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/42184/Gau-43529.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43530. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Mar 29 11:51:18 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 Mar 29 11:51:19 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 Mar 29 11:51:19 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 15 primitive shells out of 67 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.8349000000D+06 0.2316494015D-04 0.1250000000D+06 0.1801097430D-03 0.2843000000D+05 0.9475686925D-03 0.8033000000D+04 0.4000449234D-02 0.2608000000D+04 0.1445919185D-01 0.9339000000D+03 0.4564357103D-01 0.3600000000D+03 0.1231873972D+00 0.1470000000D+03 0.2641281767D+00 0.6288000000D+02 0.3822359007D+00 0.2760000000D+02 0.2697807531D+00 0.1108000000D+02 0.4857489324D-01 Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2608000000D+04 -0.6970877274D-04 0.9339000000D+03 -0.8491693928D-03 0.3600000000D+03 -0.6405022531D-02 0.1470000000D+03 -0.3556829129D-01 0.6288000000D+02 -0.1339729776D+00 0.2760000000D+02 -0.2201523421D+00 0.1108000000D+02 0.2902637485D+00 0.5075000000D+01 0.9074003661D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2608000000D+04 0.1262712274D-04 0.9339000000D+03 -0.3510567898D-04 0.1470000000D+03 -0.1054873071D-02 0.6288000000D+02 -0.5335805974D-03 0.2760000000D+02 -0.8686986117D-03 0.1108000000D+02 0.4280503196D-02 0.5075000000D+01 -0.2647564896D+00 0.2278000000D+01 -0.7596222548D+00 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.7775000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3527000000D+00 0.1000000000D+01 Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1431000000D+00 0.1000000000D+01 Atom Cl1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1703000000D+04 0.4943534997D-03 0.4036000000D+03 0.4226245766D-02 0.1303000000D+03 0.2236942945D-01 0.4905000000D+02 0.8369700941D-01 0.2026000000D+02 0.2249360724D+00 0.8787000000D+01 0.3965916640D+00 0.3919000000D+01 0.4304576270D+00 Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1303000000D+03 -0.1591934648D-02 0.4905000000D+02 -0.9283088037D-02 0.2026000000D+02 -0.6682958522D-01 0.8787000000D+01 -0.1488036939D+00 0.3919000000D+01 -0.3823112747D+00 0.1765000000D+01 0.1324719604D+01 Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.7207000000D+00 0.1000000000D+01 Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.2839000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.1060000000D+00 0.1000000000D+01 Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.2540000000D+00 0.1000000000D+01 Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.6280000000D+00 0.1000000000D+01 Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.1551000000D+01 0.1000000000D+01 Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.4230000000D+00 0.1000000000D+01 Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.1089000000D+01 0.1000000000D+01 Atom Cl1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 0.8270000000D+00 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 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 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 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. 59 basis functions, 131 primitive gaussians, 74 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 Mar 29 11:51:19 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= 59 RedAO= T EigKep= 2.19D-02 NBF= 15 5 5 5 2 9 9 9 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 Leave Link 302 at Fri Mar 29 11:51:20 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 11:51:22 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+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= -458.977077497548 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) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Fri Mar 29 11:51:23 2019, MaxMem= 33554432 cpu: 0.3 (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=6165383. IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 LenX= 33102763 LenY= 33096846 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= 1770 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= -459.460400845826 DIIS: error= 1.04D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -459.460400845826 IErMin= 1 ErrMin= 1.04D-01 ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 GapD= 0.543 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.16D-03 MaxDP=6.21D-02 OVMax= 7.02D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.471390055863 Delta-E= -0.010989210037 Rises=F Damp=T DIIS: error= 5.