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/42958/Gau-107401.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107402. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.5 (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 Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.2 (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 Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 85 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 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000 0.3320000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 -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 11 S 1 bf 25 - 25 -1.717513236135 2.489415791853 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 -1.717513236135 2.489415791853 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 -1.717513236135 2.489415791853 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 -1.717513236135 2.489415791853 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom Cl3 Shell 15 S 9 bf 33 - 33 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 16 S 8 bf 34 - 34 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 17 S 8 bf 35 - 35 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 18 S 1 bf 36 - 36 0.068700529445 -1.132097229936 0.000000000000 0.1938000000D+00 0.1000000000D+01 Atom Cl3 Shell 19 S 1 bf 37 - 37 0.068700529445 -1.132097229936 0.000000000000 0.6080000000D-01 0.1000000000D+01 Atom Cl3 Shell 20 P 6 bf 38 - 40 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 21 P 6 bf 41 - 43 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 22 P 1 bf 44 - 46 0.068700529445 -1.132097229936 0.000000000000 0.1620000000D+00 0.1000000000D+01 Atom Cl3 Shell 23 P 1 bf 47 - 49 0.068700529445 -1.132097229936 0.000000000000 0.4660000000D-01 0.1000000000D+01 Atom Cl3 Shell 24 D 1 bf 50 - 54 0.068700529445 -1.132097229936 0.000000000000 0.6000000000D+00 0.1000000000D+01 Atom Cl3 Shell 25 D 1 bf 55 - 59 0.068700529445 -1.132097229936 0.000000000000 0.1960000000D+00 0.1000000000D+01 There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 135 primitive gaussians, 63 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 Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.0 (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= 59 RedAO= T EigKep= 2.68D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 Leave Link 302 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -534.480574633343 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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.8 (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=2527369. IVT= 32466 IEndB= 32466 NGot= 13421772800 MDV= 13420109326 LenX= 13420109326 LenY= 13420104916 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.831324174644 DIIS: error= 2.61D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.831324174644 IErMin= 1 ErrMin= 2.61D-02 ErrMax= 2.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 IDIUse=3 WtCom= 7.39D-01 WtEn= 2.61D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.29D-03 MaxDP=9.94D-02 OVMax= 9.81D-02 Cycle 2 Pass 1 IDiag 1: E= -534.865201036677 Delta-E= -0.033876862033 Rises=F Damp=F DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.865201036677 IErMin= 2 ErrMin= 2.02D-02 ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 1.16D-01 IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 Coeff-Com: 0.281D+00 0.719D+00 Coeff-En: 0.112D+00 0.888D+00 Coeff: 0.247D+00 0.753D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=2.30D-03 MaxDP=4.57D-02 DE=-3.39D-02 OVMax= 5.79D-02 Cycle 3 Pass 1 IDiag 1: E= -534.883809420704 Delta-E= -0.018608384027 Rises=F Damp=F DIIS: error= 5.