Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-667.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 668. 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 19:42:25 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li H 1 R Variables: R 1.61453 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 1 AtmWgt= 7.0160045 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 AtZNuc= 3.0000000 1.0000000 Leave Link 101 at Wed Mar 27 19:42:25 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 3 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.614530 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] 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 0.403632 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 Leave Link 202 at Wed Mar 27 19:42:25 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 36 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 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 0.762754751051 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 0.762754751051 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 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 0.762754751051 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.762754751051 0.1829000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.288264253153 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.288264253153 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.288264253153 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.288264253153 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.288264253153 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.288264253153 0.1057000000D+01 0.1000000000D+01 There are 24 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 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 71 primitive gaussians, 50 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.9832780444 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 Wed Mar 27 19:42:25 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= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 Leave Link 302 at Wed Mar 27 19:42:26 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 19:42:26 2019, MaxMem= 33554432 cpu: 0.0 (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= -8.04257136770622 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 19:42:26 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=2478411. IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 LenX= 33266649 LenY= 33263708 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.95923531428550 DIIS: error= 2.65D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.95923531428550 IErMin= 1 ErrMin= 2.65D-02 ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02 IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.265 Goal= None Shift= 0.000 GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.11D-03 MaxDP=5.71D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: E= -7.97175073669206 Delta-E= -0.012515422407 Rises=F Damp=T DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.97175073669206 IErMin= 2 ErrMin= 1.45D-02 ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 1.73D-02 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.963D+00 0.196D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=3.41D-02 DE=-1.25D-02 OVMax= 2.39D-02 Cycle 3 Pass 1 IDiag 1: E= -7.98654117502140 Delta-E= -0.014790438329 Rises=F Damp=F DIIS: error= 8.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.98654117502140 IErMin= 3 ErrMin= 8.23D-04 ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.96D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 Coeff-Com: 0.432D+00-0.820D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.429D+00-0.813D+00 0.138D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=3.11D-03 DE=-1.48D-02 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: E= -7.98663758547025 Delta-E= -0.000096410449 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.98663758547025 IErMin= 4 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: -0.198D+00 0.381D+00-0.871D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.197D+00 0.380D+00-0.869D+00 0.169D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=9.00D-05 MaxDP=1.65D-03 DE=-9.64D-05 OVMax= 4.95D-03 Cycle 5 Pass 1 IDiag 1: E= -7.98664758621490 Delta-E= -0.000010000745 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.98664758621490 IErMin= 5 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01 Coeff: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.68D-04 DE=-1.00D-05 OVMax= 4.78D-04 Cycle 6 Pass 1 IDiag 1: E= -7.98664774500582 Delta-E= -0.000000158791 Rises=F Damp=F DIIS: error= 8.