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/41496/Gau-39894.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39895. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mon Mar 25 23:54:12 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 Mon Mar 25 23:54:12 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 Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 72 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.963081677229 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.963081677229 0.6000000000D+00 0.1000000000D+01 Atom O2 Shell 9 S 7 bf 19 - 19 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 10 S 7 bf 20 - 20 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 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.046548564111 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 12 P 3 bf 22 - 24 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 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -2.046548564111 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.046548564111 0.1185000000D+01 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 104 primitive gaussians, 34 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 Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.76D-02 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.62D-01 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= -533.790109824900 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) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Mon Mar 25 23:54:12 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=1013674. IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 LenX= 33452861 LenY= 33451264 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.103061607427 DIIS: error= 6.82D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.103061607427 IErMin= 1 ErrMin= 6.82D-02 ErrMax= 6.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.320 Goal= None Shift= 0.000 GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.53D-02 MaxDP=2.26D-01 OVMax= 1.84D-01 Cycle 2 Pass 1 IDiag 1: E= -534.154066718645 Delta-E= -0.051005111218 Rises=F Damp=T DIIS: error= 2.74D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.154066718645 IErMin= 2 ErrMin= 2.74D-02 ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 1.54D-01 IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01 Coeff-Com: 0.587D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.426D-01 0.957D+00 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.27D-03 MaxDP=4.68D-02 DE=-5.10D-02 OVMax= 9.11D-02 Cycle 3 Pass 1 IDiag 1: E= -534.225439565424 Delta-E= -0.071372846779 Rises=F Damp=F DIIS: error= 5.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.225439565424 IErMin= 3 ErrMin= 5.39D-03 ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 Coeff-Com: -0.322D-01 0.598D-01 0.972D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.304D-01 0.566D-01 0.974D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.25D-03 MaxDP=5.88D-02 DE=-7.14D-02 OVMax= 6.12D-03 Cycle 4 Pass 1 IDiag 1: E= -534.237084472512 Delta-E= -0.011644907088 Rises=F Damp=F DIIS: error= 9.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.237084472512 IErMin= 3 ErrMin= 5.39D-03 ErrMax= 9.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 6.92D-04 IDIUse=3 WtCom= 9.10D-02 WtEn= 9.09D-01 Coeff-Com: 0.104D+00-0.206D+00 0.267D+00 0.835D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.945D-02-0.188D-01 0.243D-01 0.985D+00 Gap= 0.315 Goal= None Shift= 0.000 RMSDP=2.59D-03 MaxDP=2.79D-02 DE=-1.16D-02 OVMax= 3.19D-02 Cycle 5 Pass 1 IDiag 1: E= -534.244705623795 Delta-E= -0.007621151284 Rises=F Damp=F DIIS: error= 2.