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/41552/Gau-191800.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191801. 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 00:23:35 2019, MaxMem= 0 cpu: 0.0 (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 Wed Mar 27 00:23:35 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 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 Wed Mar 27 00:23:36 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 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 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.963081677229 0.7060000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 7 bf 35 - 35 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 14 S 6 bf 36 - 36 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 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.046548564111 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.046548564111 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 3 bf 39 - 41 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 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.046548564111 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -2.046548564111 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -2.046548564111 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.046548564111 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -2.046548564111 0.1428000000D+01 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 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 Wed Mar 27 00:23:36 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= 1.54D-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 00:23:36 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 00:23:37 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= -533.847788732455 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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (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 Wed Mar 27 00:23:37 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=4194530. 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= -534.129806545675 DIIS: error= 9.42D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.129806545675 IErMin= 1 ErrMin= 9.42D-02 ErrMax= 9.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 3.17D-01 IDIUse=3 WtCom= 5.82D-02 WtEn= 9.42D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.301 Goal= None Shift= 0.000 GapD= 0.301 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.46D-03 MaxDP=1.63D-01 OVMax= 1.87D-01 Cycle 2 Pass 1 IDiag 1: E= -534.185371698939 Delta-E= -0.055565153264 Rises=F Damp=T DIIS: error= 4.18D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.185371698939 IErMin= 2 ErrMin= 4.18D-02 ErrMax= 4.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-02 BMatP= 3.17D-01 IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01 Coeff-Com: -0.968D-01 0.110D+01 Coeff-En: 0.137D-01 0.986D+00 Coeff: -0.507D-01 0.105D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.09D-03 MaxDP=4.83D-02 DE=-5.56D-02 OVMax= 1.68D-01 Cycle 3 Pass 1 IDiag 1: E= -534.259227425840 Delta-E= -0.073855726900 Rises=F Damp=F DIIS: error= 1.33D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.259227425840 IErMin= 3 ErrMin= 1.33D-02 ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-03 BMatP= 6.32D-02 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: -0.167D+00 0.307D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.145D+00 0.266D+00 0.879D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=5.25D-02 DE=-7.39D-02 OVMax= 3.73D-02 Cycle 4 Pass 1 IDiag 1: E= -534.278109533141 Delta-E= -0.018882107301 Rises=F Damp=F DIIS: error= 9.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.278109533141 IErMin= 4 ErrMin= 9.51D-03 ErrMax= 9.