Entering Gaussian System, Link 0=g09 Input=HCl.inp Output=HCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106799.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106800. 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 19:05:38 2019, MaxMem= 13421772800 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl H 1 R Variables: R 1.28367 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 1 AtmWgt= 34.9688527 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 2.7928460 AtZNuc= 17.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:05:38 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 1 0 0.000000 0.000000 1.283673 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071315 2 1 0 0.000000 0.000000 -1.212358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 Leave Link 202 at Thu Apr 4 19:05:38 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: 10 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 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 0.134766159317 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 0.134766159317 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 0.134766159317 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 0.6080000000D-01 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317 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 0.134766159317 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 0.134766159317 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317 0.4660000000D-01 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317 0.6000000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317 0.1960000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 0.000000000000 -2.291024708397 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 0.000000000000 -2.291024708397 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.291024708397 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.291024708397 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.291024708397 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 36 basis functions, 92 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0080237444 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= 2 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 19:05:38 2019, MaxMem= 13421772800 cpu: 0.9 (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= 36 RedAO= T EigKep= 4.64D-03 NBF= 18 2 8 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 Leave Link 302 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.5 (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= -459.645437999353 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Thu Apr 4 19:05:39 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=1095839. IVT= 24138 IEndB= 24138 NGot= 13421772800 MDV= 13421623689 LenX= 13421623689 LenY= 13421621804 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -460.081535704177 DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -460.081535704177 IErMin= 1 ErrMin= 2.70D-02 ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 4.27D-02 IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-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=3.57D-03 MaxDP=3.83D-02 OVMax= 2.25D-02 Cycle 2 Pass 1 IDiag 1: E= -460.092273202048 Delta-E= -0.010737497871 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -460.092273202048 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.27D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.352D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.103D+01 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=5.36D-04 MaxDP=4.29D-03 DE=-1.07D-02 OVMax= 7.12D-03 Cycle 3 Pass 1 IDiag 1: E= -460.092555127723 Delta-E= -0.000281925675 Rises=F Damp=F DIIS: error= 7.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -460.092555127723 IErMin= 3 ErrMin= 7.96D-04 ErrMax= 7.