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.244705623795 IErMin= 5 ErrMin= 2.51D-03 ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.92D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.558D-02-0.831D-02 0.194D+00 0.191D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.544D-02-0.811D-02 0.189D+00 0.186D+00 0.627D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=2.06D-02 DE=-7.62D-03 OVMax= 5.37D-03 Cycle 6 Pass 1 IDiag 1: E= -534.246534605446 Delta-E= -0.001828981651 Rises=F Damp=F DIIS: error= 6.58D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.246534605446 IErMin= 5 ErrMin= 2.51D-03 ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.341D-02-0.134D-02 0.280D+00-0.372D+00 0.284D+00 0.805D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.332D-02-0.131D-02 0.273D+00-0.362D+00 0.277D+00 0.810D+00 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=9.25D-04 MaxDP=1.13D-02 DE=-1.83D-03 OVMax= 1.06D-02 Cycle 7 Pass 1 IDiag 1: E= -534.248610589334 Delta-E= -0.002075983887 Rises=F Damp=F DIIS: error= 4.73D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.248610589334 IErMin= 5 ErrMin= 2.51D-03 ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: -0.206D-01 0.430D-01 0.715D-02 0.154D-01 0.497D-01-0.328D+01 Coeff-Com: 0.418D+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: -0.201D-01 0.419D-01 0.697D-02 0.150D-01 0.485D-01-0.320D+01 Coeff: 0.410D+01 Gap= 0.316 Goal= None Shift= 0.000 RMSDP=2.79D-03 MaxDP=3.15D-02 DE=-2.08D-03 OVMax= 3.23D-02 Cycle 8 Pass 1 IDiag 1: E= -534.251073311607 Delta-E= -0.002462722274 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.251073311607 IErMin= 8 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.195D-01 0.387D-01-0.354D-01 0.152D+00 0.150D+00-0.678D+00 Coeff-Com: 0.454D+00 0.938D+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 0.100D+01 Coeff: -0.193D-01 0.383D-01-0.350D-01 0.151D+00 0.148D+00-0.671D+00 Coeff: 0.449D+00 0.939D+00 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=6.86D-03 DE=-2.46D-03 OVMax= 1.87D-03 Cycle 9 Pass 1 IDiag 1: E= -534.251115851366 Delta-E= -0.000042539759 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.251115851366 IErMin= 9 ErrMin= 3.84D-04 ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.921D-02 0.186D-01-0.185D-01-0.226D-01 0.321D-01-0.841D-01 Coeff-Com: 0.890D-01 0.127D+00 0.867D+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 0.100D+01 Coeff: -0.918D-02 0.186D-01-0.184D-01-0.225D-01 0.320D-01-0.837D-01 Coeff: 0.887D-01 0.127D+00 0.868D+00 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.27D-03 DE=-4.25D-05 OVMax= 1.28D-03 Cycle 10 Pass 1 IDiag 1: E= -534.251121042586 Delta-E= -0.000005191219 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.251121042586 IErMin= 9 ErrMin= 3.84D-04 ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 3.42D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.284D-02 0.585D-02-0.199D-02-0.163D-01 0.629D-02-0.720D-01 Coeff-Com: 0.121D+00-0.299D+00 0.209D-01 0.124D+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 0.100D+01 Coeff: -0.283D-02 0.583D-02-0.198D-02-0.162D-01 0.627D-02-0.717D-01 Coeff: 0.120D+00-0.298D+00 0.208D-01 0.124D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=6.13D-05 MaxDP=8.17D-04 DE=-5.19D-06 OVMax= 4.31D-04 Cycle 11 Pass 1 IDiag 1: E= -534.251125258515 Delta-E= -0.000004215929 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.251125258515 IErMin=11 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.61D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.805D-03 0.160D-02-0.341D-02 0.159D-02 0.655D-02-0.373D-01 Coeff-Com: 0.373D-01 0.266D-01 0.806D-01-0.543D+00 0.143D+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: -0.804D-03 0.159D-02-0.340D-02 0.158D-02 0.654D-02-0.373D-01 Coeff: 0.373D-01 0.266D-01 0.805D-01-0.542D+00 0.143D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.67D-04 DE=-4.22D-06 OVMax= 1.38D-04 Cycle 12 Pass 1 IDiag 1: E= -534.251125724192 Delta-E= -0.000000465678 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.251125724192 IErMin=12 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 Coeff-Com: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 Coeff: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 Coeff: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.17D-04 DE=-4.66D-07 OVMax= 1.61D-04 Cycle 13 Pass 1 IDiag 