Entering Gaussian System, Link 0=g09 Input=LiF.inp Output=LiF.out AtFile(1): Li.gbs AtFile(1): F.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35842.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35843. 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 9-Apr-2019 ****************************************** ---------------------------------------------- #p ROCCSD(T,Window=(2,0)) GEN pop=full gfprint ---------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=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=91,37=2/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:35:53 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li F 1 LiF Variables: LiF 1.5636 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= 7 19 AtmWgt= 7.0160045 18.9984033 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 AtZNuc= 3.0000000 9.0000000 Leave Link 101 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.563596 --------------------------------------------------------------------- Stoichiometry FLi Framework group C*V[C*(LiF)] 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 3 0 0.000000 0.000000 -1.172697 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 Leave Link 202 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 9 1.00 Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 S 9 1.00 Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 S 1 1.00 Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 P 1 1.00 Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 2 S 8 1.00 Exponent= 1.9500000000D+04 Coefficients= 5.0700000000D-04 Exponent= 2.9230000000D+03 Coefficients= 3.9230000000D-03 Exponent= 6.6450000000D+02 Coefficients= 2.0200000000D-02 Exponent= 1.8750000000D+02 Coefficients= 7.9010000000D-02 Exponent= 6.0620000000D+01 Coefficients= 2.3043900000D-01 Exponent= 2.1420000000D+01 Coefficients= 4.3287200000D-01 Exponent= 7.9500000000D+00 Coefficients= 3.4996400000D-01 Exponent= 8.8150000000D-01 Coefficients= -7.8920000000D-03 S 8 1.00 Exponent= 1.9500000000D+04 Coefficients= -1.1700000000D-04 Exponent= 2.9230000000D+03 Coefficients= -9.1200000000D-04 Exponent= 6.6450000000D+02 Coefficients= -4.7170000000D-03 Exponent= 1.8750000000D+02 Coefficients= -1.9086000000D-02 Exponent= 6.0620000000D+01 Coefficients= -5.9655000000D-02 Exponent= 2.1420000000D+01 Coefficients= -1.4001000000D-01 Exponent= 7.9500000000D+00 Coefficients= -1.7678200000D-01 Exponent= 8.8150000000D-01 Coefficients= 6.0504300000D-01 S 1 1.00 Exponent= 2.2570000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.0410000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 4.3880000000D+01 Coefficients= 1.6665000000D-02 Exponent= 9.9260000000D+00 Coefficients= 1.0447200000D-01 Exponent= 2.9300000000D+00 Coefficients= 3.1726000000D-01 P 1 1.00 Exponent= 9.1320000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.6720000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 3.1070000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 8.5500000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.9170000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 59 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 0.5988000000D+04 0.1746665620D-03 0.8989000000D+03 0.1348687098D-02 0.2059000000D+03 0.6961571010D-02 0.5924000000D+02 0.2742024687D-01 0.1987000000D+02 0.8698793269D-01 0.7406000000D+01 0.2118377189D+00 0.2930000000D+01 0.3948138846D+00 0.1189000000D+01 0.4034615581D+00 Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 0.2059000000D+03 0.6657355503D-04 0.5924000000D+02 -0.3177819442D-03 0.1987000000D+02 -0.8127802512D-03 0.7406000000D+01 -0.1693763873D-01 0.2930000000D+01 -0.5309571794D-01 0.1189000000D+01 -0.3079847608D+00 0.4798000000D+00 -0.6765232842D+00 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.216075670803 0.1974000000D+01 0.1000000000D+01 Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.216075670803 0.6830000000D+00 0.1000000000D+01 Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 -2.216075670803 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -2.216075670803 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -2.216075670803 0.7320000000D+01 0.1000000000D+01 Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -2.216075670803 0.1875000000D+01 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -2.216075670803 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -2.216075670803 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.216075670803 0.4912000000D+01 