Entering Gaussian System, Link 0=g09 Input=HOCl.inp Output=HOCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192862.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192863. 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 03:48:34 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 OH Cl 1 OCl 2 HOCl Variables: OH 0.96805 OCl 1.70746 HOCl 102.46612 NAtoms= 3 NQM= 3 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 IAtWgt= 16 1 35 AtmWgt= 15.9949146 1.0078250 34.9688527 NucSpn= 0 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 2.7928460 0.8218740 AtZNuc= 8.0000000 1.0000000 17.0000000 Leave Link 101 at Wed Mar 27 03:48:35 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.968046 3 17 0 1.667202 0.000000 -0.368576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968046 0.000000 3 Cl 1.707457 2.136849 0.000000 Stoichiometry ClHO Framework group CS[SG(ClHO)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.036355 1.108377 0.000000 2 1 0 -0.908869 1.317342 0.000000 3 17 0 0.036355 -0.599080 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 Leave Link 202 at Wed Mar 27 03:48:35 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 94 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 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 O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 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 O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.068700529445 2.094529639633 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 -1.717513236135 2.489415791853 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 -1.717513236135 2.489415791853 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 -1.717513236135 2.489415791853 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 -1.717513236135 2.489415791853 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 -1.717513236135 2.489415791853 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 -1.717513236135 2.489415791853 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom Cl3 Shell 17 S 11 bf 45 - 45 0.068700529445 -1.132097229936 0.000000000000 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 Cl3 Shell 18 S 9 bf 46 - 46 0.068700529445 -1.132097229936 0.000000000000 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 Cl3 Shell 19 S 8 bf 47 - 47 0.068700529445 -1.132097229936 0.000000000000 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 Cl3 Shell 20 S 1 bf 48 - 48 0.068700529445 -1.132097229936 0.000000000000 0.9768000000D+00 0.1000000000D+01 Atom Cl3 Shell 21 S 1 bf 49 - 49 0.068700529445 -1.132097229936 0.000000000000 0.1625000000D+00 0.1000000000D+01 Atom Cl3 Shell 22 P 6 bf 50 - 52 0.068700529445 -1.132097229936 0.000000000000 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 Cl3 Shell 23 P 6 bf 53 - 55 0.068700529445 -1.132097229936 0.000000000000 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 Cl3 Shell 24 P 1 bf 56 - 58 0.068700529445 -1.132097229936 0.000000000000 0.1022000000D+01 0.1000000000D+01 Atom Cl3 Shell 25 P 1 bf 59 - 61 0.068700529445 -1.132097229936 0.000000000000 0.1301000000D+00 0.1000000000D+01 Atom Cl3 Shell 26 D 1 bf 62 - 66 0.068700529445 -1.132097229936 0.000000000000 0.1046000000D+01 0.1000000000D+01 Atom Cl3 Shell 27 D 1 bf 67 - 71 0.068700529445 -1.132097229936 0.000000000000 0.3440000000D+00 0.1000000000D+01 Atom Cl3 Shell 28 F 1 bf 72 - 78 0.068700529445 -1.132097229936 0.000000000000 0.7060000000D+00 0.1000000000D+01 There are 62 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 78 basis functions, 163 primitive gaussians, 89 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 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 03:48:35 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= 78 RedAO= T EigKep= 4.57D-03 NBF= 53 25 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 53 25 Leave Link 302 at Wed Mar 27 03:48:35 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 03:48:35 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= -534.523749083252 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Mar 27 03:48:35 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=7314142. IVT= 43525 IEndB= 43525 NGot= 33554432 MDV= 28661490 LenX= 28661490 LenY= 28653128 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.840567590764 DIIS: error= 7.