Entering Gaussian System, Link 0=g09 Input=Li2.inp Output=Li2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2775.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2776. 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-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=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 13:43:53 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li Li 1 R Variables: R 2.72128 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 7 AtmWgt= 7.0160045 7.0160045 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 -4.0100000 NMagM= 3.2564240 3.2564240 AtZNuc= 3.0000000 3.0000000 Leave Link 101 at Wed Mar 27 13:43:53 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 3 0 0.000000 0.000000 2.721280 --------------------------------------------------------------------- Stoichiometry Li2 Framework group D*H[C*(Li.Li)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 1.360640 2 3 0 0.000000 0.000000 -1.360640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 Leave Link 202 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 44 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 0.1469000000D+04 0.7665304626D-03 0.2205000000D+03 0.5896079782D-02 0.5026000000D+02 0.2969223791D-01 0.1424000000D+02 0.1092653906D+00 0.4581000000D+01 0.2830626900D+00 0.1580000000D+01 0.4538602439D+00 0.5640000000D+00 0.2765436939D+00 Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 0.5026000000D+02 -0.7695385461D-04 0.1424000000D+02 -0.1087444359D-02 0.4581000000D+01 -0.8649382003D-02 0.1580000000D+01 -0.4703338032D-01 0.5640000000D+00 -0.1754143293D+00 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 0.2805000000D-01 0.1000000000D+01 Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 2.571236842617 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 2.571236842617 0.1239000000D+00 0.1000000000D+01 Atom Li2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -2.571236842617 0.1469000000D+04 0.7665304626D-03 0.2205000000D+03 0.5896079782D-02 0.5026000000D+02 0.2969223791D-01 0.1424000000D+02 0.1092653906D+00 0.4581000000D+01 0.2830626900D+00 0.1580000000D+01 0.4538602439D+00 0.5640000000D+00 0.2765436939D+00 Atom Li2 Shell 8 S 6 bf 16 - 16 0.000000000000 0.000000000000 -2.571236842617 0.5026000000D+02 -0.7695385461D-04 0.1424000000D+02 -0.1087444359D-02 0.4581000000D+01 -0.8649382003D-02 0.1580000000D+01 -0.4703338032D-01 0.5640000000D+00 -0.1754143293D+00 0.7345000000D-01 0.1083711467D+01 Atom Li2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -2.571236842617 0.2805000000D-01 0.1000000000D+01 Atom Li2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -2.571236842617 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 Atom Li2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.571236842617 0.2403000000D-01 0.1000000000D+01 Atom Li2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -2.571236842617 0.1239000000D+00 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 28 basis functions, 64 primitive gaussians, 30 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 1.7501304918 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= 1 SFac= 4.00D+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 13:43:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+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= -14.8376167032455 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941503. IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 LenX= 33507269 LenY= 33505928 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -14.8598426286236 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -14.8598426286236 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.19D-03 MaxDP=3.34D-02 OVMax= 9.64D-02 Cycle 2 Pass 1 IDiag 1: E= -14.8639956660584 Delta-E= -0.004153037435 Rises=F Damp=T DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -14.8639956660584 IErMin= 2 ErrMin= 6.88D-03 ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.60D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 Coeff-Com: -0.124D+01 0.224D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.69D-03 MaxDP=2.55D-02 DE=-4.15D-03 OVMax= 3.17D-02 Cycle 3 Pass 1 IDiag 1: E= -14.8697453696822 Delta-E= -0.005749703624 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -14.8697453696822 IErMin= 3 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.15D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.677D+00-0.123D+01 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.670D+00-0.122D+01 0.155D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.66D-04 MaxDP=3.08D-03 DE=-5.75D-03 OVMax= 1.35D-02 Cycle 4 Pass 1 IDiag 1: E= -14.8698191067335 Delta-E= -0.000073737051 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -14.8698191067335 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.349D+00 0.637D+00-0.876D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.349D+00 0.636D+00-0.874D+00 0.159D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.97D-05 MaxDP=7.51D-04 DE=-7.37D-05 OVMax= 2.27D-03 Cycle 5 Pass 1 IDiag 1: E= -14.8698209642900 Delta-E= -0.000001857557 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -14.8698209642900 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 Coeff: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=9.87D-05 DE=-1.86D-06 OVMax= 2.00D-04 Cycle 6 Pass 1 IDiag 1: E= -14.8698209822306 Delta-E= -0.000000017941 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -14.8698209822306 IErMin= 6 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 Coeff: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 4.18D-05 Cycle 7 Pass 1 IDiag 1: E= -14.8698209828652 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -14.8698209828652 IErMin= 7 ErrMin= 3.92D-07 ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 Coeff-Com: 0.130D+01 Coeff: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 Coeff: 0.130D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.55D-06 DE=-6.35D-10 OVMax= 4.63D-06 Cycle 8 Pass 1 IDiag 1: E= -14.8698209828747 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -14.8698209828747 IErMin= 8 ErrMin= 5.40D-08 ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 9.