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -459.471390055863 IErMin= 2 ErrMin= 5.00D-02 ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 1.74D-01 IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 Coeff-Com: -0.900D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.450D+00 0.145D+01 Gap= 0.522 Goal= None Shift= 0.000 RMSDP=9.70D-04 MaxDP=2.49D-02 DE=-1.10D-02 OVMax= 4.85D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.482508306961 Delta-E= -0.011118251098 Rises=F Damp=F DIIS: error= 7.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -459.482508306961 IErMin= 3 ErrMin= 7.08D-03 ErrMax= 7.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 4.08D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.08D-02 Coeff-Com: -0.259D+00 0.524D+00 0.735D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.240D+00 0.487D+00 0.754D+00 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=6.24D-04 MaxDP=3.04D-02 DE=-1.11D-02 OVMax= 2.51D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.483191912352 Delta-E= -0.000683605390 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -459.483191912352 IErMin= 4 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 5.03D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: -0.158D-01 0.288D-01-0.217D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D-01 0.283D-01-0.214D+00 0.120D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=6.85D-03 DE=-6.84D-04 OVMax= 7.32D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.483236307513 Delta-E= -0.000044395161 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -459.483236307513 IErMin= 5 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.03D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.126D-01 0.255D-01 0.333D-01-0.178D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.126D-01 0.255D-01 0.332D-01-0.178D+00 0.113D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=4.97D-04 DE=-4.44D-05 OVMax= 5.97D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.483237005418 Delta-E= -0.000000697905 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -459.483237005418 IErMin= 6 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 8.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01 Coeff: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=5.32D-04 DE=-6.98D-07 OVMax= 5.17D-04 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.483237179702 Delta-E= -0.000000174285 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -459.483237179702 IErMin= 7 ErrMin= 3.92D-06 ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00 Coeff-Com: 0.112D+01 Coeff: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00 Coeff: 0.112D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=9.24D-06 DE=-1.74D-07 OVMax= 1.11D-05 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.483237180091 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -459.483237180091 IErMin= 8 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02 Coeff-Com: -0.164D+00 0.116D+01 Coeff: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02 Coeff: -0.164D+00 0.116D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=9.40D-08 MaxDP=3.16D-06 DE=-3.88D-10 OVMax= 3.37D-06 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.483237180102 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -459.483237180102 IErMin= 9 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 6.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03 Coeff-Com: 0.160D-01-0.153D+00 0.114D+01 Coeff: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03 Coeff: 0.160D-01-0.153D+00 0.114D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=1.53D-07 DE=-1.11D-11 OVMax= 1.12D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -459.483237180 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 4.594840398078D+02 PE=-1.094354309623D+03 EE= 1.753870326347D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Mar 29 11:51:28 2019, MaxMem= 33554432 cpu: 1.9 (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= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+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 6.02D-06 Largest core mixing into a valence orbital is 2.20D-06 Largest valence mixing into a core orbital is 6.23D-06 Largest core mixing into a valence orbital is 2.36D-06 Range of M.O.s used for correlation: 2 59 NBasis= 59 NAE= 9 NBE= 8 NFC= 1 NFV= 0 NROrb= 58 NOA= 8 NOB= 7 NVA= 50 NVB= 51 Singles contribution to E2= -0.3720592714D-02 Leave Link 801 at Fri Mar 29 11:51:30 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 8 LenV= 33191102 LASXX= 88944 LTotXX= 88944 LenRXX= 88944 LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600 NonZer= 1405920 LenScr= 2621440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3997984 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= 33191102 LASXX= 78917 LTotXX= 78917 LenRXX= 1126650 LTotAB= 63393 MaxLAS= 1126650 LenRXY= 63393 NonZer= 1230180 LenScr= 2359296 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3549339 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 = 0.1007398410D-01 E2= -0.3559546834D-01 alpha-beta T2 = 0.4725566173D-01 E2= -0.1823559632D+00 beta-beta T2 = 0.5138493701D-02 E2= -0.2176073143D-01 ANorm= 0.1031766352D+01 E2 = -0.2434327557D+00 EUMP2 = -0.45972666993579D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.45948323718D+03 E(PMP2)= -0.45972666994D+03 Leave Link 804 at Fri Mar 29 11:51:39 2019, MaxMem= 33554432 cpu: 6.6 (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=6087891. 