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.98664774500582 IErMin= 6 ErrMin= 8.48D-06 ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01 Coeff: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=5.53D-05 DE=-1.59D-07 OVMax= 1.97D-04 Cycle 7 Pass 1 IDiag 1: E= -7.98664775718986 Delta-E= -0.000000012184 Rises=F Damp=F DIIS: error= 8.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.98664775718986 IErMin= 7 ErrMin= 8.82D-07 ErrMax= 8.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00 Coeff-Com: 0.115D+01 Coeff: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00 Coeff: 0.115D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=8.99D-06 DE=-1.22D-08 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: E= -7.98664775727559 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 7.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.98664775727559 IErMin= 8 ErrMin= 7.99D-08 ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01 Coeff-Com: -0.306D+00 0.127D+01 Coeff: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01 Coeff: -0.306D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=4.94D-07 DE=-8.57D-11 OVMax= 1.21D-06 Cycle 9 Pass 1 IDiag 1: E= -7.98664775727637 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.97D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.98664775727637 IErMin= 9 ErrMin= 8.97D-09 ErrMax= 8.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02 Coeff-Com: 0.502D-01-0.272D+00 0.123D+01 Coeff: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02 Coeff: 0.502D-01-0.272D+00 0.123D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=8.79D-08 DE=-7.80D-13 OVMax= 1.22D-07 SCF Done: E(ROHF) = -7.98664775728 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0010 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 2 NBE= 2 NFC= 0 NFV= 0 NROrb= 44 NOA= 2 NOB= 2 NVA= 42 NVB= 42 Singles contribution to E2= -0.7319218208D-16 Leave Link 801 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.2 (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= 33295610 LASXX= 21586 LTotXX= 21586 LenRXX= 21586 LTotAB= 23910 MaxLAS= 112200 LenRXY= 112200 NonZer= 121440 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 854682 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= 2 LenV= 33295610 LASXX= 21586 LTotXX= 21586 LenRXX= 112200 LTotAB= 21525 MaxLAS= 112200 LenRXY= 21525 NonZer= 121440 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 854621 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3312733631D-04 E2= -0.1466488609D-03 alpha-beta T2 = 0.1608019762D-01 E2= -0.3905365969D-01 beta-beta T2 = 0.3312733631D-04 E2= -0.1466488609D-03 ANorm= 0.1008040898D+01 E2 = -0.3934695741D-01 EUMP2 = -0.80259947146864D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80259947147D+01 Leave Link 804 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.5 (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=2435395. 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= 990 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= 10 NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. MP4(R+Q)= 0.81297682D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.9988574D-03 conv= 1.00D-05. RLE energy= -0.0389104022 E3= -0.76883151D-02 EROMP3= -0.80336830298D+01 E4(SDQ)= -0.20747966D-02 ROMP4(SDQ)= -0.80357578264D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38905504E-01 E(Corr)= -8.0255532616 NORM(A)= 0.10077490D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.7543907D-02 conv= 1.00D-05. RLE energy= -0.0397624104 DE(Corr)= -0.46489630E-01 E(CORR)= -8.0331373877 Delta=-7.58D-03 NORM(A)= 0.10082012D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.3938627D-02 conv= 1.00D-05. RLE energy= -0.0420776463 DE(Corr)= -0.46745634E-01 E(CORR)= -8.0333933911 Delta=-2.56D-04 NORM(A)= 0.10096251D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.4172815D-02 conv= 1.00D-05. RLE energy= -0.0505274172 DE(Corr)= -0.47465471E-01 E(CORR)= -8.0341132285 Delta=-7.20D-04 NORM(A)= 0.10163354D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.3329873D-03 conv= 