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.91D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03 Coeff-Com: -0.296D-02 0.751D-01 0.928D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.293D-02 0.745D-01 0.928D+00 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.09D-03 DE=-2.82D-04 OVMax= 2.83D-03 Cycle 4 Pass 1 IDiag 1: E= -460.092586210053 Delta-E= -0.000031082330 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -460.092586210053 IErMin= 4 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.254D-02-0.114D+00-0.542D-01 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D-02-0.114D+00-0.540D-01 0.117D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=6.38D-05 MaxDP=4.80D-04 DE=-3.11D-05 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: E= -460.092592255551 Delta-E= -0.000006045498 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -460.092592255551 IErMin= 5 ErrMin= 6.55D-05 ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01 Coeff: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=1.63D-04 DE=-6.05D-06 OVMax= 3.66D-04 Cycle 6 Pass 1 IDiag 1: E= -460.092592537563 Delta-E= -0.000000282012 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -460.092592537563 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01 Coeff: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=2.78D-05 DE=-2.82D-07 OVMax= 4.93D-05 Cycle 7 Pass 1 IDiag 1: E= -460.092592545086 Delta-E= -0.000000007524 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -460.092592545086 IErMin= 7 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01 Coeff-Com: 0.980D+00 Coeff: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01 Coeff: 0.980D+00 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=3.98D-06 DE=-7.52D-09 OVMax= 6.36D-06 Cycle 8 Pass 1 IDiag 1: E= -460.092592545198 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -460.092592545198 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 6.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01 Coeff-Com: -0.134D+00 0.115D+01 Coeff: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01 Coeff: -0.134D+00 0.115D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=6.12D-07 DE=-1.12D-10 OVMax= 5.13D-07 Cycle 9 Pass 1 IDiag 1: E= -460.092592545199 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -460.092592545199 IErMin= 9 ErrMin= 2.15D-08 ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 5.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02 Coeff-Com: 0.318D-01-0.374D+00 0.134D+01 Coeff: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02 Coeff: 0.318D-01-0.374D+00 0.134D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=9.32D-08 DE=-7.39D-13 OVMax= 1.22D-07 SCF Done: E(ROHF) = -460.092592545 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.600579396534D+02 PE=-1.109753142828D+03 EE= 1.825945868849D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 7.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 2.88D-04 Largest core mixing into a valence orbital is 1.43D-04 Largest valence mixing into a core orbital is 2.88D-04 Largest core mixing into a valence orbital is 1.43D-04 Range of M.O.s used for correlation: 6 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 31 NOA= 4 NOB= 4 NVA= 27 NVB= 27 Singles contribution to E2= -0.2815426697D-15 Leave Link 801 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421573109 LASXX= 13853 LTotXX= 13853 LenRXX= 13853 LTotAB= 15942 MaxLAS= 91884 LenRXY= 91884 NonZer= 97836 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 826633 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 LenV= 13421573109 LASXX= 13853 LTotXX= 13853 LenRXX= 91884 LTotAB= 12122 MaxLAS= 91884 LenRXY= 12122 NonZer= 97836 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 824902 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.8165679595D-02 E2= -0.1997171245D-01 alpha-beta T2 = 0.4614784284D-01 E2= -0.1192757343D+00 beta-beta T2 = 0.8165679595D-02 E2= -0.1997171245D-01 ANorm= 0.1030766318D+01 E2 = -0.1592191592D+00 EUMP2 = -0.46025181170442D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.46009259255D+03 E(PMP2)= -0.46025181170D+03 Leave Link 804 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 5 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=1046017. 