Entering Gaussian System, Link 0=g09 Input=CH3Cl.inp Output=CH3Cl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48404.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48405. 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,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 16:09:48 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 CCl H 1 CH 2 HCCl H 1 CH 2 HCCl 3 120. 0 H 1 CH 2 HCCl 3 240. 0 Variables: CCl 1.79886 CH 1.08881 HCCl 108.3078 NAtoms= 5 NQM= 5 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 3 4 5 IAtWgt= 12 35 1 1 1 AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 NucSpn= 0 3 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 16:09:48 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 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.798856 3 1 0 1.033698 0.000000 -0.342019 4 1 0 -0.516849 -0.895209 -0.342019 5 1 0 -0.516849 0.895209 -0.342019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.798856 0.000000 3 H 1.088811 2.377369 0.000000 4 H 1.088811 2.377369 1.790418 0.000000 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.136712 2 17 0 0.000000 0.000000 0.662145 3 1 0 0.000000 1.033698 -1.478731 4 1 0 0.895209 -0.516849 -1.478731 5 1 0 -0.895209 -0.516849 -1.478731 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 Leave Link 202 at Wed Mar 27 16:09:48 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 110 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.148073696472 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.148073696472 0.7610000000D+00 0.1000000000D+01 Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.251272403095 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.251272403095 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.251272403095 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.251272403095 0.9768000000D+00 0.1000000000D+01 Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.251272403095 0.1625000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.251272403095 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.251272403095 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.251272403095 0.1022000000D+01 0.1000000000D+01 Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.251272403095 0.1301000000D+00 0.1000000000D+01 Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.251272403095 0.1046000000D+01 0.1000000000D+01 Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.251272403095 0.3440000000D+00 0.1000000000D+01 Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.251272403095 0.7060000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 3 bf 65 - 65 0.000000000000 1.953407058067 -2.794396224594 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 24 S 1 bf 66 - 66 0.000000000000 1.953407058067 -2.794396224594 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 25 S 1 bf 67 - 67 0.000000000000 1.953407058067 -2.794396224594 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 26 P 1 bf 68 - 70 0.000000000000 1.953407058067 -2.794396224594 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 27 P 1 bf 71 - 73 0.000000000000 1.953407058067 -2.794396224594 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 28 D 1 bf 74 - 78 0.000000000000 1.953407058067 -2.794396224594 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 29 S 3 bf 79 - 79 1.691700136218 -0.976703529034 -2.794396224594 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 30 S 1 bf 80 - 80 1.691700136218 -0.976703529034 -2.794396224594 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 