Entering Gaussian System, Link 0=g09 Input=ClF.inp Output=ClF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7225.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7226. 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 15:32:04 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F Cl 1 R1 Variables: R1 1.64275 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= 19 35 AtmWgt= 18.9984033 34.9688527 NucSpn= 1 3 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 NMagM= 2.6288670 0.8218740 AtZNuc= 9.0000000 17.0000000 Leave Link 101 at Fri Apr 5 15:32:04 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 9 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.642751 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 9 0 0.000000 0.000000 -1.074106 2 17 0 0.000000 0.000000 0.568645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 Leave Link 202 at Fri Apr 5 15:32:04 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 F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 0.3897000000D+00 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715 0.9863000000D-01 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715 0.8502000000D-01 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715 0.1640000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715 0.4640000000D+00 0.1000000000D+01 Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.074582379967 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.074582379967 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.074582379967 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.074582379967 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.074582379967 0.6080000000D-01 0.1000000000D+01 Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.074582379967 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.074582379967 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.074582379967 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.074582379967 0.4660000000D-01 0.1000000000D+01 Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.074582379967 0.6000000000D+00 0.1000000000D+01 Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.074582379967 0.1960000000D+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 13 beta electrons nuclear repulsion energy 49.2856940974 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 15:32:04 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= 1.45D-02 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 15:32:04 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 15:32:05 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= -558.386819263427 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) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 15:32:05 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=1701840. 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= -558.828197274372 DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -558.828197274372 IErMin= 1 ErrMin= 2.91D-02 ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02 IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.544 Goal= None Shift= 0.000 GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.82D-03 MaxDP=4.82D-02 OVMax= 4.67D-02 Cycle 2 Pass 1 IDiag 1: E= -558.857096313278 Delta-E= -0.028899038906 Rises=F Damp=F DIIS: error= 6.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -558.857096313278 IErMin= 2 ErrMin= 6.36D-03 ErrMax= 6.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.72D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02 Coeff-Com: 0.751D-01 0.925D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.704D-01 0.930D+00 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-2.89D-02 OVMax= 2.30D-02 Cycle 3 Pass 1 IDiag 1: E= -558.859427893064 Delta-E= -0.002331579787 Rises=F Damp=F DIIS: error= 4.65D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -558.859427893064 IErMin= 3 ErrMin= 4.65D-03 ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 3.91D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.65D-02 Coeff-Com: -0.133D-01 0.336D+00 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-01 0.320D+00 0.693D+00 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=8.95D-03 DE=-2.33D-03 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: E= -558.860242468314 Delta-E= -0.000814575250 Rises=F Damp=F DIIS: error= 7.