Entering Gaussian System, Link 0=g09 Input=Cl2.inp Output=Cl2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103058.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103059. 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 18:41:22 2019, MaxMem= 13421772800 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Cl 1 R Variables: R 2.01648 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 35 35 AtmWgt= 34.9688527 34.9688527 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 -8.1650000 NMagM= 0.8218740 0.8218740 AtZNuc= 17.0000000 17.0000000 Leave Link 101 at Thu Apr 4 18:41:22 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 17 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.016482 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.008241 2 17 0 0.000000 0.000000 -1.008241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 Leave Link 202 at Thu Apr 4 18:41:22 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: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 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 Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 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 Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 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 Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714 0.6080000000D-01 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714 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 Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714 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 Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714 0.4660000000D-01 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714 0.6000000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714 0.1960000000D+00 0.1000000000D+01 Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.905299592714 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.905299592714 0.6080000000D-01 0.1000000000D+01 Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.905299592714 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.905299592714 0.4660000000D-01 0.1000000000D+01 Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.905299592714 0.6000000000D+00 0.1000000000D+01 Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.905299592714 0.1960000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.8410911085 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 18:41:22 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 54 RedAO= T EigKep= 4.55D-03 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Leave Link 302 at Thu Apr 4 18:41:22 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 18:41:22 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.66D-02 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= -918.068252459974 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 4.1 (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=2010784. IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 LenX= 13421440317 LenY= 13421436512 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -918.936613596804 DIIS: error= 4.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -918.936613596804 IErMin= 1 ErrMin= 4.12D-02 ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-02 BMatP= 9.18D-02 IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.460 Goal= None Shift= 0.000 GapD= 0.460 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.40D-03 MaxDP=3.49D-02 OVMax= 3.34D-02 Cycle 2 Pass 1 IDiag 1: E= -918.964175963010 Delta-E= -0.027562366207 Rises=F Damp=F DIIS: error= 6.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -918.964175963010 IErMin= 2 ErrMin= 6.09D-03 ErrMax= 6.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 9.18D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: 0.367D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.345D-01 0.966D+00 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=9.66D-04 MaxDP=1.06D-02 DE=-2.76D-02 OVMax= 1.54D-02 Cycle 3 Pass 1 IDiag 1: E= -918.965900647851 Delta-E= -0.001724684841 Rises=F Damp=F DIIS: error= 3.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -918.965900647851 IErMin= 3 ErrMin= 3.15D-03 ErrMax= 3.