1.00D-05. RLE energy= -0.0495812665 DE(Corr)= -0.50101871E-01 E(CORR)= -8.0367496282 Delta=-2.64D-03 NORM(A)= 0.10156144D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.8536392D-03 conv= 1.00D-05. RLE energy= -0.0499211070 DE(Corr)= -0.49818165E-01 E(CORR)= -8.0364659222 Delta= 2.84D-04 NORM(A)= 0.10159950D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 2.6564331D-04 conv= 1.00D-05. RLE energy= -0.0499343136 DE(Corr)= -0.49926835E-01 E(CORR)= -8.0365745921 Delta=-1.09D-04 NORM(A)= 0.10160226D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.0131445D-04 conv= 1.00D-05. RLE energy= -0.0499302000 DE(Corr)= -0.49931970E-01 E(CORR)= -8.0365797277 Delta=-5.14D-06 NORM(A)= 0.10160181D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.6681853D-05 conv= 1.00D-05. RLE energy= -0.0499304854 DE(Corr)= -0.49930268E-01 E(CORR)= -8.0365780255 Delta= 1.70D-06 NORM(A)= 0.10160183D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 8.3921536D-06 conv= 1.00D-05. RLE energy= -0.0499304050 DE(Corr)= -0.49930463E-01 E(CORR)= -8.0365782207 Delta=-1.95D-07 NORM(A)= 0.10160182D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 2.7364094D-06 conv= 1.00D-05. RLE energy= -0.0499304062 DE(Corr)= -0.49930406E-01 E(CORR)= -8.0365781630 Delta= 5.76D-08 NORM(A)= 0.10160181D+01 CI/CC converged in 11 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 2.74D-06 Conv= 1.00D-05 Largest amplitude= 4.45D-02 Time for triples= 1.89 seconds. T4(CCSD)= -0.69766748D-04 T5(CCSD)= 0.67987381D-06 CCSD(T)= -0.80366472499D+01 Discarding MO integrals. Leave Link 913 at Wed Mar 27 19:42:46 2019, MaxMem= 33554432 cpu: 2.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.44829 -0.30026 Alpha virt. eigenvalues -- -0.00041 0.03487 0.03487 0.07525 0.12877 Alpha virt. eigenvalues -- 0.12877 0.13158 0.19663 0.22839 0.22839 Alpha virt. eigenvalues -- 0.23352 0.23352 0.31555 0.46740 0.46740 Alpha virt. eigenvalues -- 0.46899 0.57123 0.71976 0.71976 0.72064 Alpha virt. eigenvalues -- 0.72064 0.75328 0.75328 0.75416 0.75416 Alpha virt. eigenvalues -- 0.77729 0.77729 0.80912 1.05595 1.31862 Alpha virt. eigenvalues -- 1.31862 1.44793 2.65285 3.10192 3.68797 Alpha virt. eigenvalues -- 3.68797 3.75674 3.75674 3.82279 4.36250 Alpha virt. eigenvalues -- 4.36250 4.59526 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.44829 -0.30026 -0.00041 0.03487 0.03487 1 1 Li 1S 0.75877 -0.08429 -0.04702 0.00000 0.00000 2 2S -0.28421 0.09976 0.05138 0.00000 0.00000 3 3S -0.01327 0.27436 -0.06446 0.00000 0.00000 4 4S -0.00034 0.09226 0.89259 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.09595 6 5PY 0.00000 0.00000 0.00000 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0.00000 0.14076 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00077 41 6D+1 0.00000 0.00000 -0.00724 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 -0.00724 0.00000 43 6D+2 0.00000 0.00100 0.00000 0.00000 0.00000 44 6D-2 0.00100 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.46740 0.46740 0.46899 0.57123 0.71976 1 1 Li 1S 0.00000 0.00000 0.04078 -0.01958 0.00000 2 2S 0.00000 0.00000 -0.03759 0.02094 0.00000 3 3S 0.00000 0.00000 -1.35124 -0.96649 0.00000 4 4S 0.00000 0.00000 -0.48778 -0.46901 0.00000 5 5PX -1.38298 0.00000 0.00000 0.00000 -0.09378 6 5PY 0.00000 -1.38298 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.96462 -0.01634 0.00000 8 6PX 1.45806 0.00000 0.00000 0.00000 0.10923 9 6PY 0.00000 1.45806 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.61731 1.20531 0.00000 11 7PX -0.61631 0.00000 0.00000 0.00000 -0.03334 12 7PY 0.00000 -0.61631 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.28888 -0.09168 0.00000 14 8D 0 0.00000 0.00000 0.41942 -1.01079 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0.00879 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.00710 -0.03375 0.00000 37 5PX -0.07456 0.00000 0.00000 0.00000 -0.13456 38 5PY 0.00000 -0.07456 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.16696 0.30906 0.00000 40 6D 0 0.00000 0.00000 -0.00111 0.01110 0.00000 41 6D+1 -0.00561 0.00000 0.00000 0.00000 -0.00911 42 6D-1 0.00000 -0.00561 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.71976 0.72064 0.72064 0.75328 0.75328 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.09378 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 0.10923 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 