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/41747/Gau-2772.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2773. 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-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 13:43:17 2019, MaxMem= 0 cpu: 0.1 (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 13:43:17 2019, MaxMem= 33554432 cpu: 0.2 (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 13:43:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 77 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 P 3 bf 4 - 6 0.068700529445 2.094529639633 0.000000000000 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 5 P 1 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.068700529445 2.094529639633 0.000000000000 0.1185000000D+01 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 -1.717513236135 2.489415791853 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 8 S 1 bf 16 - 16 -1.717513236135 2.489415791853 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 -1.717513236135 2.489415791853 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom Cl3 Shell 10 S 9 bf 20 - 20 0.068700529445 -1.132097229936 0.000000000000 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl3 Shell 11 S 8 bf 21 - 21 0.068700529445 -1.132097229936 0.000000000000 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl3 Shell 12 S 8 bf 22 - 22 0.068700529445 -1.132097229936 0.000000000000 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl3 Shell 13 S 1 bf 23 - 23 0.068700529445 -1.132097229936 0.000000000000 0.1938000000D+00 0.1000000000D+01 Atom Cl3 Shell 14 P 6 bf 24 - 26 0.068700529445 -1.132097229936 0.000000000000 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl3 Shell 15 P 6 bf 27 - 29 0.068700529445 -1.132097229936 0.000000000000 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl3 Shell 16 P 1 bf 30 - 32 0.068700529445 -1.132097229936 0.000000000000 0.1620000000D+00 0.1000000000D+01 Atom Cl3 Shell 17 D 1 bf 33 - 37 0.068700529445 -1.132097229936 0.000000000000 0.6000000000D+00 0.1000000000D+01 There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 37 basis functions, 111 primitive gaussians, 39 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 13:43:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 5.34D-02 NBF= 27 10 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 Leave Link 302 at Wed Mar 27 13:43:18 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:43:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -534.466034451771 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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Mar 27 13:43:18 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1140183. IVT= 23662 IEndB= 23662 NGot= 33554432 MDV= 33267792 LenX= 33267792 LenY= 33265830 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= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.815622675028 DIIS: error= 3.84D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.815622675028 IErMin= 1 ErrMin= 3.84D-02 ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.570 Goal= None Shift= 0.000 GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.65D-03 MaxDP=1.02D-01 OVMax= 9.60D-02 Cycle 2 Pass 1 IDiag 1: E= -534.851661300836 Delta-E= -0.036038625808 Rises=F Damp=F DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.851661300836 IErMin= 2 ErrMin= 2.01D-02 ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.15D-01 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: 0.292D+00 0.708D+00 Coeff-En: 0.107D+00 0.893D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.590 Goal= None Shift= 0.000 RMSDP=3.58D-03 MaxDP=4.65D-02 DE=-3.60D-02 OVMax= 5.11D-02 Cycle 3 Pass 1 IDiag 1: E= -534.870726664574 Delta-E= -0.019065363739 Rises=F Damp=F DIIS: error= 5.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.870726664574 IErMin= 3 ErrMin= 5.37D-03 ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.86D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 Coeff-Com: -0.231D-01 0.195D+00 0.828D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.185D+00 0.837D+00 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=8.81D-04 MaxDP=1.40D-02 DE=-1.91D-02 OVMax= 1.77D-02 Cycle 4 Pass 1 IDiag 1: E= -534.872647726664 Delta-E= -0.001921062090 Rises=F Damp=F DIIS: error= 7.