1: E= -534.251125842075 Delta-E= -0.000000117883 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.251125842075 IErMin=13 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 Coeff-Com: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 Coeff-Com: 0.115D+01 Coeff: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 Coeff: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 Coeff: 0.115D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=6.50D-06 DE=-1.18D-07 OVMax= 7.08D-06 Cycle 14 Pass 1 IDiag 1: E= -534.251125842156 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 9.53D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -534.251125842156 IErMin=14 ErrMin= 9.53D-07 ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 Coeff-Com: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 Coeff-Com: 0.585D-02 0.106D+01 Coeff: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 Coeff: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 Coeff: 0.585D-02 0.106D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=5.03D-06 DE=-8.03D-11 OVMax= 3.49D-06 Cycle 15 Pass 1 IDiag 1: E= -534.251125842200 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -534.251125842200 IErMin=15 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 Coeff-Com: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 Coeff-Com: -0.424D-01-0.159D+00 0.119D+01 Coeff: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 Coeff: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 Coeff: -0.424D-01-0.159D+00 0.119D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=7.43D-07 DE=-4.46D-11 OVMax= 6.85D-07 Cycle 16 Pass 1 IDiag 1: E= -534.251125842201 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.251125842201 IErMin=16 ErrMin= 1.46D-08 ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 7.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 Coeff-Com: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 Coeff-Com: -0.156D-01-0.111D+00 0.112D+01 Coeff: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 Coeff: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 Coeff: -0.156D-01-0.111D+00 0.112D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=9.85D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 5.28D-08 SCF Done: E(ROHF) = -534.251125842 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.9997 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.344313237066D+02 PE=-1.362187797608D+03 EE= 2.483170727246D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 (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= 1.62D-01 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 2.81D-04 Largest core mixing into a valence orbital is 1.59D-04 Largest valence mixing into a core orbital is 2.84D-04 Largest core mixing into a valence orbital is 1.57D-04 Range of M.O.s used for correlation: 7 32 NBasis= 32 NAE= 13 NBE= 12 NFC= 6 NFV= 0 NROrb= 26 NOA= 7 NOB= 6 NVA= 19 NVB= 20 Singles contribution to E2= -0.3613427082D-02 Leave Link 801 at Mon Mar 25 23:54:13 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= 7 LenV= 33357810 LASXX= 12179 LTotXX= 12179 LenRXX= 12179 LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 NonZer= 116480 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 841365 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 6 LenV= 33357810 LASXX= 10883 LTotXX= 10883 LenRXX= 92820 LTotAB= 7184 MaxLAS= 92820 LenRXY= 7184 NonZer= 99840 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 820900 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1220271984D-01 E2= -0.4160608893D-01 alpha-beta T2 = 0.6603624823D-01 E2= -0.2096434004D+00 beta-beta T2 = 0.1196051304D-01 E2= -0.3369839729D-01 ANorm= 0.1044899912D+01 E2 = -0.2885613137D+00 EUMP2 = -0.53453968715588D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53453968716D+03 Leave Link 804 at Mon Mar 25 23:54:14 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. 