Entering Gaussian System, Link 0=g09 Input=ClO.inp Output=ClO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-123964.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123965. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl O 1 R Variables: R 1.59263 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= 35 16 AtmWgt= 34.9688527 15.9949146 NucSpn= 3 0 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 0.0000000 AtZNuc= 17.0000000 8.0000000 Leave Link 101 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 1.5 (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 2 8 0 0.000000 0.000000 1.592628 --------------------------------------------------------------------- Stoichiometry ClO(2) Framework group C*V[C*(OCl)] 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 17 0 0.000000 0.000000 0.509641 2 8 0 0.000000 0.000000 -1.082987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 Leave Link 202 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 94 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 0.9768000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 0.1625000000D+00 0.1000000000D+01 Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.963081677229 0.5910000000D-01 0.1000000000D+01 Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.963081677229 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.963081677229 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.963081677229 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.963081677229 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.963081677229 0.4190000000D-01 0.1000000000D+01 Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.963081677229 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.963081677229 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.963081677229 0.1350000000D+00 0.1000000000D+01 Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.963081677229 0.7060000000D+00 0.1000000000D+01 Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.963081677229 0.3120000000D+00 0.1000000000D+01 Atom O2 Shell 17 S 7 bf 51 - 51 0.000000000000 0.000000000000 -2.046548564111 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 18 S 6 bf 52 - 52 0.000000000000 0.000000000000 -2.046548564111 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.046548564111 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.046548564111 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -2.046548564111 0.7376000000D-01 0.1000000000D+01 Atom O2 Shell 22 P 3 bf 56 - 58 0.000000000000 0.000000000000 -2.046548564111 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 -2.046548564111 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 -2.046548564111 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 -2.046548564111 0.5974000000D-01 0.1000000000D+01 Atom O2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 -2.046548564111 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 -2.046548564111 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 -2.046548564111 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 -2.046548564111 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 -2.046548564111 0.5000000000D+00 0.1000000000D+01 There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 96 basis functions, 186 primitive gaussians, 114 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 45.1882753343 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 Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 2.3 (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= 96 RedAO= T EigKep= 1.25D-03 NBF= 40 10 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23 Leave Link 302 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -533.851601127879 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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Leave Link 401 at Fri Apr 5 04:25:50 2019, MaxMem= 13421772800 cpu: 8.9 (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=13689967. IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913 LenX= 13416149913 LenY= 13416136476 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.135997950758 DIIS: error= 4.