Entering Gaussian System, Link 0=g09 Input=Cl.inp Output=Cl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10108.inp" -scrdir="/mnt/beegfs/tmpdir/42960/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10109. 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 3-Apr-2019 ****************************************** ----------------------------------------- #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 Wed Apr 3 23:27:12 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl NAtoms= 1 NQM= 1 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 IAtWgt= 35 AtmWgt= 34.9688527 NucSpn= 3 AtZEff= 0.0000000 NQMom= -8.1650000 NMagM= 0.8218740 AtZNuc= 17.0000000 Leave Link 101 at Wed Apr 3 23:27:12 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(2) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:27:12 2019, MaxMem= 33554432 cpu: 0.0 (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 53 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 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 Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 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 Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 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 Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.6080000000D-01 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 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 Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 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 Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.4660000000D-01 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.6000000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1960000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 81 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Apr 3 23:27:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 1.55D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Leave Link 302 at Wed Apr 3 23:27:13 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:27:13 2019, MaxMem= 33554432 cpu: 0.1 (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= -458.954684744752 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G) (EG) Leave Link 401 at Wed Apr 3 23:27:13 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=938796. IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 LenX= 33508436 LenY= 33507154 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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -459.458095358191 DIIS: error= 5.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -459.458095358191 IErMin= 1 ErrMin= 5.24D-02 ErrMax= 5.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.345 Goal= None Shift= 0.000 GapD= 0.345 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.59D-03 MaxDP=5.70D-02 OVMax= 7.27D-03 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.462732617247 Delta-E= -0.004637259056 Rises=F Damp=T DIIS: error= 2.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -459.462732617247 IErMin= 2 ErrMin= 2.56D-02 ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.98D-02 IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01 Coeff-Com: -0.792D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.589D+00 0.159D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=5.66D-02 DE=-4.64D-03 OVMax= 1.74D-03 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.465263318699 Delta-E= -0.002530701452 Rises=F Damp=F DIIS: error= 1.57D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -459.465263318699 IErMin= 3 ErrMin= 1.57D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 9.38D-03 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: -0.444D+00 0.893D+00 0.551D+00 Coeff-En: 0.000D+00 0.117D+00 0.883D+00 Coeff: -0.374D+00 0.771D+00 0.604D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.68D-03 MaxDP=5.01D-02 DE=-2.53D-03 OVMax= 4.35D-04 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468305596383 Delta-E= -0.003042277684 Rises=F Damp=F DIIS: error= 3.74D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -459.468305596383 IErMin= 4 ErrMin= 3.74D-03 ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: -0.178D+00 0.359D+00 0.691D-01 0.750D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.346D+00 0.665D-01 0.759D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=5.58D-03 