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 9.09D-03 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.51D-02 Coeff-Com: 0.216D-01-0.583D-01 0.363D+00 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D-01-0.528D-01 0.329D+00 0.705D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.89D-04 MaxDP=1.93D-02 DE=-1.89D-02 OVMax= 1.72D-02 Cycle 5 Pass 1 IDiag 1: E= -534.285156698261 Delta-E= -0.007047165120 Rises=F Damp=F DIIS: error= 6.68D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.285156698261 IErMin= 5 ErrMin= 6.68D-03 ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 4.78D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 Coeff-Com: 0.278D-01-0.610D-01 0.236D+00 0.123D-01 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D-01-0.569D-01 0.220D+00 0.115D-01 0.800D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=5.37D-04 MaxDP=1.55D-02 DE=-7.05D-03 OVMax= 1.11D-02 Cycle 6 Pass 1 IDiag 1: E= -534.289340942884 Delta-E= -0.004184244624 Rises=F Damp=F DIIS: error= 6.06D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.289340942884 IErMin= 6 ErrMin= 6.06D-03 ErrMax= 6.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 2.10D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02 Coeff-Com: -0.521D-02 0.243D-02 0.280D+00-0.178D-01-0.121D+01 0.195D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.489D-02 0.228D-02 0.263D+00-0.167D-01-0.113D+01 0.189D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.87D-04 MaxDP=1.66D-02 DE=-4.18D-03 OVMax= 1.71D-02 Cycle 7 Pass 1 IDiag 1: E= -534.293685256807 Delta-E= -0.004344313923 Rises=F Damp=F DIIS: error= 4.26D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.293685256807 IErMin= 7 ErrMin= 4.26D-03 ErrMax= 4.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 Coeff-Com: -0.177D-02 0.704D-02 0.280D-01-0.528D-01 0.386D+00-0.212D+01 Coeff-Com: 0.275D+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: -0.170D-02 0.674D-02 0.268D-01-0.505D-01 0.370D+00-0.203D+01 Coeff: 0.268D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=2.21D-02 DE=-4.34D-03 OVMax= 2.92D-02 Cycle 8 Pass 1 IDiag 1: E= -534.296439114423 Delta-E= -0.002753857616 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.296439114423 IErMin= 8 ErrMin= 7.95D-04 ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 Coeff-Com: -0.132D-01 0.248D-01 0.319D-01-0.263D-01 0.215D+00 0.150D+00 Coeff-Com: -0.576D+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 0.100D+01 Coeff: -0.131D-01 0.246D-01 0.316D-01-0.261D-01 0.213D+00 0.149D+00 Coeff: -0.571D+00 0.119D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=7.49D-03 DE=-2.75D-03 OVMax= 6.21D-03 Cycle 9 Pass 1 IDiag 1: E= -534.296364244181 Delta-E= 0.000074870241 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -534.296439114423 IErMin= 9 ErrMin= 4.21D-04 ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00 Coeff-Com: -0.206D+00 0.418D+00 0.698D+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 0.100D+01 Coeff: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00 Coeff: -0.206D+00 0.418D+00 0.698D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=5.36D-03 DE= 7.49D-05 OVMax= 4.12D-03 Cycle 10 Pass 1 IDiag 1: E= -534.296485427943 Delta-E= -0.000121183761 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.296485427943 IErMin=10 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.48D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.594D-03-0.691D-03-0.444D-02-0.824D-02 0.281D-01 0.253D-02 Coeff-Com: 0.180D-02-0.289D+00-0.150D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.592D-03-0.689D-03-0.443D-02-0.822D-02 0.280D-01 0.253D-02 Coeff: 0.180D-02-0.288D+00-0.150D+00 0.142D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=4.54D-04 DE=-1.21D-04 OVMax= 1.06D-03 Cycle 11 Pass 1 IDiag 1: E= -534.296487489670 Delta-E= -0.000002061727 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.296487489670 IErMin=11 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01 Coeff-Com: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01 