0.1000000000D+01 Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 -2.216075670803 0.1829000000D+00 0.1000000000D+01 Atom F2 Shell 16 S 7 bf 44 - 44 0.000000000000 0.000000000000 0.738691890268 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 Atom F2 Shell 17 S 6 bf 45 - 45 0.000000000000 0.000000000000 0.738691890268 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 Atom F2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 0.738691890268 0.2257000000D+01 0.1000000000D+01 Atom F2 Shell 19 S 1 bf 47 - 47 0.000000000000 0.000000000000 0.738691890268 0.3041000000D+00 0.1000000000D+01 Atom F2 Shell 20 P 3 bf 48 - 50 0.000000000000 0.000000000000 0.738691890268 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F2 Shell 21 P 1 bf 51 - 53 0.000000000000 0.000000000000 0.738691890268 0.9132000000D+00 0.1000000000D+01 Atom F2 Shell 22 P 1 bf 54 - 56 0.000000000000 0.000000000000 0.738691890268 0.2672000000D+00 0.1000000000D+01 Atom F2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 0.738691890268 0.3107000000D+01 0.1000000000D+01 Atom F2 Shell 24 D 1 bf 62 - 66 0.000000000000 0.000000000000 0.738691890268 0.8550000000D+00 0.1000000000D+01 Atom F2 Shell 25 F 1 bf 67 - 73 0.000000000000 0.000000000000 0.738691890268 0.1917000000D+01 0.1000000000D+01 There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 73 basis functions, 120 primitive gaussians, 84 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 9.1377746107 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 Tue Apr 9 11:35:54 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= 73 RedAO= T EigKep= 1.83D-03 NBF= 32 7 17 17 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17 Leave Link 302 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -107.019470309116 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Apr 9 11:35:54 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5669139. IVT= 40915 IEndB= 40915 NGot= 33554432 MDV= 31617509 LenX= 31617509 LenY= 31610012 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -106.894533959281 DIIS: error= 5.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -106.894533959281 IErMin= 1 ErrMin= 5.60D-02 ErrMax= 5.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.321 Goal= None Shift= 0.000 GapD= 0.321 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.38D-03 MaxDP=5.34D-02 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: E= -106.939984854070 Delta-E= -0.045450894790 Rises=F Damp=T DIIS: error= 2.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -106.939984854070 IErMin= 2 ErrMin= 2.63D-02 ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 2.16D-01 IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 Coeff-Com: -0.274D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.202D+00 0.120D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=3.25D-02 DE=-4.55D-02 OVMax= 5.88D-02 Cycle 3 Pass 1 IDiag 1: E= -106.980721120055 Delta-E= -0.040736265985 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -106.980721120055 IErMin= 3 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 2.87D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: -0.567D-01 0.601D-01 0.997D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.550D-01 0.582D-01 0.997D+00 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=6.20D-03 DE=-4.07D-02 OVMax= 4.29D-03 Cycle 4 Pass 1 IDiag 1: E= -106.980958572501 Delta-E= -0.000237452445 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -106.980958572501 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.126D-01-0.185D-01-0.167D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.126D-01-0.184D-01-0.167D+00 0.117D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=8.48D-04 DE=-2.37D-04 OVMax= 9.51D-04 Cycle 5 Pass 1 IDiag 1: E= -106.980961555174 Delta-E= -0.000002982673 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -106.980961555174 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03-0.840D-03-0.882D-02-0.874D-01 0.110D+01 Coeff: 0.775D-03-0.840D-03-0.882D-02-0.874D-01 0.110D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=9.45D-05 DE=-2.98D-06 OVMax= 2.94D-04 Cycle 6 Pass 1 IDiag 1: E= -106.980961736956 Delta-E= -0.000000181782 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -106.980961736956 IErMin= 6 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-03 0.872D-03 0.880D-02-0.352D-01-0.284D+00 0.131D+01 Coeff: -0.634D-03 0.872D-03 0.880D-02-0.352D-01-0.284D+00 0.131D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=3.85D-05 DE=-1.82D-07 OVMax= 1.20D-04 Cycle 7 Pass 1 IDiag 1: E= -106.980961754183 Delta-E= -0.000000017228 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -106.980961754183 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.163D-03-0.202D-02 0.115D-01 0.290D-01-0.276D+00 Coeff-Com: 0.124D+01 Coeff: 0.122D-03-0.163D-03-0.202D-02 0.115D-01 0.290D-01-0.276D+00 Coeff: 0.124D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=3.70D-06 DE=-1.72D-08 OVMax= 1.35D-05 Cycle 8 Pass 1 IDiag 1: E= -106.980961754412 Delta-E= -0.000000000228 Rises=F Damp=F DIIS: error= 8.