Entering Gaussian System, Link 0=g09 Input=ClO.inp Output=ClO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7230.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7231. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:34:15 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl O 1 R Variables: R 1.59263 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 16 AtmWgt= 34.9688527 15.9949146 NucSpn= 3 0 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 0.0000000 AtZNuc= 17.0000000 8.0000000 Leave Link 101 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 (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 8 0 0.000000 0.000000 1.592628 --------------------------------------------------------------------- Stoichiometry ClO(2) Framework group C*V[C*(OCl)] 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 0.509641 2 8 0 0.000000 0.000000 -1.082987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 Leave Link 202 at Fri Apr 5 15:34:15 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: 12 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 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 0.963081677229 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 0.963081677229 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 0.963081677229 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 0.6080000000D-01 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229 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 0.963081677229 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 0.963081677229 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229 0.4660000000D-01 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229 0.6000000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229 0.1960000000D+00 0.1000000000D+01 Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -2.046548564111 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.046548564111 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.046548564111 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111 0.3320000000D+00 0.1000000000D+01 There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 45.1882753343 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 Fri Apr 5 15:34:15 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= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 Leave Link 302 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.0 (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= -533.805698905125 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1 (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=1702078. IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 LenX= 33088585 LenY= 33085228 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.124647486295 DIIS: error= 4.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02 ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01 IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.276 Goal= None Shift= 0.000 GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01 Cycle 2 Pass 1 IDiag 1: E= -534.166984080131 Delta-E= -0.042336593836 Rises=F Damp=T DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: 0.590D-01 0.941D+00 Coeff-En: 0.828D-01 0.917D+00 Coeff: 0.642D-01 0.936D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01 Cycle 3 Pass 1 IDiag 1: E= -534.233251488791 Delta-E= -0.066267408660 Rises=F Damp=F DIIS: error= 8.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233251488791 IErMin= 3 ErrMin= 8.23D-03 ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02 Coeff-Com: -0.770D-01 0.169D+00 0.908D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.707D-01 0.155D+00 0.915D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02 Cycle 4 Pass 1 IDiag 1: E= -534.245721547122 Delta-E= -0.012470058331 Rises=F Damp=F DIIS: error= 7.67D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03 ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02 Cycle 5 Pass 1 IDiag 1: E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02 Cycle 6 Pass 1 IDiag 1: E= -534.256654019694 Delta-E= -0.003304990069 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.256654019694 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03 Cycle 7 Pass 1 IDiag 1: E= -534.257853147336 Delta-E= -0.001199127642 Rises=F Damp=F DIIS: error= 4.78D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01 Coeff-Com: 0.502D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01 Coeff: 0.495D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02 Cycle 8 Pass 1 IDiag 1: E= -534.261469467343 Delta-E= -0.003616320008 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.261469467343 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01 Coeff-Com: 0.328D+01 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01 Coeff: 0.322D+01 0.128D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02 Cycle 9 Pass 1 IDiag 1: E= -534.262674808556 Delta-E= -0.001205341213 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.262674808556 IErMin= 9 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00 Coeff-Com: -0.108D+01-0.205D-01 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00 Coeff: -0.108D+01-0.205D-01 