Entering Gaussian System, Link 0=g09 Input=Li.inp Output=Li.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2406.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2407. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 12:50:46 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Li NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 7 AtmWgt= 7.0160045 NucSpn= 3 AtZEff= 0.0000000 NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 Leave Link 101 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Li(2) Framework group OH[O(Li)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 28 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.1829000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 12:50:46 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= 30 RedAO= T EigKep= 2.56D-01 NBF= 8 2 2 2 1 5 5 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 Leave Link 302 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 12:50:47 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 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= -7.38789923404673 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Wed Mar 27 12:50:47 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=2088762. IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 LenX= 33498006 LenY= 33496340 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.42940326170044 DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.42940326170044 IErMin= 1 ErrMin= 2.89D-02 ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03 IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.98D-03 MaxDP=3.58D-02 OVMax= 1.31D-02 Cycle 2 Pass 1 IDiag 1: E= -7.43096208565792 Delta-E= -0.001558823957 Rises=F Damp=T DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.43096208565792 IErMin= 2 ErrMin= 1.57D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 5.58D-03 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.943D+00 0.194D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.57D-04 MaxDP=1.92D-02 DE=-1.56D-03 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 1: E= -7.43266162017234 Delta-E= -0.001699534514 Rises=F Damp=F DIIS: error= 7.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.43266162017234 IErMin= 3 ErrMin= 7.71D-04 ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 Coeff-Com: -0.459D+00 0.852D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.456D+00 0.846D+00 0.610D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=1.03D-02 DE=-1.70D-03 OVMax= 4.51D-03 Cycle 4 Pass 1 IDiag 1: E= -7.43267474000881 Delta-E= -0.000013119836 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.43267474000881 IErMin= 4 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.64D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.112D+00 0.219D+00-0.613D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D+00 0.218D+00-0.611D+00 0.150D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=7.89D-03 DE=-1.31D-05 OVMax= 3.49D-03 Cycle 5 Pass 1 IDiag 1: E= -7.43267858599808 Delta-E= -0.000003845989 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.43267858599808 IErMin= 5 ErrMin= 8.31D-05 ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 Coeff: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=2.62D-03 DE=-3.85D-06 OVMax= 1.15D-03 Cycle 6 Pass 1 IDiag 1: E= -7.43267885743779 Delta-E= -0.000000271440 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.43267885743779 IErMin= 6 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 5.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 Coeff: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=1.53D-04 DE=-2.71D-07 OVMax= 6.73D-05 Cycle 7 Pass 1 IDiag 1: E= -7.43267885823828 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.43267885823828 IErMin= 7 ErrMin= 5.19D-08 ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 Coeff-Com: 0.103D+01 Coeff: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 Coeff: 0.103D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=1.69D-06 DE=-8.00D-10 OVMax= 7.44D-07 Cycle 8 Pass 1 IDiag 1: E= -7.43267885823840 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.35D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.43267885823840 IErMin= 8 ErrMin= 3.35D-09 ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-17 BMatP= 2.