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: -0.118D-01 0.184D+00 0.828D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.178D+00 0.833D+00 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=1.99D-03 DE=-1.72D-03 OVMax= 2.89D-03 Cycle 4 Pass 1 IDiag 1: E= -918.966098622808 Delta-E= -0.000197974957 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -918.966098622808 IErMin= 4 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.607D-03-0.785D-01-0.140D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.604D-03-0.781D-01-0.139D+00 0.122D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=6.21D-04 DE=-1.98D-04 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: E= -918.966109461336 Delta-E= -0.000010838527 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -918.966109461336 IErMin= 5 ErrMin= 8.80D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 5.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01 Coeff: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=6.38D-05 DE=-1.08D-05 OVMax= 1.52D-04 Cycle 6 Pass 1 IDiag 1: E= -918.966109604552 Delta-E= -0.000000143216 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -918.966109604552 IErMin= 6 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 7.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01 Coeff: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.41D-05 DE=-1.43D-07 OVMax= 3.49D-05 Cycle 7 Pass 1 IDiag 1: E= -918.966109610577 Delta-E= -0.000000006024 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -918.966109610577 IErMin= 7 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00 Coeff-Com: 0.118D+01 Coeff: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00 Coeff: 0.118D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=2.24D-06 DE=-6.02D-09 OVMax= 6.17D-06 Cycle 8 Pass 1 IDiag 1: E= -918.966109610708 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -918.966109610708 IErMin= 8 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-13 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01 Coeff-Com: -0.326D+00 0.129D+01 Coeff: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01 Coeff: -0.326D+00 0.129D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.71D-07 DE=-1.32D-10 OVMax= 7.19D-07 Cycle 9 Pass 1 IDiag 1: E= -918.966109610704 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -918.966109610708 IErMin= 9 ErrMin= 2.51D-08 ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 8.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02 Coeff-Com: 0.711D-01-0.352D+00 0.129D+01 Coeff: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02 Coeff: 0.711D-01-0.352D+00 0.129D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=3.98D-08 DE= 4.09D-12 OVMax= 1.08D-07 SCF Done: E(ROHF) = -918.966109611 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.189894129917D+02 PE=-2.339707896189D+03 EE= 4.259112824779D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:41:23 2019, MaxMem= 13421772800 cpu: 15.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 4.66D-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 3.10D-04 Largest core mixing into a valence orbital is 1.81D-04 Largest valence mixing into a core orbital is 3.10D-04 Largest core mixing into a valence orbital is 1.81D-04 Range of M.O.s used for correlation: 11 54 NBasis= 54 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 Singles contribution to E2= -0.2132475827D-15 Leave Link 801 at Thu Apr 4 18:41:23 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13421531486 LASXX= 33515 LTotXX= 33515 LenRXX= 70823 LTotAB= 37308 MaxLAS= 293524 LenRXY= 0 NonZer= 104338 LenScr= 720896 LnRSAI= 293524 LnScr1= 786432 LExtra= 0 Total= 1871675 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 7 LenV= 13421531486 LASXX= 33515 LTotXX= 33515 LenRXX= 59970 LTotAB= 26455 MaxLAS= 293524 LenRXY= 0 NonZer= 93485 LenScr= 720896 LnRSAI= 293524 LnScr1= 786432 LExtra= 0 Total= 1860822 MaxDsk= -1 SrtSym= T 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 = 0.1637270141D-01 E2= -0.3878681542D-01 alpha-beta T2 = 0.8862395971D-01 E2= -0.2159398751D+00 beta-beta T2 = 0.1637270141D-01 E2= -0.3878681542D-01 ANorm= 0.1058947290D+01 E2 = -0.2935135059D+00 EUMP2 = -0.91925962311664D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.91896610961D+03 E(PMP2)= -0.91925962312D+03 Leave Link 804 at Thu Apr 4 18:41:24 2019, MaxMem= 13421772800 cpu: 6.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 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=1930757. 