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.840567590764 IErMin= 1 ErrMin= 7.02D-02 ErrMax= 7.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.561 Goal= None Shift= 0.000 GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.03D-03 MaxDP=6.26D-02 OVMax= 1.05D-01 Cycle 2 Pass 1 IDiag 1: E= -534.892501890273 Delta-E= -0.051934299509 Rises=F Damp=F DIIS: error= 1.91D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.892501890273 IErMin= 2 ErrMin= 1.91D-02 ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-02 BMatP= 2.73D-01 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: 0.204D+00 0.796D+00 Coeff-En: 0.213D-01 0.979D+00 Coeff: 0.169D+00 0.831D+00 Gap= 0.591 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=3.40D-02 DE=-5.19D-02 OVMax= 7.10D-02 Cycle 3 Pass 1 IDiag 1: E= -534.912749022193 Delta-E= -0.020247131920 Rises=F Damp=F DIIS: error= 8.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.912749022193 IErMin= 3 ErrMin= 8.20D-03 ErrMax= 8.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-03 BMatP= 4.00D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02 Coeff-Com: -0.206D-01 0.305D+00 0.715D+00 Coeff-En: 0.000D+00 0.772D-01 0.923D+00 Coeff: -0.189D-01 0.287D+00 0.732D+00 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=5.42D-04 MaxDP=1.16D-02 DE=-2.02D-02 OVMax= 2.83D-02 Cycle 4 Pass 1 IDiag 1: E= -534.918706876996 Delta-E= -0.005957854803 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.918706876996 IErMin= 4 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 8.81D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.325D-02-0.309D-01 0.182D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.321D-02-0.305D-01 0.180D-01 0.102D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=1.78D-03 DE=-5.96D-03 OVMax= 2.25D-03 Cycle 5 Pass 1 IDiag 1: E= -534.918782360037 Delta-E= -0.000075483041 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.918782360037 IErMin= 5 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 7.79D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.195D-02-0.240D-01-0.517D-01-0.414D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D-02-0.239D-01-0.516D-01-0.413D-01 0.111D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=5.71D-04 DE=-7.55D-05 OVMax= 1.38D-03 Cycle 6 Pass 1 IDiag 1: E= -534.918791933875 Delta-E= -0.000009573838 Rises=F Damp=F DIIS: error= 7.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.918791933875 IErMin= 6 ErrMin= 7.18D-05 ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01 Coeff: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.73D-04 DE=-9.57D-06 OVMax= 6.83D-04 Cycle 7 Pass 1 IDiag 1: E= -534.918793486650 Delta-E= -0.000001552775 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.918793486650 IErMin= 7 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 5.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00 Coeff-Com: 0.138D+01 Coeff: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00 Coeff: 0.138D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=8.05D-05 DE=-1.55D-06 OVMax= 2.52D-04 Cycle 8 Pass 1 IDiag 1: E= -534.918793642949 Delta-E= -0.000000156299 Rises=F Damp=F DIIS: error= 8.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.918793642949 IErMin= 8 ErrMin= 8.85D-06 ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01 Coeff-Com: -0.194D+00 0.120D+01 Coeff: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01 Coeff: -0.194D+00 0.120D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.87D-05 DE=-1.56D-07 OVMax= 8.37D-05 Cycle 9 Pass 1 IDiag 1: E= -534.918793654964 Delta-E= -0.000000012015 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.918793654964 IErMin= 9 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01 Coeff-Com: -0.191D+00-0.281D+00 0.140D+01 Coeff: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01 Coeff: -0.191D+00-0.281D+00 0.140D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=1.15D-05 DE=-1.20D-08 OVMax= 4.80D-05 Cycle 10 Pass 1 IDiag 1: E= -534.918793657561 Delta-E= -0.000000002597 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.918793657561 IErMin=10 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01 Coeff-Com: 0.843D-01 0.958D-02-0.581D+00 0.151D+01 Coeff: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01 Coeff: 0.843D-01 0.958D-02-0.581D+00 0.151D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=4.27D-06 DE=-2.60D-09 