DE=-3.04D-03 OVMax= 2.25D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468421944236 Delta-E= -0.000116347853 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -459.468421944236 IErMin= 5 ErrMin= 2.16D-03 ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 8.64D-05 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: -0.423D-01 0.820D-01-0.843D-03-0.803D+00 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.802D-01-0.825D-03-0.786D+00 0.175D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.23D-04 MaxDP=5.58D-03 DE=-1.16D-04 OVMax= 1.17D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468474759186 Delta-E= -0.000052814950 Rises=F Damp=F DIIS: error= 4.64D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -459.468474759186 IErMin= 6 ErrMin= 4.64D-04 ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 Coeff-Com: -0.310D-02 0.663D-02-0.123D-01-0.122D+00 0.111D+00 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.309D-02 0.660D-02-0.123D-01-0.122D+00 0.110D+00 0.102D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.68D-05 MaxDP=1.60D-03 DE=-5.28D-05 OVMax= 2.46D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468477358864 Delta-E= -0.000002599678 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -459.468477358864 IErMin= 7 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.270D-03 0.268D-02 0.391D-01-0.786D-01-0.112D+00 Coeff-Com: 0.115D+01 Coeff: -0.123D-03 0.270D-03 0.268D-02 0.391D-01-0.786D-01-0.112D+00 Coeff: 0.115D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=8.80D-05 DE=-2.60D-06 OVMax= 9.64D-06 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468477370607 Delta-E= -0.000000011742 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -459.468477370607 IErMin= 8 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 6.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.918D-04 0.161D-03-0.248D-02 0.909D-02-0.329D-01 Coeff-Com: -0.129D-01 0.104D+01 Coeff: -0.567D-04 0.918D-04 0.161D-03-0.248D-02 0.909D-02-0.329D-01 Coeff: -0.129D-01 0.104D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.21D-05 DE=-1.17D-08 OVMax= 2.85D-07 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468477370794 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 6.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -459.468477370794 IErMin= 9 ErrMin= 6.64D-07 ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 8.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.316D-04-0.503D-05 0.447D-04-0.402D-03 0.166D-02 Coeff-Com: 0.216D-02-0.141D+00 0.114D+01 Coeff: -0.153D-04 0.316D-04-0.503D-05 0.447D-04-0.402D-03 0.166D-02 Coeff: 0.216D-02-0.141D+00 0.114D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=1.77D-06 DE=-1.88D-10 OVMax= 4.46D-09 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468477370800 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -459.468477370800 IErMin=10 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-06 0.161D-05-0.755D-06-0.344D-04 0.964D-04-0.466D-03 Coeff-Com: -0.529D-04 0.150D-01-0.157D+00 0.114D+01 Coeff: -0.875D-06 0.161D-05-0.755D-06-0.344D-04 0.964D-04-0.466D-03 Coeff: -0.529D-04 0.150D-01-0.157D+00 0.114D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=6.66D-07 DE=-5.17D-12 OVMax= 6.69D-09 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -459.468477370800 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.13D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -459.468477370800 IErMin=11 ErrMin= 9.13D-09 ErrMax= 9.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-16 BMatP= 2.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-07 0.190D-06 0.967D-07 0.363D-05-0.126D-04 0.699D-04 Coeff-Com: 0.501D-05-0.282D-02 0.308D-01-0.211D+00 0.118D+01 Coeff: -0.849D-07 0.190D-06 0.967D-07 0.363D-05-0.126D-04 0.699D-04 Coeff: 0.501D-05-0.282D-02 0.308D-01-0.211D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.54D-09 MaxDP=2.88D-08 DE=-5.12D-13 OVMax= 2.77D-10 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -459.468477371 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 4.594619761725D+02 PE=-1.094278339163D+03 EE= 1.753478856200D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Apr 3 23:27:13 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 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 = 0.5000 = 0.7500 