31 S 1 bf 81 - 81 1.691700136218 -0.976703529034 -2.794396224594 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 32 P 1 bf 82 - 84 1.691700136218 -0.976703529034 -2.794396224594 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 33 P 1 bf 85 - 87 1.691700136218 -0.976703529034 -2.794396224594 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 34 D 1 bf 88 - 92 1.691700136218 -0.976703529034 -2.794396224594 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 35 S 3 bf 93 - 93 -1.691700136218 -0.976703529034 -2.794396224594 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 36 S 1 bf 94 - 94 -1.691700136218 -0.976703529034 -2.794396224594 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 37 S 1 bf 95 - 95 -1.691700136218 -0.976703529034 -2.794396224594 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 38 P 1 bf 96 - 98 -1.691700136218 -0.976703529034 -2.794396224594 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 39 P 1 bf 99 - 101 -1.691700136218 -0.976703529034 -2.794396224594 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 40 D 1 bf 102 - 106 -1.691700136218 -0.976703529034 -2.794396224594 0.1057000000D+01 0.1000000000D+01 There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 197 primitive gaussians, 119 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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 16:09:48 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. One-electron integral symmetry used in STVInt NBasis= 106 RedAO= T EigKep= 1.81D-03 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Leave Link 302 at Wed Mar 27 16:09:49 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 16:09:49 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-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= -498.808698607016 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 16:09:49 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=24352791. IVT= 62927 IEndB= 62927 NGot= 33554432 MDV= 17294150 LenX= 17294150 LenY= 17279548 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -499.048238093571 DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -499.048238093571 IErMin= 1 ErrMin= 6.06D-02 ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-01 BMatP= 2.41D-01 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.689 Goal= None Shift= 0.000 GapD= 0.689 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.32D-03 MaxDP=6.24D-02 OVMax= 1.35D-01 Cycle 2 Pass 1 IDiag 1: E= -499.130609471256 Delta-E= -0.082371377685 Rises=F Damp=F DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -499.130609471256 IErMin= 2 ErrMin= 1.79D-02 ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 2.41D-01 IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 Coeff-Com: 0.138D+00 0.862D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.114D+00 0.886D+00 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=8.63D-04 MaxDP=2.54D-02 DE=-8.24D-02 OVMax= 5.15D-02 Cycle 3 Pass 1 IDiag 1: E= -499.145234236755 Delta-E= -0.014624765499 Rises=F Damp=F DIIS: error= 4.