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.135997950758 IErMin= 1 ErrMin= 4.70D-02 ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.276 Goal= None Shift= 0.000 GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.21D-03 MaxDP=1.55D-01 OVMax= 1.83D-01 Cycle 2 Pass 1 IDiag 1: E= -534.187634134336 Delta-E= -0.051636183578 Rises=F Damp=T DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.187634134336 IErMin= 2 ErrMin= 1.97D-02 ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 3.23D-01 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 Coeff-Com: -0.106D+00 0.111D+01 Coeff-En: 0.621D-01 0.938D+00 Coeff: -0.725D-01 0.107D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=4.29D-02 DE=-5.16D-02 OVMax= 2.25D-01 Cycle 3 Pass 1 IDiag 1: E= -534.254148876476 Delta-E= -0.066514742139 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.254148876476 IErMin= 3 ErrMin= 1.65D-02 ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 6.65D-02 IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01 Coeff-Com: -0.204D+00 0.388D+00 0.816D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.170D+00 0.324D+00 0.846D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=5.65D-02 DE=-6.65D-02 OVMax= 8.69D-02 Cycle 4 Pass 1 IDiag 1: E= -534.278442156057 Delta-E= -0.024293279581 Rises=F Damp=F DIIS: error= 8.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.278442156057 IErMin= 4 ErrMin= 8.76D-03 ErrMax= 8.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.76D-02 Coeff-Com: 0.179D-01-0.503D-01 0.347D+00 0.685D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.164D-01-0.459D-01 0.317D+00 0.712D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.78D-04 MaxDP=1.81D-02 DE=-2.43D-02 OVMax= 1.88D-02 Cycle 5 Pass 1 IDiag 1: E= -534.286193530357 Delta-E= -0.007751374300 Rises=F Damp=F DIIS: error= 6.32D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.286193530357 IErMin= 5 ErrMin= 6.32D-03 ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 5.98D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 Coeff-Com: 0.341D-01-0.720D-01 0.190D+00 0.758D-01 0.772D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.320D-01-0.675D-01 0.178D+00 0.710D-01 0.787D+00 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=1.72D-02 DE=-7.75D-03 OVMax= 1.23D-02 Cycle 6 Pass 1 IDiag 1: E= -534.290757196372 Delta-E= -0.004563666015 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.290757196372 IErMin= 6 ErrMin= 5.69D-03 ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: 0.167D-01-0.377D-01 0.213D+00 0.552D-01-0.481D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.157D-01-0.356D-01 0.201D+00 0.521D-01-0.454D+00 0.122D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=1.33D-02 DE=-4.56D-03 OVMax= 1.30D-02 Cycle 7 Pass 1 IDiag 1: E= -534.294257660471 Delta-E= -0.003500464100 Rises=F Damp=F DIIS: error= 4.57D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.294257660471 IErMin= 7 ErrMin= 4.57D-03 ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 1.82D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 Coeff-Com: -0.536D-03-0.149D-02 0.164D+00 0.885D-01-0.634D+00-0.512D+00 Coeff-Com: 0.190D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.511D-03-0.142D-02 0.156D+00 0.844D-01-0.605D+00-0.489D+00 Coeff: 0.185D+01 Gap= 0.236 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=1.79D-02 DE=-3.50D-03 OVMax= 2.09D-02 Cycle 8 Pass 1 IDiag 1: E= -534.297811745333 Delta-E= -0.003554084862 Rises=F Damp=F DIIS: error= 2.47D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.297811745333 