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0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 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 0.00032 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 31 2 H 1S 0.00000 0.00000 0.00000 0.00138 0.00000 32 2S 0.00000 0.00000 0.00000 0.00237 0.00000 33 3S 0.00000 0.00000 0.00000 0.00068 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 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 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.05656 32 2S 0.06798 0.16447 33 3S 0.03576 0.12897 0.16253 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00002 37 5PX 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 39 5PZ 0.00003 0.00000 0.00000 0.00037 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00000 42 6D-1 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50159 0.75079 0.75079 0.00000 2 2S 0.48206 0.24103 0.24103 0.00000 3 3S 0.32712 0.16356 0.16356 0.00000 4 4S 0.10523 0.05262 0.05262 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.16231 0.08116 0.08116 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.11161 0.05581 0.05581 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.01122 0.00561 0.00561 0.00000 14 8D 0 0.01710 0.00855 0.00855 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 0.01433 0.00717 0.00717 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 0.00473 0.00237 0.00237 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 31 2 H 1S 0.20440 0.10220 0.10220 0.00000 32 2S 0.51984 0.25992 0.25992 0.00000 33 3S 0.53369 0.26685 0.26685 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00024 0.00012 0.00012 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00444 0.00222 0.00222 0.00000 40 6D 0 0.00007 0.00003 0.00003 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.324057 0.413252 2 H 0.413252 0.849440 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.262692 0.000000 2 H -0.262692 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 0.000000 0.000000 Electronic spatial extent (au): = 20.3109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 6.0183 Tot= 6.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3170 YY= -5.3170 ZZ= -7.2945 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6591 YY= 0.6591 ZZ= -1.3183 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.0391 XYY= 0.0000 XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3125 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.9934 YYYY= -11.9934 ZZZZ= -36.3217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9978 XXZZ= -7.8581 YYZZ= -7.8581 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.832780444388D-01 E-N=-2.042159961203D+01 KE= 7.978835590735D+00 Symmetry A1 KE= 7.978835590735D+00 Symmetry A2 KE=-3.955606519628D-53 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.448286 3.604722 2 O -0.300258 0.384696 3 V -0.000409 0.090281 4 V 0.034872 0.054534 5 V 0.034872 0.054534 6 V 0.075247 0.116289 7 V 0.128775 0.200014 8 V 0.128775 0.200014 9 V 0.131582 0.262622 10 V 0.196628 0.290047 11 V 0.228391 0.257149 12 V 0.228391 0.257149 13 V 0.233523 0.257875 14 V 0.233523 0.257875 15 V 0.315553 0.433141 16 V 0.467402 0.775992 17 V 0.467402 0.775992 18 V 0.468993 0.647028 19 V 0.571235 0.780311 20 V 0.719758 0.838063 21 V 0.719758 0.838063 22 V 0.720639 0.846502 23 V 0.720639 0.846502 24 V 0.753277 0.823050 25 V 0.753277 0.823050 26 V 0.754163 0.831742 27 V 0.754163 0.831742 28 V 0.777293 0.833197 29 V 0.777293 0.833197 30 V 0.809122 0.954008 31 V 1.055954 1.296601 32 V 1.318620 1.367425 33 V 1.318620 1.367425 34 V 1.447932 1.882335 35 V 2.652847 6.184085 36 V 3.101921 4.398511 37 V 3.687969 3.781639 38 V 3.687969 3.781639 39 V 3.756743 3.910034 40 V 3.756743 3.910034 41 V 3.822795 4.560372 42 V 4.362503 4.722688 43 V 4.362503 4.722688 44 V 4.595260 5.257943 Total kinetic energy from orbitals= 7.978835590735D+00 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 H(1) 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 H(1) 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 19:42:47 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0 ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.986647 8\MP2=-8.0259947\MP3=-8.033683\PUHF=-7.9866478\PMP2-0=-8.0259947\MP4SD Q=-8.0357578\CCSD=-8.0365782\CCSD(T)=-8.0366472\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 19:42:47 2019.