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -499.145234236755 IErMin= 3 ErrMin= 4.70D-03 ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 1.88D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 Coeff-Com: -0.177D-01 0.231D+00 0.786D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.169D-01 0.221D+00 0.796D+00 Gap= 0.568 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=8.12D-03 DE=-1.46D-02 OVMax= 1.93D-02 Cycle 4 Pass 1 IDiag 1: E= -499.147495062544 Delta-E= -0.002260825789 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -499.147495062544 IErMin= 4 ErrMin= 6.77D-04 ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: -0.165D-02-0.261D-01 0.121D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.164D-02-0.259D-01 0.120D-01 0.102D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=8.93D-04 DE=-2.26D-03 OVMax= 2.35D-03 Cycle 5 Pass 1 IDiag 1: E= -499.147534303613 Delta-E= -0.000039241069 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -499.147534303613 IErMin= 5 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.114D-02-0.151D-01-0.491D-01-0.878D-01 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.114D-02-0.151D-01-0.491D-01-0.877D-01 0.115D+01 Gap= 0.565 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=4.64D-04 DE=-3.92D-05 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: E= -499.147538200896 Delta-E= -0.000003897283 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -499.147538200896 IErMin= 6 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01 Coeff: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01 Gap= 0.565 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=1.28D-04 DE=-3.90D-06 OVMax= 3.18D-04 Cycle 7 Pass 1 IDiag 1: E= -499.147538435762 Delta-E= -0.000000234865 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -499.147538435762 IErMin= 7 ErrMin= 9.37D-06 ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01 Coeff-Com: 0.108D+01 Coeff: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01 Coeff: 0.108D+01 Gap= 0.565 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.51D-05 DE=-2.35D-07 OVMax= 7.63D-05 Cycle 8 Pass 1 IDiag 1: E= -499.147538454058 Delta-E= -0.000000018297 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -499.147538454058 IErMin= 8 ErrMin= 2.87D-06 ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 6.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00 Coeff-Com: -0.224D-01 0.115D+01 Coeff: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00 Coeff: -0.224D-01 0.115D+01 Gap= 0.565 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=9.13D-06 DE=-1.83D-08 OVMax= 3.34D-05 Cycle 9 Pass 1 IDiag 1: E= -499.147538456236 Delta-E= -0.000000002178 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -499.147538456236 IErMin= 9 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01 Coeff-Com: -0.408D-01-0.313D+00 0.131D+01 Coeff: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01 Coeff: -0.408D-01-0.313D+00 0.131D+01 Gap= 0.565 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=1.42D-06 DE=-2.18D-09 OVMax= 4.75D-06 Cycle 10 Pass 1 IDiag 1: E= -499.147538456294 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -499.147538456294 IErMin=10 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02 Coeff-Com: 0.627D-02 0.319D-01-0.209D+00 0.118D+01 Coeff: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02 Coeff: 0.627D-02 0.319D-01-0.209D+00 0.118D+01 Gap= 0.565 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=1.25D-07 DE=-5.79D-11 OVMax= 3.08D-07 SCF Done: E(ROHF) = -499.147538456 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.990573336445D+02 PE=-1.288576607743D+03 EE= 2.393789716780D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 16:09:52 2019, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.03D-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 5.19D-06 Largest core mixing into a valence orbital is 2.26D-06 Largest valence mixing into a core orbital is 5.19D-06 Largest core mixing