IErMin= 8 ErrMin= 2.47D-03 ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: -0.490D-02 0.125D-01 0.121D-01-0.481D-01 0.548D+00-0.160D+01 Coeff-Com: 0.660D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D-02 0.121D-01 0.118D-01-0.469D-01 0.535D+00-0.156D+01 Coeff: 0.644D+00 0.141D+01 Gap= 0.238 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=1.17D-02 DE=-3.55D-03 OVMax= 1.79D-02 Cycle 9 Pass 1 IDiag 1: E= -534.298631443570 Delta-E= -0.000819698236 Rises=F Damp=F DIIS: error= 5.98D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.298631443570 IErMin= 9 ErrMin= 5.98D-04 ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 Coeff-Com: -0.113D-01 0.204D-01 0.222D-01-0.253D-01-0.963D-01 0.652D+00 Coeff-Com: -0.489D+00-0.258D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.203D-01 0.220D-01-0.251D-01-0.958D-01 0.648D+00 Coeff: -0.486D+00-0.257D+00 0.118D+01 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=5.70D-03 DE=-8.20D-04 OVMax= 6.28D-03 Cycle 10 Pass 1 IDiag 1: E= -534.298594792940 Delta-E= 0.000036650629 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -534.298631443570 IErMin=10 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01 Coeff-Com: 0.865D-02-0.448D-01 0.384D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01 Coeff: 0.865D-02-0.448D-01 0.384D+00 0.664D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=4.33D-03 DE= 3.67D-05 OVMax= 3.45D-03 Cycle 11 Pass 1 IDiag 1: E= -534.298659580453 Delta-E= -0.000064787512 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.298659580453 IErMin=11 ErrMin= 2.01D-04 ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 4.16D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: 0.101D-03 0.141D-03-0.493D-02-0.452D-02 0.199D-01 0.212D-01 Coeff-Com: -0.829D-02-0.883D-01-0.168D+00 0.103D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D-03 0.141D-03-0.492D-02-0.451D-02 0.198D-01 0.212D-01 Coeff: -0.827D-02-0.882D-01-0.167D+00 0.103D+00 0.113D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=7.97D-04 DE=-6.48D-05 OVMax= 1.34D-03 Cycle 12 Pass 1 IDiag 1: E= -534.298662764716 Delta-E= -0.000003184264 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.298662764716 IErMin=12 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01 Coeff-Com: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00 Coeff: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01 Coeff: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.79D-04 DE=-3.18D-06 OVMax= 1.87D-04 Cycle 13 Pass 1 IDiag 1: E= -534.298662859858 Delta-E= -0.000000095142 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.298662859858 IErMin=13 ErrMin= 5.93D-06 ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 5.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02 Coeff-Com: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01 Coeff-Com: 0.978D+00 Coeff: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02 Coeff: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01 Coeff: 0.978D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=5.42D-05 DE=-9.51D-08 OVMax= 5.97D-05 Cycle 14 Pass 1 IDiag 1: E= -534.298662862205 Delta-E= -0.000000002347 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -534.298662862205 IErMin=14 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02 Coeff-Com: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01 Coeff-Com: 0.687D-01 0.985D+00 Coeff: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02 Coeff: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01 Coeff: 0.687D-01 0.985D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=1.33D-05 DE=-2.35D-09 OVMax= 2.14D-05 Cycle 15 Pass 1 IDiag 1: E= -534.298662864724 Delta-E= -0.000000002518 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -534.298662864724 IErMin=15 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04 