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.872647726664 IErMin= 4 ErrMin= 7.64D-04 ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 2.28D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 Coeff-Com: -0.219D-02-0.527D-01-0.679D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.217D-02-0.523D-01-0.674D-01 0.112D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=2.45D-03 DE=-1.92D-03 OVMax= 2.12D-03 Cycle 5 Pass 1 IDiag 1: E= -534.872699548939 Delta-E= -0.000051822275 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.872699548939 IErMin= 5 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.240D-02-0.163D-01-0.584D-01-0.608D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D-02-0.162D-01-0.583D-01-0.607D-01 0.113D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=7.84D-04 DE=-5.18D-05 OVMax= 1.29D-03 Cycle 6 Pass 1 IDiag 1: E= -534.872706120199 Delta-E= -0.000006571260 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.872706120199 IErMin= 6 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 Coeff: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=3.41D-04 DE=-6.57D-06 OVMax= 5.92D-04 Cycle 7 Pass 1 IDiag 1: E= -534.872706999890 Delta-E= -0.000000879691 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.872706999890 IErMin= 7 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 Coeff-Com: 0.112D+01 Coeff: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 Coeff: 0.112D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=4.63D-05 DE=-8.80D-07 OVMax= 1.39D-04 Cycle 8 Pass 1 IDiag 1: E= -534.872707046327 Delta-E= -0.000000046438 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.872707046327 IErMin= 8 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 Coeff-Com: -0.389D+00 0.144D+01 Coeff: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 Coeff: -0.389D+00 0.144D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=2.92D-05 DE=-4.64D-08 OVMax= 8.02D-05 Cycle 9 Pass 1 IDiag 1: E= -534.872707055183 Delta-E= -0.000000008856 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.872707055183 IErMin= 9 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 Coeff-Com: -0.256D-01-0.485D+00 0.147D+01 Coeff: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 Coeff: -0.256D-01-0.485D+00 0.147D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.38D-05 DE=-8.86D-09 OVMax= 3.62D-05 Cycle 10 Pass 1 IDiag 1: E= -534.872707056375 Delta-E= -0.000000001192 Rises=F Damp=F DIIS: error= 6.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.872707056375 IErMin=10 ErrMin= 6.35D-07 ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 Coeff-Com: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 Coeff: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 Coeff: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 7.91D-06 Cycle 11 Pass 1 IDiag 1: E= -534.872707056435 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.872707056435 IErMin=11 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 Coeff-Com: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 Coeff: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 Coeff: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=7.72D-07 DE=-6.01D-11 OVMax= 1.91D-06 Cycle 12 Pass 1 IDiag 1: E= -534.872707056438 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.872707056438 IErMin=12 ErrMin= 1.70D-08 ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 6.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 Coeff-Com: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 Coeff: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 Coeff: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=7.99D-08 DE=-3.18D-12 OVMax= 1.60D-07 SCF Done: E(ROHF) = -534.872707056 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.348404096605D+02 PE=-1.374806527428D+03 EE= 2.543610310556D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:43:19 2019, MaxMem= 33554432 cpu: 0.4 (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= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 3.14D-06 Largest core mixing into a valence orbital is 2.29D-06 Largest valence mixing into a core orbital is 3.14D-06 Largest core mixing into a valence orbital is 2.29D-06 Range of M.O.s used for correlation: 2 37 NBasis= 37 NAE= 13 NBE= 13 NFC= 1 NFV= 0 NROrb= 36 NOA= 12 NOB= 12 NVA= 24 NVB= 24 Singles contribution to E2= -0.2691072230D-14 Leave Link 801 at Wed Mar 27 13:43:20 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 12 LenV= 33346613 LASXX= 104514 LTotXX= 104514 LenRXX= 104514 LTotAB= 128010 MaxLAS= 336960 LenRXY= 336960 NonZer= 357264 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1490050 MaxDsk= -1 SrtSym= F 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. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 12 LenV= 33346613 LASXX= 104514 LTotXX= 104514 LenRXX= 336960 LTotAB= 57504 MaxLAS= 336960 LenRXY= 57504 NonZer= 357264 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1443040 MaxDsk= -1 SrtSym= F 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. 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 = 0.1325846526D-01 E2= -0.4394744690D-01 alpha-beta T2 = 0.7778578873D-01 E2= -0.2497510275D+00 beta-beta T2 = 0.1325846526D-01 E2= -0.4394744690D-01 ANorm= 0.1050858087D+01 E2 = -0.3376459213D+00 EUMP2 = -0.53521035297771D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53521035298D+03 Leave Link 804 at Wed Mar 27 13:43:21 2019, MaxMem= 33554432 cpu: 1.0 (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=1084265. 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= 703 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)= 0.19552108D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.2184159D-02 conv= 1.00D-05. RLE energy= -0.3319485891 E3= -0.13756991D-01 EROMP3= -0.53522410997D+03 E4(SDQ)= -0.41489088D-02 ROMP4(SDQ)= -0.53522825888D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.33185080 E(Corr)= -535.20455786 NORM(A)= 0.10487174D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.4681109D-01 conv= 1.00D-05. RLE energy= -0.3346872694 DE(Corr)= -0.34528459 E(CORR)= -535.21799165 Delta=-1.34D-02 NORM(A)= 0.10496137D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.7073396D-01 conv= 1.00D-05. RLE energy= -0.3442348254 DE(Corr)= -0.34690366 E(CORR)= -535.21961072 Delta=-1.62D-03 NORM(A)= 0.10536130D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.1767215D-01 conv= 1.00D-05. RLE energy= -0.3569539829 DE(Corr)= -0.35042700 E(CORR)= -535.22313406 Delta=-3.52D-03 NORM(A)= 0.10610462D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.2155937D-02 conv= 1.00D-05. RLE energy= -0.3541929253 DE(Corr)= -0.35616373 E(CORR)= -535.22887079 Delta=-5.74D-03 NORM(A)= 0.10594214D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.5701465D-02 conv= 1.00D-05. RLE energy= -0.3555178740 DE(Corr)= -0.35492401 E(CORR)= -535.22763106 Delta= 1.24D-03 NORM(A)= 0.10603108D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.4804794D-03 conv= 1.00D-05. RLE energy= -0.3555185139 DE(Corr)= -0.35552282 E(CORR)= -535.22822987 Delta=-5.99D-04 NORM(A)= 0.10603209D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.6761647D-04 conv= 1.00D-05. RLE energy= -0.3555197426 DE(Corr)= -0.35551921 E(CORR)= -535.22822627 Delta= 3.61D-06 NORM(A)= 0.10603234D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.2111380D-04 conv= 1.00D-05. RLE energy= -0.3555194087 DE(Corr)= -0.35551898 E(CORR)= -535.22822603 Delta= 2.33D-07 NORM(A)= 0.10603241D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 9.6281575D-05 conv= 1.00D-05. RLE energy= -0.3555198191 DE(Corr)= -0.35551935 E(CORR)= -535.22822640 Delta=-3.73D-07 NORM(A)= 0.10603244D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.6431874D-05 conv= 1.00D-05. RLE energy= -0.3555194812 DE(Corr)= -0.35551958 E(CORR)= -535.22822664 Delta=-2.32D-07 NORM(A)= 0.10603246D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.3963351D-05 conv= 1.00D-05. RLE energy= -0.3555196808 DE(Corr)= -0.35551966 E(CORR)= -535.22822672 Delta=-8.33D-08 NORM(A)= 0.10603247D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 5.2875618D-06 conv= 1.00D-05. RLE energy= -0.3555196536 DE(Corr)= -0.35551966 E(CORR)= -535.22822671 Delta= 7.53D-09 NORM(A)= 0.10603247D+01 CI/CC converged in 13 iterations to DelEn= 7.53D-09 Conv= 1.00D-07 ErrA1= 5.29D-06 Conv= 1.00D-05 Largest amplitude= 8.30D-02 Time for triples= 6.18 seconds. T4(CCSD)= -0.83917427D-02 T5(CCSD)= 0.26820148D-03 CCSD(T)= -0.53523635025D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 18.6 (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 Alpha occ. eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 