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= 666 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.19724829D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.9455891D-02 conv= 1.00D-05. RLE energy= -0.1558204567 E3= -0.16251995D-01 EROMP3= -0.46026806370D+03 E4(SDQ)= -0.27996313D-03 ROMP4(SDQ)= -0.46026834366D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15574633 E(Corr)= -460.24833887 NORM(A)= 0.10293333D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5040338D-01 conv= 1.00D-05. RLE energy= -0.1607610571 DE(Corr)= -0.17178010 E(CORR)= -460.26437264 Delta=-1.60D-02 NORM(A)= 0.10312079D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1474646D-01 conv= 1.00D-05. RLE energy= -0.1668008648 DE(Corr)= -0.17266659 E(CORR)= -460.26525914 Delta=-8.86D-04 NORM(A)= 0.10338607D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.8608257D-02 conv= 1.00D-05. RLE energy= -0.1748227468 DE(Corr)= -0.17390072 E(CORR)= -460.26649326 Delta=-1.23D-03 NORM(A)= 0.10378146D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.7445717D-03 conv= 1.00D-05. RLE energy= -0.1756113274 DE(Corr)= -0.17552808 E(CORR)= -460.26812062 Delta=-1.63D-03 NORM(A)= 0.10382447D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.1067381D-04 conv= 1.00D-05. RLE energy= -0.1756984203 DE(Corr)= -0.17568137 E(CORR)= -460.26827392 Delta=-1.53D-04 NORM(A)= 0.10382934D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.7511233D-05 conv= 1.00D-05. RLE energy= -0.1756993727 DE(Corr)= -0.17569917 E(CORR)= -460.26829171 Delta=-1.78D-05 NORM(A)= 0.10382942D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4035481D-05 conv= 1.00D-05. RLE energy= -0.1756994481 DE(Corr)= -0.17569947 E(CORR)= -460.26829202 Delta=-3.05D-07 NORM(A)= 0.10382942D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.2862895D-06 conv= 1.00D-05. RLE energy= -0.1756993958 DE(Corr)= -0.17569940 E(CORR)= -460.26829195 Delta= 6.79D-08 NORM(A)= 0.10382942D+01 CI/CC converged in 9 iterations to DelEn= 6.79D-08 Conv= 1.00D-07 ErrA1= 5.29D-06 Conv= 1.00D-05 Largest amplitude= 4.57D-02 Time for triples= 626.17 seconds. T4(CCSD)= -0.40253380D-02 T5(CCSD)= 0.58577392D-04 CCSD(T)= -0.46027225871D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:06:12 2019, MaxMem= 13421772800 cpu: 753.6 (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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133 Alpha occ. eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 Alpha virt. eigenvalues -- 0.03507 0.12598 0.13819 0.13819 0.18012 Alpha virt. eigenvalues -- 0.21465 0.31919 0.31919 0.47142 0.47142 Alpha virt. eigenvalues -- 0.49173 0.57500 0.60796 0.60796 0.89388 Alpha virt. eigenvalues -- 0.92358 0.92358 1.03226 1.38594 1.38594 Alpha virt. eigenvalues -- 1.38621 1.38621 1.44958 1.78527 1.85675 Alpha virt. eigenvalues -- 1.85675 2.42324 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133 1 1 Cl 1S 1.00144 -0.27900 -0.00149 0.00000 0.00000 2 2S -0.00489 1.03826 0.00530 0.00000 0.00000 3 3S 0.00110 0.04077 -0.00111 0.00000 0.00000 4 4S -0.00157 -0.03048 0.00127 0.00000 0.00000 5 5S -0.00028 -0.00431 0.00015 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99975 7 6PY 0.00000 0.00000 0.00000 0.99975 0.00000 8 6PZ -0.00004 -0.00465 0.99913 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00030 10 7PY 0.00000 0.00000 0.00000 0.00030 0.00000 11 7PZ -0.00006 -0.00215 0.00224 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00184 