Coeff-Com: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01 Coeff-Com: -0.475D-01 0.148D-01 0.104D+01 Coeff: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04 Coeff: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01 Coeff: -0.475D-01 0.148D-01 0.104D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.66D-06 DE=-2.52D-09 OVMax= 1.16D-05 Cycle 16 Pass 1 IDiag 1: E= -534.298662865083 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.298662865083 IErMin=16 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04 Coeff-Com: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03 Coeff-Com: -0.298D-02-0.470D-01-0.334D-01 0.108D+01 Coeff: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04 Coeff: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03 Coeff: -0.298D-02-0.470D-01-0.334D-01 0.108D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=2.68D-06 DE=-3.59D-10 OVMax= 2.51D-06 Cycle 17 Pass 1 IDiag 1: E= -534.298662865122 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -534.298662865122 IErMin=17 ErrMin= 3.80D-08 ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-14 BMatP= 4.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04 Coeff-Com: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02 Coeff-Com: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01 Coeff: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04 Coeff: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02 Coeff: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.77D-09 MaxDP=2.74D-07 DE=-3.98D-11 OVMax= 4.25D-07 SCF Done: E(ROHF) = -534.298662865 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.342379577435D+02 PE=-1.361961439744D+03 EE= 2.482365438013D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 04:25:54 2019, MaxMem= 13421772800 cpu: 91.9 (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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 4.05D-04 Largest core mixing into a valence orbital is 1.38D-04 Largest valence mixing into a core orbital is 4.08D-04 Largest core mixing into a valence orbital is 1.34D-04 Range of M.O.s used for correlation: 7 96 NBasis= 96 NAE= 13 NBE= 12 NFC= 6 NFV= 0 NROrb= 90 NOA= 7 NOB= 6 NVA= 83 NVB= 84 **** Warning!!: The largest alpha MO coefficient is 0.10078723D+02 **** Warning!!: The largest beta MO coefficient is 0.10058627D+02 Singles contribution to E2= -0.4420879093D-02 Leave Link 801 at Fri Apr 5 04:25:55 2019, MaxMem= 13421772800 cpu: 16.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 13421333495 LASXX= 609939 LTotXX= 609939 LenRXX= 609939 LTotAB= 638221 MaxLAS= 4129650 LenRXY= 4129650 NonZer= 4316130 LenScr= 6881280 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 11620869 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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= 6 LenV= 13421333495 LASXX= 527923 LTotXX= 527923 LenRXX= 3539700 LTotAB= 469200 MaxLAS= 3539700 LenRXY= 469200 NonZer= 3699540 LenScr= 5963776 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 9972676 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1613560689D-01 E2= -0.5564022115D-01 alpha-beta T2 = 0.8676656152D-01 E2= -0.2969987350D+00 beta-beta T2 = 0.1532608310D-01 E2= -0.4348071867D-01 ANorm= 0.1058584374D+01 E2 = -0.4005405539D+00 EUMP2 = -0.53469920341907D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.53429866287D+03 E(PMP2)= -0.53469920342D+03 Leave Link 804 at Fri Apr 5 04:26:00 2019, MaxMem= 13421772800 cpu: 115.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=13630267. 