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -558.860242468314 IErMin= 4 ErrMin= 7.34D-04 ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 Coeff-Com: -0.757D-02-0.122D-01 0.107D+00 0.913D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.751D-02-0.122D-01 0.106D+00 0.913D+00 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=1.27D-03 DE=-8.15D-04 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: E= -558.860271783851 Delta-E= -0.000029315537 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -558.860271783851 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.143D-02-0.213D-01-0.433D-01-0.464D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.143D-02-0.213D-01-0.432D-01-0.463D-01 0.111D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=5.14D-04 DE=-2.93D-05 OVMax= 6.78D-04 Cycle 6 Pass 1 IDiag 1: E= -558.860273897545 Delta-E= -0.000002113694 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -558.860273897545 IErMin= 6 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01 Coeff: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.68D-04 DE=-2.11D-06 OVMax= 2.80D-04 Cycle 7 Pass 1 IDiag 1: E= -558.860274166590 Delta-E= -0.000000269045 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -558.860274166590 IErMin= 7 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00 Coeff-Com: 0.127D+01 Coeff: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00 Coeff: 0.127D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=5.47D-05 DE=-2.69D-07 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: E= -558.860274188302 Delta-E= -0.000000021712 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -558.860274188302 IErMin= 8 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 6.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01 Coeff-Com: -0.925D-01 0.114D+01 Coeff: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01 Coeff: -0.925D-01 0.114D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=8.82D-06 DE=-2.17D-08 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: E= -558.860274189064 Delta-E= -0.000000000762 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -558.860274189064 IErMin= 9 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01 Coeff-Com: -0.175D-02-0.217D+00 0.121D+01 Coeff: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01 Coeff: -0.175D-02-0.217D+00 0.121D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=6.02D-07 DE=-7.62D-10 OVMax= 1.74D-06 Cycle 10 Pass 1 IDiag 1: E= -558.860274189073 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -558.860274189073 IErMin=10 ErrMin= 3.33D-08 ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02 Coeff-Com: 0.313D-02 0.190D-01-0.245D+00 0.122D+01 Coeff: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02 Coeff: 0.313D-02 0.190D-01-0.245D+00 0.122D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=1.31D-07 DE=-8.41D-12 OVMax= 1.85D-07 SCF Done: E(ROHF) = -558.860274189 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.586772559949D+02 PE=-1.430470254179D+03 EE= 2.636470298977D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:32:05 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 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 3.22D-06 Largest core mixing into a valence orbital is 2.31D-06 Largest valence mixing into a core orbital is 3.22D-06 Largest core mixing into a valence orbital is 2.31D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 13 NBE= 13 NFC= 1 NFV= 0 NROrb= 49 NOA= 12 NOB= 12 NVA= 37 NVB= 37 Singles contribution to E2= -0.1682957514D-14 Leave Link 801 at Fri Apr 5 15:32:06 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= 33325120 LASXX= 148632 LTotXX= 148632 LenRXX= 148632 LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180 NonZer= 920220 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= 12 LenV= 33325120 LASXX= 148632 LTotXX= 148632 LenRXX= 873180 LTotAB= 97041 MaxLAS= 873180 LenRXY= 97041 NonZer= 920220 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2936301 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1408469571D-01 E2= -0.4908631441D-01 alpha-beta T2 = 0.7908430967D-01 E2= -0.2696409556D+00 beta-beta T2 = 0.1408469571D-01 E2= -0.4908631441D-01 ANorm= 0.1052261232D+01 E2 = -0.3678135844D+00 EUMP2 = -0.55922808777348D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.55886027419D+03 E(PMP2)= -0.55922808777D+03 Leave Link 804 at Fri Apr 5 15:32:07 2019, MaxMem= 33554432 cpu: 1.3 (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= 420 NAB= 144 NAA= 66 NBB= 66. DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. MP4(R+Q)= 0.16088605D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.8771322D-02 