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= 528 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= 120 NAB= 42 NAA= 21 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. MP4(R+Q)= 0.23222555D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.7510915D-02 conv= 1.00D-05. RLE energy= -0.2834206738 E3= -0.18007718D-01 EROMP3= -0.53455769487D+03 E4(SDQ)= -0.56101922D-02 ROMP4(SDQ)= -0.53456330507D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28332509 E(Corr)= -534.53445094 NORM(A)= 0.10429616D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.5449917D-01 conv= 1.00D-05. RLE energy= -0.2870293512 DE(Corr)= -0.30104105 E(CORR)= -534.55216689 Delta=-1.77D-02 NORM(A)= 0.10441872D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.9534834D-01 conv= 1.00D-05. RLE energy= -0.2978118990 DE(Corr)= -0.30283188 E(CORR)= -534.55395772 Delta=-1.79D-03 NORM(A)= 0.10494910D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.8672491D-01 conv= 1.00D-05. RLE energy= -0.4276955355 DE(Corr)= -0.30651163 E(CORR)= -534.55763747 Delta=-3.68D-03 NORM(A)= 0.13209811D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.3144855D+00 conv= 1.00D-05. RLE energy= -0.3408835237 DE(Corr)= -0.35749057 E(CORR)= -534.60861641 Delta=-5.10D-02 NORM(A)= 0.11130001D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.3358145D-01 conv= 1.00D-05. RLE energy= -0.3141170479 DE(Corr)= -0.32619629 E(CORR)= -534.57732214 Delta= 3.13D-02 NORM(A)= 0.10708714D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.7637593D-02 conv= 1.00D-05. RLE energy= -0.3151593136 DE(Corr)= -0.31479136 E(CORR)= -534.56591720 Delta= 1.14D-02 NORM(A)= 0.10739640D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 5.8033253D-03 conv= 1.00D-05. RLE energy= -0.3153817018 DE(Corr)= -0.31523645 E(CORR)= -534.56636229 Delta=-4.45D-04 NORM(A)= 0.10750178D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.5637718D-03 conv= 1.00D-05. RLE energy= -0.3153362637 DE(Corr)= -0.31536607 E(CORR)= -534.56649192 Delta=-1.30D-04 NORM(A)= 0.10748801D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.2232164D-03 conv= 1.00D-05. RLE energy= -0.3153181069 DE(Corr)= -0.31532993 E(CORR)= -534.56645577 Delta= 3.61D-05 NORM(A)= 0.10748408D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.8842300D-04 conv= 1.00D-05. RLE energy= -0.3153153476 DE(Corr)= -0.31531957 E(CORR)= -534.56644542 Delta= 1.04D-05 NORM(A)= 0.10748140D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.3797177D-04 conv= 1.00D-05. RLE energy= -0.3153177149 DE(Corr)= -0.31531638 E(CORR)= -534.56644223 Delta= 3.19D-06 NORM(A)= 0.10748175D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 5.7651571D-05 conv= 1.00D-05. RLE energy= -0.3153169546 DE(Corr)= -0.31531690 E(CORR)= -534.56644274 Delta=-5.13D-07 NORM(A)= 0.10748201D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.4115134D-05 conv= 1.00D-05. RLE energy= -0.3153175064 DE(Corr)= -0.31531735 E(CORR)= -534.56644319 Delta=-4.54D-07 NORM(A)= 0.10748206D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.1009670D-05 conv= 1.00D-05. RLE energy= -0.3153171577 DE(Corr)= -0.31531725 E(CORR)= -534.56644309 Delta= 1.05D-07 NORM(A)= 0.10748203D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.2885636D-06 conv= 1.00D-05. RLE energy= -0.3153171902 DE(Corr)= -0.31531723 E(CORR)= -534.56644307 Delta= 1.85D-08 NORM(A)= 0.10748200D+01 CI/CC converged in 16 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 11 13 0.187557D+00 Largest amplitude= 1.88D-01 Time for triples= 6.69 seconds. T4(CCSD)= -0.92536857D-02 T5(CCSD)= 0.15894321D-02 CCSD(T)= -0.53457410732D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:54:40 2019, MaxMem= 33554432 cpu: 11.5 (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) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 Alpha occ. eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135 Alpha occ. eigenvalues -- -0.65262 -0.47991 -0.45529 Alpha virt. eigenvalues -- 0.13616 0.69619 0.71681 0.72444 0.78175 Alpha virt. eigenvalues -- 0.88559 0.90825 0.92895 0.92895 1.07944 Alpha virt. eigenvalues -- 1.19011 1.23528 1.37252 