S= 0.5000 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 2.78D-04 Largest core mixing into a valence orbital is 1.59D-04 Largest valence mixing into a core orbital is 3.07D-04 Largest core mixing into a valence orbital is 1.88D-04 Range of M.O.s used for correlation: 6 27 NBasis= 27 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 22 NOA= 4 NOB= 3 NVA= 18 NVB= 19 Singles contribution to E2= -0.2933333489D-02 Leave Link 801 at Wed Apr 3 23:27:14 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33366879 LASXX= 2304 LTotXX= 2304 LenRXX= 2304 LTotAB= 2842 MaxLAS= 38280 LenRXY= 38280 NonZer= 41976 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 761480 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 3 LenV= 33366879 LASXX= 1792 LTotXX= 1792 LenRXX= 28710 LTotAB= 1475 MaxLAS= 28710 LenRXY= 1475 NonZer= 31482 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 751081 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.8134296481D-02 E2= -0.2049676973D-01 alpha-beta T2 = 0.3514650928D-01 E2= -0.9118588968D-01 beta-beta T2 = 0.3978378191D-02 E2= -0.9825033837D-02 ANorm= 0.1024171898D+01 E2 = -0.1244410267D+00 EUMP2 = -0.45959291839753D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.45946847737D+03 E(PMP2)= -0.45959291840D+03 Leave Link 804 at Wed Apr 3 23:27:14 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=896928. 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= 378 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.18440674D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9777931D-02 conv= 1.00D-05. RLE energy= -0.1221275399 E3= -0.16094186D-01 EROMP3= -0.45960901258D+03 E4(SDQ)= -0.81617632D-03 ROMP4(SDQ)= -0.45960982876D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12208230 E(Corr)= -459.59055967 NORM(A)= 0.10231986D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3266445D-01 conv= 1.00D-05. RLE energy= -0.1263551483 DE(Corr)= -0.13791101 E(CORR)= -459.60638838 Delta=-1.58D-02 NORM(A)= 0.10248255D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0527571D-01 conv= 1.00D-05. RLE energy= -0.1335342413 DE(Corr)= -0.13857646 E(CORR)= -459.60705383 Delta=-6.65D-04 NORM(A)= 0.10279358D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.4805192D-02 conv= 1.00D-05. RLE energy= -0.1405957641 DE(Corr)= -0.13992826 E(CORR)= -459.60840564 Delta=-1.35D-03 NORM(A)= 0.10313543D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.7142068D-03 conv= 1.00D-05. RLE energy= -0.1411728657 DE(Corr)= -0.14119999 E(CORR)= -459.60967736 Delta=-1.27D-03 NORM(A)= 0.10316640D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3830140D-03 conv= 1.00D-05. RLE energy= -0.1413287755 DE(Corr)= -0.14130228 E(CORR)= -459.60977965 Delta=-1.02D-04 NORM(A)= 0.10317486D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.9251609D-04 conv= 1.00D-05. RLE energy= -0.1413330946 DE(Corr)= -0.14133164 E(CORR)= -459.60980901 Delta=-2.94D-05 NORM(A)= 0.10317506D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.3693104D-05 conv= 1.00D-05. RLE energy= -0.1413318573 DE(Corr)= -0.14133209 E(CORR)= -459.60980946 Delta=-4.44D-07 NORM(A)= 0.10317499D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2594608D-05 conv= 1.00D-05. RLE energy= -0.1413318529 DE(Corr)= -0.14133185 E(CORR)= -459.60980922 Delta= 2.39D-07 NORM(A)= 0.10317499D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.2235077D-06 conv= 1.00D-05. RLE energy= -0.1413318628 DE(Corr)= -0.14133186 E(CORR)= -459.60980923 Delta=-1.05D-08 NORM(A)= 0.10317500D+01 CI/CC converged in 10 iterations to DelEn=-1.05D-08 Conv= 1.00D-07 ErrA1= 2.22D-06 Conv= 1.00D-05 Largest amplitude= 4.24D-02 Time for triples= 9.88 seconds. T4(CCSD)= -0.23470636D-02 T5(CCSD)= -0.17490150D-04 CCSD(T)= -0.45961217378D+03 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:27:47 2019, MaxMem= 33554432 cpu: 14.0 (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.89123 -10.61433 -8.09990 -8.07443 -8.07443 Alpha occ. eigenvalues -- -1.13359 -0.57089 -0.50702 -0.50702 Alpha virt. eigenvalues -- 0.12514 0.13490 0.13565 0.13565 0.42061 Alpha virt. eigenvalues -- 0.43077 0.43077 0.45952 0.45952 0.83924 Alpha virt. eigenvalues -- 0.88085 0.88085 1.09524 1.31120 1.32390 Alpha virt. eigenvalues -- 1.32390 1.36530 1.36530 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -104.89123 -10.61433 -8.09990 -8.07443 -8.07443 1 1 Cl 1S 1.00144 -0.27921 0.00000 0.00000 0.00000 2 2S -0.00498 1.03715 0.00000 0.00000 0.00000 3 3S 0.00088 0.03640 0.00000 0.00000 0.00000 4 4S -0.00066 -0.01470 0.00000 0.00000 0.00000 5 5S 0.00019 0.00397 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.99987 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99883 8 6PZ 0.00000 0.00000 0.99987 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.00007 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00321 11 7PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00188 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00085 14 8PZ 0.00000 0.00000 0.00188 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013 17 9PZ 0.00000 0.00000 -0.00060 0.00000 0.00000 18 10D 0 0.00000 -0.00014 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 -0.00001 -0.00024 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00013 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 0.00023 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O O O O V Eigenvalues -- -1.13359 -0.57089 -0.50702 -0.50702 0.12514 1 1 Cl 1S 0.08495 0.00000 0.00000 0.00000 0.00000 2 2S -0.30231 0.00000 0.00000 0.00000 0.00000 3 3S 0.52241 0.00000 0.00000 0.00000 0.00000 4 4S 0.54603 0.00000 0.00000 0.00000 0.00000 5 5S 0.01323 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 -0.26937 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.27846 0.06177 8 6PZ 0.00000 0.00000 -0.26937 0.00000 0.00000 9 7PX 0.00000 0.66252 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.68788 -0.13065 11 7PZ 0.00000 0.00000 0.66252 0.00000 0.00000 12 8PX 0.00000 0.46951 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.45541 -0.47318 14 8PZ 0.00000 0.00000 0.46951 0.00000 0.00000 15 9PX 0.00000 0.03042 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00806 1.21633 17 9PZ 0.00000 0.00000 0.03042 0.00000 0.00000 18 10D 0 0.00009 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 0.00015 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00248 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 0.00429 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V (T2G)--V Eigenvalues -- 0.13490 0.13565 0.13565 0.42061 0.43077 1 1 Cl 1S 0.00000 0.00000 -0.02012 0.00123 0.00000 2 2S 0.00000 0.00000 0.14826 0.00933 0.00000 3 3S 0.00000 0.00000 -0.02306 0.02962 0.00000 4 4S 0.00000 0.00000 -1.15731 -0.06561 0.00000 5 5S 0.00000 0.00000 1.61960 0.04071 0.00000 6 6PX 0.00000 0.06780 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.06780 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 -0.14463 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.14463 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 -0.49104 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ -0.49104 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 1.21789 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 1.21789 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00500 0.06837 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 0.13562 21 10D+2 0.00000 0.00000 0.00866 0.11842 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.01094 0.45625 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 0.91350 26 11D+2 0.00000 0.00000 -0.01894 0.79025 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V V (T2G)--V V V Eigenvalues -- 0.43077 0.45952 0.45952 0.83924 0.88085 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.30354 7 6PY 0.00000 0.00000 0.00000 0.30003 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.27358 10 7PY 0.00000 0.00000 0.00000 -1.26158 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 1.58416 13 8PY 0.00000 0.00000 0.00000 1.59368 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.61526 16 9PY 0.00000 0.00000 0.00000 -0.61903 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.11488 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.13265 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 -0.06632 0.00000 0.00000 0.00000 22 10D-2 0.13562 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.79287 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.91553 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 -0.45776 0.00000 0.00000 0.00000 27 11D-2 0.91350 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.88085 1.09524 1.31120 1.32390 1.32390 1 1 Cl 1S 0.00000 -0.13176 0.00552 0.00000 0.00000 2 2S 0.00000 -0.38584 0.01432 0.00000 0.00000 3 3S 0.00000 -2.22469 0.09068 0.00000 0.00000 4 4S 0.00000 3.10768 -0.11453 0.00000 0.00000 5 5S 0.00000 -1.12972 0.03002 0.00000 0.00000 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 0.30354 0.00000 0.00000 0.00000 0.00000 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 -1.27358 0.00000 0.00000 0.00000 0.00000 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 1.58416 0.00000 0.00000 0.00000 0.00000 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 -0.61526 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.02603 0.61706 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 1.23538 0.00000 21 10D+2 0.00000 0.04508 1.06878 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 1.23538 23 11D 0 0.00000 -0.01041 -0.42159 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 -0.84266 0.00000 26 11D+2 0.00000 -0.01803 -0.73022 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.84266 26 27 V (T2G)--V Eigenvalues -- 1.36530 1.36530 1 1 Cl 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 4 4S 0.00000 0.00000 5 5S 0.00000 0.00000 6 6PX 0.00000 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.00000 0.00000 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00000 0.00000 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ 0.00000 0.00000 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 1.07015 0.00000 19 10D+1 0.00000 1.23571 20 10D-1 0.00000 0.00000 21 10D+2 -0.61785 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 -0.72786 0.00000 24 11D+1 0.00000 -0.84046 25 11D-1 0.00000 0.00000 26 11D+2 0.42023 0.00000 27 11D-2 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08805 2 2S -0.32025 1.16709 3 3S 0.03509 -0.12018 0.27424 4 4S 0.04983 -0.18031 0.28472 0.29837 5 5S 0.00021 0.00012 0.00706 0.00717 0.00019 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00004 -0.00017 0.00004 0.00005 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 0.00007 -0.00030 0.00007 0.00009 0.00000 22 10D-2 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0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00006 17 9PZ 0.00000 0.00093 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 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 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00001 24 11D+1 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 0.00001 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00002 27 11D-2 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08805 2 2S -0.32025 1.16709 3 3S 0.03509 -0.12018 0.27424 4 4S 0.04983 -0.18031 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0.00000 0.00000 26 11D+2 0.00030 -0.00106 0.00225 0.00234 0.00006 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 1.07230 7 6PY 0.00000 0.99766 8 6PZ 0.00000 0.00000 1.07230 9 7PX -0.17854 0.00000 0.00000 0.43893 10 7PY 0.00000 0.00321 0.00000 0.00000 0.00001 11 7PZ 0.00000 0.00000 -0.17854 0.00000 0.00000 12 8PX -0.12460 0.00000 0.00000 0.31106 0.00000 13 8PY 0.00000 0.00085 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.12460 0.00000 0.00000 15 9PX -0.00879 0.00000 0.00000 0.02016 0.00000 16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -0.00879 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 11 12 13 14 15 11 7PZ 0.43893 12 8PX 0.00000 0.22044 13 8PY 0.00000 0.00000 0.00000 14 8PZ 0.31106 0.00000 0.00000 0.22044 15 9PX 0.00000 0.01428 0.00000 0.00000 0.00093 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.02016 0.00000 0.00000 0.01428 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 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00093 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 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 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00001 24 11D+1 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 0.00001 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 11D+2 0.00002 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.17610 2 2S -0.17694 2.33418 3 3S -0.00369 -0.03978 0.54848 4 4S 0.00462 -0.11092 0.48037 0.59673 5 5S 0.00001 0.00003 0.00705 0.01129 0.00038 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 6PX 2.14460 7 6PY 0.00000 2.07285 8 6PZ 0.00000 0.00000 2.14460 9 7PX -0.12148 0.00000 0.00000 0.87787 10 7PY 