conv= 1.00D-05. RLE energy= -0.3613518123 E3= -0.95112825D-02 EROMP3= -0.55923759906D+03 E4(SDQ)= -0.62822166D-02 ROMP4(SDQ)= -0.55924388127D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.36123626 E(Corr)= -559.22151045 NORM(A)= 0.10497521D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.5513979D-01 conv= 1.00D-05. RLE energy= -0.3634608095 DE(Corr)= -0.37024124 E(CORR)= -559.23051543 Delta=-9.00D-03 NORM(A)= 0.10505965D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.5729220D-01 conv= 1.00D-05. RLE energy= -0.3704554202 DE(Corr)= -0.37260779 E(CORR)= -559.23288198 Delta=-2.37D-03 NORM(A)= 0.10538514D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.5626360D-01 conv= 1.00D-05. RLE energy= -0.3849988715 DE(Corr)= -0.37525803 E(CORR)= -559.23553221 Delta=-2.65D-03 NORM(A)= 0.10645989D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.2233227D-02 conv= 1.00D-05. RLE energy= -0.3812126067 DE(Corr)= -0.38384301 E(CORR)= -559.24411720 Delta=-8.58D-03 NORM(A)= 0.10615333D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.1084208D-02 conv= 1.00D-05. RLE energy= -0.3821140131 DE(Corr)= -0.38156496 E(CORR)= -559.24183915 Delta= 2.28D-03 NORM(A)= 0.10623573D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.8377342D-03 conv= 1.00D-05. RLE energy= -0.3821082607 DE(Corr)= -0.38211478 E(CORR)= -559.24238897 Delta=-5.50D-04 NORM(A)= 0.10623666D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.3490263D-04 conv= 1.00D-05. RLE energy= -0.3821097661 DE(Corr)= -0.38211174 E(CORR)= -559.24238593 Delta= 3.04D-06 NORM(A)= 0.10623658D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.2019942D-04 conv= 1.00D-05. RLE energy= -0.3821095560 DE(Corr)= -0.38210779 E(CORR)= -559.24238198 Delta= 3.95D-06 NORM(A)= 0.10623669D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.0484145D-04 conv= 1.00D-05. RLE energy= -0.3821095228 DE(Corr)= -0.38210953 E(CORR)= -559.24238372 Delta=-1.74D-06 NORM(A)= 0.10623669D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.5691932D-05 conv= 1.00D-05. RLE energy= -0.3821096808 DE(Corr)= -0.38210940 E(CORR)= -559.24238359 Delta= 1.30D-07 NORM(A)= 0.10623670D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.3357311D-05 conv= 1.00D-05. RLE energy= -0.3821096458 DE(Corr)= -0.38210963 E(CORR)= -559.24238382 Delta=-2.28D-07 NORM(A)= 0.10623671D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 6.0908188D-06 conv= 1.00D-05. RLE energy= -0.3821096899 DE(Corr)= -0.38210967 E(CORR)= -559.24238386 Delta=-4.55D-08 NORM(A)= 0.10623671D+01 CI/CC converged in 13 iterations to DelEn=-4.55D-08 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05 Largest amplitude= 6.84D-02 Time for triples= 42.31 seconds. T4(CCSD)= -0.11707733D-01 T5(CCSD)= 0.93076459D-03 CCSD(T)= -0.55925316083D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:34:14 2019, MaxMem= 33554432 cpu: 52.2 (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) (PI) (PI) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382 Alpha occ. eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446 Alpha occ. eigenvalues -- -0.69811 -0.49695 -0.49695 Alpha virt. eigenvalues -- 0.03317 0.12324 0.12885 0.12885 0.15614 Alpha virt. eigenvalues -- 0.25901 0.28563 0.28563 0.44258 0.44258 Alpha virt. eigenvalues -- 0.46407 0.52322 0.52322 0.65555 0.86945 Alpha virt. eigenvalues -- 0.86945 0.91464 1.23571 1.30542 1.30542 Alpha virt. eigenvalues -- 1.32318 1.32318 1.37090 1.37149 1.37149 Alpha virt. eigenvalues -- 1.55798 1.55798 1.68083 1.75411 1.75411 Alpha virt. eigenvalues -- 2.16653 2.98740 4.82985 4.82985 4.93815 Alpha virt. eigenvalues -- 4.93815 5.02124 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382 1 1 F 1S 0.00000 0.99716 -0.00002 0.00011 0.00000 2 2S 0.00000 0.01518 0.00037 -0.00017 0.00000 3 3S 0.00006 -0.00510 0.00079 -0.00033 0.00000 4 4S 0.00024 0.00042 0.00424 -0.00027 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00006 7 5PZ 0.00000 0.00106 0.00032 -0.00041 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00003 10 6PZ 0.00005 -0.00177 0.00032 -0.00010 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00003 13 7PZ 0.00012 -0.00002 0.00229 -0.00001 0.00000 14 8D 0 0.00000 -0.00008 0.00005 -0.00027 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 0.00001 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 9D 0 -0.00003 -0.00057 -0.00099 0.00027 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00008 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 Cl 1S 1.00144 -0.00001 -0.27915 -0.00217 0.00000 25 2S -0.00496 -0.00026 1.03738 0.00789 0.00000 26 3S 0.00095 -0.00045 0.03745 -0.00115 0.00000 27 4S -0.00083 0.00192 -0.01659 0.00072 0.00000 28 5S 0.00003 -0.00013 0.00060 0.00012 0.00000 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 6PY 0.00000 0.00000 0.00000 0.00000 1.00002 31 6PZ -0.00006 0.00011 -0.00715 0.99878 0.00000 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 7PY 0.00000 0.00000 0.00000 0.00000 -0.00058 34 7PZ -0.00002 -0.00049 -0.00196 0.00348 0.00000 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00213 37 8PZ 0.00017 -0.00161 0.00342 0.00003 0.00000 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00068 40 9PZ 0.00003 0.00032 0.00049 -0.00017 0.00000 41 10D 0 0.00003 0.00044 0.00108 -0.00076 0.00000 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00048 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.00009 0.00078 -0.00186 0.00052 0.00000 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00027 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446 1 1 F 1S 0.00000 -0.22176 0.06681 0.00000 0.00000 2 2S 0.00000 0.46917 -0.15846 0.00000 0.00000 3 3S 0.00000 0.54763 -0.18296 0.00000 0.00000 4 4S 0.00000 0.06260 -0.00954 0.00000 0.00000 5 5PX 0.00006 0.00000 0.00000 0.62590 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.62590 7 5PZ 0.00000 0.04632 0.16555 0.00000 0.00000 8 6PX -0.00003 0.00000 0.00000 0.41846 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.41846 10 6PZ 0.00000 0.07120 0.10446 0.00000 0.00000 11 7PX 0.00003 0.00000 0.00000 0.03964 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.03964 13 7PZ 0.00000 0.00704 -0.00001 0.00000 0.00000 14 8D 0 0.00000 0.00434 0.00738 0.00000 0.00000 15 8D+1 0.00001 0.00000 0.00000 0.00749 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00749 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 9D 0 0.00000 0.02012 0.01512 0.00000 0.00000 20 9D+1 0.00008 0.00000 0.00000 0.02771 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.02771 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 Cl 1S 0.00000 0.01861 0.08021 0.00000 0.00000 25 2S 0.00000 -0.05901 -0.27980 0.00000 0.00000 26 3S 0.00000 0.11782 0.50192 0.00000 0.00000 27 4S 0.00000 0.03456 0.48198 0.00000 0.00000 28 5S 0.00000 -0.02954 0.00027 0.00000 0.00000 29 6PX 1.00002 0.00000 0.00000 -0.08650 0.00000 30 6PY 0.00000 0.00000 0.00000 0.00000 -0.08650 31 6PZ 0.00000 0.03911 -0.00069 0.00000 0.00000 32 7PX -0.00058 0.00000 0.00000 0.20790 0.00000 33 7PY 0.00000 0.00000 0.00000 0.00000 0.20790 34 7PZ 0.00000 -0.07383 0.00623 0.00000 0.00000 35 8PX 0.00213 0.00000 0.00000 0.10731 0.00000 36 8PY 0.00000 0.00000 0.00000 0.00000 0.10731 37 8PZ 0.00000 0.02991 0.02707 0.00000 0.00000 38 9PX -0.00068 0.00000 0.00000 -0.00415 0.00000 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00415 40 9PZ 0.00000 0.00676 0.00199 0.00000 0.00000 41 10D 0 0.00000 0.02470 0.00398 0.00000 0.00000 42 10D+1 -0.00048 0.00000 0.00000 -0.03130 0.00000 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03130 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 0.00000 -0.02319 -0.01614 0.00000 0.00000 47 11D+1 0.00027 0.00000 0.00000 0.00181 0.00000 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00181 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.69811 -0.49695 -0.49695 0.03317 0.12324 1 1 F 1S 0.02713 0.00000 0.00000 -0.04403 0.01796 2 2S -0.08499 0.00000 0.00000 0.10806 -0.03807 3 3S -0.05417 0.00000 0.00000 0.19861 -0.11622 4 4S 0.04090 0.00000 0.00000 0.71926 -1.39806 5 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10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 8PY 0.43207 37 8PZ 0.00000 0.03314 38 9PX 0.00000 0.00000 0.00223 39 9PY 0.01839 0.00000 0.00000 0.00223 40 9PZ 0.00000 -0.00237 0.00000 0.00000 0.00071 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 10D 0 0.00923 42 10D+1 0.00000 0.00221 43 10D-1 0.00000 0.00000 0.00221 44 10D+2 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.00229 0.00000 0.00000 0.00000 0.00000 47 11D+1 0.00000 0.00014 0.00000 0.00000 0.00000 48 11D-1 0.00000 0.00000 0.00014 0.00000 0.00000 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 11D 0 0.00244 47 11D+1 0.00000 0.00051 48 11D-1 0.00000 0.00000 0.00051 49 11D+2 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99911 0.99956 0.99956 0.00000 2 2S 0.91106 0.45553 0.45553 0.00000 3 3S 1.06921 0.53461 0.53461 0.00000 4 4S 0.06739 0.03369 0.03369 0.00000 5 5PX 1.22794 0.61397 0.61397 0.00000 6 5PY 1.22794 