.00000 0.00000 0.05620 44 8PZ 0.00006 0.00011 -0.00185 0.06188 0.00000 45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PY 0.00000 0.00000 0.00000 0.00000 0.00144 47 9PZ 0.00001 0.00063 0.00018 0.00148 0.00000 48 10D 0 0.00001 0.00007 0.00116 -0.00114 0.00000 49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00090 51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D 0 0.00002 -0.00009 -0.00127 0.00144 0.00000 54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00046 56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 12F 0 -0.00001 -0.00022 0.00013 -0.00001 0.00000 59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00019 61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972 1 1 F 1S 0.00000 -0.21204 0.06649 0.00000 0.00000 2 2S 0.00000 0.52466 -0.16369 0.00000 0.00000 3 3S 0.00000 0.15474 -0.05388 0.00000 0.00000 4 4S 0.00000 0.33704 -0.15679 0.00000 0.00000 5 5PX 0.00002 0.00000 0.00000 0.00000 0.35815 6 5PY 0.00000 0.00000 0.00000 0.35815 0.00000 7 5PZ 0.00000 0.02336 0.09331 0.00000 0.00000 8 6PX 0.00012 0.00000 0.00000 0.00000 0.44386 9 6PY 0.00000 0.00000 0.00000 0.44386 0.00000 10 6PZ 0.00000 0.04379 0.11850 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.31091 12 7PY 0.00000 0.00000 0.00000 0.31091 0.00000 13 7PZ 0.00000 0.01361 0.05793 0.00000 0.00000 14 8D 0 0.00000 0.00107 0.00292 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00261 16 8D-1 0.00000 0.00000 0.00000 0.00261 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 19 9D 0 0.00000 0.00990 0.01198 0.00000 0.00000 20 9D+1 0.00012 0.00000 0.00000 0.00000 0.01912 21 9D-1 0.00000 0.00000 0.00000 0.01912 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00232 0.00204 0.00000 0.00000 25 10F+1 0.00002 0.00000 0.00000 0.00000 0.00428 26 10F-1 0.00000 0.00000 0.00000 0.00428 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 Cl 1S 0.00000 0.01842 0.08037 0.00000 0.00000 32 2S 0.00000 -0.06363 -0.29118 0.00000 0.00000 33 3S 0.00000 0.13176 0.59905 0.00000 0.00000 34 4S 0.00000 0.00811 0.07000 0.00000 0.00000 35 5S 0.00000 0.04698 0.34137 0.00000 0.00000 36 6PX 0.97391 0.00000 0.00000 0.00000 -0.08386 37 6PY 0.00000 0.00000 0.00000 -0.08386 0.00000 38 6PZ 0.00000 0.03806 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0.65438 0.32719 0.32719 0.00000 36 6PX 1.96467 0.98233 0.98233 0.00000 37 6PY 1.96467 0.98233 0.98233 0.00000 38 6PZ 1.94850 0.97425 0.97425 0.00000 39 7PX 1.10450 0.55225 0.55225 0.00000 40 7PY 1.10450 0.55225 0.55225 0.00000 41 7PZ 0.45884 0.22942 0.22942 0.00000 42 8PX 0.42109 0.21055 0.21055 0.00000 43 8PY 0.42109 0.21055 0.21055 0.00000 44 8PZ 0.18736 0.09368 0.09368 0.00000 45 9PX 0.51387 0.25693 0.25693 0.00000 46 9PY 0.51387 0.25693 0.25693 0.00000 47 9PZ 0.07146 0.03573 0.03573 0.00000 48 10D 0 0.01768 0.00884 0.00884 0.00000 49 10D+1 0.00354 0.00177 0.00177 0.00000 50 10D-1 0.00354 0.00177 0.00177 0.00000 51 10D+2 0.00000 0.00000 0.00000 0.00000 52 10D-2 0.00000 0.00000 0.00000 0.00000 53 11D 0 0.03332 0.01666 0.01666 0.00000 54 11D+1 0.01843 0.00921 0.00921 0.00000 55 11D-1 0.01843 0.00921 0.00921 0.00000 56 11D+2 0.00000 0.00000 0.00000 0.00000 57 11D-2 0.00000 0.00000 0.00000 0.00000 58 12F 0 0.00836 0.00418 0.00418 0.00000 59 12F+1 0.00366 0.00183 0.00183 0.00000 60 12F-1 0.00366 0.00183 0.00183 0.00000 61 12F+2 0.00000 0.00000 