0.00000 -0.06298 0.00000 0.00000 0.47320 11 7PZ 0.00000 0.00000 -0.12148 0.00000 0.00000 12 8PX -0.02231 0.00000 0.00000 0.38533 0.00000 13 8PY 0.00000 -0.01120 0.00000 0.00000 0.19403 14 8PZ 0.00000 0.00000 -0.02231 0.00000 0.00000 15 9PX -0.00037 0.00000 0.00000 0.00814 0.00000 16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00112 17 9PZ 0.00000 0.00000 -0.00037 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 11 12 13 14 15 11 7PZ 0.87787 12 8PX 0.00000 0.44088 13 8PY 0.00000 0.00000 0.20740 14 8PZ 0.38533 0.00000 0.00000 0.44088 15 9PX 0.00000 0.01809 0.00000 0.00000 0.00185 16 9PY 0.00000 0.00000 0.00232 0.00000 0.00000 17 9PZ 0.00814 0.00000 0.00000 0.01809 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 16 17 18 19 20 16 9PY 0.00006 17 9PZ 0.00000 0.00185 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 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 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00001 24 11D+1 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 26 27 26 11D+2 0.00004 27 11D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000 2 2S 2.00658 1.00329 1.00329 0.00000 3 3S 0.99243 0.49621 0.49621 0.00000 4 4S 0.98208 0.49104 0.49104 0.00000 5 5S 0.01876 0.00938 0.00938 0.00000 6 6PX 2.00044 1.00022 1.00022 0.00000 7 6PY 1.99862 0.99980 0.99882 0.00097 8 6PZ 2.00044 1.00022 1.00022 0.00000 9 7PX 1.14986 0.57493 0.57493 0.00000 10 7PY 0.60538 0.60427 0.00110 0.60317 11 7PZ 1.14986 0.57493 0.57493 0.00000 12 8PX 0.82199 0.41099 0.41099 0.00000 13 8PY 0.39255 0.39247 0.00008 0.39240 14 8PZ 0.82199 0.41099 0.41099 0.00000 15 9PX 0.02771 0.01386 0.01386 0.00000 16 9PY 0.00346 0.00346 0.00000 0.00346 17 9PZ 0.02771 0.01386 0.01386 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00004 0.00002 0.00002 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Cl 17.000000 Atomic-Atomic Spin Densities. 1 1 Cl 1.000000 Mulliken charges and spin densities: 1 2 1 Cl 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.000000 1.000000 Electronic spatial extent (au): = 27.7529 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= -13.2395 YY= -10.8497 ZZ= -13.2395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7966 YY= 1.5932 ZZ= -0.7966 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= -15.5609 YYYY= -10.7069 ZZZZ= -15.5609 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3779 XXZZ= -5.1870 YYZZ= -4.3779 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.094278339258D+03 KE= 4.594619761725D+02 Symmetry AG KE= 3.240735068680D+02 Symmetry B1G KE= 2.037494846314D-37 Symmetry B2G KE=-1.082844209237D-53 Symmetry B3G KE= 2.037494846314D-37 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.587168360356D+01 Symmetry B2U KE= 4.364510209737D+01 Symmetry B3U KE= 4.587168360356D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -104.891230 137.135552 2 (A1G)--O -10.614328 21.791289 3 (T1U)--O -8.099900 20.655150 4 (T1U)--O -8.074432 20.655150 5 (T1U)--O -8.074432 20.615932 6 (A1G)--O -1.133588 3.109912 7 O -0.570891 2.280692 8 O -0.507018 2.280692 9 O -0.507018 2.413238 10 V 0.125139 0.257682 11 V 0.134897 0.285134 12 V 0.135653 0.285134 13 V 0.135653 0.439914 14 V 0.420612 0.764078 15 (T2G)--V 0.430773 0.763231 16 (T2G)--V 0.430773 0.763231 17 V 0.459518 0.761093 18 (T2G)--V 0.459518 0.761093 19 V 0.839237 3.264742 20 V 0.880854 3.330618 21 V 0.880854 3.330618 22 V 1.095241 3.991864 23 V 1.311196 2.415433 24 (T2G)--V 1.323903 2.413582 25 (T2G)--V 1.323903 2.413582 26 V 1.365302 2.415720 27 (T2G)--V 1.365302 2.415720 Total kinetic energy from orbitals= 4.618752137761D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -2.808608 5.617216 -2.808608 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -2.8086 -146.996 -52.452 -49.033 1.0000 0.0000 0.0000 1 Cl(35) Bbb -2.8086 -146.996 -52.452 -49.033 0.0000 0.0000 1.0000 Bcc 5.6172 293.992 104.904 98.065 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 23:27:47 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1(2)\LOOS\03-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\\Version= ES64L-G09RevD.01\HF=-459.4684774\MP2=-459.5929184\MP3=-459.6090126\PUH F=-459.4684774\PMP2-0=-459.5929184\MP4SDQ=-459.6098288\CCSD=-459.60980 92\CCSD(T)=-459.6121738\RMSD=1.540e-09\PG=OH [O(Cl1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:27:47 2019.