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 8.42D-29 Inversion failed. Reducing to 7 matrices. Coeff-Com: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 Coeff-Com: 0.102D+01 Coeff: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 Coeff: 0.102D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=1.16D-07 DE=-1.16D-13 OVMax= 5.09D-08 SCF Done: E(ROHF) = -7.43267885824 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.432671556779D+00 PE=-1.714627013478D+01 EE= 2.280919719760D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 12:50:48 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 2 NBE= 1 NFC= 0 NFV= 0 NROrb= 30 NOA= 2 NOB= 1 NVA= 28 NVB= 29 Singles contribution to E2= -0.1594461233D-04 Leave Link 801 at Wed Mar 27 12:50:48 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= 2 LenV= 33316683 LASXX= 3317 LTotXX= 3317 LenRXX= 3317 LTotAB= 3901 MaxLAS= 37800 LenRXY= 37800 NonZer= 42840 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 762013 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. (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= 1 LenV= 33316683 LASXX= 1695 LTotXX= 1695 LenRXX= 1695 LTotAB= 1700 MaxLAS= 18900 LenRXY= 18900 NonZer= 21420 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 741491 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.2855473619D-04 E2= -0.9248333847D-04 alpha-beta T2 = 0.1256575627D-02 E2= -0.1109571467D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1000644054D+01 E2 = -0.1120414262D-01 EUMP2 = -0.74438830008564D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.74326788582D+01 E(PMP2)= -0.74438830009D+01 Leave Link 804 at Wed Mar 27 12:50:49 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2054083. 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= 465 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= 6 NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. MP4(R+Q)= 0.17888360D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 9.7610266D-05 conv= 1.00D-05. RLE energy= -0.0111902231 E3= -0.17743530D-02 EROMP3= -0.74456573539D+01 E4(SDQ)= -0.31915541D-03 ROMP4(SDQ)= -0.74459765093D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11190205E-01 E(Corr)= -7.4438690628 NORM(A)= 0.10006422D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 9.7542038D-03 conv= 1.00D-05. RLE energy= -0.0103778734 DE(Corr)= -0.12961686E-01 E(CORR)= -7.4456405443 Delta=-1.77D-03 NORM(A)= 0.10005539D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.3254849D-02 conv= 1.00D-05. RLE energy= -0.0113310321 DE(Corr)= -0.12810997E-01 E(CORR)= -7.4454898556 Delta= 1.51D-04 NORM(A)= 0.10006586D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 9.1307890D-03 conv= 1.00D-05. RLE energy= -0.0122709500 DE(Corr)= -0.12988043E-01 E(CORR)= -7.4456669016 Delta=-1.77D-04 NORM(A)= 0.10007770D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 4.9273657D-03 conv= 1.00D-05. RLE energy= -0.0149398007 DE(Corr)= -0.13164524E-01 E(CORR)= -7.4458433825 Delta=-1.76D-04 NORM(A)= 0.10011902D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 7.0340126D-03 conv= 1.00D-05. RLE energy= -0.0133700105 DE(Corr)= -0.13664727E-01 E(CORR)= -7.4463435848 Delta=-5.00D-04 NORM(A)= 0.10009335D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 7.6013958D-06 conv= 1.00D-05. RLE energy= -0.0133708098 DE(Corr)= -0.13370616E-01 E(CORR)= -7.4460494745 Delta= 2.94D-04 NORM(A)= 0.10009336D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 8.7224571D-07 conv= 1.00D-05. RLE energy= -0.0133708144 DE(Corr)= -0.13370806E-01 E(CORR)= -7.4460496642 Delta=-1.90D-07 NORM(A)= 0.10009336D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.6789403D-07 conv= 1.00D-05. RLE energy= -0.0133708043 DE(Corr)= -0.13370807E-01 E(CORR)= -7.4460496651 Delta=-8.82D-10 NORM(A)= 0.10009336D+01 CI/CC converged in 9 iterations to DelEn=-8.82D-10 Conv= 1.00D-07 ErrA1= 1.68D-07 Conv= 1.00D-05 Largest amplitude= 3.44D-02 Time for triples= 1.17 seconds. T4(CCSD)= -0.16114715D-04 T5(CCSD)= -0.21672529D-08 CCSD(T)= -0.74460657819D+01 Discarding MO integrals. Leave Link 913 at Wed Mar 27 12:50:55 2019, MaxMem= 33554432 cpu: 3.2 (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 (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -2.48487 -0.19631 Alpha virt. eigenvalues -- 0.02151 0.02151 0.02151 0.11061 0.11061 Alpha virt. eigenvalues -- 0.11061 0.12659 0.21916 0.21916 0.21916 Alpha virt. eigenvalues -- 0.21916 0.21916 0.45203 0.45203 0.45203 Alpha virt. eigenvalues -- 0.72170 0.72170 0.72170 0.72170 0.72170 Alpha virt. eigenvalues -- 0.74417 0.74417 0.74417 0.74417 0.74417 Alpha virt. eigenvalues -- 0.74417 0.74417 2.63391 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -2.48487 -0.19631 0.02151 0.02151 0.02151 1 1 Li 1S 0.76000 -0.11938 0.00000 0.00000 0.00000 2 2S -0.28213 0.16583 0.00000 0.00000 0.00000 3 3S 0.00541 0.56789 0.00000 0.00000 0.00000 4 4S -0.00133 0.53038 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.11567 6 5PY 0.00000 0.00000 0.00000 0.11567 0.00000 7 5PZ 0.00000 0.00000 0.11567 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.01173 9 6PY 0.00000 0.00000 0.00000 -0.01173 0.00000 10 6PZ 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0.00000 6 7 8 9 10 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V Eigenvalues -- 0.11061 0.11061 0.11061 0.12659 0.21916 1 1 Li 1S 0.00000 0.00000 0.00000 -0.09789 0.00000 2 2S 0.00000 0.00000 0.00000 0.25023 0.00000 3 3S 0.00000 0.00000 0.00000 1.98460 0.00000 4 4S 0.00000 0.00000 0.00000 -1.85484 0.00000 5 5PX 0.00000 0.10354 0.00000 0.00000 0.00000 6 5PY 0.10354 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.10354 0.00000 0.00000 8 6PX 0.00000 1.37915 0.00000 0.00000 0.00000 9 6PY 1.37915 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 1.37915 0.00000 0.00000 11 7PX 0.00000 -1.12270 0.00000 0.00000 0.00000 12 7PY -1.12270 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -1.12270 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00890 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 -0.22739 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Li 1S 0.57760 2 2S -0.21442 0.07960 3 3S 0.00411 -0.00153 0.00003 4 4S -0.00101 0.00037 -0.00001 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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0 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 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 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0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 1.16944 2 2S 0.35555 0.18670 3 3S -0.01329 -0.04499 0.32255 4 4S -0.00731 -0.02364 0.25368 0.28131 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 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 0.00000 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 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 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 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 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 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50439 0.75606 0.74833 0.00772 2 2S 0.47362 0.22343 0.25019 -0.02675 3 3S 0.51795 0.51626 0.00170 0.51456 4 4S 0.50403 0.50425 -0.00022 0.50447 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 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 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Li 3.000000 Atomic-Atomic Spin Densities. 1 1 Li 1.000000 Mulliken charges and spin densities: 1 2 1 Li 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 1.000000 Electronic spatial extent (au): = 18.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3385 YY= -8.3385 ZZ= -8.3385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.1827 YYYY= -42.1827 ZZZZ= -42.1827 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.0609 XXZZ= -14.0609 YYZZ= -14.0609 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.714627011028D+01 KE= 7.432671556779D+00 Symmetry AG KE= 7.432671556779D+00 Symmetry B1G KE= 6.324510336681D-62 Symmetry B2G KE= 5.503434415700D-62 Symmetry B3G KE= 5.877956722504D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -2.484870 3.611965 2 (A1G)--O -0.196306 0.208741 3 (T1U)--V 0.021511 0.059741 4 (T1U)--V 0.021511 0.059741 5 (T1U)--V 0.021511 0.059741 6 (T1U)--V 0.110608 0.197018 7 (T1U)--V 0.110608 0.197018 8 (T1U)--V 0.110608 0.197018 9 (A1G)--V 0.126590 0.300996 10 (EG)--V 0.219161 0.256293 11 (T2G)--V 0.219161 0.256293 12 (T2G)--V 0.219161 0.256293 13 (T2G)--V 0.219161 0.256293 14 (EG)--V 0.219161 0.256293 15 (T1U)--V 0.452033 0.778481 16 (T1U)--V 0.452033 0.778481 17 (T1U)--V 0.452033 0.778481 18 (EG)--V 0.721698 0.857647 19 (EG)--V 0.721698 0.857647 20 (T2G)--V 0.721698 0.857647 21 (T2G)--V 0.721698 0.857647 22 (T2G)--V 0.721698 0.857647 23 V 0.744173 0.823050 24 V 0.744173 0.823050 25 V 0.744173 0.823050 26 (A2U)--V 0.744173 0.823050 27 V 0.744173 0.823050 28 V 0.744173 0.823050 29 V 0.744173 0.823050 30 (A1G)--V 2.633913 7.104821 Total kinetic energy from orbitals= 7.641412274416D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.16285 282.91585 100.95141 94.37057 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 12:50:55 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Li1(2)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326789\MP2=-7.443 883\MP3=-7.4456574\PUHF=-7.4326789\PMP2-0=-7.443883\MP4SDQ=-7.4459765\ CCSD=-7.4460497\CCSD(T)=-7.4460658\RMSD=3.781e-09\PG=OH [O(Li1)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 12:50:56 2019.