13 8PY 0.00000 0.00000 0.00000 0.00184 0.00000 14 8PZ 0.00061 0.01114 0.00026 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00048 16 9PY 0.00000 0.00000 0.00000 -0.00048 0.00000 17 9PZ 0.00009 0.00152 -0.00025 0.00000 0.00000 18 10D 0 0.00004 0.00101 -0.00038 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 20 10D-1 0.00000 0.00000 0.00000 -0.00026 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 -0.00017 -0.00318 0.00043 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006 25 11D-1 0.00000 0.00000 0.00000 0.00006 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 H 1S 0.00007 0.00123 -0.00088 0.00000 0.00000 29 2S 0.00114 0.02033 -0.00058 0.00000 0.00000 30 3S 0.00003 0.00041 -0.00008 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00012 32 4PY 0.00000 0.00000 0.00000 0.00012 0.00000 33 4PZ -0.00004 -0.00078 -0.00034 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023 35 5PY 0.00000 0.00000 0.00000 -0.00023 0.00000 36 5PZ 0.00051 0.00894 -0.00026 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 0.03507 1 1 Cl 1S 0.07981 0.02317 0.00000 0.00000 -0.01167 2 2S -0.28559 -0.08626 0.00000 0.00000 0.04046 3 3S 0.48251 0.14572 0.00000 0.00000 -0.08001 4 4S 0.48771 0.25269 0.00000 0.00000 -0.23782 5 5S 0.00917 0.06214 0.00000 0.00000 -1.51357 6 6PX 0.00000 0.00000 0.00000 -0.26534 0.00000 7 6PY 0.00000 0.00000 -0.26534 0.00000 0.00000 8 6PZ 0.03134 -0.21909 0.00000 0.00000 -0.03638 9 7PX 0.00000 0.00000 0.00000 0.64775 0.00000 10 7PY 0.00000 0.00000 0.64775 0.00000 0.00000 11 7PZ -0.05943 0.50993 0.00000 0.00000 0.08088 12 8PX 0.00000 0.00000 0.00000 0.46810 0.00000 13 8PY 0.00000 0.00000 0.46810 0.00000 0.00000 14 8PZ -0.01118 0.26539 0.00000 0.00000 0.34675 15 9PX 0.00000 0.00000 0.00000 0.03365 0.00000 16 9PY 0.00000 0.00000 0.03365 0.00000 0.00000 17 9PZ -0.00003 -0.00558 0.00000 0.00000 0.53448 18 10D 0 0.01684 -0.05303 0.00000 0.00000 0.01309 19 10D+1 0.00000 0.00000 0.00000 -0.01209 0.00000 20 10D-1 0.00000 0.00000 -0.01209 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 -0.01008 -0.00556 0.00000 0.00000 -0.07133 24 11D+1 0.00000 0.00000 0.00000 -0.00820 0.00000 25 11D-1 0.00000 0.00000 -0.00820 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 H 1S 0.18571 -0.36629 0.00000 0.00000 0.04243 29 2S 0.00752 -0.13627 0.00000 0.00000 0.73133 30 3S 0.00432 -0.01506 0.00000 0.00000 1.91441 31 4PX 0.00000 0.00000 0.00000 0.02092 0.00000 32 4PY 0.00000 0.00000 0.02092 0.00000 0.00000 33 4PZ 0.02971 -0.03397 0.00000 0.00000 -0.01188 34 5PX 0.00000 0.00000 0.00000 0.01463 0.00000 35 5PY 0.00000 0.00000 0.01463 0.00000 0.00000 36 5PZ -0.00450 -0.00710 0.00000 0.00000 0.22892 11 12 13 14 15 V V V V V Eigenvalues -- 0.12598 0.13819 0.13819 0.18012 0.21465 1 1 Cl 1S -0.00714 0.00000 0.00000 -0.02161 -0.01572 2 2S 0.05475 0.00000 0.00000 0.06456 0.04225 3 3S -0.00556 0.00000 0.00000 -0.16451 -0.12595 4 4S -0.45785 0.00000 0.00000 0.04128 0.05461 5 5S -0.65265 0.00000 0.00000 2.20126 4.70005 6 6PX 0.00000 0.00000 0.06835 0.00000 0.00000 7 6PY 0.00000 0.06835 0.00000 0.00000 0.00000 8 6PZ 0.03181 0.00000 0.00000 -0.12446 0.04744 9 7PX 0.00000 0.00000 -0.14576 0.00000 0.00000 10 7PY 0.00000 -0.14576 0.00000 0.00000 0.00000 11 7PZ -0.06935 0.00000 0.00000 0.32413 -0.06030 12 8PX 0.00000 0.00000 -0.46264 0.00000 0.00000 13 8PY 0.00000 -0.46264 0.00000 0.00000 0.00000 14 8PZ -0.02504 0.00000 0.00000 -0.08276 -1.42737 15 9PX 0.00000 0.00000 1.24614 0.00000 0.00000 16 9PY 0.00000 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-0.84188 16 17 18 19 20 V V V V V Eigenvalues -- 0.31919 0.31919 0.47142 0.47142 0.49173 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01068 2 2S 0.00000 0.00000 0.00000 0.00000 0.06383 3 3S 0.00000 0.00000 0.00000 0.00000 -0.03868 4 4S 0.00000 0.00000 0.00000 0.00000 -1.11921 5 5S 