0.00000 0.00000 62 12F-2 0.00000 0.00000 0.00000 0.00000 63 12F+3 0.00000 0.00000 0.00000 0.00000 64 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.165441 0.094311 2 Cl 0.094311 16.645936 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F -0.259752 0.000000 2 Cl 0.259752 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F -0.259752 0.000000 2 Cl 0.259752 0.000000 Electronic spatial extent (au): = 94.3754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2597 Tot= 1.2597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3191 YY= -17.3191 ZZ= -16.0231 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4320 YY= -0.4320 ZZ= 0.8640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0380 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2353 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2353 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5208 YYYY= -16.5208 ZZZZ= -63.3994 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5069 XXZZ= -14.7131 YYZZ= -14.7131 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.928569409744D+01 E-N=-1.430808824942D+03 KE= 5.587579548248D+02 Symmetry A1 KE= 4.535207692321D+02 Symmetry A2 KE= 1.351837438662D-50 Symmetry B1 KE= 5.261859279635D+01 Symmetry B2 KE= 5.261859279635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.937474 137.136716 2 O -26.352988 37.249093 3 O -10.654879 21.799948 4 O -8.122232 20.600871 5 O -8.118201 20.674679 6 O -8.118201 20.674679 7 O -1.632035 3.754945 8 O -1.104979 3.316897 9 O -0.719718 2.991648 10 O -0.719718 2.991648 11 O -0.693017 2.901915 12 O -0.493469 2.642969 13 O -0.493469 2.642969 14 V 0.060189 2.640569 15 V 0.467094 1.340357 16 V 0.467094 1.340357 17 V 0.473229 1.965645 18 V 0.571213 2.370450 19 V 0.616694 1.388373 20 V 0.616694 1.388373 21 V 0.643943 1.735518 22 V 0.643943 1.735518 23 V 0.776593 1.871241 24 V 1.020885 2.190624 25 V 1.020885 2.190624 26 V 1.045806 2.720591 27 V 1.720799 3.444921 28 V 2.024721 3.101415 29 V 2.024721 3.101415 30 V 2.099513 3.220212 31 V 2.099513 3.220212 32 V 2.158426 4.182725 33 V 2.198623 4.165147 34 V 2.198623 4.165147 35 V 2.211826 3.806748 36 V 2.211826 3.806748 37 V 2.364738 3.176960 38 V 2.364738 3.176960 39 V 2.469882 3.331919 40 V 2.469882 3.331919 41 V 2.485585 6.607116 42 V 2.503101 8.140578 43 V 2.503101 8.140578 44 V 2.738579 5.341247 45 V 3.022509 4.199354 46 V 3.022509 4.199354 47 V 3.429708 6.927128 48 V 4.597838 13.479341 49 V 5.085222 12.004140 50 V 5.085222 12.004140 51 V 5.775397 12.375984 52 V 7.346863 8.648759 53 V 7.346863 8.648759 54 V 7.366018 8.626749 55 V 7.366018 8.626749 56 V 7.425926 8.814737 57 V 7.425926 8.814737 58 V 7.511227 9.203589 59 V 8.832558 12.441963 60 V 8.832558 12.441963 61 V 9.043116 12.627456 62 V 9.043116 12.627456 63 V 9.346986 15.102160 64 V 11.049183 32.320444 Total kinetic energy from orbitals= 5.587579548248D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1F1\LOOS\27-Mar-2019\0\ \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ver sion=ES64L-G09RevD.01\State=1-SG\HF=-558.9001224\MP2=-559.3458411\MP3= -559.3597011\PUHF=-558.9001224\PMP2-0=-559.3458411\MP4SDQ=-559.3649662 \CCSD=-559.3632684\CCSD(T)=-559.3798207\RMSD=8.794e-09\PG=C*V [C*(F1Cl 1)]\\@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 3.6 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 00:23:35 2019.