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.883809420704 IErMin= 3 ErrMin= 5.85D-03 ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02 Coeff-Com: -0.246D-01 0.237D+00 0.788D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.223D+00 0.800D+00 Gap= 0.482 Goal= None Shift= 0.000 RMSDP=6.39D-04 MaxDP=1.51D-02 DE=-1.86D-02 OVMax= 1.97D-02 Cycle 4 Pass 1 IDiag 1: E= -534.886527167735 Delta-E= -0.002717747031 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.886527167735 IErMin= 4 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 3.39D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.531D-02-0.346D-01-0.267D-02 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.525D-02-0.342D-01-0.264D-02 0.104D+01 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.36D-03 DE=-2.72D-03 OVMax= 2.45D-03 Cycle 5 Pass 1 IDiag 1: E= -534.886586799142 Delta-E= -0.000059631406 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.886586799142 IErMin= 5 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 4.23D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.277D-02-0.217D-01-0.670D-01-0.451D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.276D-02-0.217D-01-0.668D-01-0.450D-01 0.113D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=8.71D-04 DE=-5.96D-05 OVMax= 1.40D-03 Cycle 6 Pass 1 IDiag 1: E= -534.886596094214 Delta-E= -0.000009295072 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.886596094214 IErMin= 6 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01 Coeff: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=4.40D-04 DE=-9.30D-06 OVMax= 7.38D-04 Cycle 7 Pass 1 IDiag 1: E= -534.886597627524 Delta-E= -0.000001533310 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.886597627524 IErMin= 7 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00 Coeff-Com: 0.122D+01 Coeff: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00 Coeff: 0.122D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=8.34D-05 DE=-1.53D-06 OVMax= 1.90D-04 Cycle 8 Pass 1 IDiag 1: E= -534.886597719871 Delta-E= -0.000000092346 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.886597719871 IErMin= 8 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01 Coeff-Com: -0.252D+00 0.129D+01 Coeff: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01 Coeff: -0.252D+00 0.129D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=2.87D-05 DE=-9.23D-08 OVMax= 8.04D-05 Cycle 9 Pass 1 IDiag 1: E= -534.886597730290 Delta-E= -0.000000010420 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.886597730290 IErMin= 9 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01 Coeff-Com: -0.106D+00-0.409D+00 0.146D+01 Coeff: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01 Coeff: -0.106D+00-0.409D+00 0.146D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.60D-05 DE=-1.04D-08 OVMax= 4.12D-05 Cycle 10 Pass 1 IDiag 1: E= -534.886597732110 Delta-E= -0.000000001820 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.886597732110 IErMin=10 ErrMin= 6.36D-07 ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01 Coeff-Com: 0.530D-01 0.262D-01-0.498D+00 0.143D+01 Coeff: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01 Coeff: 0.530D-01 0.262D-01-0.498D+00 0.143D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=4.85D-06 DE=-1.82D-09 OVMax= 1.24D-05 Cycle 11 Pass 1 IDiag 1: E= -534.886597732260 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.886597732260 IErMin=11 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02 Coeff-Com: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01 Coeff: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02 Coeff: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=1.38D-06 DE=-1.50D-10 OVMax= 3.45D-06 Cycle 12 Pass 1 IDiag 1: E= -534.886597732272 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.886597732272 IErMin=12 ErrMin= 3.78D-08 ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03 Coeff-Com: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01 Coeff: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03 Coeff: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.92D-07 DE=-1.18D-11 OVMax= 4.63D-07 Cycle 13 Pass 1 IDiag 1: E= -534.886597732272 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.71D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.886597732272 IErMin=13 ErrMin= 6.71D-09 ErrMax= 6.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 7.