0.00000 0.00000 0.00000 0.00000 0.68106 6 6PX 0.02970 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.02970 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01948 9 7PX -0.05755 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 -0.05755 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.03296 12 8PX -0.52189 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.52189 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.50179 15 9PX -0.32361 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.32361 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.82455 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.15567 19 10D+1 -0.13257 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 -0.13257 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.12419 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.12419 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.73118 24 11D+1 -0.03591 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 -0.03591 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.92125 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.92125 0.00000 28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38526 29 2S 0.00000 0.00000 0.00000 0.00000 -0.60168 30 3S 0.00000 0.00000 0.00000 0.00000 0.04613 31 4PX -0.00600 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 -0.00600 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04620 34 5PX 1.24798 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 1.24798 0.00000 0.00000 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 1.27807 21 22 23 24 25 V V V V V Eigenvalues -- 0.57500 0.60796 0.60796 0.89388 0.92358 1 1 Cl 1S -0.00955 0.00000 0.00000 0.00192 0.00000 2 2S 0.25906 0.00000 0.00000 0.06901 0.00000 3 3S 0.25072 0.00000 0.00000 0.11374 0.00000 4 4S -4.70736 0.00000 0.00000 -1.51254 0.00000 5 5S -5.40975 0.00000 0.00000 -1.45231 0.00000 6 6PX 0.00000 0.00000 0.04552 0.00000 0.00000 7 6PY 0.00000 0.04552 0.00000 0.00000 0.30306 8 6PZ -0.07237 0.00000 0.00000 0.26248 0.00000 9 7PX 0.00000 0.00000 -0.14073 0.00000 0.00000 10 7PY 0.00000 -0.14073 0.00000 0.00000 -1.28495 11 7PZ 0.15571 0.00000 0.00000 -1.04848 0.00000 12 8PX 0.00000 0.00000 -0.42434 0.00000 0.00000 13 8PY 0.00000 -0.42434 0.00000 0.00000 1.79446 14 8PZ 3.62439 0.00000 0.00000 2.23398 0.00000 15 9PX 0.00000 0.00000 -0.45591 0.00000 0.00000 16 9PY 0.00000 -0.45591 0.00000 0.00000 -0.47910 17 9PZ 1.42570 0.00000 0.00000 0.04968 0.00000 18 10D 0 -0.04130 0.00000 0.00000 -0.18524 0.00000 19 10D+1 0.00000 0.00000 0.12199 0.00000 0.00000 20 10D-1 0.00000 0.12199 0.00000 0.00000 -0.06095 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 -0.96145 0.00000 0.00000 0.23340 0.00000 24 11D+1 0.00000 0.00000 1.29319 0.00000 0.00000 25 11D-1 0.00000 1.29319 0.00000 0.00000 -0.27201 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 H 1S -0.08232 0.00000 0.00000 -0.74877 0.00000 29 2S 8.99729 0.00000 0.00000 3.40568 0.00000 30 3S 1.39750 0.00000 0.00000 0.05845 0.00000 31 4PX 0.00000 0.00000 -0.03288 0.00000 0.00000 32 4PY 0.00000 -0.03288 0.00000 0.00000 -0.02574 33 4PZ 0.02282 0.00000 0.00000 0.24158 0.00000 34 5PX 0.00000 0.00000 1.44332 0.00000 0.00000 35 5PY 0.00000 1.44332 0.00000 0.00000 -0.48325 36 5PZ 4.03477 0.00000 0.00000 1.04164 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.92358 1.03226 1.38594 1.38594 1.38621 1 1 Cl 1S 0.00000 0.07036 0.00000 0.00000 0.00000 2 2S 0.00000 0.11723 0.00000 0.00000 0.00000 3 3S 0.00000 1.05713 0.00000 0.00000 0.00000 4 4S 0.00000 -1.05243 0.00000 0.00000 0.00000 5 5S 0.00000 2.16121 0.00000 0.00000 0.00000 6 6PX 0.30306 0.00000 0.00000 0.00000 -0.00729 7 6PY 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0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00006 -0.00172 0.01682 -0.00147 -0.01458 29 2S -0.00023 0.00692 -0.01246 -0.03883 -0.01223 30 3S 