Coeff: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01 Coeff: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=6.17D-05 DE=-2.06D-06 OVMax= 5.49D-05 Cycle 12 Pass 1 IDiag 1: E= -534.296487496857 Delta-E= -0.000000007187 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.296487496857 IErMin=12 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02 Coeff-Com: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01 Coeff: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02 Coeff: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=5.68D-05 DE=-7.19D-09 OVMax= 6.64D-05 Cycle 13 Pass 1 IDiag 1: E= -534.296487507842 Delta-E= -0.000000010985 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.296487507842 IErMin=13 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03 Coeff-Com: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01 Coeff-Com: 0.113D+01 Coeff: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03 Coeff: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01 Coeff: 0.113D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.39D-05 DE=-1.10D-08 OVMax= 1.98D-05 Cycle 14 Pass 1 IDiag 1: E= -534.296487509096 Delta-E= -0.000000001254 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -534.296487509096 IErMin=14 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03 Coeff-Com: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01 Coeff-Com: -0.239D-02 0.106D+01 Coeff: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03 Coeff: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01 Coeff: -0.239D-02 0.106D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.95D-06 DE=-1.25D-09 OVMax= 2.33D-06 Cycle 15 Pass 1 IDiag 1: E= -534.296487509120 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -534.296487509120 IErMin=15 ErrMin= 5.39D-08 ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06 Coeff-Com: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01 Coeff-Com: -0.633D-01-0.452D-01 0.109D+01 Coeff: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06 Coeff: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01 Coeff: -0.633D-01-0.452D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.50D-07 DE=-2.43D-11 OVMax= 3.21D-07 Cycle 16 Pass 1 IDiag 1: E= -534.296487509123 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.296487509123 IErMin=16 ErrMin= 1.48D-08 ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-15 BMatP= 1.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.36D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05 Coeff-Com: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02 Coeff-Com: -0.297D-01-0.112D+00 0.114D+01 Coeff: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05 Coeff: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02 Coeff: -0.297D-01-0.112D+00 0.114D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.01D-09 MaxDP=1.46D-07 DE=-3.18D-12 OVMax= 1.41D-07 SCF Done: E(ROHF) = -534.296487509 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.342842952382D+02 PE=-1.362080147862D+03 EE= 2.483110897809D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 00:23:42 2019, MaxMem= 33554432 cpu: 0.8 (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= 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 4.05D-04 Largest core mixing into a valence orbital is 1.34D-04 Largest valence mixing into a core orbital is 4.08D-04 Largest core mixing into a valence orbital is 1.29D-04 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 13 NBE= 12 NFC= 6 NFV= 0 NROrb= 58 NOA= 7 NOB= 6 NVA= 51 NVB= 52 Singles contribution to E2= -0.4321794568D-02 Leave Link 801 at Wed Mar 27 00:23:43 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= 33239255 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= 6 LenV= 33239255 LASXX= 136955 LTotXX= 136955 LenRXX= 965700 LTotAB= 114000 MaxLAS= 965700 LenRXY= 114000 NonZer= 1024860 LenScr= 2162688 