OVMax= 1.70D-05 Cycle 11 Pass 1 IDiag 1: E= -534.918793657824 Delta-E= -0.000000000263 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.918793657824 IErMin=11 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04 Coeff-Com: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01 Coeff: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04 Coeff: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=1.06D-06 DE=-2.63D-10 OVMax= 4.08D-06 Cycle 12 Pass 1 IDiag 1: E= -534.918793657839 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.918793657839 IErMin=12 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02 Coeff-Com: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01 Coeff: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02 Coeff: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.98D-07 DE=-1.48D-11 OVMax= 6.96D-07 Cycle 13 Pass 1 IDiag 1: E= -534.918793657841 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.82D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.918793657841 IErMin=13 ErrMin= 9.82D-09 ErrMax= 9.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-15 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03 Coeff-Com: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00 Coeff-Com: 0.135D+01 Coeff: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03 Coeff: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00 Coeff: 0.135D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=2.06D-09 MaxDP=3.34D-08 DE=-2.05D-12 OVMax= 1.13D-07 SCF Done: E(ROHF) = -534.918793658 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.347548973430D+02 PE=-1.374737162023D+03 EE= 2.543310913674D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:48:37 2019, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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 4.09D-04 Largest core mixing into a valence orbital is 1.41D-04 Largest valence mixing into a core orbital is 4.09D-04 Largest core mixing into a valence orbital is 1.41D-04 Range of M.O.s used for correlation: 7 78 NBasis= 78 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 72 NOA= 7 NOB= 7 NVA= 65 NVB= 65 Singles contribution to E2= -0.4377338919D-15 Leave Link 801 at Wed Mar 27 03:48:38 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= 2 MOrb= 7 LenV= 33197955 LASXX= 611483 LTotXX= 611483 LenRXX= 611483 LTotAB= 646164 MaxLAS= 2018520 LenRXY= 2018520 NonZer= 2114784 LenScr= 3670016 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 6300019 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 7 LenV= 33197955 LASXX= 611483 LTotXX= 611483 LenRXX= 2018520 LTotAB= 526999 MaxLAS= 2018520 LenRXY= 526999 NonZer= 2114784 LenScr= 3670016 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 6215535 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1662862709D-01 E2= -0.5436404540D-01 alpha-beta T2 = 0.9633151378D-01 E2= -0.3300015302D+00 beta-beta T2 = 0.1662862709D-01 E2= -0.5436404540D-01 ANorm= 0.1062821136D+01 E2 = -0.4387296210D+00 EUMP2 = -0.53535752327887D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.53491879366D+03 E(PMP2)= -0.53535752328D+03 Leave Link 804 at Wed Mar 27 03:48:42 2019, MaxMem= 33554432 cpu: 3.8 (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=7272007. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.27286102D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0810482D-01 conv= 1.00D-05. RLE energy= -0.4283081403 E3= -0.16611048D-01 EROMP3= -0.53537413433D+03 E4(SDQ)= -0.36150311D-02 ROMP4(SDQ)= -0.53537774936D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.42805457 E(Corr)= -535.34684823 NORM(A)= 0.10590638D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8636596D-01 conv= 1.00D-05. RLE energy= -0.4324591869 DE(Corr)= -0.44443977 E(CORR)= -535.36323343 Delta=-1.64D-02 NORM(A)= 0.10603504D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7757213D-01 conv= 1.00D-05. RLE energy= -0.4447943630 DE(Corr)= -0.44734334 E(CORR)= -535.36613700 Delta=-2.90D-03 NORM(A)= 0.10652366D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2125784D-01 conv= 1.00D-05. RLE energy= -0.4584620372 DE(Corr)= -0.45161164 E(CORR)= -535.37040529 Delta=-4.27D-03 NORM(A)= 0.10727781D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0805278D-02 conv= 1.00D-05. RLE energy= -0.4567511745 DE(Corr)= -0.45812223 E(CORR)= -535.37691589 Delta=-6.51D-03 NORM(A)= 