1.84737 2.81910 Alpha virt. eigenvalues -- 2.82062 2.90506 2.96230 3.38669 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 1 1 Cl 1S 1.00143 -0.00001 -0.27927 -0.00205 0.00000 2 2S -0.00499 -0.00015 1.03639 0.00753 0.00000 3 3S 0.00077 -0.00031 0.03454 -0.00101 0.00000 4 4S -0.00044 0.00178 -0.00939 0.00024 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99974 7 5PZ -0.00006 0.00004 -0.00674 0.99888 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00040 10 6PZ 0.00001 -0.00035 -0.00129 0.00305 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00143 13 7PZ 0.00003 -0.00120 0.00061 0.00056 0.00000 14 8D 0 0.00000 0.00026 0.00047 -0.00060 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00038 17 8D+2 0.00000 -0.00001 -0.00002 0.00003 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.99730 -0.00002 0.00016 0.00000 20 2S -0.00001 0.01484 0.00012 -0.00036 0.00000 21 3S 0.00006 -0.00460 0.00052 0.00017 0.00000 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 24 4PZ -0.00001 0.00148 0.00009 -0.00051 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 27 5PZ 0.00000 -0.00166 -0.00047 0.00003 0.00000 28 6D 0 -0.00003 -0.00024 -0.00070 -0.00021 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00000 0.00000 0.00000 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7PY -0.11467 0.00000 0.00000 0.28419 0.00000 13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524 14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955 15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000 16 8D-1 0.00687 0.00000 0.00000 -0.01773 0.00000 17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932 20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864 21 3S 0.00000 0.00237 0.00000 0.00000 0.00599 22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000 23 4PY -0.03854 0.00000 0.00000 0.09444 0.00000 24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084 25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000 26 5PY -0.02314 0.00000 0.00000 0.05611 0.00000 27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638 28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427 29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000 30 6D-1 -0.00468 0.00000 0.00000 0.01164 0.00000 31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.24147 12 7PY 0.00000 0.20153 13 7PZ 0.00000 0.00000 0.03399 14 8D 0 0.00000 0.00000 -0.01431 0.00759 15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302 16 8D-1 0.00000 -0.01257 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000 20 2S 0.00000 0.00000 0.00627 0.01231 0.00000 21 3S 0.00000 0.00000 0.01651 0.00851 0.00000 22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689 23 4PY 0.00000 0.06697 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000 25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667 26 5PY 0.00000 0.03979 0.00000 0.00000 0.00000 27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000 28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000 29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109 30 6D-1 0.00000 0.00825 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00078 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00011 0.00000 1.04663 20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042 21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY -0.00418 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY -0.00248 0.00000 0.00000 0.00000 0.00000 27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924 28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 -0.00051 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.34433 22 4PX 0.00000 0.45117 23 4PY 0.00000 0.00000 0.02226 24 4PZ -0.08608 0.00000 0.00000 0.23579 25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884 26 5PY 0.00000 0.00000 0.01322 0.00000 0.00000 27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000 28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000 29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895 30 6D-1 