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= 4656 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= 120 NAB= 42 NAA= 21 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. MP4(R+Q)= 0.31954200D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.9860306D-02 conv= 1.00D-05. RLE energy= -0.3902663350 E3= -0.21488285D-01 EROMP3= -0.53472069170D+03 E4(SDQ)= -0.52152930D-02 ROMP4(SDQ)= -0.53472590700D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38999143 E(Corr)= -534.68865430 NORM(A)= 0.10547245D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 4.1931575D-01 conv= 1.00D-05. RLE energy= -0.3961107742 DE(Corr)= -0.41127897 E(CORR)= -534.70994184 Delta=-2.13D-02 NORM(A)= 0.10567815D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.2038525D-01 conv= 1.00D-05. RLE energy= -0.4081049126 DE(Corr)= -0.41476136 E(CORR)= -534.71342423 Delta=-3.48D-03 NORM(A)= 0.10626857D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.2252072D-01 conv= 1.00D-05. RLE energy= -0.4608815248 DE(Corr)= -0.41847725 E(CORR)= -534.71714012 Delta=-3.72D-03 NORM(A)= 0.11310241D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.8389825D-01 conv= 1.00D-05. RLE energy= -0.4542168107 DE(Corr)= -0.44284150 E(CORR)= -534.74150436 Delta=-2.44D-02 NORM(A)= 0.11353139D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.6682175D-01 conv= 1.00D-05. RLE energy= -0.4299787287 DE(Corr)= -0.44114993 E(CORR)= -534.73981279 Delta= 1.69D-03 NORM(A)= 0.10950726D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.4432316D-02 conv= 1.00D-05. RLE energy= -0.4308061867 DE(Corr)= -0.43031217 E(CORR)= -534.72897504 Delta= 1.08D-02 NORM(A)= 0.10977099D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 6.8777501D-03 conv= 1.00D-05. RLE energy= -0.4306030789 DE(Corr)= -0.43065166 E(CORR)= -534.72931453 Delta=-3.39D-04 NORM(A)= 0.10974976D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.5333429D-03 conv= 1.00D-05. RLE energy= -0.4305739089 DE(Corr)= -0.43059405 E(CORR)= -534.72925691 Delta= 5.76D-05 NORM(A)= 0.10974214D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.0865941D-03 conv= 1.00D-05. RLE energy= -0.4305736902 DE(Corr)= -0.43057565 E(CORR)= -534.72923851 Delta= 1.84D-05 NORM(A)= 0.10974117D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.8845609D-04 conv= 1.00D-05. RLE energy= -0.4305696416 DE(Corr)= -0.43057018 E(CORR)= -534.72923305 Delta= 5.46D-06 NORM(A)= 0.10974099D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.5250216D-04 conv= 1.00D-05. RLE energy= -0.4305730822 DE(Corr)= -0.43057186 E(CORR)= -534.72923473 Delta=-1.68D-06 NORM(A)= 0.10974141D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 5.4136339D-05 conv= 1.00D-05. RLE energy= -0.4305720633 DE(Corr)= -0.43057207 E(CORR)= -534.72923493 Delta=-2.05D-07 NORM(A)= 0.10974164D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.3167503D-05 conv= 1.00D-05. RLE energy= -0.4305728216 DE(Corr)= -0.43057257 E(CORR)= -534.72923543 Delta=-4.97D-07 NORM(A)= 0.10974187D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.1913243D-05 conv= 1.00D-05. RLE energy= -0.4305728505 DE(Corr)= -0.43057269 E(CORR)= -534.72923555 Delta=-1.20D-07 NORM(A)= 0.10974203D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 7.9182388D-06 conv= 1.00D-05. RLE energy= -0.4305729660 DE(Corr)= -0.43057290 E(CORR)= -534.72923577 Delta=-2.16D-07 NORM(A)= 0.10974210D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 4.2481185D-06 conv= 1.00D-05. RLE energy= -0.4305730647 DE(Corr)= -0.43057299 E(CORR)= -534.72923586 Delta=-9.21D-08 NORM(A)= 0.10974216D+01 CI/CC converged in 17 iterations to DelEn=-9.21D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 11 13 0.212586D+00 Largest amplitude= 2.13D-01 Time for triples= 65427.89 seconds. T4(CCSD)= -0.21279491D-01 T5(CCSD)= 0.22501584D-02 CCSD(T)= -0.53474826519D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 05:16:02 2019, MaxMem= 13421772800 cpu: 68966.7 (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) (?A) (SG) (?A) (?A) (?A) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (?C) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (?D) (?D) (?E) (?D) (?D) (?E) (?E) (PI) (PI) (SG) (?F) (PHI) (PHI) (?F) (?F) (PI) (PI) (?G) (?G) (?G) (?G) (PI) (PI) (?G) (?G) (PI) (PI) (PI) (PI) (PHI) (PHI) (?H) (?H) (?H) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (?D) (?D) (?I) (?I) (?D) (?I) (?D) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357 