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03 Coeff-Com: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00 Coeff-Com: 0.133D+01 Coeff: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03 Coeff: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00 Coeff: 0.133D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=4.05D-08 DE=-3.41D-13 OVMax= 8.91D-08 SCF Done: E(ROHF) = -534.886597732 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.347118242164D+02 PE=-1.374483250876D+03 EE= 2.541524492727D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 11.9 (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= 2.97D-02 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 2.94D-04 Largest core mixing into a valence orbital is 1.50D-04 Largest valence mixing into a core orbital is 2.94D-04 Largest core mixing into a valence orbital is 1.50D-04 Range of M.O.s used for correlation: 7 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 53 NOA= 7 NOB= 7 NVA= 46 NVB= 46 Singles contribution to E2= -0.2410280318D-15 Leave Link 801 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 13421526269 LASXX= 238154 LTotXX= 238154 LenRXX= 238154 LTotAB= 258082 MaxLAS= 747936 LenRXY= 747936 NonZer= 779842 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2558954 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 7 LenV= 13421526269 LASXX= 238154 LTotXX= 238154 LenRXX= 747936 LTotAB= 194910 MaxLAS= 747936 LenRXY= 194910 NonZer= 779842 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2515710 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1587168739D-01 E2= -0.4682611581D-01 alpha-beta T2 = 0.8817652041D-01 E2= -0.2638962876D+00 beta-beta T2 = 0.1587168739D-01 E2= -0.4682611581D-01 ANorm= 0.1058262678D+01 E2 = -0.3575485193D+00 EUMP2 = -0.53524414625152D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.53488659773D+03 E(PMP2)= -0.53524414625D+03 Leave Link 804 at Thu Apr 4 19:06:49 2019, MaxMem= 13421772800 cpu: 14.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2452355. 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= 1770 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)= 0.20906601D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.0729394D-02 conv= 1.00D-05. RLE energy= -0.3503762771 E3= -0.13587542D-01 EROMP3= -0.53525773379D+03 E4(SDQ)= -0.49055163D-02 ROMP4(SDQ)= -0.53526263931D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.35022946 E(Corr)= -535.23682719 NORM(A)= 0.10554200D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.7103103D-01 conv= 1.00D-05. RLE energy= -0.3532999931 DE(Corr)= -0.36350588 E(CORR)= -535.25010361 Delta=-1.33D-02 NORM(A)= 0.10563687D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7980853D-01 conv= 1.00D-05. RLE energy= -0.3643422441 DE(Corr)= -0.36563193 E(CORR)= -535.25222966 Delta=-2.13D-03 NORM(A)= 0.10613723D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1274086D-01 conv= 1.00D-05. RLE energy= -0.3782647330 DE(Corr)= -0.36986485 E(CORR)= -535.25646259 Delta=-4.23D-03 NORM(A)= 0.10707210D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.1426065D-02 conv= 1.00D-05. RLE energy= -0.3746199603 DE(Corr)= -0.37678013 E(CORR)= -535.26337786 Delta=-6.92D-03 NORM(A)= 0.10682275D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5750016D-02 conv= 1.00D-05. RLE energy= -0.3753915910 DE(Corr)= -0.37499719 E(CORR)= -535.26159492 Delta= 1.78D-03 NORM(A)= 0.10688454D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7675119D-03 conv= 1.00D-05. RLE energy= -0.3753842562 DE(Corr)= -0.37538833 E(CORR)= -535.26198606 Delta=-3.91D-04 NORM(A)= 0.10688553D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.3086877D-04 conv= 1.00D-05. RLE energy= -0.3753875792 DE(Corr)= -0.37538975 E(CORR)= -535.26198748 Delta=-1.42D-06 NORM(A)= 0.10688565D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.4645363D-04 conv= 1.00D-05. RLE energy= -0.3753866913 DE(Corr)= -0.37538523 E(CORR)= -535.26198296 Delta= 4.52D-06 NORM(A)= 0.10688576D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3976156D-04 conv= 1.00D-05. RLE energy= -0.3753868828 DE(Corr)= -0.37538660 E(CORR)= -535.26198434 Delta=-1.38D-06 NORM(A)= 0.10688581D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.8478648D-05 conv= 1.00D-05. RLE energy= -0.3753869584 DE(Corr)= -0.37538662 