0.00000 0.00007 -0.00005 -0.00165 -0.00145 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00003 -0.00088 0.00570 0.00309 -0.00033 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PZ -0.00015 0.00437 -0.00318 -0.00546 -0.00039 6 7 8 9 10 6 6PX 2.13979 7 6PY 0.00000 2.13979 8 6PZ 0.00000 0.00000 2.09451 9 7PX -0.11673 0.00000 0.00000 0.83916 10 7PY 0.00000 -0.11673 0.00000 0.00000 0.83916 11 7PZ 0.00000 0.00000 -0.07575 0.00000 0.00000 12 8PX -0.02191 0.00000 0.00000 0.37561 0.00000 13 8PY 0.00000 -0.02191 0.00000 0.00000 0.37561 14 8PZ 0.00000 0.00000 -0.01044 0.00000 0.00000 15 9PX -0.00039 0.00000 0.00000 0.00880 0.00000 16 9PY 0.00000 -0.00039 0.00000 0.00000 0.00880 17 9PZ 0.00000 0.00000 0.00004 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 -0.00603 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00163 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 31 4PX -0.00014 0.00000 0.00000 0.00397 0.00000 32 4PY 0.00000 -0.00014 0.00000 0.00000 0.00397 33 4PZ 0.00000 0.00000 -0.00116 0.00000 0.00000 34 5PX -0.00029 0.00000 0.00000 0.00547 0.00000 35 5PY 0.00000 -0.00029 0.00000 0.00000 0.00547 36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.52714 12 8PX 0.00000 0.43825 13 8PY 0.00000 0.00000 0.43825 14 8PZ 0.16843 0.00000 0.00000 0.14136 15 9PX 0.00000 0.01995 0.00000 0.00000 0.00227 16 9PY 0.00000 0.00000 0.01995 0.00000 0.00000 17 9PZ -0.00115 0.00000 0.00000 -0.00185 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.13060 0.00000 0.00000 0.10969 0.00000 29 2S 0.03295 0.00000 0.00000 0.03953 0.00000 30 3S 0.00070 0.00000 0.00000 0.00130 0.00000 31 4PX 0.00000 0.00470 0.00000 0.00000 0.00017 32 4PY 0.00000 0.00000 0.00470 0.00000 0.00000 33 4PZ 0.01532 0.00000 0.00000 0.00251 0.00000 34 5PX 0.00000 0.00873 0.00000 0.00000 0.00056 35 5PY 0.00000 0.00000 0.00873 0.00000 0.00000 36 5PZ 0.00063 0.00000 0.00000 -0.00025 0.00000 16 17 18 19 20 16 9PY 0.00227 17 9PZ 0.00000 0.00007 18 10D 0 0.00000 0.00000 0.00619 19 10D+1 0.00000 0.00000 0.00000 0.00029 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00029 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 0.00000 0.00000 0.00014 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00012 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012 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 H 1S 0.00000 -0.00123 0.01461 0.00000 0.00000 29 2S 0.00000 -0.00083 0.00123 0.00000 0.00000 30 3S 0.00000 -0.00006 0.00001 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00015 0.00000 32 4PY 0.00017 0.00000 0.00000 0.00000 0.00015 33 4PZ 0.00000 0.00002 0.00146 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00007 0.00000 35 5PY 0.00056 0.00000 0.00000 0.00000 0.00007 36 5PZ 0.00000 0.00004 -0.00005 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00029 24 11D+1 0.00000 0.00000 0.00000 0.00013 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00013 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 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000 29 2S 0.00000 0.00000 0.00030 0.00000 0.00000 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00014 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00014 33 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00013 0.00000 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00013 36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 2 H 1S 0.00000 0.00000 0.33731 29 2S 0.00000 0.00000 0.07032 0.03808 30 3S 0.00000 0.00000 0.00384 0.00296 0.00049 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00088 32 4PY 0.00000 0.00088 33 4PZ 0.00000 0.00000 0.00407 34 5PX 0.00029 0.00000 0.00000 0.00043 35 5PY 0.00000 0.00029 0.00000 0.00000 0.00043 36 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000 36 36 5PZ 0.00030 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000 2 2S 2.00865 1.00433 1.00433 0.00000 