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -106.980961754412 IErMin= 8 ErrMin= 8.73D-08 ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-13 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-05 0.103D-04 0.164D-03-0.104D-02-0.154D-02 0.235D-01 Coeff-Com: -0.172D+00 0.115D+01 Coeff: -0.790D-05 0.103D-04 0.164D-03-0.104D-02-0.154D-02 0.235D-01 Coeff: -0.172D+00 0.115D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=3.69D-07 DE=-2.28D-10 OVMax= 8.74D-07 Cycle 9 Pass 1 IDiag 1: E= -106.980961754413 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -106.980961754413 IErMin= 9 ErrMin= 1.45D-08 ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-15 BMatP= 4.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-06-0.101D-05-0.235D-04 0.167D-03-0.377D-04-0.283D-02 Coeff-Com: 0.312D-01-0.279D+00 0.125D+01 Coeff: 0.817D-06-0.101D-05-0.235D-04 0.167D-03-0.377D-04-0.283D-02 Coeff: 0.312D-01-0.279D+00 0.125D+01 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.73D-09 MaxDP=3.17D-08 DE=-1.11D-12 OVMax= 7.13D-08 SCF Done: E(ROHF) = -106.980961754 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.069466249427D+02 PE=-2.764431616364D+02 EE= 5.337780032867D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:35:55 2019, MaxMem= 33554432 cpu: 0.8 (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 Range of M.O.s used for correlation: 2 73 NBasis= 73 NAE= 6 NBE= 6 NFC= 1 NFV= 0 NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.13720729D+02 **** Warning!!: The largest beta MO coefficient is 0.13720729D+02 Singles contribution to E2= -0.3375800607D-15 Leave Link 801 at Tue Apr 9 11:35:56 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33223125 LASXX= 227730 LTotXX= 227730 LenRXX= 227730 LTotAB= 241356 MaxLAS= 1285200 LenRXY= 1285200 NonZer= 1353240 LenScr= 2621440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4134370 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33223125 LASXX= 227730 LTotXX= 227730 LenRXX= 1285200 LTotAB= 208272 MaxLAS= 1285200 LenRXY= 208272 NonZer= 1353240 LenScr= 2621440 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4114912 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.7877194713D-02 E2= -0.3739132553D-01 alpha-beta T2 = 0.4292706918D-01 E2= -0.2420857711D+00 beta-beta T2 = 0.7877194713D-02 E2= -0.3739132553D-01 ANorm= 0.1028922475D+01 E2 = -0.3168684221D+00 EUMP2 = -0.10729783017652D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10698096175D+03 E(PMP2)= -0.10729783018D+03 Leave Link 804 at Tue Apr 9 11:35:59 2019, MaxMem= 33554432 cpu: 1.8 (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=5598432. 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= 2701 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= -0.41846105D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4798742D-02 conv= 1.00D-05. RLE energy= -0.3142432852 E3= 0.30655279D-02 EROMP3= -0.10729476465D+03 E4(SDQ)= -0.58745063D-02 ROMP4(SDQ)= -0.10730063915D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31422136 E(Corr)= -107.29518311 NORM(A)= 0.10282634D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9943736D-01 conv= 1.00D-05. RLE energy= -0.3135508859 DE(Corr)= -0.31095125 E(CORR)= -107.29191300 Delta= 3.27D-03 NORM(A)= 0.10277062D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4898241D-01 conv= 1.00D-05. RLE energy= -0.3155767462 DE(Corr)= -0.31250360 E(CORR)= -107.29346535 Delta=-1.55D-03 NORM(A)= 0.10282474D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2182688D-01 conv= 1.00D-05. RLE energy= -0.3194530903 DE(Corr)= -0.31368191 E(CORR)= -107.29464366 Delta=-1.18D-03 NORM(A)= 0.10320811D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.1070905D-02 conv= 1.00D-05. RLE energy= -0.3180439894 DE(Corr)= -0.32109807 E(CORR)= -107.30205983 Delta=-7.42D-03 NORM(A)= 0.10301433D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1708330D-02 