E(CORR)= -535.26198435 Delta=-1.79D-08 NORM(A)= 0.10688585D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1282709D-05 conv= 1.00D-05. RLE energy= -0.3753868905 DE(Corr)= -0.37538689 E(CORR)= -535.26198462 Delta=-2.63D-07 NORM(A)= 0.10688586D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7931046D-05 conv= 1.00D-05. RLE energy= -0.3753869677 DE(Corr)= -0.37538692 E(CORR)= -535.26198466 Delta=-3.70D-08 NORM(A)= 0.10688587D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.6997391D-06 conv= 1.00D-05. RLE energy= -0.3753869381 DE(Corr)= -0.37538694 E(CORR)= -535.26198467 Delta=-1.51D-08 NORM(A)= 0.10688587D+01 CI/CC converged in 14 iterations to DelEn=-1.51D-08 Conv= 1.00D-07 ErrA1= 7.70D-06 Conv= 1.00D-05 Largest amplitude= 4.00D-02 Time for triples= 1156.50 seconds. T4(CCSD)= -0.12233147D-01 T5(CCSD)= 0.57703870D-03 CCSD(T)= -0.53527364078D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1565.1 (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712 Alpha occ. eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182 Alpha occ. eigenvalues -- -0.60190 -0.47136 -0.44726 Alpha virt. eigenvalues -- 0.03312 0.06588 0.13443 0.13811 0.16515 Alpha virt. eigenvalues -- 0.18871 0.20343 0.22023 0.22895 0.29419 Alpha virt. eigenvalues -- 0.36680 0.39021 0.40893 0.50855 0.51188 Alpha virt. eigenvalues -- 0.53373 0.59544 0.63268 0.67705 0.86148 Alpha virt. eigenvalues -- 0.89392 0.95777 0.97846 1.09964 1.13064 Alpha virt. eigenvalues -- 1.13587 1.15958 1.29032 1.36615 1.39086 Alpha virt. eigenvalues -- 1.39943 1.40583 1.48591 1.51828 1.53407 Alpha virt. eigenvalues -- 1.65951 2.03889 2.17721 2.40560 2.66043 Alpha virt. eigenvalues -- 2.82563 3.62700 3.63824 3.65612 3.70098 Alpha virt. eigenvalues -- 4.13377 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712 1 1 O 1S 0.00000 0.99727 -0.00003 -0.00010 0.00000 2 2S -0.00001 0.01618 0.00021 0.00007 0.00007 3 3S 0.00007 -0.00763 0.00091 0.00044 -0.00037 4 4S -0.00005 -0.00411 -0.00092 -0.00009 -0.00142 5 5PX 0.00000 -0.00136 0.00000 0.00001 0.00003 6 5PY 0.00000 -0.00108 -0.00025 -0.00033 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00002 0.00125 0.00028 -0.00006 0.00027 9 6PY -0.00012 0.00240 -0.00113 -0.00025 -0.00008 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.00002 0.00065 -0.00037 -0.00001 0.00023 12 7PY 0.00001 0.00042 0.00021 0.00017 0.00058 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00001 0.00003 0.00012 -0.00012 0.00001 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 0.00018 0.00002 -0.00022 -0.00001 18 8D-2 0.00000 -0.00004 0.00004 0.00001 0.00000 19 9D 0 -0.00001 0.00055 0.00006 0.00003 0.00002 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00001 0.00060 0.00068 0.00016 -0.00013 23 9D-2 -0.00001 0.00005 -0.00024 0.00001 -0.00011 24 2 H 1S -0.00002 0.00027 -0.00040 -0.00011 0.00013 25 2S 0.00017 0.00377 0.00240 0.00015 0.00129 26 3S -0.00006 0.00020 -0.00119 -0.00006 -0.00020 27 4PX 0.00001 -0.00045 0.00012 0.00002 0.00007 28 4PY -0.00001 0.00001 -0.00027 0.00001 -0.00009 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00009 0.00154 0.00133 0.00005 0.00036 31 5PY -0.00006 -0.00034 -0.00096 -0.00005 -0.00055 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 Cl 1S 1.00144 -0.00001 -0.27913 0.00194 -0.00005 34 2S -0.00494 -0.00030 1.03744 -0.00700 0.00022 35 3S 0.00097 -0.00057 0.03783 0.00109 0.00006 36 4S -0.00088 0.00268 -0.01711 -0.00078 -0.00024 37 5S 0.00023 0.00150 0.00452 0.00018 0.00077 38 6PX 0.00000 0.00001 -0.00029 -0.02350 0.99964 39 6PY 0.00006 -0.00010 0.00637 0.99864 0.02352 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PX -0.00001 -0.00003 -0.00020 -0.00007 -0.00027 42 7PY 0.00000 0.00050 0.00155 0.00301 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5S -0.00075 0.00000 -0.00002 0.00051 0.00219 38 6PX 0.00004 0.00000 0.00000 0.00000 0.00000 39 6PY -0.00007 0.00000 0.00000 0.00000 0.00000 40 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000 41 7PX -0.00130 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00147 0.00000 0.00000 0.00000 0.00000 43 7PZ 0.00000 -0.00049 0.00000 0.00000 0.00000 