0.00000 0.00000 0.00274 0.00000 0.00000 31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 5PY 0.00786 27 5PZ 0.00000 0.10728 28 6D 0 0.00000 0.01044 0.00119 29 6D+1 0.00000 0.00000 0.00000 0.00053 30 6D-1 0.00163 0.00000 0.00000 0.00000 0.00034 31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 6D+2 0.00000 32 6D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.17591 2 2S -0.17669 2.32993 3 3S -0.00363 -0.03948 0.53530 4 4S 0.00452 -0.10990 0.47783 0.67396 5 5PX 0.00000 0.00000 0.00000 0.00000 2.15075 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12730 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02380 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00000 0.00004 0.00070 0.00000 20 2S 0.00000 0.00001 -0.00140 -0.00872 0.00000 21 3S -0.00005 0.00141 -0.01588 -0.03354 0.00000 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.00000 -0.00007 0.00668 -0.00814 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00077 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 5PZ 0.00004 -0.00005 0.00958 -0.04086 0.00000 28 6D 0 0.00000 -0.00003 0.00115 0.00009 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.14051 7 5PZ 0.00000 2.07555 8 6PX 0.00000 0.00000 0.92577 9 6PY -0.11795 0.00000 0.00000 0.85327 10 6PZ 0.00000 -0.06200 0.00000 0.00000 0.44474 11 7PX 0.00000 0.00000 0.41258 0.00000 0.00000 12 7PY -0.02215 0.00000 0.00000 0.38082 0.00000 13 7PZ 0.00000 -0.00632 0.00000 0.00000 0.10560 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 20 2S 0.00000 -0.00005 0.00000 0.00000 0.00399 21 3S 0.00000 -0.00012 0.00000 0.00000 -0.00290 22 4PX 0.00000 0.00000 -0.00228 0.00000 0.00000 23 4PY -0.00001 0.00000 0.00000 0.00086 0.00000 24 4PZ 0.00000 -0.00090 0.00000 0.00000 0.05890 25 5PX 0.00000 0.00000 -0.02009 0.00000 0.00000 26 5PY -0.00010 0.00000 0.00000 0.00139 0.00000 27 5PZ 0.00000 -0.00709 0.00000 0.00000 0.10733 28 6D 0 0.00000 -0.00012 0.00000 0.00000 0.00426 29 6D+1 0.00000 0.00000 0.00075 0.00000 0.00000 30 6D-1 -0.00001 0.00000 0.00000 0.00107 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.48294 12 7PY 0.00000 0.44476 13 7PZ 0.00000 0.00000 0.06799 14 8D 0 0.00000 0.00000 0.00000 0.01518 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00000 0.00049 -0.00023 0.00000 20 2S 0.00000 0.00000 -0.00440 0.00403 0.00000 21 3S 0.00000 0.00000 -0.01865 0.00356 0.00000 22 4PX -0.01079 0.00000 0.00000 0.00000 0.00502 23 4PY 0.00000 -0.00040 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.02222 0.01496 0.00000 25 5PX -0.04848 0.00000 0.00000 0.00000 0.01176 26 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.03506 0.00921 0.00000 28 6D 0 0.00000 0.00000 0.00025 0.00108 0.00000 29 6D+1 0.00061 0.00000 0.00000 0.00000 0.00030 30 6D-1 0.00000 0.00099 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00328 17 8D+2 0.00000 0.00001 18 8D-2 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00000 0.00000 2.09327 20 2S 0.00000 0.00000 0.00000 -0.04471 0.50084 21 3S 0.00000 0.00000 0.00000 -0.05025 0.45997 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00247 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY 0.00523 0.00000 0.00000 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00023 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.68866 22 4PX 0.00000 0.90234 23 4PY 0.00000 0.00000 0.50456 24 4PZ 0.00000 0.00000 0.00000 0.47157 25 5PX 0.00000 0.32765 0.00000 0.00000 0.47768 26 5PY 0.00000 0.00000 0.16770 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.15851 0.00000 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 5PY 0.22205 27 5PZ 0.00000 0.21456 28 6D 0 0.00000 0.00000 0.00239 29 6D+1 0.00000 0.00000 0.00000 0.00106 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00091 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 6D+2 0.00000 32 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 2 2S 2.00512 1.00256 1.00256 0.00000 3 3S 0.97016 0.48508 0.48508 0.00000 4 4S 0.95593 0.47797 0.47797 0.00000 5 5PX 2.00043 1.00021 1.00021 0.00000 6 5PY 2.00029 