0.10719386D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7700356D-02 conv= 1.00D-05. RLE energy= -0.4577873305 DE(Corr)= -0.45729702 E(CORR)= -535.37609068 Delta= 8.25D-04 NORM(A)= 0.10726021D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7766330D-03 conv= 1.00D-05. RLE energy= -0.4577783682 DE(Corr)= -0.45778343 E(CORR)= -535.37657708 Delta=-4.86D-04 NORM(A)= 0.10726140D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.2853774D-04 conv= 1.00D-05. RLE energy= -0.4577827028 DE(Corr)= -0.45778427 E(CORR)= -535.37657793 Delta=-8.47D-07 NORM(A)= 0.10726158D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.2156888D-04 conv= 1.00D-05. RLE energy= -0.4577815020 DE(Corr)= -0.45778032 E(CORR)= -535.37657397 Delta= 3.96D-06 NORM(A)= 0.10726169D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.4954487D-04 conv= 1.00D-05. RLE energy= -0.4577821021 DE(Corr)= -0.45778137 E(CORR)= -535.37657503 Delta=-1.05D-06 NORM(A)= 0.10726176D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.4716724D-05 conv= 1.00D-05. RLE energy= -0.4577818107 DE(Corr)= -0.45778157 E(CORR)= -535.37657523 Delta=-2.01D-07 NORM(A)= 0.10726180D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.2636490D-05 conv= 1.00D-05. RLE energy= -0.4577821059 DE(Corr)= -0.45778201 E(CORR)= -535.37657567 Delta=-4.36D-07 NORM(A)= 0.10726182D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5050246D-05 conv= 1.00D-05. RLE energy= -0.4577819779 DE(Corr)= -0.45778193 E(CORR)= -535.37657558 Delta= 8.19D-08 NORM(A)= 0.10726182D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.5857681D-06 conv= 1.00D-05. RLE energy= -0.4577819864 DE(Corr)= -0.45778199 E(CORR)= -535.37657565 Delta=-6.45D-08 NORM(A)= 0.10726182D+01 CI/CC converged in 14 iterations to DelEn=-6.45D-08 Conv= 1.00D-07 ErrA1= 5.59D-06 Conv= 1.00D-05 Largest amplitude= 6.56D-02 Time for triples= 39.57 seconds. T4(CCSD)= -0.18550093D-01 T5(CCSD)= 0.45699164D-03 CCSD(T)= -0.53539466875D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:51:36 2019, MaxMem= 33554432 cpu: 58.3 (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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290 Alpha occ. eigenvalues -- -8.07275 -1.40520 -1.06035 -0.71568 -0.60895 Alpha occ. eigenvalues -- -0.59749 -0.46795 -0.44443 Alpha virt. eigenvalues -- 0.09096 0.16731 0.47105 0.48545 0.48753 Alpha virt. eigenvalues -- 0.54518 0.57898 0.62142 0.63097 0.64231 Alpha virt. eigenvalues -- 0.65751 0.74567 0.81768 0.85857 0.91314 Alpha virt. eigenvalues -- 1.00554 1.10025 1.32332 1.52226 1.76380 Alpha virt. eigenvalues -- 1.90807 1.98376 2.12175 2.14113 2.22382 Alpha virt. eigenvalues -- 2.23252 2.24344 2.27550 2.29821 2.39154 Alpha virt. eigenvalues -- 2.39540 2.41424 2.44640 2.54038 2.54609 Alpha virt. eigenvalues -- 2.57199 2.77311 2.78702 2.90112 3.17338 Alpha virt. eigenvalues -- 3.50995 3.55235 3.76263 3.99316 4.01730 Alpha virt. eigenvalues -- 4.08056 4.30273 4.45441 4.57023 4.80863 Alpha virt. eigenvalues -- 4.98937 5.31392 5.65824 5.78905 5.81907 Alpha virt. eigenvalues -- 6.00904 6.84068 6.89006 6.93209 6.97600 Alpha virt. eigenvalues -- 7.05451 7.11073 7.35710 7.70685 11.29350 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290 1 1 O 1S 0.00000 0.97702 -0.00004 -0.00013 0.00002 2 2S 0.00000 -0.00822 0.00009 -0.00014 0.00013 3 3S 0.00000 0.04319 -0.00011 -0.00013 -0.00002 4 4S -0.00005 0.00209 0.00139 0.00323 0.00029 5 5PX 0.00000 -0.00157 0.00002 0.00004 0.00002 6 5PY 0.00000 -0.00125 -0.00003 -0.00007 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00124 -0.00009 -0.00018 -0.00005 9 6PY 0.00002 0.00083 -0.00057 -0.00083 0.00002 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00001 0.00002 -0.00035 -0.00071 -0.00005 12 7PY 0.00002 -0.00048 -0.00053 -0.00168 -0.00020 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00006 0.00000 0.00001 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 0.00013 -0.00005 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0.11035 0.00000 58 8PZ 0.41274 0.20637 0.20637 0.00000 59 9PX 0.54802 0.27401 0.27401 0.00000 60 9PY 0.13323 0.06661 0.06661 0.00000 61 9PZ 0.54357 0.27178 0.27178 0.00000 62 10D 0 0.00352 0.00176 0.00176 0.00000 63 10D+1 0.00000 0.00000 0.00000 0.00000 64 10D-1 0.00388 0.00194 0.00194 0.00000 65 10D+2 0.01055 0.00528 0.00528 0.00000 66 10D-2 0.00236 0.00118 0.00118 0.00000 67 11D 0 0.00840 0.00420 0.00420 0.00000 68 11D+1 0.00005 0.00003 0.00003 0.00000 69 11D-1 0.01928 0.00964 0.00964 0.00000 70 11D+2 0.02473 0.01237 0.01237 0.00000 71 11D-2 0.01276 0.00638 0.00638 0.00000 72 12F 0 0.00117 0.00058 0.00058 0.00000 73 12F+1 0.00014 0.00007 0.00007 0.00000 74 12F-1 0.00224 0.00112 0.00112 0.00000 75 12F+2 0.00189 0.00094 0.00094 0.00000 76 12F-2 0.00001 0.00000 0.00000 0.00000 77 12F+3 0.00194 0.00097 0.00097 0.00000 78 12F-3 0.00361 0.00181 0.00181 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.898342 0.327173 0.096550 2 H 0.327173 0.445951 -0.025692 3 Cl 0.096550 -0.025692 16.859647 Atomic-Atomic Spin Densities. 