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= 1485 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)= 0.32959514D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.9853453D-02 conv= 1.00D-05. RLE energy= -0.2860373256 E3= -0.25287929D-01 EROMP3= -0.91928491105D+03 E4(SDQ)= -0.46688413D-03 ROMP4(SDQ)= -0.91928537793D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28584192 E(Corr)= -919.25195153 NORM(A)= 0.10555632D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0457974D-01 conv= 1.00D-05. RLE energy= -0.2943842190 DE(Corr)= -0.31082567 E(CORR)= -919.27693528 Delta=-2.50D-02 NORM(A)= 0.10588307D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.0066108D-01 conv= 1.00D-05. RLE energy= -0.3025201443 DE(Corr)= -0.31287906 E(CORR)= -919.27898867 Delta=-2.05D-03 NORM(A)= 0.10627566D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0836486D-01 conv= 1.00D-05. RLE energy= -0.3186220654 DE(Corr)= -0.31478358 E(CORR)= -919.28089319 Delta=-1.90D-03 NORM(A)= 0.10717852D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.9512968D-03 conv= 1.00D-05. RLE energy= -0.3188005694 DE(Corr)= -0.31894427 E(CORR)= -919.28505388 Delta=-4.16D-03 NORM(A)= 0.10719911D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2862953D-03 conv= 1.00D-05. RLE energy= -0.3190562165 DE(Corr)= -0.31898795 E(CORR)= -919.28509756 Delta=-4.37D-05 NORM(A)= 0.10721766D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.6438874D-04 conv= 1.00D-05. RLE energy= -0.3190549740 DE(Corr)= -0.31905527 E(CORR)= -919.28516488 Delta=-6.73D-05 NORM(A)= 0.10721817D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6022663D-04 conv= 1.00D-05. RLE energy= -0.3190557812 DE(Corr)= -0.31905615 E(CORR)= -919.28516576 Delta=-8.85D-07 NORM(A)= 0.10721811D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2440920D-04 conv= 1.00D-05. RLE energy= -0.3190552038 DE(Corr)= -0.31905530 E(CORR)= -919.28516492 Delta= 8.49D-07 NORM(A)= 0.10721809D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.5903327D-05 conv= 1.00D-05. RLE energy= -0.3190556209 DE(Corr)= -0.31905551 E(CORR)= -919.28516513 Delta=-2.10D-07 NORM(A)= 0.10721811D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.4311711D-05 conv= 1.00D-05. RLE energy= -0.3190556314 DE(Corr)= -0.31905560 E(CORR)= -919.28516521 Delta=-8.33D-08 NORM(A)= 0.10721812D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.3526698D-06 conv= 1.00D-05. RLE energy= -0.3190556712 DE(Corr)= -0.31905566 E(CORR)= -919.28516527 Delta=-6.00D-08 NORM(A)= 0.10721812D+01 CI/CC converged in 12 iterations to DelEn=-6.00D-08 Conv= 1.00D-07 ErrA1= 4.35D-06 Conv= 1.00D-05 Largest amplitude= 8.05D-02 Time for triples= 4767.42 seconds. T4(CCSD)= -0.96568031D-02 T5(CCSD)= 0.17825992D-03 CCSD(T)= -0.91929464381D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:45:06 2019, MaxMem= 13421772800 cpu: 5145.4 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190 Alpha occ. eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665 Alpha occ. eigenvalues -- -1.21719 -1.02223 -0.59579 -0.56805 -0.56805 Alpha occ. eigenvalues -- -0.44913 -0.44913 Alpha virt. eigenvalues -- 0.01313 0.11755 0.12325 0.13302 0.13302 Alpha virt. eigenvalues -- 0.15823 0.16210 0.16210 0.29669 0.39615 Alpha virt. eigenvalues -- 0.39615 0.39965 0.39965 0.52422 0.53239 Alpha virt. eigenvalues -- 0.53239 0.68282 0.68282 0.70090 0.87082 Alpha virt. eigenvalues -- 0.87082 0.97078 0.98940 0.98940 1.03775 Alpha virt. eigenvalues -- 1.16511 1.33769 1.34452 1.34452 1.34572 Alpha virt. eigenvalues -- 1.34572 1.39345 1.39345 1.45251 1.45251 Alpha virt. eigenvalues -- 1.55985 1.83121 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190 1 1 Cl 1S 0.70812 0.70813 -0.19740 -0.19728 -0.00125 2 2S -0.00351 -0.00343 0.73333 0.73457 0.00458 3 3S 0.00063 0.00084 0.02617 0.02944 -0.00070 4 4S -0.00046 -0.00114 -0.00994 -0.02146 0.00019 5 5S 0.00012 0.00001 0.00230 0.00049 -0.00006 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00004 -0.00004 -0.00407 -0.00408 0.70626 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.00002 -0.00106 -0.00101 0.00231 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00062 0.00032 0.01080 0.00037 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.00001 -0.00003 -0.00020 -0.00058 -0.00019 18 10D 0 0.00001 0.00001 0.00036 0.00043 -0.00055 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00001 -0.00027 -0.00057 -0.00469 0.00028 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 0.70812 -0.70813 -0.19740 0.19728 -0.00125 29 2S -0.00351 0.00343 0.73333 -0.73457 0.00458 30 3S 0.00063 -0.00084 0.02617 -0.02944 -0.00070 31 4S -0.00046 0.00114 -0.00994 0.02146 0.00019 32 5S 0.00012 -0.00001 0.00230 -0.00049 -0.00006 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00004 -0.00004 0.00407 -0.00408 -0.70626 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 -0.00002 0.00106 -0.00101 -0.00231 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00062 -0.00032 0.01080 -0.00037 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00001 -0.00003 0.00020 -0.00058 0.00019 45 10D 0 0.00001 -0.00001 0.00036 -0.00043 -0.00055 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00001 0.00027 -0.00057 0.00469 0.00028 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665 1 1 Cl 1S -0.00123 0.00000 0.00000 0.00000 0.00000 2 2S 0.00432 0.00000 0.00000 0.00000 0.00000 3 3S -0.00094 0.00000 0.00000 0.00000 0.00000 4 4S 0.00136 0.00000 0.00000 0.00000 0.00000 5 5S 0.00054 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.70700 0.00000 0.00000 0.70703 7 6PY 0.00000 0.00000 0.70700 0.70703 0.00000 8 6PZ 0.70641 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 -0.00004 0.00000 0.00000 -0.00014 10 7PY 0.00000 0.00000 -0.00004 -0.00014 0.00000 11 7PZ 0.00203 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00133 0.00000 0.00000 0.00164 13 8PY 0.00000 0.00000 0.00133 0.00164 0.00000 14 8PZ -0.00065 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 -0.00037 0.00000 0.00000 -0.00070 16 9PY 0.00000 0.00000 -0.00037 -0.00070 0.00000 17 9PZ -0.00019 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.00026 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 -0.00031 0.00000 0.00000 -0.00024 20 10D-1 0.00000 0.00000 -0.00031 -0.00024 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00057 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00018 0.00000 0.00000 -0.00005 25 11D-1 0.00000 0.00000 0.00018 -0.00005 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 0.00123 0.00000 0.00000 0.00000 0.00000 29 2S -0.00432 0.00000 0.00000 0.00000 0.00000 30 3S 0.00094 0.00000 0.00000 0.00000 0.00000 31 4S -0.00136 0.00000 0.00000 0.00000 0.00000 32 5S -0.00054 0.00000 0.00000 0.00000 0.00000 33 6PX 0.00000 0.70700 0.00000 0.00000 -0.70703 34 6PY 0.00000 0.00000 0.70700 -0.70703 0.00000 35 6PZ 0.70641 0.00000 0.00000 0.00000 0.00000 36 7PX 0.00000 -0.00004 0.00000 0.00000 0.00014 37 7PY 0.00000 0.00000 -0.00004 0.00014 0.00000 38 7PZ 0.00203 0.00000 0.00000 0.00000 0.00000 39 8PX 0.00000 0.00133 0.00000 0.00000 -0.00164 40 8PY 0.00000 0.00000 0.00133 -0.00164 0.00000 41 8PZ -0.00065 0.00000 0.00000 0.00000 0.00000 42 9PX 0.00000 -0.00037 0.00000 0.00000 0.00070 43 9PY 0.00000 0.00000 -0.00037 0.00070 0.00000 44 9PZ -0.00019 0.00000 0.00000 0.00000 0.00000 45 10D 0 0.00026 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00031 0.00000 0.00000 -0.00024 47 10D-1 0.00000 0.00000 0.00031 -0.00024 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 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0.00000 0.00000 0.01783 0.00000 43 9PY 0.00000 0.00771 0.00000 0.00000 0.01783 44 9PZ 0.00000 0.00000 -0.00219 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.14327 42 9PX 0.00000 0.00227 43 9PY 0.00000 0.00000 0.00227 44 9PZ -0.00380 0.00000 0.00000 0.00034 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00927 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00156 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00181 47 10D-1 0.00000 0.00181 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00110 51 11D+1 0.00044 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00044 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00031 52 11D-1 0.00000 0.00031 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000 2 2S 2.00831 1.00415 1.00415 0.00000 3 3S 0.96923 0.48462 0.48462 0.00000 4 4S 0.98398 0.49199 0.49199 0.00000 5 5S 0.02191 0.01095 0.01095 0.00000 6 6PX 2.00048 1.00024 1.00024 0.00000 7 6PY 2.00048 1.00024 1.00024 0.00000 8 6PZ 1.99882 0.99941 0.99941 0.00000 9 7PX 1.16546 0.58273 0.58273 0.00000 10 7PY 1.16546 0.58273 0.58273 0.00000 11 7PZ 0.62676 0.31338 0.31338 0.00000 12 8PX 0.80341 0.40170 0.40170 0.00000 13 8PY 0.80341 0.40170 0.40170 0.00000 14 8PZ 0.36861 0.18431 0.18431 0.00000 15 9PX 0.01535 0.00768 0.00768 0.00000 16 9PY 0.01535 0.00768 0.00768 0.00000 17 9PZ -0.00946 -0.00473 -0.00473 0.00000 18 10D 0 0.02782 0.01391 0.01391 0.00000 19 10D+1 0.00715 0.00357 0.00357 0.00000 20 10D-1 0.00715 0.00357 0.00357 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00390 0.00195 0.00195 0.00000 24 11D+1 0.00816 