into a valence orbital is 2.26D-06 Range of M.O.s used for correlation: 2 106 NBasis= 106 NAE= 13 NBE= 13 NFC= 1 NFV= 0 NROrb= 105 NOA= 12 NOB= 12 NVA= 93 NVB= 93 **** Warning!!: The largest alpha MO coefficient is 0.11666606D+02 **** Warning!!: The largest beta MO coefficient is 0.11666606D+02 Singles contribution to E2= -0.3634160275D-14 Leave Link 801 at Wed Mar 27 16:09:53 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 12 LenV= 33038681 LASXX= 3209712 LTotXX= 3209712 LenRXX= 6563292 LTotAB= 3353580 MaxLAS= 7325640 LenRXY= 0 NonZer= 9773004 LenScr= 15138816 LnRSAI= 7325640 LnScr1= 11534336 LExtra= 0 Total= 40562084 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 12 LenV= 33038681 LASXX= 3209712 LTotXX= 3209712 LenRXX= 5839224 LTotAB= 2629512 MaxLAS= 7325640 LenRXY= 0 NonZer= 9048936 LenScr= 14155776 LnRSAI= 7325640 LnScr1= 11534336 LExtra= 0 Total= 38854976 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1573000192D-01 E2= -0.4833210696D-01 alpha-beta T2 = 0.9632594303D-01 E2= -0.3248469480D+00 beta-beta T2 = 0.1573000192D-01 E2= -0.4833210696D-01 ANorm= 0.1061972668D+01 E2 = -0.4215111620D+00 EUMP2 = -0.49956904961827D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.49914753846D+03 E(PMP2)= -0.49956904962D+03 Leave Link 804 at Wed Mar 27 16:10:01 2019, MaxMem= 33554432 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=24291494. 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= 5671 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= 420 NAB= 144 NAA= 66 NBB= 66. DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. MP4(R+Q)= 0.38591853D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.9364665D-02 conv= 1.00D-05. RLE energy= -0.4118267567 E3= -0.28679712D-01 EROMP3= -0.49959772933D+03 E4(SDQ)= -0.10812445D-02 ROMP4(SDQ)= -0.49959881058D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.41159902 E(Corr)= -499.55913748 NORM(A)= 0.10584203D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.7344502D-01 conv= 1.00D-05. RLE energy= -0.4197713104 DE(Corr)= -0.43980897 E(CORR)= -499.58734743 Delta=-2.82D-02 NORM(A)= 0.10609830D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.6713486D-01 conv= 1.00D-05. RLE energy= -0.4371205257 DE(Corr)= -0.44225512 E(CORR)= -499.58979358 Delta=-2.45D-03 NORM(A)= 0.10676350D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.7559542D-01 conv= 1.00D-05. RLE energy= -0.4504497541 DE(Corr)= -0.44663560 E(CORR)= -499.59417406 Delta=-4.38D-03 NORM(A)= 0.10739827D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.0910247D-02 conv= 1.00D-05. RLE energy= -0.4508434783 DE(Corr)= -0.45064547 E(CORR)= -499.59818393 Delta=-4.01D-03 NORM(A)= 0.10742653D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.8104155D-03 conv= 1.00D-05. RLE energy= -0.4507393979 DE(Corr)= -0.45076274 E(CORR)= -499.59830119 Delta=-1.17D-04 NORM(A)= 0.10742312D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.3178276D-04 conv= 1.00D-05. RLE energy= -0.4507364315 DE(Corr)= -0.45073652 E(CORR)= -499.59827497 Delta= 2.62D-05 NORM(A)= 0.10742324D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.1626841D-04 conv= 1.00D-05. RLE energy= -0.4507374575 DE(Corr)= -0.45073827 E(CORR)= -499.59827672 Delta=-1.75D-06 NORM(A)= 0.10742319D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 6.7975746D-05 conv= 1.00D-05. RLE energy= -0.4507371702 DE(Corr)= -0.45073711 E(CORR)= -499.59827556 Delta= 1.16D-06 NORM(A)= 0.10742318D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.4201488D-05 conv= 1.00D-05. RLE energy= -0.4507372582 