3 3S 0.94953 0.47476 0.47476 0.00000 4 4S 0.93625 0.46813 0.46813 0.00000 5 5S 0.02092 0.01046 0.01046 0.00000 6 6PX 2.00033 1.00016 1.00016 0.00000 7 6PY 2.00033 1.00016 1.00016 0.00000 8 6PZ 1.99947 0.99973 0.99973 0.00000 9 7PX 1.11628 0.55814 0.55814 0.00000 10 7PY 1.11628 0.55814 0.55814 0.00000 11 7PZ 0.79887 0.39944 0.39944 0.00000 12 8PX 0.82533 0.41267 0.41267 0.00000 13 8PY 0.82533 0.41267 0.41267 0.00000 14 8PZ 0.45029 0.22514 0.22514 0.00000 15 9PX 0.03135 0.01568 0.01568 0.00000 16 9PY 0.03135 0.01568 0.01568 0.00000 17 9PZ -0.00496 -0.00248 -0.00248 0.00000 18 10D 0 0.02359 0.01180 0.01180 0.00000 19 10D+1 0.00063 0.00031 0.00031 0.00000 20 10D-1 0.00063 0.00031 0.00031 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 0.00086 0.00043 0.00043 0.00000 24 11D+1 0.00052 0.00026 0.00026 0.00000 25 11D-1 0.00052 0.00026 0.00026 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 H 1S 0.65838 0.32919 0.32919 0.00000 29 2S 0.12607 0.06303 0.06303 0.00000 30 3S 0.00612 0.00306 0.00306 0.00000 31 4PX 0.01016 0.00508 0.00508 0.00000 32 4PY 0.01016 0.00508 0.00508 0.00000 33 4PZ 0.02995 0.01497 0.01497 0.00000 34 5PX 0.01539 0.00769 0.00769 0.00000 35 5PY 0.01539 0.00769 0.00769 0.00000 36 5PZ -0.00412 -0.00206 -0.00206 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.803417 0.329076 2 H 0.329076 0.538432 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Cl -0.132492 0.000000 2 H 0.132492 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 Electronic spatial extent (au): = 34.2973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2510 Tot= 1.2510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.1615 YY= -14.1615 ZZ= -10.3330 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2761 YY= -1.2761 ZZ= 2.5523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7296 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1374 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6253 YYYY= -16.6253 ZZZZ= -13.7165 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5418 XXZZ= -5.8457 YYZZ= -5.8457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.008023744446D+00 E-N=-1.109753142945D+03 KE= 4.600579396534D+02 Symmetry A1 KE= 3.685796696390D+02 Symmetry A2 KE= 4.127521898108D-51 Symmetry B1 KE= 4.573913500723D+01 Symmetry B2 KE= 4.573913500723D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.851269 137.134839 2 O -10.576929 21.774410 3 O -8.044843 20.627678 4 O -8.041329 20.650561 5 O -8.041329 20.650561 6 O -1.118112 2.812936 7 O -0.624764 1.939972 8 O -0.477219 2.219006 9 O -0.477219 2.219006 10 V 0.035068 0.157997 11 V 0.125984 0.217881 12 V 0.138189 0.286768 13 V 0.138189 0.286768 14 V 0.180119 1.040977 15 V 0.214651 0.475767 16 V 0.319193 0.513570 17 V 0.319193 0.513570 18 V 0.471422 0.755116 19 V 0.471422 0.755116 20 V 0.491733 0.908826 21 V 0.575000 1.024751 22 V 0.607955 0.929317 23 V 0.607955 0.929317 24 V 0.893876 2.997543 25 V 0.923584 3.355878 26 V 0.923584 3.355878 27 V 1.032261 2.656889 28 V 1.385943 2.421696 29 V 1.385943 2.421696 30 V 1.386211 2.258111 31 V 1.386211 2.258111 32 V 1.449580 2.461025 33 V 1.785267 4.076127 34 V 1.856754 2.462128 35 V 1.856754 2.462128 36 V 2.423239 4.084738 Total kinetic energy from orbitals= 4.600579396534D+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 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:06:12 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1\LOOS\04-Apr-201 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367 324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.0925925\MP2=-460.2518 117\MP3=-460.2680637\PUHF=-460.0925925\PMP2-0=-460.2518117\MP4SDQ=-460 .2683437\CCSD=-460.2682919\CCSD(T)=-460.2722587\RMSD=8.248e-09\PG=C*V [C*(H1Cl1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 13 minutes 10.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:06:12 2019.