44 8PX -0.00196 0.00000 0.00000 0.00000 0.00000 45 8PY 0.00083 0.00000 0.00000 0.00000 0.00000 46 8PZ 0.00000 -0.00138 0.00000 0.00000 0.00000 47 9PX -0.00007 0.00000 0.00000 0.00000 0.00000 48 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 49 9PZ 0.00000 -0.00033 0.00000 0.00000 0.00000 50 10D 0 0.00003 0.00000 0.00000 0.00000 0.00000 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 10D-1 0.00000 0.00007 0.00000 0.00000 0.00000 53 10D+2 0.00001 0.00000 0.00000 0.00000 0.00000 54 10D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 55 11D 0 -0.00003 0.00000 0.00000 0.00000 0.00000 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000 58 11D+2 0.00002 0.00000 0.00000 0.00000 0.00000 59 11D-2 0.00001 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4S 0.62518 37 5S 0.03651 0.03120 38 6PX 0.00000 0.00000 2.14753 39 6PY 0.00000 0.00000 0.00000 2.06589 40 6PZ 0.00000 0.00000 0.00000 0.00000 2.14857 41 7PX 0.00000 0.00000 -0.12419 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 -0.05290 0.00000 43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12535 44 8PX 0.00000 0.00000 -0.02269 0.00000 0.00000 45 8PY 0.00000 0.00000 0.00000 -0.00450 0.00000 46 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02270 47 9PX 0.00000 0.00000 -0.00044 0.00000 0.00000 48 9PY 0.00000 0.00000 0.00000 0.00017 0.00000 49 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PX 0.89858 42 7PY 0.00000 0.37251 43 7PZ 0.00000 0.00000 0.90939 44 8PX 0.39382 0.00000 0.00000 0.45164 45 8PY 0.00000 0.07361 0.00000 0.00000 0.04818 46 8PZ 0.00000 0.00000 0.39471 0.00000 0.00000 47 9PX 0.00991 0.00000 0.00000 0.02256 0.00000 48 9PY 0.00000 -0.00380 0.00000 0.00000 -0.00280 49 9PZ 0.00000 0.00000 0.01107 0.00000 0.00000 50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8PZ 0.45034 47 9PX 0.00000 0.00318 48 9PY 0.00000 0.00000 0.00130 49 9PZ 0.02559 0.00000 0.00000 0.00435 50 10D 0 0.00000 0.00000 0.00000 0.00000 0.00236 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00072 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 58 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 10D+1 0.00000 52 10D-1 0.00000 0.00263 53 10D+2 0.00000 0.00000 0.00693 54 10D-2 0.00000 0.00000 0.00000 0.00161 55 11D 0 0.00000 0.00000 0.00000 0.00000 0.00088 56 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000 57 11D-1 0.00000 0.00009 0.00000 0.00000 0.00000 58 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000 59 11D-2 0.00000 0.00000 0.00000 0.00009 0.00000 56 57 58 59 56 11D+1 0.00005 57 11D-1 0.00000 0.00037 58 11D+2 0.00000 0.00000 0.00253 59 11D-2 0.00000 0.00000 0.00000 0.00009 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99906 0.99953 0.99953 0.00000 2 2S 0.85906 0.42953 0.42953 0.00000 3 3S 0.96660 0.48330 0.48330 0.00000 4 4S 0.09707 0.04854 0.04854 0.00000 5 5PX 0.90914 0.45457 0.45457 0.00000 6 5PY 0.64727 0.32364 0.32364 0.00000 7 5PZ 1.16684 0.58342 0.58342 0.00000 8 6PX 0.48038 0.24019 0.24019 0.00000 9 6PY 0.59977 0.29988 0.29988 0.00000 10 6PZ 0.75514 0.37757 0.37757 0.00000 11 7PX 0.02384 0.01192 0.01192 0.00000 12 7PY 0.02034 0.01017 0.01017 0.00000 13 7PZ 0.02994 0.01497 0.01497 0.00000 14 8D 0 0.00230 0.00115 0.00115 0.00000 15 8D+1 0.00068 0.00034 0.00034 0.00000 16 8D-1 0.00114 0.00057 0.00057 0.00000 17 8D+2 0.00818 0.00409 0.00409 0.00000 18 8D-2 0.00166 0.00083 0.00083 0.00000 19 9D 0 0.00363 0.00182 0.00182 0.00000 20 9D+1 0.00136 0.00068 0.00068 0.00000 21 9D-1 0.00839 0.00419 0.00419 0.00000 22 9D+2 0.01027 0.00513 0.00513 0.00000 23 9D-2 0.00888 0.00444 0.00444 0.00000 24 2 H 1S 0.70288 0.35144 0.35144 0.00000 25 2S -0.01055 -0.00527 -0.00527 0.00000 26 3S 0.00095 0.00047 0.00047 0.00000 27 4PX 0.04876 0.02438 0.02438 0.00000 28 4PY 0.00845 0.00422 0.00422 0.00000 29 4PZ 0.01746 0.00873 0.00873 0.00000 30 5PX 0.00444 0.00222 0.00222 0.00000 31 5PY 0.00078 0.00039 0.00039 0.00000 32 5PZ 0.00936 0.00468 0.00468 0.00000 33 3 Cl 1S 2.00011 1.00005 1.00005 0.00000 34 2S 2.00705 1.00352 1.00352 0.00000 35 3S 0.98112 0.49056 0.49056 0.00000 36 4S 0.90686 0.45343 0.45343 0.00000 37 5S -0.00318 -0.00159 -0.00159 0.00000 