Alpha occ. eigenvalues -- -8.10078 -1.46939 -1.06484 -0.73199 -0.66599 Alpha occ. eigenvalues -- -0.65968 -0.48246 -0.45833 Alpha virt. eigenvalues -- 0.06186 0.10792 0.10828 0.11074 0.15666 Alpha virt. eigenvalues -- 0.18414 0.18696 0.19396 0.32686 0.32765 Alpha virt. eigenvalues -- 0.32992 0.40975 0.41896 0.50662 0.59290 Alpha virt. eigenvalues -- 0.59967 0.63485 0.69138 0.69148 0.73739 Alpha virt. eigenvalues -- 0.76122 0.77452 0.88383 0.88388 0.90832 Alpha virt. eigenvalues -- 0.93132 1.00054 1.08420 1.10408 1.12795 Alpha virt. eigenvalues -- 1.14289 1.15911 1.15913 1.27417 1.27445 Alpha virt. eigenvalues -- 1.49261 1.50266 1.71201 1.97668 2.04944 Alpha virt. eigenvalues -- 2.04946 2.08628 2.08691 2.20295 2.23566 Alpha virt. eigenvalues -- 2.31097 2.31319 2.34183 2.42120 2.46563 Alpha virt. eigenvalues -- 2.47876 2.50814 2.50844 2.59190 2.60480 Alpha virt. eigenvalues -- 2.91968 2.93092 3.02037 3.02038 3.05963 Alpha virt. eigenvalues -- 3.05988 3.11284 3.29057 3.38253 3.40348 Alpha virt. eigenvalues -- 3.51160 4.22346 4.28862 5.01440 6.32889 Alpha virt. eigenvalues -- 6.40633 6.40642 6.51486 6.51878 6.68473 Alpha virt. eigenvalues -- 6.72334 6.73231 6.92777 6.92828 7.12623 Alpha virt. eigenvalues -- 7.18565 7.57449 11.32113 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357 1 1 Cl 1S 0.99954 0.00002 -0.28120 -0.00182 0.00000 2 2S 0.00195 0.00023 0.97889 0.00700 0.00000 3 3S 0.00018 0.00050 -0.00730 -0.00129 0.00000 4 4S -0.00042 -0.00048 0.07938 -0.00174 0.00000 5 5S 0.00010 -0.00156 0.00060 0.01144 0.00000 6 6S 0.00007 -0.00051 -0.00119 0.00318 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97372 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00008 0.00002 -0.00540 0.97158 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00558 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ -0.00015 -0.00046 0.00167 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0.00000 92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 12D+2 0.00002 82 12D-2 0.00000 0.00000 83 13F 0 0.00000 0.00000 0.00008 84 13F+1 0.00000 0.00000 0.00000 0.00003 85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 90 14F 0 0.00000 0.00000 0.00005 0.00000 0.00000 91 14F+1 0.00000 0.00000 0.00000 0.00004 0.00000 92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 13F+2 0.00000 87 13F-2 0.00000 0.00000 88 13F+3 0.00000 0.00000 0.00001 89 13F-3 0.00000 0.00000 0.00000 0.00003 90 14F 0 0.00000 0.00000 0.00000 0.00000 0.00011 91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 95 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 96 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 91 92 93 94 95 91 14F+1 0.00015 92 14F-1 0.00000 0.00007 93 14F+2 0.00000 0.00000 0.00000 94 14F-2 0.00000 0.00000 0.00000 0.00000 95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00001 96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 96 96 14F-3 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.90378 0.95189 0.95189 0.00000 3 3S 1.16936 0.58468 0.58468 0.00000 4 4S 0.19709 0.09854 0.09854 0.00000 5 5S 0.64072 0.32036 0.32036 0.00000 6 6S 0.00612 0.00306 0.00306 0.00000 7 7PX 1.96420 0.98210 0.98210 0.00000 8 7PY 1.96264 0.98179 0.98085 0.00095 9 7PZ 1.95145 0.97572 0.97572 0.00000 10 8PX 1.09617 0.54808 0.54808 0.00000 11 8PY 1.04277 0.54427 0.49850 0.04577 12 8PZ 0.56137 0.28068 0.28068 0.00000 13 9PX 0.41794 0.20897 0.20897 0.00000 14 9PY 0.39284 0.20570 0.18714 0.01856 15 9PZ 0.24098 0.12049 0.12049 0.00000 16 10PX 0.49996 0.24998 0.24998 0.00000 17 10PY 0.48745 0.25132 0.23613 0.01519 18 10PZ 0.06963 0.03481 0.03481 0.00000 19 11PX 0.01184 0.00592 