conv= 1.00D-05. RLE energy= -0.3181487041 DE(Corr)= -0.31775802 E(CORR)= -107.29871977 Delta= 3.34D-03 NORM(A)= 0.10304249D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7633059D-03 conv= 1.00D-05. RLE energy= -0.3181370742 DE(Corr)= -0.31813858 E(CORR)= -107.29910034 Delta=-3.81D-04 NORM(A)= 0.10304489D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.7277655D-04 conv= 1.00D-05. RLE energy= -0.3181407435 DE(Corr)= -0.31814371 E(CORR)= -107.29910546 Delta=-5.12D-06 NORM(A)= 0.10304550D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.0309423D-04 conv= 1.00D-05. RLE energy= -0.3181404423 DE(Corr)= -0.31813937 E(CORR)= -107.29910112 Delta= 4.34D-06 NORM(A)= 0.10304580D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7568835D-04 conv= 1.00D-05. RLE energy= -0.3181396639 DE(Corr)= -0.31814099 E(CORR)= -107.29910274 Delta=-1.62D-06 NORM(A)= 0.10304571D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.5023390D-05 conv= 1.00D-05. RLE energy= -0.3181403496 DE(Corr)= -0.31814031 E(CORR)= -107.29910206 Delta= 6.80D-07 NORM(A)= 0.10304564D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.7310939D-05 conv= 1.00D-05. RLE energy= -0.3181400104 DE(Corr)= -0.31814003 E(CORR)= -107.29910178 Delta= 2.82D-07 NORM(A)= 0.10304564D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4945851D-05 conv= 1.00D-05. RLE energy= -0.3181400927 DE(Corr)= -0.31814017 E(CORR)= -107.29910193 Delta=-1.47D-07 NORM(A)= 0.10304563D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.0316463D-06 conv= 1.00D-05. RLE energy= -0.3181401289 DE(Corr)= -0.31814012 E(CORR)= -107.29910187 Delta= 5.76D-08 NORM(A)= 0.10304563D+01 CI/CC converged in 14 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05 Largest amplitude= 2.96D-02 Time for triples= 104.45 seconds. T4(CCSD)= -0.86566594D-02 T5(CCSD)= 0.79400339D-03 CCSD(T)= -0.10730696453D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:56:56 2019, MaxMem= 33554432 cpu: 111.1 (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) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.11170 -2.43509 -1.37742 -0.49826 -0.47400 Alpha occ. eigenvalues -- -0.47400 Alpha virt. eigenvalues -- -0.00341 0.03855 0.03855 0.06437 0.13023 Alpha virt. eigenvalues -- 0.13805 0.13805 0.20095 0.22836 0.22836 Alpha virt. eigenvalues -- 0.27901 0.27901 0.33667 0.45814 0.45814 Alpha virt. eigenvalues -- 0.54360 0.71931 0.71931 0.72188 0.72188 Alpha virt. eigenvalues -- 0.75437 0.75451 0.75451 0.77180 0.77180 Alpha virt. eigenvalues -- 0.80304 0.92582 0.92582 1.22407 1.31919 Alpha virt. eigenvalues -- 1.31919 1.39808 2.11485 2.51834 2.51834 Alpha virt. eigenvalues -- 2.73249 2.73249 2.99020 3.51678 3.51678 Alpha virt. eigenvalues -- 3.58699 4.16350 5.41343 5.41343 5.53190 Alpha virt. eigenvalues -- 7.54863 7.54863 7.55843 7.55843 7.55930 Alpha virt. eigenvalues -- 7.55930 7.57077 9.09250 9.09250 9.20158 Alpha virt. eigenvalues -- 9.25876 9.25876 11.97268 14.89759 14.89759 Alpha virt. eigenvalues -- 14.90325 14.90325 14.96287 15.99471 18.29092 Alpha virt. eigenvalues -- 18.29092 18.65276 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.11170 -2.43509 -1.37742 -0.49826 -0.47400 1 1 Li 1S 0.00016 0.75802 -0.05286 0.07779 0.00000 2 2S 0.00255 -0.28048 -0.00550 0.03954 0.00000 3 3S -0.00140 -0.00293 0.03278 -0.10032 0.00000 4 4S 0.00035 0.00114 -0.00232 0.04708 0.00000 5 5S 0.00020 -0.00148 -0.00754 0.02022 0.00000 6 6S 0.00198 0.00267 -0.02676 0.07883 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.06199 9 7PZ -0.00130 -0.01652 0.03609 -0.11945 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.05288 12 8PZ -0.00037 0.00362 0.00860 0.03851 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.00274 15 9PZ 0.00014 -0.00116 -0.00003 0.00169 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00020 18 10PZ -0.00001 0.00011 0.00012 -0.00005 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00063 21 11PZ 0.00015 -0.00433 0.00284 -0.00823 0.00000 22 12D 0 -0.00064 -0.00676 0.01492 -0.03596 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.02229 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.00016 0.00104 0.00424 0.03618 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03696 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00001 -0.00013 0.00045 -0.00097 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00041 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00017 -0.00284 0.00721 -0.00825 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.01441 