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3242388 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1546871576D-01 E2= -0.5447814768D-01 alpha-beta T2 = 0.8361523963D-01 E2= -0.2893486542D+00 beta-beta T2 = 0.1473650750D-01 E2= -0.4255890700D-01 ANorm= 0.1056396601D+01 E2 = -0.3907075035D+00 EUMP2 = -0.53468719501261D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.53429648751D+03 E(PMP2)= -0.53468719501D+03 Leave Link 804 at Wed Mar 27 00:23:46 2019, MaxMem= 33554432 cpu: 2.1 (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= 120 NAB= 42 NAA= 21 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. MP4(R+Q)= 0.31579186D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.1552670D-02 conv= 1.00D-05. RLE energy= -0.3811323185 E3= -0.21825443D-01 EROMP3= -0.53470902046D+03 E4(SDQ)= -0.51903014D-02 ROMP4(SDQ)= -0.53471421076D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38088764 E(Corr)= -534.67737515 NORM(A)= 0.10528863D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 4.0687063D-01 conv= 1.00D-05. RLE energy= -0.3867988536 DE(Corr)= -0.40244166 E(CORR)= -534.69892917 Delta=-2.16D-02 NORM(A)= 0.10548207D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.1579672D-01 conv= 1.00D-05. RLE energy= -0.3988836119 DE(Corr)= -0.40561836 E(CORR)= -534.70210587 Delta=-3.18D-03 NORM(A)= 0.10605029D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.1457877D-01 conv= 1.00D-05. RLE energy= -0.4480795309 DE(Corr)= -0.40936441 E(CORR)= -534.70585192 Delta=-3.75D-03 NORM(A)= 0.11189937D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.4312009D-01 conv= 1.00D-05. RLE energy= -0.4431730521 DE(Corr)= -0.43135002 E(CORR)= -534.72783753 Delta=-2.20D-02 NORM(A)= 0.11247686D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.5202135D-01 conv= 1.00D-05. RLE energy= -0.4200673694 DE(Corr)= -0.43029443 E(CORR)= -534.72678193 Delta= 1.06D-03 NORM(A)= 0.10896337D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.2186457D-02 conv= 1.00D-05. RLE energy= -0.4207690146 DE(Corr)= -0.42035583 E(CORR)= -534.71684334 Delta= 9.94D-03 NORM(A)= 0.10918784D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 5.4328094D-03 conv= 1.00D-05. RLE energy= -0.4206125150 DE(Corr)= -0.42065651 E(CORR)= -534.71714402 Delta=-3.01D-04 NORM(A)= 0.10917145D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.9532963D-03 conv= 1.00D-05. RLE energy= -0.4205928008 DE(Corr)= -0.42060618 E(CORR)= -534.71709369 Delta= 5.03D-05 NORM(A)= 0.10916707D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 8.4081165D-04 conv= 1.00D-05. RLE energy= -0.4205926423 DE(Corr)= -0.42059417 E(CORR)= -534.71708168 Delta= 1.20D-05 NORM(A)= 0.10916593D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.1111836D-04 conv= 1.00D-05. RLE energy= -0.4205905945 DE(Corr)= -0.42058949 E(CORR)= -534.71707700 Delta= 4.68D-06 NORM(A)= 0.10916646D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.0710851D-04 conv= 1.00D-05. RLE energy= -0.4205929551 DE(Corr)= -0.42059190 E(CORR)= -534.71707940 Delta=-2.40D-06 NORM(A)= 0.10916678D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 4.0105029D-05 conv= 1.00D-05. RLE energy= -0.4205919469 DE(Corr)= -0.42059203 E(CORR)= -534.71707954 Delta=-1.31D-07 NORM(A)= 0.10916694D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.2033053D-05 conv= 1.00D-05. RLE energy= -0.4205925113 DE(Corr)= -0.42059240 E(CORR)= -534.71707991 Delta=-3.71D-07 NORM(A)= 0.10916704D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 7.4816511D-06 conv= 1.00D-05. RLE energy= -0.4205924688 DE(Corr)= -0.42059238 E(CORR)= -534.71707989 Delta= 1.49D-08 NORM(A)= 0.10916711D+01 CI/CC converged in 15 iterations to DelEn= 1.49D-08 Conv= 1.00D-07 ErrA1= 7.48D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 11 13 0.208146D+00 Largest amplitude= 2.08D-01 Time for triples= 91.99 seconds. T4(CCSD)= -0.19303721D-01 T5(CCSD)= 0.20532930D-02 