0.00592 0.00000 20 11PY 0.00888 0.00446 0.00442 0.00005 21 11PZ -0.00150 -0.00075 -0.00075 0.00000 22 12D 0 0.01921 0.00960 0.00960 0.00000 23 12D+1 0.00784 0.00392 0.00392 0.00000 24 12D-1 0.00364 0.00318 0.00047 0.00271 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 0.03002 0.01501 0.01501 0.00000 28 13D+1 0.02220 0.01110 0.01110 0.00000 29 13D-1 0.01009 0.00888 0.00121 0.00767 30 13D+2 0.00001 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00828 -0.00414 -0.00414 0.00000 33 14D+1 -0.00571 -0.00286 -0.00286 0.00000 34 14D-1 -0.00588 -0.00523 -0.00065 -0.00458 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 0.00607 0.00303 0.00303 0.00000 38 15F+1 0.00442 0.00221 0.00221 0.00000 39 15F-1 0.00255 0.00210 0.00045 0.00165 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 -0.00030 -0.00015 -0.00015 0.00000 45 16F+1 -0.00253 -0.00126 -0.00126 0.00000 46 16F-1 -0.00134 -0.00137 0.00003 -0.00139 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 0.00001 0.00000 0.00000 0.00000 50 16F-3 0.00001 0.00000 0.00000 0.00000 51 2 O 1S 1.96326 0.98163 0.98163 0.00000 52 2S 1.06108 0.53054 0.53054 0.00000 53 3S 0.25200 0.12600 0.12600 0.00000 54 4S 0.67993 0.33997 0.33997 0.00000 55 5S 0.02935 0.01467 0.01467 0.00000 56 6PX 0.55578 0.27789 0.27789 0.00000 57 6PY 0.30806 0.29246 0.01560 0.27687 58 6PZ 0.31210 0.15605 0.15605 0.00000 59 7PX 0.90005 0.45002 0.45002 0.00000 60 7PY 0.50432 0.47000 0.03431 0.43569 61 7PZ 0.59320 0.29660 0.29660 0.00000 62 8PX 0.50894 0.25447 0.25447 0.00000 63 8PY 0.26134 0.23090 0.03043 0.20047 64 8PZ 0.30164 0.15082 0.15082 0.00000 65 9PX 0.00765 0.00382 0.00382 0.00000 66 9PY 0.00174 0.00271 -0.00098 0.00369 67 9PZ -0.00025 -0.00012 -0.00012 0.00000 68 10D 0 0.00139 0.00070 0.00070 0.00000 69 10D+1 0.00038 0.00019 0.00019 0.00000 70 10D-1 0.00039 0.00020 0.00018 0.00002 71 10D+2 0.00000 0.00000 0.00000 0.00000 72 10D-2 0.00000 0.00000 0.00000 0.00000 73 11D 0 0.01477 0.00739 0.00739 0.00000 74 11D+1 0.00534 0.00267 0.00267 0.00000 75 11D-1 0.00678 0.00315 0.00363 -0.00048 76 11D+2 0.00001 0.00000 0.00000 0.00000 77 11D-2 0.00000 0.00000 0.00000 0.00000 78 12D 0 0.00357 0.00178 0.00178 0.00000 79 12D+1 0.00409 0.00204 0.00204 0.00000 80 12D-1 0.01109 0.00426 0.00683 -0.00257 81 12D+2 0.00002 0.00001 0.00001 0.00000 82 12D-2 0.00000 0.00000 0.00000 0.00000 83 13F 0 0.00069 0.00034 0.00034 0.00000 84 13F+1 0.00025 0.00013 0.00013 0.00000 85 13F-1 0.00025 0.00013 0.00013 0.00000 86 13F+2 0.00001 0.00000 0.00000 0.00000 87 13F-2 0.00000 0.00000 0.00000 0.00000 88 13F+3 0.00002 0.00001 0.00001 0.00000 89 13F-3 0.00004 0.00004 0.00000 0.00003 90 14F 0 0.00153 0.00076 0.00076 0.00000 91 14F+1 0.00117 0.00058 0.00058 0.00000 92 14F-1 0.00232 0.00099 0.00132 -0.00033 93 14F+2 0.00001 0.00000 0.00000 0.00000 94 14F-2 0.00000 0.00000 0.00000 0.00000 95 14F+3 0.00001 0.00001 0.00001 0.00000 96 14F-3 0.00003 0.00002 0.00000 0.00002 Condensed to atoms (all electrons): 1 2 1 Cl 16.695266 0.010428 2 O 0.010428 8.283878 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.166390 -0.079813 2 O -0.079813 0.993235 Mulliken charges and spin densities: 1 2 1 Cl 0.294306 0.086577 2 O -0.294306 0.913423 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.294306 0.086577 2 O -0.294306 0.913423 Electronic spatial extent (au): = 88.3323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7180 Tot= 0.