DE(Corr)= -0.45073726 E(CORR)= -499.59827572 Delta=-1.54D-07 NORM(A)= 0.10742319D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.3966800D-06 conv= 1.00D-05. RLE energy= -0.4507372693 DE(Corr)= -0.45073725 E(CORR)= -499.59827571 Delta= 1.04D-08 NORM(A)= 0.10742319D+01 CI/CC converged in 11 iterations to DelEn= 1.04D-08 Conv= 1.00D-07 ErrA1= 7.40D-06 Conv= 1.00D-05 Largest amplitude= 4.24D-02 Time for triples= 213.80 seconds. T4(CCSD)= -0.16453597D-01 T5(CCSD)= 0.31924101D-03 CCSD(T)= -0.49961441006D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 16:22:22 2019, MaxMem= 33554432 cpu: 281.5 (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 (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236 Alpha occ. eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619 Alpha occ. eigenvalues -- -0.54063 -0.43455 -0.43455 Alpha virt. eigenvalues -- 0.13062 0.19233 0.20289 0.20289 0.37096 Alpha virt. eigenvalues -- 0.37624 0.37624 0.46737 0.51814 0.51814 Alpha virt. eigenvalues -- 0.56619 0.56619 0.61114 0.63840 0.63840 Alpha virt. eigenvalues -- 0.68806 0.68806 0.68882 0.87193 0.96412 Alpha virt. eigenvalues -- 0.96412 1.03990 1.14406 1.15459 1.15459 Alpha virt. eigenvalues -- 1.24606 1.27863 1.27863 1.33061 1.49685 Alpha virt. eigenvalues -- 1.49685 1.53893 1.53893 1.76151 2.23512 Alpha virt. eigenvalues -- 2.23512 2.24701 2.29051 2.29051 2.31290 Alpha virt. eigenvalues -- 2.31290 2.42303 2.42705 2.50020 2.53350 Alpha virt. eigenvalues -- 2.53350 2.58279 2.59467 2.59467 2.68712 Alpha virt. eigenvalues -- 2.68712 2.69529 2.98940 3.03291 3.03291 Alpha virt. eigenvalues -- 3.09562 3.23578 3.23578 3.36082 3.36082 Alpha virt. eigenvalues -- 3.42198 3.42198 3.56732 3.64307 3.69598 Alpha virt. eigenvalues -- 3.69598 3.78157 3.90833 3.90833 4.09459 Alpha virt. eigenvalues -- 4.09731 4.09731 4.20878 4.28138 4.28138 Alpha virt. eigenvalues -- 4.32845 4.39784 4.39784 4.50999 4.80605 Alpha virt. eigenvalues -- 5.05322 5.05322 5.25894 5.33577 5.33577 Alpha virt. eigenvalues -- 5.47456 5.51546 5.51546 5.53722 5.63247 Alpha virt. eigenvalues -- 6.14961 6.14961 13.10484 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236 1 1 C 1S 0.00000 0.97889 -0.00018 0.00006 0.00000 2 2S -0.00001 -0.00699 0.00024 -0.00038 0.00000 3 3S 0.00001 0.04111 -0.00015 0.00041 0.00000 4 4S 0.00001 0.00502 -0.00042 -0.00334 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003 7 5PZ 0.00001 0.00120 -0.00003 0.00020 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00004 10 6PZ -0.00004 -0.00231 0.00104 -0.00261 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00001 13 7PZ 0.00000 -0.00076 -0.00024 -0.00155 0.00000 14 8D 0 0.00000 -0.00035 0.00015 -0.00019 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00003 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00002 -0.00119 0.00034 -0.00117 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00074 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00023 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00001 0.00024 0.00000 0.00005 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003 27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00006 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00010 85 5PX 0.00000 0.00029 0.00000 0.00000 0.00061 86 5PY 0.00000 0.00000 0.00014 0.00000 0.00000 87 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 5 H 1S -0.00148 0.00000 0.00000 0.00000 0.00001 94 2S -0.00682 0.00000 0.00000 0.00000 -0.00005 95 3S -0.00448 -0.00002 0.00000 0.00000 -0.00008 96 4PX -0.00002 0.00000 