38 6PX 2.00052 1.00026 1.00026 0.00000 39 6PY 1.99883 0.99942 0.99942 0.00000 40 6PZ 2.00052 1.00026 1.00026 0.00000 41 7PX 1.16730 0.58365 0.58365 0.00000 42 7PY 0.57963 0.28981 0.28981 0.00000 43 7PZ 1.17488 0.58744 0.58744 0.00000 44 8PX 0.80209 0.40104 0.40104 0.00000 45 8PY 0.13337 0.06669 0.06669 0.00000 46 8PZ 0.79229 0.39614 0.39614 0.00000 47 9PX 0.02554 0.01277 0.01277 0.00000 48 9PY -0.01269 -0.00635 -0.00635 0.00000 49 9PZ 0.02702 0.01351 0.01351 0.00000 50 10D 0 0.00838 0.00419 0.00419 0.00000 51 10D+1 0.00001 0.00001 0.00001 0.00000 52 10D-1 0.01194 0.00597 0.00597 0.00000 53 10D+2 0.02479 0.01239 0.01239 0.00000 54 10D-2 0.00778 0.00389 0.00389 0.00000 55 11D 0 -0.00530 -0.00265 -0.00265 0.00000 56 11D+1 0.00006 0.00003 0.00003 0.00000 57 11D-1 0.00300 0.00150 0.00150 0.00000 58 11D+2 -0.01831 -0.00915 -0.00915 0.00000 59 11D-2 0.00294 0.00147 0.00147 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 8.323673 0.349137 -0.071881 2 H 0.349137 0.470754 -0.037344 3 Cl -0.071881 -0.037344 16.725750 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 -0.600929 0.000000 2 H 0.217454 0.000000 3 Cl 0.383475 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 -0.383475 0.000000 3 Cl 0.383475 0.000000 Electronic spatial extent (au): = 105.6856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6193 Y= 0.2868 Z= 0.0000 Tot= 1.6445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0357 YY= -16.7321 ZZ= -19.4096 XY= -2.6821 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6901 YY= 0.9937 ZZ= -1.6838 XY= -2.6821 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3538 YYY= 1.4083 ZZZ= 0.0000 XYY= -3.6047 XXY= 3.8580 XXZ= 0.0000 XZZ= -0.1906 YZZ= 0.9075 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.2435 YYYY= -79.9135 ZZZZ= -19.9828 XXXY= -0.9335 XXXZ= 0.0000 YYYX= -3.7486 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.7057 XXZZ= -6.8570 YYZZ= -19.5198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4701 N-N= 5.073237965498D+01 E-N=-1.374483250983D+03 KE= 5.347118242164D+02 Symmetry A' KE= 4.839921781633D+02 Symmetry A" KE= 5.071964605303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.893020 137.135162 2 O -20.657476 29.204721 3 O -10.613725 21.784722 4 O -8.081822 20.620325 5 O -8.077124 20.656824 6 O -8.076884 20.657165 7 O -1.414026 2.676168 8 O -1.065689 3.110486 9 O -0.721156 2.045146 10 O -0.611821 2.177963 11 O -0.601899 2.337660 12 O -0.471363 2.424875 13 O -0.447257 2.524695 14 V 0.033116 0.266776 15 V 0.065877 1.018785 16 V 0.134426 0.264902 17 V 0.138110 0.267465 18 V 0.165152 1.383479 19 V 0.188715 0.357265 20 V 0.203426 0.738355 21 V 0.220231 0.576325 22 V 0.228954 0.378385 23 V 0.294186 0.570950 24 V 0.366799 0.531353 25 V 0.390208 0.639494 26 V 0.408932 0.669446 27 V 0.508545 0.866174 28 V 0.511876 0.782312 29 V 0.533733 0.985553 30 V 0.595438 1.052818 31 V 0.632676 1.433686 32 V 0.677052 1.894118 33 V 0.861476 1.849889 34 V 0.893925 3.321454 35 V 0.957770 2.982804 36 V 0.978457 2.342688 37 V 1.099642 1.389268 38 V 1.130640 2.448385 39 V 1.135874 1.604539 40 V 1.159582 1.530996 41 V 1.290324 2.973465 42 V 1.366150 2.707912 43 V 1.390863 2.529489 44 V 1.399426 2.555350 45 V 1.405826 3.100872 46 V 1.485910 2.834166 47 V 1.518281 3.318996 48 V 1.534073 2.888853 49 V 1.659510 3.559528 50 V 2.038887 2.422687 51 V 2.177209 2.916651 52 V 2.405600 4.593408 53 V 2.660425 4.977662 54 V 2.825625 4.313074 55 V 3.627004 4.891756 56 V 3.638239 4.924031 57 V 3.656117 4.934297 58 V 3.700975 5.040672 59 V 4.133766 5.693422 Total kinetic energy from orbitals= 5.347118242164D+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 Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1O1\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680 4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A '\HF=-534.8865977\MP2=-535.2441463\MP3=-535.2577338\PUHF=-534.8865977\ PMP2-0=-535.2441463\MP4SDQ=-535.2626393\CCSD=-535.2619847\CCSD(T)=-535 .2736408\RMSD=2.856e-09\PG=CS [SG(Cl1H1O1)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 26 minutes 58.4 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:07:57 2019.