0.109D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03 Cycle 10 Pass 1 IDiag 1: E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -534.262674808556 IErMin=10 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03 Cycle 11 Pass 1 IDiag 1: E= -534.262691407425 Delta-E= -0.000036034513 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.262691407425 IErMin=11 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01 Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01 Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04 Cycle 12 Pass 1 IDiag 1: E= -534.262692584010 Delta-E= -0.000001176585 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04 Cycle 13 Pass 1 IDiag 1: E= -534.262692722941 Delta-E= -0.000000138932 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 Coeff-Com: 0.994D+00 Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 Coeff: 0.994D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05 Cycle 14 Pass 1 IDiag 1: E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 Coeff-Com: -0.190D+00 0.129D+01 Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 Coeff: -0.190D+00 0.129D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05 Cycle 15 Pass 1 IDiag 1: E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07 ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 Coeff-Com: 0.527D-01-0.463D+00 0.139D+01 Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 Coeff: 0.527D-01-0.463D+00 0.139D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06 Cycle 16 Pass 1 IDiag 1: E= -534.262692728142 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.66D-11 OVMax= 1.85D-06 Cycle 17 Pass 1 IDiag 1: E= -534.262692728168 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -534.262692728168 IErMin=17 ErrMin= 6.35D-08 ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.59D-11 OVMax= 2.35D-07 Cycle 18 Pass 1 IDiag 1: E= -534.262692728168 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -534.262692728168 IErMin=18 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05 Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 Coeff-Com: -0.864D-01-0.161D+00 0.124D+01 Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05 Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 Coeff: -0.864D-01-0.161D+00 0.124D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 2.27D-13 OVMax= 2.18D-07 Cycle 19 Pass 1 IDiag 1: E= -534.262692728169 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.74D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.262692728169 IErMin=16 ErrMin= 1.74D-09 ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 Coeff-Com: -0.637D-01-0.885D-01 0.113D+01 Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 Coeff: -0.637D-01-0.885D-01 0.113D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-9.09D-13 OVMax= 1.31D-08 SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles NFock= 19 Conv=0.88D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 15:34:16 2019, MaxMem= 33554432 cpu: 0.5 (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 = 0.5000 = 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 3.17D-06 Largest core mixing into a valence orbital is 2.28D-06 Largest valence mixing into a core orbital is 3.19D-06 Largest core mixing into a valence orbital is 2.29D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 13 NBE= 12 NFC= 1 NFV= 0 NROrb= 49 NOA= 12 NOB= 11 NVA= 37 NVB= 38 Singles contribution to E2= -0.4037697005D-02 Leave Link 801 at Fri Apr 5 15:34:17 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 12 LenV= 33324469 LASXX= 148632 LTotXX= 148632 LenRXX= 148632 LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180 NonZer= 920808 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2987892 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 11 LenV= 33324469 LASXX= 139416 LTotXX= 139416 LenRXX= 800415 LTotAB= 90342 MaxLAS= 800415 LenRXY= 90342 NonZer= 844074 LenScr= 1769472 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2660229 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 11. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1467279949D-01 E2= -0.4700052723D-01 alpha-beta T2 = 0.7599729920D-01 E2= -0.2330684191D+00 beta-beta T2 = 0.1418391884D-01 E2= -0.3829394569D-01 ANorm= 0.1052182253D+01 E2 = -0.3224005890D+00 EUMP2 = -0.53458509331718D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53458509332D+03 Leave Link 804 at Fri Apr 5 15:34:18 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. 