0.00000 0.00000 0.00001 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX -0.00008 0.00001 0.00000 0.00000 0.00006 100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 5PY 0.00039 87 5PZ 0.00000 0.00031 88 6D 0 0.00000 0.00000 0.00001 89 6D+1 0.00000 0.00000 0.00000 0.00002 90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 0.00000 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 101 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 6D+2 0.00001 92 6D-2 0.00000 0.00002 93 5 H 1S 0.00000 0.00000 0.07464 94 2S 0.00003 0.00000 0.07945 0.17228 95 3S 0.00000 0.00000 0.01439 0.04805 0.02467 96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 0.00042 97 4PY 0.00000 0.00017 98 4PZ 0.00000 0.00000 0.00010 99 5PX 0.00029 0.00000 0.00000 0.00061 100 5PY 0.00000 0.00014 0.00000 0.00000 0.00039 101 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000 102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5PZ 0.00031 102 6D 0 0.00000 0.00001 103 6D+1 0.00000 0.00000 0.00002 104 6D-1 0.00000 0.00000 0.00000 0.00001 105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 6D-2 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96415 0.98208 0.98208 0.00000 2 2S 0.81773 0.40887 0.40887 0.00000 3 3S 0.15692 0.07846 0.07846 0.00000 4 4S 0.29569 0.14784 0.14784 0.00000 5 5PX 0.29716 0.14858 0.14858 0.00000 6 5PY 0.29716 0.14858 0.14858 0.00000 7 5PZ 0.18689 0.09345 0.09345 0.00000 8 6PX 0.54789 0.27395 0.27395 0.00000 9 6PY 0.54789 0.27395 0.27395 0.00000 10 6PZ 0.43269 0.21635 0.21635 0.00000 11 7PX 0.19408 0.09704 0.09704 0.00000 12 7PY 0.19408 0.09704 0.09704 0.00000 13 7PZ 0.10671 0.05335 0.05335 0.00000 14 8D 0 0.00608 0.00304 0.00304 0.00000 15 8D+1 0.00284 0.00142 0.00142 0.00000 16 8D-1 0.00284 0.00142 0.00142 0.00000 17 8D+2 0.00385 0.00193 0.00193 0.00000 18 8D-2 0.00385 0.00193 0.00193 0.00000 19 9D 0 0.02521 0.01261 0.01261 0.00000 20 9D+1 0.01793 0.00896 0.00896 0.00000 21 9D-1 0.01793 0.00896 0.00896 0.00000 22 9D+2 0.00871 0.00435 0.00435 0.00000 23 9D-2 0.00871 0.00435 0.00435 0.00000 24 10F 0 0.00198 0.00099 0.00099 0.00000 25 10F+1 0.00085 0.00042 0.00042 0.00000 26 10F-1 0.00085 0.00042 0.00042 0.00000 27 10F+2 0.00001 0.00001 0.00001 0.00000 28 10F-2 0.00001 0.00001 0.00001 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00133 0.00066 0.00066 0.00000 31 2 Cl 1S 1.99998 0.99999 0.99999 0.00000 32 2S 1.90296 0.95148 0.95148 0.00000 33 3S 1.13794 0.56897 0.56897 0.00000 34 4S 0.19195 0.09597 0.09597 0.00000 35 5S 0.69668 0.34834 0.34834 0.00000 36 6PX 1.96269 0.98135 0.98135 0.00000 37 6PY 1.96269 0.98135 0.98135 0.00000 38 6PZ 1.95488 0.97744 0.97744 0.00000 39 7PX 1.03852 0.51926 0.51926 0.00000 40 7PY 1.03852 0.51926 0.51926 0.00000 41 7PZ 0.76175 0.38087 0.38087 0.00000 42 8PX 0.39483 0.19742 0.19742 0.00000 43 8PY 0.39483 0.19742 0.19742 0.00000 44 8PZ 0.27969 0.13984 0.13984 0.00000 45 9PX 0.57811 0.28906 0.28906 0.00000 46 9PY 0.57811 0.28906 0.28906 0.00000 47 9PZ 0.28124 0.14062 0.14062 0.00000 48 10D 0 0.00891 0.00445 0.00445 0.00000 49 10D+1 0.00141 0.00070 0.00070 0.00000 50 10D-1 0.00141 0.00070 0.00070 0.00000 51 10D+2 0.00001 0.00000 0.00000 0.00000 52 10D-2 0.00001 0.00000 0.00000 0.00000 53 11D 0 0.02504 0.01252 0.01252 0.00000 54 11D+1 0.00661 0.00330 0.00330 0.00000 55 11D-1 0.00661 0.00330 0.00330 0.00000 56 11D+2 0.00006 0.00003 0.00003 0.00000 57 11D-2 0.00006 0.00003 0.00003 0.00000 58 12F 0 0.00267 0.00134 0.00134 0.00000 59 12F+1 0.00086 0.00043 0.00043 0.00000 60 12F-1 0.00086 0.00043 0.00043 0.00000 61 12F+2 