1.00016 1.00013 0.00003 7 5PZ 1.99895 0.99948 0.99948 0.00000 8 6PX 1.18943 0.59471 0.59471 0.00000 9 6PY 1.11945 0.58648 0.53297 0.05351 10 6PZ 0.65972 0.32986 0.32986 0.00000 11 7PX 0.81307 0.40653 0.40653 0.00000 12 7PY 0.79922 0.41096 0.38826 0.02270 13 7PZ 0.20224 0.10112 0.10112 0.00000 14 8D 0 0.04781 0.02391 0.02391 0.00000 15 8D+1 0.02312 0.01156 0.01156 0.00000 16 8D-1 0.01121 0.00953 0.00169 0.00784 17 8D+2 0.00001 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 1.99911 0.99955 0.99955 0.00000 20 2S 0.90956 0.45478 0.45478 0.00000 21 3S 1.03220 0.51610 0.51610 0.00000 22 4PX 1.22195 0.61098 0.61098 0.00000 23 4PY 0.67519 0.63779 0.03740 0.60040 24 4PZ 0.72373 0.36186 0.36186 0.00000 25 5PX 0.74929 0.37465 0.37465 0.00000 26 5PY 0.39146 0.35355 0.03792 0.31563 27 5PZ 0.48629 0.24315 0.24315 0.00000 28 6D 0 0.00907 0.00453 0.00453 0.00000 29 6D+1 0.00271 0.00136 0.00136 0.00000 30 6D-1 0.00318 0.00154 0.00164 -0.00010 31 6D+2 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.710100 0.086146 2 O 0.086146 8.117607 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.143648 -0.059574 2 O -0.059574 0.975500 Mulliken charges and spin densities: 1 2 1 Cl 0.203753 0.084074 2 O -0.203753 0.915926 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.203753 0.084074 2 O -0.203753 0.915926 Electronic spatial extent (au): = 88.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9067 Tot= 0.9067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1000 YY= -16.9837 ZZ= -17.0067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7365 YY= 0.3798 ZZ= 0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2811 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5361 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3269 YYYY= -16.1029 ZZZZ= -66.3844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5716 XXZZ= -15.3026 YYZZ= -13.7434 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.518827533427D+01 E-N=-1.362187797294D+03 KE= 5.344313237066D+02 Symmetry A1 KE= 4.349216187691D+02 Symmetry A2 KE= 8.584306791405D-37 Symmetry B1 KE= 5.103778496374D+01 Symmetry B2 KE= 4.847191997372D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.906043 137.133498 2 O -20.698704 29.214742 3 O -10.630936 21.792617 4 O -8.099117 20.619104 5 O -8.095816 20.650249 6 O -8.092931 20.655004 7 O -1.469581 2.833835 8 O -1.063521 3.299778 9 O -0.727155 2.244931 10 O -0.661346 2.567236 11 O -0.652625 2.227131 12 O -0.479910 2.618958 13 O -0.455293 2.717158 14 V 0.136161 2.446514 15 V 0.696193 3.590506 16 V 0.716813 3.050260 17 V 0.724439 3.039664 18 V 0.781748 3.488142 19 V 0.885589 2.528913 20 V 0.908254 2.535133 21 V 0.928947 2.098852 22 V 0.928954 2.098988 23 V 1.079442 2.838844 24 V 1.190107 3.160547 25 V 1.235280 3.240646 26 V 1.372516 3.952213 27 V 1.847366 3.864677 28 V 2.819099 4.152602 29 V 2.820616 4.151819 30 V 2.905062 4.312056 31 V 2.962302 4.311978 32 V 3.386694 5.237974 Total kinetic energy from orbitals= 5.371484821144D+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 -0.309950 0.541884 -0.231935 2 Atom -1.820725 3.641303 -1.820578 -------------------------------------------------------- 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 -0.3099 -16.222 -5.788 -5.411 1.0000 0.0000 0.0000 1 Cl(35) Bbb -0.2319 -12.139 -4.331 -4.049 0.0000 0.0000 1.0000 Bcc 0.5419 28.361 10.120 9.460 0.0000 1.0000 0.0000 Baa -1.8207 131.746 47.010 43.946 1.0000 0.0000 0.0000 2 O(17) Bbb -1.8206 131.736 47.007 43.942 0.0000 0.0000 1.0000 Bcc 3.6413 -263.482 -94.017 -87.888 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:54:41 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\CC-pVDZ\Cl1O1(2)\LOOS\25-Mar-201 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\ \Version=ES64L-G09RevD.01\HF=-534.2511258\MP2=-534.5396872\MP3=-534.55 76949\PUHF=-534.2511258\PMP2-0=-534.5396872\MP4SDQ=-534.5633051\CCSD=- 534.5664431\CCSD(T)=-534.5741073\RMSD=9.848e-09\PG=C*V [C*(O1Cl1)]\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:54:41 2019.