1 2 3 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 Cl 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.322064 0.000000 2 H 0.252569 0.000000 3 Cl 0.069496 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.069496 0.000000 3 Cl 0.069496 0.000000 Electronic spatial extent (au): = 105.2017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6553 Y= 0.2162 Z= 0.0000 Tot= 1.6694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8667 YY= -16.5219 ZZ= -19.1381 XY= -2.6324 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6422 YY= 0.9870 ZZ= -1.6292 XY= -2.6324 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4472 YYY= 1.0457 ZZZ= 0.0000 XYY= -3.6435 XXY= 3.8309 XXZ= 0.0000 XZZ= -0.2295 YZZ= 0.9592 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5409 YYYY= -78.3807 ZZZZ= -19.0654 XXXY= -0.8146 XXXZ= 0.0000 YYYX= -3.5041 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.1465 XXZZ= -6.6026 YYZZ= -18.7295 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5193 N-N= 5.073237965498D+01 E-N=-1.374737161991D+03 KE= 5.347548973430D+02 Symmetry A' KE= 4.839742951239D+02 Symmetry A" KE= 5.078060221908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.888901 137.136004 2 O -20.640683 29.201625 3 O -10.608808 21.796309 4 O -8.075941 20.607921 5 O -8.072897 20.668273 6 O -8.072752 20.669341 7 O -1.405196 2.650792 8 O -1.060355 3.103844 9 O -0.715677 2.050569 10 O -0.608954 2.187110 11 O -0.597495 2.343474 12 O -0.467954 2.428335 13 O -0.444428 2.533850 14 V 0.090959 1.873039 15 V 0.167305 1.151902 16 V 0.471050 1.638534 17 V 0.485449 1.374815 18 V 0.487525 1.357074 19 V 0.545183 1.400605 20 V 0.578984 1.776697 21 V 0.621417 1.656175 22 V 0.630970 1.337321 23 V 0.642310 1.603302 24 V 0.657509 1.717735 25 V 0.745672 1.440627 26 V 0.817678 1.669481 27 V 0.858568 2.006174 28 V 0.913135 1.229130 29 V 1.005538 2.333186 30 V 1.100250 1.858162 31 V 1.323318 2.290846 32 V 1.522262 2.795784 33 V 1.763803 2.616921 34 V 1.908073 2.797312 35 V 1.983764 2.574434 36 V 2.121750 3.085207 37 V 2.141134 3.976317 38 V 2.223823 4.100200 39 V 2.232516 4.055155 40 V 2.243443 4.057329 41 V 2.275502 4.153397 42 V 2.298206 3.903012 43 V 2.391535 3.181003 44 V 2.395400 3.249116 45 V 2.414242 3.226384 46 V 2.446402 4.030010 47 V 2.540380 8.128841 48 V 2.546094 7.705117 49 V 2.571994 5.601939 50 V 2.773113 4.105397 51 V 2.787021 4.165374 52 V 2.901119 4.390271 53 V 3.173380 7.021930 54 V 3.509947 3.958652 55 V 3.552348 4.229054 56 V 3.762628 5.552695 57 V 3.993159 5.105197 58 V 4.017303 6.297855 59 V 4.080560 6.426613 60 V 4.302731 5.193862 61 V 4.454414 6.762676 62 V 4.570229 11.467589 63 V 4.808629 7.842885 64 V 4.989367 9.357512 65 V 5.313924 8.227033 66 V 5.658241 6.683794 67 V 5.789045 7.304567 68 V 5.819072 6.763134 69 V 6.009043 8.297561 70 V 6.840676 9.256214 71 V 6.890060 9.085528 72 V 6.932090 9.425171 73 V 6.975998 10.739098 74 V 7.054505 8.352348 75 V 7.110728 9.337472 76 V 7.357103 9.594272 77 V 7.706848 10.695544 78 V 11.293504 28.501448 Total kinetic energy from orbitals= 5.347548973430D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 O(17) 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 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 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 03:51:37 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\Cl1H1O1\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl, 1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-53 4.9187937\MP2=-535.3575233\MP3=-535.3741343\PUHF=-534.9187937\PMP2-0=- 535.3575233\MP4SDQ=-535.3777494\CCSD=-535.3765756\CCSD(T)=-535.3946688 \RMSD=2.060e-09\PG=CS [SG(Cl1H1O1)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 178 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:51:37 2019.