CCSD(T)= -0.53473433032D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 01:03:44 2019, MaxMem= 33554432 cpu: 102.5 (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) (PI) (PI) (SG) (?B) (?B) (?B) (PI) (PI) (SG) (PI) (PI) (SG) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (?D) (?D) (?D) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.91317 -20.69798 -10.63412 -8.10114 -8.10029 Alpha occ. eigenvalues -- -8.09752 -1.46636 -1.06271 -0.72898 -0.66340 Alpha occ. eigenvalues -- -0.65703 -0.48036 -0.45617 Alpha virt. eigenvalues -- 0.12068 0.46403 0.47104 0.48100 0.57340 Alpha virt. eigenvalues -- 0.61501 0.61519 0.63630 0.65929 0.66331 Alpha virt. eigenvalues -- 0.79238 0.82150 1.04521 1.36323 1.62612 Alpha virt. eigenvalues -- 1.62639 1.77899 1.81083 2.11504 2.20093 Alpha virt. eigenvalues -- 2.20105 2.20257 2.21125 2.36597 2.36597 Alpha virt. eigenvalues -- 2.40727 2.40849 2.45338 2.50987 2.51742 Alpha virt. eigenvalues -- 2.60291 2.84395 2.86569 3.12443 4.03646 Alpha virt. eigenvalues -- 4.10458 4.36362 5.18399 5.46785 5.46798 Alpha virt. eigenvalues -- 5.50429 5.50597 5.68759 5.73714 5.99070 Alpha virt. eigenvalues -- 6.61273 6.61391 6.90095 6.96063 7.38487 Alpha virt. eigenvalues -- 8.73341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.91317 -20.69798 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0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9D+2 0.00001 57 9D-2 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00012 59 10F+1 0.00000 0.00000 0.00000 0.00003 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 10F+2 0.00001 62 10F-2 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00004 64 10F-3 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.90401 0.95201 0.95201 0.00000 3 3S 1.17317 0.58658 0.58658 0.00000 4 4S 0.19588 0.09794 0.09794 0.00000 5 5S 0.66796 0.33398 0.33398 0.00000 6 6PX 1.96275 0.98185 0.98090 0.00094 7 6PY 1.96432 0.98216 0.98216 0.00000 8 6PZ 1.95200 0.97600 0.97600 0.00000 9 7PX 1.04650 0.54557 0.50093 0.04463 10 7PY 1.09767 0.54883 0.54883 0.00000 11 7PZ 0.58122 0.29061 0.29061 0.00000 12 8PX 0.39192 0.20525 0.18667 0.01858 13 8PY 0.41756 0.20878 0.20878 0.00000 14 8PZ 0.24084 0.12042 0.12042 0.00000 15 9PX 0.51444 0.26410 0.25034 0.01376 16 9PY 0.52356 0.26178 0.26178 0.00000 17 9PZ 0.08766 0.04383 0.04383 0.00000 18 10D 0 0.02003 0.01002 0.01002 0.00000 19 10D+1 0.00357 0.00312 0.00045 0.00267 20 10D-1 0.00757 0.00378 0.00378 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.03069 0.01534 0.01534 0.00000 24 11D+1 0.01284 0.01111 0.00172 0.00939 25 11D-1 0.02905 0.01453 0.01453 0.00000 26 11D+2 0.00001 0.00001 0.00001 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00670 0.00335 0.00335 0.00000 29 12F+1 0.00282 0.00228 0.00055 0.00173 30 12F-1 0.00499 0.00249 0.00249 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 35 2 O 1S 1.96359 0.98180 0.98180 0.00000 36 2S 1.06829 0.53415 0.53415 0.00000 37 3S 0.25240 0.12620 0.12620 0.00000 38 4S 0.63438 0.31719 0.31719 0.00000 39 5PX 0.30759 0.29225 0.01534 0.27691 40 5PY 0.55763 0.27881 0.27881 0.00000 41 5PZ 0.31164 0.15582 0.15582 0.00000 42 6PX 0.50606 0.47137 0.03469 0.43668 43 6PY 0.90151 0.45076 0.45076 0.00000 44 6PZ 0.59755 0.29877 0.29877 0.00000 45 7PX 0.24335 0.21927 0.02408 0.19520 46 7PY 0.48990 0.24495 0.24495 0.00000 47 7PZ 0.29439 0.14720 0.14720 0.00000 48 8D 0 0.00137 0.00069 0.00069 0.00000 49 8D+1 0.00037 0.00019 0.00018 0.00002 50 8D-1 0.00038 0.00019 0.00019 0.00000 51 8D+2 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.01533 0.00766 0.00766 0.00000 54 9D+1 0.00740 0.00343 0.00397 -0.00054 55 9D-1 0.00552 0.00276 0.00276 0.00000 56 9D+2 0.00001 0.00001 0.00001 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00086 0.00043 0.00043 0.00000 59 10F+1 0.00036 0.00017 0.00018 -0.00001 60 10F-1 0.00033 0.00017 0.00017 0.00000 61 10F+2 0.00001 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00004 