0.61397 0.61397 0.00000 7 5PZ 0.79465 0.39733 0.39733 0.00000 8 6PX 0.72814 0.36407 0.36407 0.00000 9 6PY 0.72814 0.36407 0.36407 0.00000 10 6PZ 0.64444 0.32222 0.32222 0.00000 11 7PX 0.01883 0.00941 0.00941 0.00000 12 7PY 0.01883 0.00941 0.00941 0.00000 13 7PZ 0.00906 0.00453 0.00453 0.00000 14 8D 0 0.00234 0.00117 0.00117 0.00000 15 8D+1 0.00066 0.00033 0.00033 0.00000 16 8D-1 0.00066 0.00033 0.00033 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01692 0.00846 0.00846 0.00000 20 9D+1 0.00703 0.00352 0.00352 0.00000 21 9D-1 0.00703 0.00352 0.00352 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 25 2S 2.00684 1.00342 1.00342 0.00000 26 3S 1.00511 0.50256 0.50256 0.00000 27 4S 0.89834 0.44917 0.44917 0.00000 28 5S 0.01206 0.00603 0.00603 0.00000 29 6PX 2.00061 1.00031 1.00031 0.00000 30 6PY 2.00061 1.00031 1.00031 0.00000 31 6PZ 1.99845 0.99923 0.99923 0.00000 32 7PX 1.20245 0.60122 0.60122 0.00000 33 7PY 1.20245 0.60122 0.60122 0.00000 34 7PZ 0.45896 0.22948 0.22948 0.00000 35 8PX 0.77757 0.38879 0.38879 0.00000 36 8PY 0.77757 0.38879 0.38879 0.00000 37 8PZ 0.09522 0.04761 0.04761 0.00000 38 9PX 0.02183 0.01091 0.01091 0.00000 39 9PY 0.02183 0.01091 0.01091 0.00000 40 9PZ -0.00680 -0.00340 -0.00340 0.00000 41 10D 0 0.03627 0.01813 0.01813 0.00000 42 10D+1 0.01091 0.00546 0.00546 0.00000 43 10D-1 0.01091 0.00546 0.00546 0.00000 44 10D+2 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.01872 -0.00936 -0.00936 0.00000 47 11D+1 0.00403 0.00201 0.00201 0.00000 48 11D-1 0.00403 0.00201 0.00201 0.00000 49 11D+2 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.544630 -0.065258 2 Cl -0.065258 16.585887 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F -0.479371 0.000000 2 Cl 0.479371 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F -0.479371 0.000000 2 Cl 0.479371 0.000000 Electronic spatial extent (au): = 94.8171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1751 Tot= 1.1751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4897 YY= -17.4897 ZZ= -16.2761 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4045 YY= -0.4045 ZZ= 0.8091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3977 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2962 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2962 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.9739 YYYY= -16.9739 ZZZZ= -64.9172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.6580 XXZZ= -15.2854 YYZZ= -15.2854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.928569409744D+01 E-N=-1.430470254168D+03 KE= 5.586772559949D+02 Symmetry A1 KE= 4.535520331930D+02 Symmetry A2 KE= 6.328550192991D-51 Symmetry B1 KE= 5.256261140093D+01 Symmetry B2 KE= 5.256261140093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.943712 137.135810 2 O -26.372675 37.251450 3 O -10.661183 21.787036 4 O -8.129611 20.615650 5 O -8.123819 20.660765 6 O -8.123819 20.660765 7 O -1.643023 3.774572 8 O -1.110679 3.320371 9 O -0.724462 2.982446 10 O -0.724462 2.982446 11 O -0.698115 2.891128 12 O -0.496955 2.638095 13 O -0.496955 2.638095 14 V 0.033168 1.820114 15 V 0.123235 0.380049 16 V 0.128855 0.260989 17 V 0.128855 0.260989 18 V 0.156141 1.382623 19 V 0.259014 0.430243 20 V 0.285625 0.508018 21 V 0.285625 0.508018 22 V 0.442578 0.768566 23 V 0.442578 0.768566 24 V 0.464067 0.961451 25 V 0.523219 0.995354 26 V 0.523219 0.995354 27 V 0.655548 1.977255 28 V 0.869446 3.252212 29 V 0.869446 3.252212 30 V 0.914644 3.020827 31 V 1.235709 2.701977 32 V 1.305420 2.168043 33 V 1.305420 2.168043 34 V 1.323183 2.127212 35 V 1.323183 2.127212 36 V 1.370898 3.387357 37 V 1.371489 1.929773 38 V 1.371489 1.929773 39 V 1.557976 2.706735 40 V 1.557976 2.706735 41 V 1.680830 3.598031 42 V 1.754114 4.207674 43 V 1.754114 4.207674 44 V 2.166529 4.951661 45 V 2.987396 6.490828 46 V 4.829847 6.630122 47 V 4.829847 6.630122 48 V 4.938154 6.772289 49 V 4.938154 6.772289 50 V 5.021240 6.932673 Total kinetic energy from orbitals= 5.586772559949D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 15:34:14 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1F1\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,1\F\Cl,1,1.64275079\\Version=ES64L-G09RevD.01\State=1-SG\HF= -558.8602742\MP2=-559.2280878\MP3=-559.2375991\PUHF=-558.8602742\PMP2- 0=-559.2280878\MP4SDQ=-559.2438813\CCSD=-559.2423839\CCSD(T)=-559.2531 608\RMSD=9.899e-09\PG=C*V [C*(F1Cl1)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 55.2 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:34:14 2019.