Alpha occ. eigenvalues -- -0.59203 -0.46608 -0.44235 Alpha virt. eigenvalues -- 0.10482 0.20551 0.69967 0.74699 0.74758 Alpha virt. eigenvalues -- 0.77091 0.82131 0.91777 0.91932 0.95633 Alpha virt. eigenvalues -- 0.95864 1.20923 1.24542 1.31557 1.33211 Alpha virt. eigenvalues -- 1.54188 1.63721 2.02187 2.38979 2.95231 Alpha virt. eigenvalues -- 3.21758 3.24223 3.27467 3.97949 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 1 1 O 1S 0.00000 0.99718 0.00000 -0.00009 0.00000 2 2S 0.00000 0.01526 0.00033 0.00016 0.00006 3 3S 0.00002 -0.00396 -0.00025 -0.00005 -0.00014 4 4PX 0.00000 -0.00142 0.00001 0.00001 0.00007 5 4PY 0.00000 -0.00098 -0.00017 -0.00033 0.00001 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00003 0.00053 0.00076 0.00001 -0.00011 8 5PY -0.00004 0.00127 -0.00017 -0.00004 -0.00002 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00001 0.00018 0.00033 -0.00009 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00001 0.00039 0.00024 -0.00018 -0.00003 14 6D-2 0.00000 -0.00006 -0.00002 0.00001 -0.00005 15 2 H 1S 0.00001 0.00001 0.00037 0.00002 -0.00002 16 2S 0.00007 0.00033 0.00128 -0.00001 0.00023 17 3PX 0.00002 -0.00068 0.00033 0.00004 0.00001 18 3PY -0.00002 0.00003 -0.00047 -0.00001 -0.00009 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 Cl 1S 1.00143 -0.00001 -0.27927 0.00189 -0.00003 21 2S -0.00499 -0.00014 1.03652 -0.00694 0.00014 22 3S 0.00079 -0.00026 0.03476 0.00085 0.00001 23 4S -0.00048 0.00124 -0.01022 -0.00032 -0.00009 24 5PX 0.00000 0.00000 -0.00024 -0.02443 0.99955 25 5PY 0.00006 -0.00006 0.00628 0.99861 0.02444 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PX 0.00000 -0.00002 -0.00015 -0.00006 0.00004 28 6PY -0.00001 0.00033 0.00114 0.00300 0.00004 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PX 0.00001 -0.00002 0.00016 -0.00002 0.00157 31 7PY -0.00006 0.00087 -0.00116 0.00048 -0.00004 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D 0 0.00000 -0.00016 -0.00009 -0.00023 0.00002 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D+2 0.00000 -0.00029 -0.00017 -0.00038 -0.00003 37 8D-2 0.00000 -0.00005 -0.00005 -0.00004 0.00034 6 7 8 9 10 O O O O O Eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 1 1 O 1S 0.00000 -0.19863 0.07672 -0.04971 0.00000 2 2S 0.00000 0.42106 -0.17085 0.10505 0.00000 3 3S 0.00000 0.42299 -0.18942 0.25171 0.00000 4 4PX 0.00000 -0.06118 0.06484 0.46968 0.00000 5 4PY 0.00000 -0.04647 -0.12979 -0.12477 0.00000 6 4PZ 0.00009 0.00000 0.00000 0.00000 0.54455 7 5PX 0.00000 -0.00392 0.00787 0.25140 0.00000 8 5PY 0.00000 -0.03658 -0.05922 -0.07025 0.00000 9 5PZ -0.00018 0.00000 0.00000 0.00000 0.39021 10 6D 0 0.00000 -0.00813 -0.00363 0.00499 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01286 12 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.01545 13 6D+2 0.00000 -0.00458 -0.01303 -0.02357 0.00000 14 6D-2 0.00000 0.00065 0.00320 -0.00593 0.00000 15 2 H 1S 0.00000 0.16752 -0.13239 -0.34598 0.00000 16 2S 0.00000 -0.00061 -0.01362 -0.06508 0.00000 17 3PX 0.00000 0.03475 -0.02349 -0.04072 0.00000 18 3PY 0.00000 -0.00885 0.00248 0.01541 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02488 20 3 Cl 1S 0.00000 0.02729 0.07731 -0.01253 0.00000 21 2S 0.00000 -0.09691 -0.27752 0.04763 0.00000 22 3S 0.00000 0.16198 0.47201 -0.07566 0.00000 23 4S 0.00000 0.13364 0.51065 -0.12469 0.00000 24 5PX 0.00000 0.00260 -0.00101 -0.06260 0.00000 25 5PY 0.00000 -0.04441 0.00676 -0.07255 0.00000 26 5PZ 0.99986 0.00000 0.00000 0.00000 -0.13209 27 6PX 0.00000 -0.00565 0.00282 0.14775 0.00000 28 6PY 0.00000 0.09219 -0.01597 0.16816 0.00000 29 6PZ -0.00001 0.00000 0.00000 0.00000 0.31643 30 7PX 0.00000 -0.00517 -0.00194 0.09209 0.00000 31 7PY 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0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 5PZ 2.14799 27 6PX 0.00000 0.89001 28 6PY 0.00000 0.00000 0.39952 29 6PZ -0.12429 0.00000 0.00000 0.89872 30 7PX 0.00000 0.40784 0.00000 0.00000 0.48784 31 7PY 0.00000 0.00000 0.12177 0.00000 0.00000 32 7PZ -0.02374 0.00000 0.00000 0.40897 0.00000 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PY 0.09874 32 7PZ 0.00000 0.48628 33 8D 0 0.00000 0.00000 0.00307 34 8D+1 0.00000 0.00000 0.00000 0.00002 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00330 