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= 1770 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)= 0.24127507D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.7300269D-02 conv= 1.00D-05. RLE energy= -0.2383851922 E3= -0.19012218D-01 EROMP3= -0.45974568215D+03 E4(SDQ)= -0.85117555D-04 ROMP4(SDQ)= -0.45974576727D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23827570 E(Corr)= -459.72151288 NORM(A)= 0.10298447D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.7979036D-01 conv= 1.00D-05. RLE energy= -0.2426731355 DE(Corr)= -0.25689436 E(CORR)= -459.74013154 Delta=-1.86D-02 NORM(A)= 0.10313424D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.4699875D-01 conv= 1.00D-05. RLE energy= -0.2605639289 DE(Corr)= -0.25782042 E(CORR)= -459.74105760 Delta=-9.26D-04 NORM(A)= 0.10385648D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.6982427D-02 conv= 1.00D-05. RLE energy= -0.2612303978 DE(Corr)= -0.26160314 E(CORR)= -459.74484032 Delta=-3.78D-03 NORM(A)= 0.10390540D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 6.6895760D-03 conv= 1.00D-05. RLE energy= -0.2620170995 DE(Corr)= -0.26187520 E(CORR)= -459.74511238 Delta=-2.72D-04 NORM(A)= 0.10394403D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 5.7506072D-04 conv= 1.00D-05. RLE energy= -0.2620533064 DE(Corr)= -0.26204608 E(CORR)= -459.74528326 Delta=-1.71D-04 NORM(A)= 0.10394587D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.3736966D-04 conv= 1.00D-05. RLE energy= -0.2620559262 DE(Corr)= -0.26205529 E(CORR)= -459.74529247 Delta=-9.21D-06 NORM(A)= 0.10394598D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 4.0809924D-05 conv= 1.00D-05. RLE energy= -0.2620553861 DE(Corr)= -0.26205544 E(CORR)= -459.74529262 Delta=-1.53D-07 NORM(A)= 0.10394598D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.0665604D-05 conv= 1.00D-05. RLE energy= -0.2620555372 DE(Corr)= -0.26205555 E(CORR)= -459.74529273 Delta=-1.03D-07 NORM(A)= 0.10394599D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 2.5462062D-06 conv= 1.00D-05. RLE energy= -0.2620555475 DE(Corr)= -0.26205554 E(CORR)= -459.74529272 Delta= 7.86D-09 NORM(A)= 0.10394599D+01 CI/CC converged in 10 iterations to DelEn= 7.86D-09 Conv= 1.00D-07 ErrA1= 2.55D-06 Conv= 1.00D-05 Largest amplitude= 4.81D-02 Time for triples= 297.17 seconds. T4(CCSD)= -0.83255348D-02 T5(CCSD)= -0.11667968D-04 CCSD(T)= -0.45975362992D+03 Discarding MO integrals. Leave Link 913 at Fri Mar 29 13:23:19 2019, MaxMem= 33554432 cpu: 306.9 (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) (?C) (?C) (?B) (?C) (?A) (?B) (?A) (?A) (?C) (?C) (A2U) (?A) (?B) (?C) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?C) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.88921 -10.61237 -8.09699 -8.07347 -8.07347 Alpha occ. eigenvalues -- -1.13146 -0.56929 -0.50647 -0.50647 Alpha virt. eigenvalues -- 0.32063 0.34326 0.34326 0.39013 0.45763 Alpha virt. eigenvalues -- 0.47052 0.47052 0.50219 0.50219 1.48696 Alpha virt. eigenvalues -- 1.49375 1.50006 1.50006 1.50035 1.50035 Alpha virt. eigenvalues -- 1.51722 1.51722 1.53853 1.53853 1.54365 Alpha virt. eigenvalues -- 1.54365 1.59050 1.63578 1.63578 2.36550 Alpha virt. eigenvalues -- 3.85766 3.86197 3.86197 3.87466 3.87466 Alpha virt. eigenvalues -- 3.89524 3.89524 3.92325 3.92325 4.06257 Alpha virt. eigenvalues -- 4.07420 4.07420 4.11003 4.11003 4.21392 Alpha virt. eigenvalues -- 4.22090 4.22090 4.24184 4.24184 4.27623 Alpha virt. eigenvalues -- 4.27623 5.91279 5.96156 5.96156 21.89445 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -104.88921 -10.61237 -8.09699 -8.07347 -8.07347 1 1 Cl 1S 1.00024 0.28122 0.00000 0.00000 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0.00000 -0.56832 -0.04609 0.00000 5 5S 0.00000 0.00000 2.67795 0.17746 0.00000 6 6S 0.00000 0.00000 -2.29480 -0.13994 0.00000 7 7PX 0.11700 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.11700 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX -0.09379 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 -0.09379 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.06285 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.06285 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX -1.16000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 -1.16000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 1.49966 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 1.49966 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 -0.07359 0.95655 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 0.96074 25 12D+2 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1.99902 0.99951 0.99951 0.00000 2 2S 0.89474 0.44737 0.44737 0.00000 3 3S 1.03549 0.51774 0.51774 0.00000 4 4S 0.39405 0.19702 0.19702 0.00000 5 5S 1.17886 0.58943 0.58943 0.00000 6 6S 0.49779 0.24889 0.24889 0.00000 7 7PX 1.94841 0.97421 0.97421 0.00000 8 7PY 1.94841 0.97421 0.97421 0.00000 9 7PZ 1.92892 0.97425 0.95467 0.01957 10 8PX 0.11225 0.05613 0.05613 0.00000 11 8PY 0.11225 0.05613 0.05613 0.00000 12 8PZ 0.09720 0.05592 0.04128 0.01464 13 9PX 0.62407 0.31203 0.31203 0.00000 14 9PY 0.62407 0.31203 0.31203 0.00000 15 9PZ 0.33216 0.32827 0.00390 0.32437 16 10PX 0.96356 0.48178 0.48178 0.00000 17 10PY 0.96356 0.48178 0.48178 0.00000 18 10PZ 0.50061 0.50046 0.00015 0.50031 19 11PX 0.35161 0.17580 0.17580 0.00000 20 11PY 0.35161 0.17580 0.17580 0.00000 21 11PZ 0.14075 0.14075 0.00000 0.14074 22 12D 0 0.00006 0.00003 0.00003 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00027 0.00027 0.00000 0.00027 38 15F+1 0.00008 0.00004 0.00004 0.00000 39 15F-1 0.00008 0.00004 0.00004 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00009 0.00009 0.00000 0.00009 45 16F+1 0.00002 0.00001 0.00001 0.00000 46 16F-1 0.00002 0.00001 0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 59 17G-4 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): = 27.6125 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= -13.1136 YY= -13.1136 ZZ= -10.9125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7337 YY= -0.7337 ZZ= 1.4674 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= -15.2814 YYYY= -15.2814 ZZZZ= -10.7905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0938 XXZZ= -4.3447 YYZZ= -4.3447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.094354309959D+03 KE= 4.594840398078D+02 Symmetry AG KE= 3.240831699008D+02 Symmetry B1G KE=-3.721787189718D-54 Symmetry B2G KE= 4.268133790063D-37 Symmetry B3G KE= 4.268133790063D-37 Symmetry AU KE= 2.351609246043D-36 Symmetry B1U KE= 4.359471884018D+01 Symmetry B2U KE= 4.590307553340D+01 Symmetry B3U KE= 4.590307553340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -104.889207 137.137078 2 (A1G)--O -10.612369 21.798522 3 (T1U)--O -8.096992 20.669883 4 (T1U)--O -8.073467 20.669883 5 (T1U)--O -8.073467 20.601906 6 (A1G)--O -1.131458 3.105986 7 O -0.569285 2.281655 8 O -0.506474 2.281655 9 O -0.506474 2.390906 10 V 0.320633 0.903684 11 V 0.343260 0.978533 12 V 0.343260 0.978533 13 V 0.390128 1.355276 14 V 0.457629 1.067509 15 V 0.470520 1.063159 16 V 0.470520 1.063159 17 V 0.502188 1.061359 18 V 0.502188 1.061359 19 V 1.486957 1.859863 20 V 1.493750 2.889339 21 V 1.500056 1.838745 22 V 1.500056 1.838745 23 V 1.500354 2.891325 24 V 1.500354 2.891325 25 (A2U)--V 1.517222 1.822276 26 V 1.517222 1.822276 27 V 1.538526 2.893047 28 V 1.538526 2.893047 29 V 1.543649 1.821661 30 V 1.543649 1.821661 31 V 1.590500 4.315930 32 V 1.635785 4.356738 33 V 1.635785 4.356738 34 V 2.365501 8.322162 35 V 3.857662 4.560519 36 V 3.861967 4.557907 37 V 3.861967 4.557907 38 V 3.874662 4.552405 39 V 3.874662 4.552405 40 V 3.895245 4.548500 41 V 3.895245 4.548500 42 V 3.923250 4.548500 43 V 3.923250 4.548500 44 V 4.062566 6.986141 45 V 4.074204 6.988579 46 V 4.074204 6.988579 47 V 4.110032 6.994159 48 V 4.110032 6.994159 49 V 4.213923 5.786948 50 V 4.220904 5.786805 51 V 4.220904 5.786805 52 V 4.241836 5.786861 53 (A2U)--V 4.241836 5.786861 54 V 4.276234 5.787476 55 V 4.276234 5.787476 56 (T1U)--V 5.912790 13.412724 57 (T1U)--V 5.961562 13.359604 58 (T1U)--V 5.961562 13.359604 59 (A1G)--V 21.894446 36.654937 Total kinetic energy from orbitals= 4.618749461915D+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 -2.790131 -2.790131 5.580262 -------------------------------------------------------- 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 -2.7901 -146.029 -52.107 -48.710 1.0000 0.0000 0.0000 1 Cl(35) Bbb -2.7901 -146.029 -52.107 -48.710 0.0000 1.0000 0.0000 Bcc 5.5803 292.058 104.213 97.420 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 13:23:19 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Cl1(2)\LOOS\29-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ \0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4832372\MP2=-459.7266699\MP3 =-459.7456822\PUHF=-459.4832372\PMP2-0=-459.7266699\MP4SDQ=-459.745767 3\CCSD=-459.7452927\CCSD(T)=-459.7536299\RMSD=4.477e-09\PG=OH [O(Cl1)] \\@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 5 minutes 18.1 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 13:23:20 2019.