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2469 YY= -17.1164 ZZ= -17.1704 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7357 YY= 0.3949 ZZ= 0.3408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5690 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8790 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5826 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5681 YYYY= -17.0537 ZZZZ= -68.1476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9369 XXZZ= -16.1965 YYZZ= -14.3333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.518827533427D+01 E-N=-1.361961439846D+03 KE= 5.342379577435D+02 Symmetry A1 KE= 4.347479413469D+02 Symmetry A2 KE= 3.709338535127D-36 Symmetry B1 KE= 5.101796826252D+01 Symmetry B2 KE= 4.847204813406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.917253 137.135962 2 O -20.703084 29.208539 3 O -10.637352 21.794682 4 O -8.104364 20.605518 5 O -8.103570 20.669301 6 O -8.100781 20.661345 7 O -1.469388 2.806260 8 O -1.064839 3.292145 9 O -0.731989 2.241325 10 O -0.665987 2.530866 11 O -0.659684 2.217570 12 O -0.482458 2.598358 13 O -0.458332 2.714219 14 V 0.061859 0.571337 15 V 0.107915 0.334215 16 V 0.108275 0.222211 17 V 0.110740 0.218510 18 V 0.156658 1.501737 19 V 0.184144 0.615052 20 V 0.186964 0.268551 21 V 0.193961 0.291701 22 V 0.326855 0.584621 23 V 0.327650 0.542182 24 V 0.329924 0.692100 25 V 0.409748 0.746590 26 V 0.418957 0.773772 27 V 0.506615 1.626091 28 V 0.592901 1.429998 29 V 0.599671 1.418116 30 V 0.634851 1.199621 31 V 0.691376 0.807086 32 V 0.691477 0.795164 33 V 0.737394 1.622357 34 V 0.761221 1.188171 35 V 0.774516 1.192625 36 V 0.883833 1.680424 37 V 0.883878 1.680288 38 V 0.908316 1.922334 39 V 0.931318 1.957956 40 V 1.000543 2.104355 41 V 1.084201 2.826638 42 V 1.104082 1.759311 43 V 1.127950 1.789936 44 V 1.142890 1.960650 45 V 1.159113 1.306996 46 V 1.159132 1.307337 47 V 1.274167 1.443568 48 V 1.274446 1.444467 49 V 1.492609 1.774496 50 V 1.502663 1.777503 51 V 1.712005 2.960580 52 V 1.976675 3.504497 53 V 2.049442 2.197631 54 V 2.049459 2.197623 55 V 2.086284 2.773570 56 V 2.086906 2.784225 57 V 2.202952 3.179181 58 V 2.235659 3.193440 59 V 2.310970 2.725271 60 V 2.313193 2.692421 61 V 2.341828 4.668524 62 V 2.421204 3.705458 63 V 2.465625 5.910701 64 V 2.478760 5.954181 65 V 2.508145 4.138754 66 V 2.508441 4.135832 67 V 2.591895 4.150146 68 V 2.604795 4.131319 69 V 2.919679 5.728001 70 V 2.930918 5.673021 71 V 3.020372 3.913005 72 V 3.020376 3.913066 73 V 3.059635 3.983867 74 V 3.059882 3.981388 75 V 3.112838 4.763721 76 V 3.290565 6.031321 77 V 3.382530 4.728425 78 V 3.403477 4.715888 79 V 3.511597 8.856498 80 V 4.223456 9.437855 81 V 4.288620 9.441739 82 V 5.014395 10.712381 83 V 6.328888 13.698345 84 V 6.406332 7.421728 85 V 6.406419 7.421725 86 V 6.514864 7.588512 87 V 6.518781 7.577064 88 V 6.684727 7.809681 89 V 6.723343 8.141513 90 V 6.732315 7.810179 91 V 6.927773 9.587292 92 V 6.928276 9.583311 93 V 7.126227 9.811572 94 V 7.185647 9.811092 95 V 7.574488 11.912942 96 V 11.321129 32.047369 Total kinetic energy from orbitals= 5.369521769742D+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 2 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.318607 0.559724 -0.241116 2 Atom -1.868620 3.728322 -1.859701 -------------------------------------------------------- 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 -0.3186 -16.675 -5.950 -5.562 1.0000 0.0000 0.0000 1 Cl(35) Bbb -0.2411 -12.619 -4.503 -4.209 0.0000 0.0000 1.0000 Bcc 0.5597 29.295 10.453 9.772 0.0000 1.0000 0.0000 Baa -1.8686 135.212 48.247 45.102 1.0000 0.0000 0.0000 2 O(17) Bbb -1.8597 134.567 48.017 44.887 0.0000 0.0000 1.0000 Bcc 3.7283 -269.779 -96.264 -89.989 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 05:16:03 2019, MaxMem= 13421772800 cpu: 13.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1O1(2)\LOOS\05-Apr- 2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59 262773\\Version=ES64L-G09RevD.01\HF=-534.2986629\MP2=-534.6992034\MP3= -534.7206917\PUHF=-534.2986629\PMP2-0=-534.6992034\MP4SDQ=-534.725907\ CCSD=-534.7292359\CCSD(T)=-534.7482652\RMSD=8.770e-09\PG=C*V [C*(O1Cl1 )]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 19 hours 13 minutes 58.0 seconds. File lengths (MBytes): RWF= 190 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 05:16:04 2019.