0.00001 0.00001 0.00001 0.00000 62 12F-2 0.00001 0.00001 0.00001 0.00000 63 12F+3 0.00000 0.00000 0.00000 0.00000 64 12F-3 0.00000 0.00000 0.00000 0.00000 65 3 H 1S 0.26631 0.13315 0.13315 0.00000 66 2S 0.49587 0.24793 0.24793 0.00000 67 3S 0.08821 0.04411 0.04411 0.00000 68 4PX 0.00099 0.00050 0.00050 0.00000 69 4PY 0.00666 0.00333 0.00333 0.00000 70 4PZ 0.00150 0.00075 0.00075 0.00000 71 5PX 0.00788 0.00394 0.00394 0.00000 72 5PY 0.00594 0.00297 0.00297 0.00000 73 5PZ 0.00711 0.00355 0.00355 0.00000 74 6D 0 0.00029 0.00014 0.00014 0.00000 75 6D+1 0.00003 0.00002 0.00002 0.00000 76 6D-1 0.00073 0.00036 0.00036 0.00000 77 6D+2 0.00053 0.00027 0.00027 0.00000 78 6D-2 0.00065 0.00033 0.00033 0.00000 79 4 H 1S 0.26631 0.13315 0.13315 0.00000 80 2S 0.49587 0.24793 0.24793 0.00000 81 3S 0.08821 0.04411 0.04411 0.00000 82 4PX 0.00525 0.00262 0.00262 0.00000 83 4PY 0.00241 0.00121 0.00121 0.00000 84 4PZ 0.00150 0.00075 0.00075 0.00000 85 5PX 0.00642 0.00321 0.00321 0.00000 86 5PY 0.00739 0.00370 0.00370 0.00000 87 5PZ 0.00711 0.00355 0.00355 0.00000 88 6D 0 0.00029 0.00014 0.00014 0.00000 89 6D+1 0.00055 0.00028 0.00028 0.00000 90 6D-1 0.00021 0.00010 0.00010 0.00000 91 6D+2 0.00062 0.00031 0.00031 0.00000 92 6D-2 0.00056 0.00028 0.00028 0.00000 93 5 H 1S 0.26631 0.13315 0.13315 0.00000 94 2S 0.49587 0.24793 0.24793 0.00000 95 3S 0.08821 0.04411 0.04411 0.00000 96 4PX 0.00525 0.00262 0.00262 0.00000 97 4PY 0.00241 0.00121 0.00121 0.00000 98 4PZ 0.00150 0.00075 0.00075 0.00000 99 5PX 0.00642 0.00321 0.00321 0.00000 100 5PY 0.00739 0.00370 0.00370 0.00000 101 5PZ 0.00711 0.00355 0.00355 0.00000 102 6D 0 0.00029 0.00014 0.00014 0.00000 103 6D+1 0.00055 0.00028 0.00028 0.00000 104 6D-1 0.00021 0.00010 0.00010 0.00000 105 6D+2 0.00062 0.00031 0.00031 0.00000 106 6D-2 0.00056 0.00028 0.00028 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.646818 0.238843 0.418786 0.418786 0.418786 2 Cl 0.238843 17.078003 -0.035648 -0.035648 -0.035648 3 H 0.418786 -0.035648 0.558465 -0.029455 -0.029455 4 H 0.418786 -0.035648 -0.029455 0.558465 -0.029455 5 H 0.418786 -0.035648 -0.029455 -0.029455 0.558465 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.142020 0.000000 2 Cl -0.209902 0.000000 3 H 0.117307 0.000000 4 H 0.117307 0.000000 5 H 0.117307 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.209902 0.000000 2 Cl -0.209902 0.000000 Electronic spatial extent (au): = 132.2819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1825 Tot= 2.1825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9286 YY= -19.9286 ZZ= -18.1227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6020 YY= -0.6020 ZZ= 1.2039 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8109 ZZZ= 1.4655 XYY= 0.0000 XXY= -0.8109 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0304 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.1003 YYYY= -28.1003 ZZZZ= -117.1766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2406 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3668 XXZZ= -24.2677 YYZZ= -24.2677 XXYZ= 1.2406 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.099276396429D+01 E-N=-1.288576608140D+03 KE= 4.990573336445D+02 Symmetry A' KE= 4.512591894290D+02 Symmetry A" KE= 4.779814421545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -104.822403 137.134681 2 (A1)--O -11.293037 16.022443 3 (A1)--O -10.547340 21.789304 4 (A1)--O -8.014159 20.619065 5 (E)--O -8.012357 20.657861 6 (E)--O -8.012357 20.657861 7 (A1)--O -1.122083 2.398029 8 (A1)--O -0.914819 1.849820 9 (E)--O -0.616189 1.063718 10 (E)--O -0.616189 1.063718 11 (A1)--O -0.540628 1.917181 12 (E)--O -0.434552 2.177493 13 (E)--O -0.434552 2.177493 14 (A1)--V 0.130625 0.600869 15 (A1)--V 0.192328 1.276974 16 (E)--V 0.202887 0.441742 17 (E)--V 0.202887 0.441742 18 (A1)--V 0.370963 0.996467 19 (E)--V 0.376241 0.665724 20 (E)--V 0.376241 0.665724 21 (A1)--V 0.467375 1.612315 22 (E)--V 0.518140 1.317711 23 (E)--V 0.518140 1.317711 24 (E)--V 0.566187 1.276796 25 (E)--V 0.566187 1.276796 26 (A1)--V 0.611136 1.558495 27 (E)--V 0.638400 1.327153 28 (E)--V 0.638400 1.327153 29 (E)--V 0.688056 1.366484 30 (E)--V 0.688056 1.366484 31 (A1)--V 0.688822 1.694116 32 (A1)--V 0.871929 1.857471 33 (E)--V 0.964120 1.494008 34 (E)--V 0.964120 1.494008 35 (A2)--V 1.039897 1.223740 36 (A1)--V 1.144060 2.373593 37 (E)--V 1.154586 1.577467 38 (E)--V 1.154586 1.577467 39 (A1)--V 1.246059 2.085741 40 (E)--V 1.278627 1.647400 41 (E)--V 1.278627 1.647400 42 (A1)--V 1.330609 1.964481 43 (E)--V 1.496849 2.080321 44 (E)--V 1.496849 2.080321 45 (E)--V 1.538929 2.045788 46 (E)--V 1.538929 2.045788 47 (A1)--V 1.761513 3.214127 48 (E)--V 2.235122 3.675385 49 (E)--V 2.235122 3.675385 50 (A1)--V 2.247006 3.615980 51 (E)--V 2.290510 3.733239 52 (E)--V 2.290510 3.733239 53 (E)--V 2.312904 3.699062 54 (E)--V 2.312904 3.699062 55 (A1)--V 2.423032 3.208913 56 (A2)--V 2.427046 3.175691 57 (A1)--V 2.500200 5.292384 58 (E)--V 2.533505 3.588574 59 (E)--V 2.533505 3.588574 60 (A1)--V 2.582794 5.790799 61 (E)--V 2.594668 7.244026 62 (E)--V 2.594668 7.244026 63 (E)--V 2.687122 4.884814 64 (E)--V 2.687122 4.884814 65 (A1)--V 2.695287 4.272719 66 (A1)--V 2.989403 5.101973 67 (E)--V 3.032910 4.450827 68 (E)--V 3.032910 4.450827 69 (A2)--V 3.095620 3.635572 70 (E)--V 3.235775 4.076879 71 (E)--V 3.235775 4.076879 72 (E)--V 3.360824 4.590191 73 (E)--V 3.360824 4.590191 74 (E)--V 3.421980 4.402664 75 (E)--V 3.421980 4.402664 76 (A2)--V 3.567319 3.923405 77 (A1)--V 3.643070 5.028768 78 (E)--V 3.695977 4.505757 79 (E)--V 3.695977 4.505757 80 (A1)--V 3.781574 4.715559 81 (E)--V 3.908329 4.552067 82 (E)--V 3.908329 4.552067 83 (A1)--V 4.094588 5.001539 84 (E)--V 4.097311 4.684500 85 (E)--V 4.097311 4.684500 86 (A1)--V 4.208785 7.511114 87 (E)--V 4.281383 4.795499 88 (E)--V 4.281383 4.795499 89 (A2)--V 4.328450 4.710365 90 (E)--V 4.397842 4.925547 91 (E)--V 4.397842 4.925547 92 (A1)--V 4.509995 5.001478 93 (A1)--V 4.806048 7.122201 94 (E)--V 5.053218 5.872933 95 (E)--V 5.053218 5.872933 96 (A1)--V 5.258937 7.365183 97 (E)--V 5.335771 6.075484 98 (E)--V 5.335771 6.075484 99 (A1)--V 5.474560 9.666954 100 (E)--V 5.515461 6.197961 101 (E)--V 5.515461 6.197961 102 (A2)--V 5.537218 6.091623 103 (A1)--V 5.632471 9.894165 104 (E)--V 6.149607 7.305338 105 (E)--V 6.149607 7.305338 106 (A1)--V 13.104843 30.286698 Total kinetic energy from orbitals= 4.990573336445D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 16:22:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C1H3Cl1\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ \0,1\C\Cl,1,1.79885648\H,1,1.08881113,2,108.3077969\H,1,1.08881113,2,1 08.3077969,3,120.,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Version=ES6 4L-G09RevD.01\State=1-A1\HF=-499.1475385\MP2=-499.5690496\MP3=-499.597 7293\PUHF=-499.1475385\PMP2-0=-499.5690496\MP4SDQ=-499.5988106\CCSD=-4 99.5982757\CCSD(T)=-499.6144101\RMSD=6.230e-09\PG=C03V [C3(C1Cl1),3SGV (H1)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 4 minutes 53.2 seconds. File lengths (MBytes): RWF= 460 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 16:22:23 2019.