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= 1275 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= 386 NAB= 132 NAA= 66 NBB= 55. DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. MP4(R+Q)= 0.24077405D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.6743307D-02 conv= 1.00D-05. RLE energy= -0.3156933015 E3= -0.17279247D-01 EROMP3= -0.53460237256D+03 E4(SDQ)= -0.63971611D-02 ROMP4(SDQ)= -0.53460876972D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31554764 E(Corr)= -534.57824036 NORM(A)= 0.10494788D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 4.1560836D-01 conv= 1.00D-05. RLE energy= -0.3194037294 DE(Corr)= -0.33257931 E(CORR)= -534.59527203 Delta=-1.70D-02 NORM(A)= 0.10508816D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 3.3768971D-01 conv= 1.00D-05. RLE energy= -0.3318555420 DE(Corr)= -0.33490872 E(CORR)= -534.59760144 Delta=-2.33D-03 NORM(A)= 0.10578809D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 2.0474194D-01 conv= 1.00D-05. RLE energy= -0.4886576995 DE(Corr)= -0.33955848 E(CORR)= -534.60225120 Delta=-4.65D-03 NORM(A)= 0.14572741D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 1.7448353D+00 conv= 1.00D-05. RLE energy= -0.3773416527 DE(Corr)= -0.40627122 E(CORR)= -534.66896395 Delta=-6.67D-02 NORM(A)= 0.11398664D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 4.1815056D-01 conv= 1.00D-05. RLE energy= -0.3481448390 DE(Corr)= -0.36380561 E(CORR)= -534.62649834 Delta= 4.25D-02 NORM(A)= 0.10843748D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 3.2131226D-02 conv= 1.00D-05. RLE energy= -0.3495989002 DE(Corr)= -0.34934516 E(CORR)= -534.61203789 Delta= 1.45D-02 NORM(A)= 0.10884724D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 1.0704078D-02 conv= 1.00D-05. RLE energy= -0.3503508004 DE(Corr)= -0.34989583 E(CORR)= -534.61258856 Delta=-5.51D-04 NORM(A)= 0.10916057D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 5.2213189D-03 conv= 1.00D-05. RLE energy= -0.3502583170 DE(Corr)= -0.35028398 E(CORR)= -534.61297671 Delta=-3.88D-04 NORM(A)= 0.10913715D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 2.5225426D-03 conv= 1.00D-05. RLE energy= -0.3501918165 DE(Corr)= -0.35023504 E(CORR)= -534.61292777 Delta= 4.89D-05 NORM(A)= 0.10911914D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 8.5081468D-04 conv= 1.00D-05. RLE energy= -0.3501800720 DE(Corr)= -0.35019859 E(CORR)= -534.61289132 Delta= 3.64D-05 NORM(A)= 0.10910984D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 2.7664109D-04 conv= 1.00D-05. RLE energy= -0.3501838401 DE(Corr)= -0.35018410 E(CORR)= -534.61287683 Delta= 1.45D-05 NORM(A)= 0.10910934D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 1.0689989D-04 conv= 1.00D-05. RLE energy= -0.3501840379 DE(Corr)= -0.35018366 E(CORR)= -534.61287639 Delta= 4.43D-07 NORM(A)= 0.10910970D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 5.8977159D-05 conv= 1.00D-05. RLE energy= -0.3501851904 DE(Corr)= -0.35018469 E(CORR)= -534.61287742 Delta=-1.03D-06 NORM(A)= 0.10910993D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 2.2449878D-05 conv= 1.00D-05. RLE energy= -0.3501850586 DE(Corr)= -0.35018485 E(CORR)= -534.61287758 Delta=-1.57D-07 NORM(A)= 0.10911018D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 1.3101614D-05 conv= 1.00D-05. RLE energy= -0.3501852165 DE(Corr)= -0.35018518 E(CORR)= -534.61287791 Delta=-3.33D-07 NORM(A)= 0.10911024D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 386 NAB= 132 NAA= 66 NBB= 55. Norm of the A-vectors is 5.7116921D-06 conv= 1.00D-05. RLE energy= -0.3501852471 DE(Corr)= -0.35018522 E(CORR)= -534.61287794 Delta=-3.30D-08 NORM(A)= 0.10911029D+01 CI/CC converged in 17 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 5.71D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 11 13 0.214238D+00 Largest amplitude= 2.14D-01 Time for triples= 49.24 seconds. T4(CCSD)= -0.13649523D-01 T5(CCSD)= 0.21687043D-02 CCSD(T)= -0.53462435876D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 62.9 (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) (SG) (PI) (PI) (SG) (SG) (?A) (SG) (?A) (?A) (?A) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI) (SG) (SG) (?E) (?E) (PI) (PI) (?E) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662 Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916 Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553 Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873 Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601 Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282 Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809 Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099 Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301 Alpha virt. eigenvalues -- 3.61353 3.61709 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000 2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000 3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000 4 4S -0.00084 0.00479 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0.00000 0.00000 0.00000 0.00000 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 6PY 0.22260 37 6PZ 0.00000 0.27946 38 7PX 0.00000 0.00000 0.01043 39 7PY 0.00889 0.00000 0.00000 0.00134 40 7PZ 0.00000 0.01179 0.00000 0.00000 0.00164 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D 0 0.00138 42 8D+1 0.00000 0.00048 43 8D-1 0.00000 0.00000 0.00041 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00121 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00053 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00047 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 9D 0 0.00427 47 9D+1 0.00000 0.00230 48 9D-1 0.00000 0.00000 0.00209 49 9D+2 0.00000 0.00000 0.00000 0.00002 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00011 1.00005 1.00005 0.00000 2 2S 2.00684 1.00342 1.00342 0.00000 3 3S 0.98499 0.49250 0.49250 0.00000 4 4S 0.88037 0.44018 0.44018 0.00000 5 5S 