0.00408 0.00408 0.00000 25 11D-1 0.00816 0.00408 0.00408 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 2.00012 1.00006 1.00006 0.00000 29 2S 2.00831 1.00415 1.00415 0.00000 30 3S 0.96923 0.48462 0.48462 0.00000 31 4S 0.98398 0.49199 0.49199 0.00000 32 5S 0.02191 0.01095 0.01095 0.00000 33 6PX 2.00048 1.00024 1.00024 0.00000 34 6PY 2.00048 1.00024 1.00024 0.00000 35 6PZ 1.99882 0.99941 0.99941 0.00000 36 7PX 1.16546 0.58273 0.58273 0.00000 37 7PY 1.16546 0.58273 0.58273 0.00000 38 7PZ 0.62676 0.31338 0.31338 0.00000 39 8PX 0.80341 0.40170 0.40170 0.00000 40 8PY 0.80341 0.40170 0.40170 0.00000 41 8PZ 0.36861 0.18431 0.18431 0.00000 42 9PX 0.01535 0.00768 0.00768 0.00000 43 9PY 0.01535 0.00768 0.00768 0.00000 44 9PZ -0.00946 -0.00473 -0.00473 0.00000 45 10D 0 0.02782 0.01391 0.01391 0.00000 46 10D+1 0.00715 0.00357 0.00357 0.00000 47 10D-1 0.00715 0.00357 0.00357 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00390 0.00195 0.00195 0.00000 51 11D+1 0.00816 0.00408 0.00408 0.00000 52 11D-1 0.00816 0.00408 0.00408 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.975884 0.024116 2 Cl 0.024116 16.975884 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Cl 0.000000 0.000000 2 Cl 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.000000 0.000000 2 Cl 0.000000 0.000000 Electronic spatial extent (au): = 178.1568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8046 YY= -25.8046 ZZ= -22.0060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2662 YY= -1.2662 ZZ= 2.5324 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9372 YYYY= -28.9372 ZZZZ= -151.6533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6457 XXZZ= -35.5806 YYZZ= -35.5806 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.584109110850D+01 E-N=-2.339707896534D+03 KE= 9.189894129917D+02 Symmetry AG KE= 3.694883073666D+02 Symmetry B1G KE= 1.538774202171D-34 Symmetry B2G KE= 4.633115711612D+01 Symmetry B3G KE= 4.633115711612D+01 Symmetry AU KE= 3.556245356876D-34 Symmetry B1U KE= 3.656625235200D+02 Symmetry B2U KE= 4.558813393643D+01 Symmetry B3U KE= 4.558813393643D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -104.900406 137.134512 2 (SGU)--O -104.900405 137.135813 3 (SGG)--O -10.623721 21.784358 4 (SGU)--O -10.623629 21.779217 5 (SGG)--O -8.091900 20.615434 6 (SGU)--O -8.091695 20.623852 7 (PIU)--O -8.086659 20.654596 8 (PIU)--O -8.086659 20.654596 9 (PIG)--O -8.086649 20.656110 10 (PIG)--O -8.086649 20.656110 11 (SGG)--O -1.217195 2.808033 12 (SGU)--O -1.022230 3.292380 13 (SGG)--O -0.595788 2.401817 14 (PIU)--O -0.568054 2.139471 15 (PIU)--O -0.568054 2.139471 16 (PIG)--O -0.449132 2.509468 17 (PIG)--O -0.449132 2.509468 18 (SGU)--V 0.013129 1.984033 19 (SGU)--V 0.117548 0.996370 20 (SGG)--V 0.123250 0.349824 21 (PIU)--V 0.133021 0.268698 22 (PIU)--V 0.133021 0.268698 23 (SGG)--V 0.158226 0.346905 24 (PIG)--V 0.162102 0.286694 25 (PIG)--V 0.162102 0.286694 26 (SGU)--V 0.296690 0.592997 27 (DLTG)--V 0.396153 0.705101 28 (DLTG)--V 0.396153 0.705101 29 (PIU)--V 0.399652 0.907409 30 (PIU)--V 0.399652 0.907409 31 (SGG)--V 0.524223 1.041362 32 (DLTU)--V 0.532392 0.867592 33 (DLTU)--V 0.532392 0.867592 34 (PIG)--V 0.682815 1.360205 35 (PIG)--V 0.682815 1.360205 36 (SGU)--V 0.700903 2.063976 37 (PIU)--V 0.870818 3.403979 38 (PIU)--V 0.870818 3.403979 39 (SGU)--V 0.970781 3.152425 40 (PIG)--V 0.989404 3.023284 41 (PIG)--V 0.989404 3.023284 42 (SGG)--V 1.037747 3.597493 43 (SGG)--V 1.165111 4.311802 44 (SGG)--V 1.337687 2.427303 45 (DLTG)--V 1.344524 2.404616 46 (DLTG)--V 1.344524 2.404616 47 (PIU)--V 1.345720 2.326298 48 (PIU)--V 1.345720 2.326298 49 (DLTU)--V 1.393451 2.430355 50 (DLTU)--V 1.393451 2.430355 51 (PIG)--V 1.452513 2.559152 52 (PIG)--V 1.452513 2.559152 53 (SGU)--V 1.559846 2.964954 54 (SGU)--V 1.831214 4.162595 Total kinetic energy from orbitals= 9.189894129917D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 2 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 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl2\LOOS\04-Apr-2019\ 0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.016482 24\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.9661096\MP2=-919.2596 231\MP3=-919.284911\PUHF=-918.9661096\PMP2-0=-919.2596231\MP4SDQ=-919. 2853779\CCSD=-919.2851653\CCSD(T)=-919.2946438\RMSD=3.785e-09\PG=D*H [ C*(Cl1.Cl1)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 1 hours 26 minutes 34.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:45:07 2019.