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 36 8D+2 0.00895 37 8D-2 0.00000 0.00238 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99890 0.99945 0.99945 0.00000 2 2S 0.86405 0.43202 0.43202 0.00000 3 3S 0.94405 0.47203 0.47203 0.00000 4 4PX 0.90622 0.45311 0.45311 0.00000 5 4PY 0.64160 0.32080 0.32080 0.00000 6 4PZ 1.18090 0.59045 0.59045 0.00000 7 5PX 0.50983 0.25491 0.25491 0.00000 8 5PY 0.49610 0.24805 0.24805 0.00000 9 5PZ 0.78072 0.39036 0.39036 0.00000 10 6D 0 0.00272 0.00136 0.00136 0.00000 11 6D+1 0.00076 0.00038 0.00038 0.00000 12 6D-1 0.00146 0.00073 0.00073 0.00000 13 6D+2 0.00910 0.00455 0.00455 0.00000 14 6D-2 0.00180 0.00090 0.00090 0.00000 15 2 H 1S 0.66263 0.33132 0.33132 0.00000 16 2S 0.03837 0.01919 0.01919 0.00000 17 3PX 0.04642 0.02321 0.02321 0.00000 18 3PY 0.01255 0.00627 0.00627 0.00000 19 3PZ 0.02095 0.01048 0.01048 0.00000 20 3 Cl 1S 2.00009 1.00005 1.00005 0.00000 21 2S 2.00543 1.00271 1.00271 0.00000 22 3S 0.96295 0.48147 0.48147 0.00000 23 4S 0.97626 0.48813 0.48813 0.00000 24 5PX 2.00042 1.00021 1.00021 0.00000 25 5PY 1.99885 0.99942 0.99942 0.00000 26 5PZ 2.00043 1.00021 1.00021 0.00000 27 6PX 1.16335 0.58168 0.58168 0.00000 28 6PY 0.60603 0.30301 0.30301 0.00000 29 6PZ 1.16934 0.58467 0.58467 0.00000 30 7PX 0.83806 0.41903 0.41903 0.00000 31 7PY 0.26763 0.13381 0.13381 0.00000 32 7PZ 0.83244 0.41622 0.41622 0.00000 33 8D 0 0.00938 0.00469 0.00469 0.00000 34 8D+1 0.00002 0.00001 0.00001 0.00000 35 8D-1 0.01298 0.00649 0.00649 0.00000 36 8D+2 0.02813 0.01406 0.01406 0.00000 37 8D-2 0.00906 0.00453 0.00453 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.876858 0.350093 0.111261 2 H 0.350093 0.468116 -0.037280 3 Cl 0.111261 -0.037280 16.806879 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 -0.338212 0.000000 2 H 0.219071 0.000000 3 Cl 0.119141 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 -0.119141 0.000000 3 Cl 0.119141 0.000000 Electronic spatial extent (au): = 105.0138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7660 Y= 0.1286 Z= 0.0000 Tot= 1.7707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7742 YY= -16.4970 ZZ= -19.0028 XY= -2.6627 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6505 YY= 0.9277 ZZ= -1.5782 XY= -2.6627 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5488 YYY= 0.8112 ZZZ= 0.0000 XYY= -3.7508 XXY= 3.7491 XXZ= 0.0000 XZZ= -0.2865 YZZ= 0.9406 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.7334 YYYY= -77.5006 ZZZZ= -18.1216 XXXY= -0.7806 XXXZ= 0.0000 YYYX= -3.5006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.8172 XXZZ= -6.3060 YYZZ= -18.2276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4993 N-N= 5.073237965498D+01 E-N=-1.374806527339D+03 KE= 5.348404096605D+02 Symmetry A' KE= 4.840578069955D+02 Symmetry A" KE= 5.078260266505D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.881969 137.133824 2 O -20.642911 29.205608 3 O -10.604449 21.793562 4 O -8.072683 20.619878 5 O -8.067517 20.654428 6 O -8.067298 20.655010 7 O -1.405594 2.674882 8 O -1.060175 3.109998 9 O -0.713298 2.043174 10 O -0.605678 2.195140 11 O -0.592029 2.361467 12 O -0.466081 2.432084 13 O -0.442345 2.541151 14 V 0.104823 2.233535 15 V 0.205514 1.219362 16 V 0.699670 3.036979 17 V 0.746987 3.104418 18 V 0.747578 3.042006 19 V 0.770906 2.373614 20 V 0.821310 3.176852 21 V 0.917773 2.433686 22 V 0.919318 2.599585 23 V 0.956328 2.105136 24 V 0.958641 2.097179 25 V 1.209226 2.960647 26 V 1.245419 3.346319 27 V 1.315569 2.958593 28 V 1.332114 3.696493 29 V 1.541882 2.079381 30 V 1.637208 2.379838 31 V 2.021872 3.917594 32 V 2.389791 4.325121 33 V 2.952310 4.240802 34 V 3.217578 4.632308 35 V 3.242230 4.447518 36 V 3.274672 4.727599 37 V 3.979487 5.618534 Total kinetic energy from orbitals= 5.348404096605D+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 13:43:53 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1H1O1\LOOS\27-Mar-201 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 \\0,1\O\H,1,0.96804646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G0 9RevD.01\State=1-A'\HF=-534.8727071\MP2=-535.210353\MP3=-535.22411\PUH F=-534.8727071\PMP2-0=-535.210353\MP4SDQ=-535.2282589\CCSD=-535.228226 7\CCSD(T)=-535.2363503\RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 21.9 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:43:53 2019.