0.00004 0.00000 0.00004 64 10F-3 0.00002 0.00001 0.00001 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.736614 0.103115 2 O 0.103115 8.057156 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.150773 -0.059066 2 O -0.059066 0.967358 Mulliken charges and spin densities: 1 2 1 Cl 0.160271 0.091707 2 O -0.160271 0.908293 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.160271 0.091707 2 O -0.160271 0.908293 Electronic spatial extent (au): = 88.0472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7869 Tot= 0.7869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0289 YY= -18.1592 ZZ= -16.9620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3545 YY= -0.7758 ZZ= 0.4214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8361 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5553 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8093 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6532 YYYY= -18.0426 ZZZZ= -66.7743 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.7826 XXZZ= -13.9627 YYZZ= -15.6429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.518827533427D+01 E-N=-1.362080147735D+03 KE= 5.342842952382D+02 Symmetry A1 KE= 4.347760027505D+02 Symmetry A2 KE= 3.346689512839D-36 Symmetry B1 KE= 4.847122839250D+01 Symmetry B2 KE= 5.103706409513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.913174 137.135892 2 O -20.697981 29.211904 3 O -10.634123 21.794939 4 O -8.101145 20.609575 5 O -8.100290 20.670001 6 O -8.097523 20.662057 7 O -1.466362 2.801826 8 O -1.062706 3.292425 9 O -0.728985 2.241223 10 O -0.663403 2.541439 11 O -0.657035 2.216688 12 O -0.480356 2.607308 13 O -0.456168 2.713737 14 V 0.120684 2.126771 15 V 0.464033 1.339902 16 V 0.471039 1.336953 17 V 0.481000 2.122443 18 V 0.573402 2.432882 19 V 0.615007 1.380036 20 V 0.615188 1.385027 21 V 0.636303 1.778609 22 V 0.659292 1.809930 23 V 0.663309 1.442596 24 V 0.792380 1.544175 25 V 0.821505 1.612492 26 V 1.045207 2.827060 27 V 1.363230 2.733843 28 V 1.626125 2.279866 29 V 1.626386 2.280963 30 V 1.778995 2.703296 31 V 1.810834 2.705600 32 V 2.115039 3.856687 33 V 2.200926 4.115169 34 V 2.201050 4.115059 35 V 2.202567 4.122838 36 V 2.211247 4.125217 37 V 2.365969 3.177319 38 V 2.365970 3.177281 39 V 2.407269 3.309255 40 V 2.408493 3.272119 41 V 2.453380 5.873080 42 V 2.509869 8.100510 43 V 2.517419 8.085116 44 V 2.602907 4.640982 45 V 2.843947 4.267301 46 V 2.865685 4.255743 47 V 3.124435 7.316872 48 V 4.036458 9.348756 49 V 4.104577 9.349420 50 V 4.363618 12.328708 51 V 5.183989 10.009386 52 V 5.467848 6.428433 53 V 5.467980 6.428390 54 V 5.504286 6.499540 55 V 5.505972 6.523093 56 V 5.687595 6.920902 57 V 5.737135 6.920012 58 V 5.990697 9.170777 59 V 6.612727 9.307219 60 V 6.613908 9.306710 61 V 6.900948 9.493361 62 V 6.960633 9.493198 63 V 7.384870 10.527386 64 V 8.733406 26.634309 Total kinetic energy from orbitals= 5.369980322814D+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 0.556181 -0.316882 -0.239299 2 Atom 3.728938 -1.869292 -1.859646 -------------------------------------------------------- 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 -0.3169 -16.585 -5.918 -5.532 0.0000 1.0000 0.0000 1 Cl(35) Bbb -0.2393 -12.524 -4.469 -4.178 0.0000 0.0000 1.0000 Bcc 0.5562 29.109 10.387 9.710 1.0000 0.0000 0.0000 Baa -1.8693 135.261 48.264 45.118 0.0000 1.0000 0.0000 2 O(17) Bbb -1.8596 134.563 48.015 44.885 0.0000 0.0000 1.0000 Bcc 3.7289 -269.823 -96.280 -90.003 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 01:03:45 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\Cl1O1(2)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\\ Version=ES64L-G09RevD.01\HF=-534.2964875\MP2=-534.687195\MP3=-534.7090 205\PUHF=-534.2964875\PMP2-0=-534.687195\MP4SDQ=-534.7142108\CCSD=-534 .7170799\CCSD(T)=-534.7343303\RMSD=6.013e-09\PG=C*V [C*(O1Cl1)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 01:03:45 2019.