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 2 F 1S 0.97657 -0.00612 -0.22158 -0.01461 0.00000 45 2S -0.00844 0.01128 0.53628 0.03722 0.00000 46 3S 0.04359 0.00350 0.15942 0.01417 0.00000 47 4S 0.00521 0.02135 0.36436 0.06775 0.00000 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PY 0.00000 0.00000 0.00000 0.00000 0.36161 50 5PZ -0.00036 -0.00539 -0.01023 0.36428 0.00000 51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 6PY 0.00000 0.00000 0.00000 0.00000 0.44601 53 6PZ 0.00023 -0.00778 -0.01943 0.45011 0.00000 54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 7PY 0.00000 0.00000 0.00000 0.00000 0.35337 56 7PZ -0.00100 -0.00783 -0.00939 0.34921 0.00000 57 8D 0 -0.00003 0.00044 -0.00015 -0.00047 0.00000 58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 8D-1 0.00000 0.00000 0.00000 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0.00000 0.00000 70 10F+2 0.00000 0.00000 0.00000 0.00000 71 10F-2 0.00000 0.00000 0.00000 0.00000 72 10F+3 0.00000 0.00000 0.00000 0.00000 73 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.105915 0.307366 2 F 0.307366 9.279353 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.586719 0.000000 2 F -0.586719 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.586719 0.000000 2 F -0.586719 0.000000 Electronic spatial extent (au): = 30.5639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.4035 Tot= 6.4035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0490 YY= -7.0490 ZZ= -0.5898 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1531 YY= -2.1531 ZZ= 4.3061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4352 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5502 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5502 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.1378 YYYY= -6.1378 ZZZZ= -4.7469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0459 XXZZ= -3.2001 YYZZ= -3.2001 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.764431615908D+02 KE= 1.069466249427D+02 Symmetry A1 KE= 9.545050887456D+01 Symmetry A2 KE= 6.280992008110D-52 Symmetry B1 KE= 5.748058034062D+00 Symmetry B2 KE= 5.748058034063D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.111696 37.241870 2 O -2.435087 3.589334 3 O -1.377416 3.887493 4 O -0.498261 3.006558 5 O -0.474004 2.874029 6 O -0.474004 2.874029 7 V -0.003414 0.091020 8 V 0.038552 0.070749 9 V 0.038552 0.070749 10 V 0.064373 0.091222 11 V 0.130231 0.255585 12 V 0.138053 0.245747 13 V 0.138053 0.245747 14 V 0.200946 0.353551 15 V 0.228358 0.257284 16 V 0.228358 0.257284 17 V 0.279010 0.467615 18 V 0.279010 0.467615 19 V 0.336674 0.572750 20 V 0.458142 0.743872 21 V 0.458142 0.743872 22 V 0.543596 1.021175 23 V 0.719307 0.841762 24 V 0.719307 0.841762 25 V 0.721880 0.845330 26 V 0.721880 0.845330 27 V 0.754370 0.966323 28 V 0.754514 0.823055 29 V 0.754514 0.823055 30 V 0.771798 0.836753 31 V 0.771798 0.836753 32 V 0.803038 1.411945 33 V 0.925824 1.280198 34 V 0.925824 1.280198 35 V 1.224067 2.324853 36 V 1.319189 2.476428 37 V 1.319189 2.476428 38 V 1.398082 2.785328 39 V 2.114846 3.743303 40 V 2.518340 3.094222 41 V 2.518340 3.094222 42 V 2.732492 3.442126 43 V 2.732492 3.442126 44 V 2.990202 4.348977 45 V 3.516779 4.993939 46 V 3.516779 4.993939 47 V 3.586994 5.524792 48 V 4.163503 6.034804 49 V 5.413434 12.154687 50 V 5.413434 12.154687 51 V 5.531902 12.171388 52 V 7.548629 8.640376 53 V 7.548629 8.640376 54 V 7.558431 8.628815 55 V 7.558431 8.628815 56 V 7.559295 8.640880 57 V 7.559295 8.640880 58 V 7.570768 8.716040 59 V 9.092505 12.493101 60 V 9.092505 12.493101 61 V 9.201584 13.115238 62 V 9.258759 12.655641 63 V 9.258759 12.655641 64 V 11.972685 35.358346 65 V 14.897594 17.217066 66 V 14.897594 17.217066 67 V 14.903246 17.219411 68 V 14.903246 17.219411 69 V 14.962872 17.436736 70 V 15.994708 26.760548 71 V 18.290916 22.940790 72 V 18.290916 22.940790 73 V 18.652764 23.434608 Total kinetic energy from orbitals= 1.069466249427D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 2 F(19) 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 Li(7) 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.5635956 5\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9809618\MP2=-107.297830 2\MP3=-107.2947646\PUHF=-106.9809618\PMP2-0=-107.2978302\MP4SDQ=-107.3 006392\CCSD=-107.2991019\CCSD(T)=-107.3069645\RMSD=1.734e-09\PG=C*V [C *(Li1F1)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 1 minutes 55.1 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:56:57 2019.