0.00688 0.00344 0.00344 0.00000 6 6PX 2.00052 1.00026 1.00026 0.00000 7 6PY 2.00037 1.00020 1.00017 0.00003 8 6PZ 1.99895 0.99947 0.99947 0.00000 9 7PX 1.19256 0.59628 0.59628 0.00000 10 7PY 1.12126 0.58857 0.53269 0.05587 11 7PZ 0.62791 0.31396 0.31396 0.00000 12 8PX 0.77283 0.38641 0.38641 0.00000 13 8PY 0.75391 0.38973 0.36418 0.02556 14 8PZ 0.08828 0.04414 0.04414 0.00000 15 9PX 0.02572 0.01286 0.01286 0.00000 16 9PY 0.02048 0.01033 0.01015 0.00018 17 9PZ -0.01131 -0.00565 -0.00565 0.00000 18 10D 0 0.04436 0.02218 0.02218 0.00000 19 10D+1 0.02125 0.01063 0.01063 0.00000 20 10D-1 0.01028 0.00879 0.00150 0.00729 21 10D+2 0.00001 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.02625 -0.01313 -0.01313 0.00000 24 11D+1 0.00035 0.00018 0.00018 0.00000 25 11D-1 -0.00454 -0.00390 -0.00064 -0.00325 26 11D+2 0.00001 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 1.99929 0.99964 0.99964 0.00000 29 2S 0.89763 0.44881 0.44881 0.00000 30 3S 1.10079 0.55039 0.55039 0.00000 31 4S 0.08517 0.04259 0.04259 0.00000 32 5PX 1.21236 0.60618 0.60618 0.00000 33 5PY 0.67534 0.63634 0.03899 0.59735 34 5PZ 0.72418 0.36209 0.36209 0.00000 35 6PX 0.74184 0.37092 0.37092 0.00000 36 6PY 0.39840 0.35516 0.04324 0.31191 37 6PZ 0.56348 0.28174 0.28174 0.00000 38 7PX 0.01915 0.00958 0.00958 0.00000 39 7PY 0.00479 0.00627 -0.00148 0.00775 40 7PZ 0.00464 0.00232 0.00232 0.00000 41 8D 0 0.00728 0.00364 0.00364 0.00000 42 8D+1 0.00218 0.00109 0.00109 0.00000 43 8D-1 0.00240 0.00119 0.00121 -0.00002 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.01639 0.00819 0.00819 0.00000 47 9D+1 0.01123 0.00561 0.00561 0.00000 48 9D-1 0.01731 0.00732 0.00999 -0.00267 49 9D+2 0.00002 0.00001 0.00001 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.623428 -0.107300 2 O -0.107300 8.591172 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.165061 -0.079385 2 O -0.079385 0.993708 Mulliken charges and spin densities: 1 2 1 Cl 0.483872 0.085677 2 O -0.483872 0.914323 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.483872 0.085677 2 O -0.483872 0.914323 Electronic spatial extent (au): = 88.4723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7174 Tot= 0.7174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3919 YY= -17.1706 ZZ= -17.1594 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8179 YY= 0.4033 ZZ= 0.4146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4258 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7887 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7180 YYYY= -17.0464 ZZZZ= -67.9910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9607 XXZZ= -16.3191 YYZZ= -14.3682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.518827533427D+01 E-N=-1.361869747172D+03 KE= 5.342787919984D+02 Symmetry A1 KE= 4.348142159060D+02 Symmetry A2 KE= 1.408643465783D-36 Symmetry B1 KE= 5.099404575406D+01 Symmetry B2 KE= 4.847053033824D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.916890 137.134924 2 O -20.712517 29.213471 3 O -10.639351 21.783646 4 O -8.107376 20.619868 5 O -8.104756 20.652446 6 O -8.101757 20.657447 7 O -1.475353 2.831849 8 O -1.068027 3.295419 9 O -0.733588 2.238823 10 O -0.666618 2.527931 11 O -0.660671 2.225805 12 O -0.483923 2.600753 13 O -0.459161 2.714029 14 V 0.067114 0.753500 15 V 0.125680 0.394215 16 V 0.128268 0.265988 17 V 0.131380 0.261810 18 V 0.185532 1.892987 19 V 0.214205 0.459113 20 V 0.224132 0.352166 21 V 0.234691 0.385885 22 V 0.391692 0.851367 23 V 0.438730 0.764137 24 V 0.438840 0.763947 25 V 0.518580 1.007200 26 V 0.530981 1.032350 27 V 0.687715 2.140705 28 V 0.866012 2.165743 29 V 0.866156 3.246486 30 V 0.874045 3.215546 31 V 0.981313 1.232120 32 V 0.981687 1.221612 33 V 1.082821 2.801850 34 V 1.108908 1.662526 35 V 1.132199 1.668179 36 V 1.318074 3.013314 37 V 1.347677 2.414611 38 V 1.348085 2.404004 39 V 1.349997 3.035321 40 V 1.357070 3.477622 41 V 1.493651 3.420285 42 V 1.499302 2.983829 43 V 1.530990 3.027262 44 V 1.724233 3.968250 45 V 2.786228 5.555767 46 V 3.460086 4.795409 47 V 3.466768 4.790280 48 V 3.563012 4.929656 49 V 3.613530 4.930069 50 V 3.617089 5.041719 Total kinetic energy from orbitals= 5.369928207070D+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 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.321630 0.565961 -0.244331 2 Atom -1.812450 3.625334 -1.812884 -------------------------------------------------------- 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 -0.3216 -16.833 -6.007 -5.615 1.0000 0.0000 0.0000 1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000 Bcc 0.5660 29.621 10.570 9.881 0.0000 1.0000 0.0000 Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000 2 O(17) Bbb -1.8125 131.148 46.797 43.746 1.0000 0.0000 0.0000 Bcc 3.6253 -262.327 -93.605 -87.503 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1O1(2)\LOOS\05-Ap r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf print\\G2\\0,2\Cl\O,1,1.59262773\\Version=ES64L-G09RevD.01\HF=-534.262 6927\MP2=-534.5850933\MP3=-534.6023726\PUHF=-534.2626927\PMP2-0=-534.5 850933\MP4SDQ=-534.6087697\CCSD=-534.6128779\CCSD(T)=-534.6243588\RMSD =8.812e-10\PG=C*V [C*(O1Cl1)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:36:44 2019.