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 Coeff-Com: -0.412D+00 0.134D+01 Coeff: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 Coeff: -0.412D+00 0.134D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=4.01D-07 DE=-9.44D-12 OVMax= 8.98D-07 Cycle 9 Pass 1 IDiag 1: E= -14.8698209828750 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.68D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -14.8698209828750 IErMin= 9 ErrMin= 2.68D-09 ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-17 BMatP= 3.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 Coeff-Com: 0.412D-01-0.163D+00 0.113D+01 Coeff: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 Coeff: 0.412D-01-0.163D+00 0.113D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.31D-09 MaxDP=2.10D-08 DE=-2.95D-13 OVMax= 4.14D-08 SCF Done: E(ROHF) = -14.8698209829 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.9964 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 28 NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25 Singles contribution to E2= -0.1514618745D-17 Leave Link 801 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 3 LenV= 33370222 LASXX= 4079 LTotXX= 4079 LenRXX= 8931 LTotAB= 4852 MaxLAS= 23688 LenRXY= 0 NonZer= 13010 LenScr= 720896 LnRSAI= 23688 LnScr1= 720896 LExtra= 0 Total= 1474411 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (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= 4 MOrb= 3 LenV= 33370222 LASXX= 4079 LTotXX= 4079 LenRXX= 7828 LTotAB= 3749 MaxLAS= 23688 LenRXY= 0 NonZer= 11907 LenScr= 720896 LnRSAI= 23688 LnScr1= 720896 LExtra= 0 Total= 1473308 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.1519695511D-04 E2= -0.5014097942D-04 alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01 beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04 ANorm= 0.1016061115D+01 E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02 Leave Link 804 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.2 (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=906303. 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= 406 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= 24 NAB= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. MP4(R+Q)= 0.71508093D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05. RLE energy= -0.0193426409 E3= -0.65167558D-02 EROMP3= -0.14896294909D+02 E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100 NORM(A)= 0.10149629D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05. RLE energy= -0.0198783486 DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03 NORM(A)= 0.10159275D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05. RLE energy= -0.0222663822 DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04 NORM(A)= 0.10210066D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05. RLE energy= -0.0447338430 DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03 NORM(A)= 0.11163722D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05. RLE energy= -0.0505171447 DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02 NORM(A)= 0.11524704D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05. RLE energy= -0.0306931609 DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03 NORM(A)= 0.10471763D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05. RLE energy= -0.0324682907 DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03 NORM(A)= 0.10548947D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05. RLE energy= -0.0316480591 DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04 NORM(A)= 0.10513169D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05. RLE energy= -0.0315538306 DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04 NORM(A)= 0.10509028D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05. RLE energy= -0.0315484907 DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05 NORM(A)= 0.10508785D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05. RLE energy= -0.0315493986 DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06 NORM(A)= 0.10508814D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05. RLE energy= -0.0315502156 DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07 NORM(A)= 0.10508844D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05. RLE energy= -0.0315501191 DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07 NORM(A)= 0.10508841D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05. RLE energy= -0.0315501405 DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08 NORM(A)= 0.10508842D+01 CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 3 3 6 6 -0.117115D+00 ABAB 3 3 5 5 -0.117115D+00 Largest amplitude= 1.17D-01 Time for triples= 4.64 seconds. T4(CCSD)= -0.54591327D-04 T5(CCSD)= -0.55206098D-06 CCSD(T)= -0.14901426259D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 7.8 (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 (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -2.44881 -2.44853 -0.17944 Alpha virt. eigenvalues -- 0.00778 0.03237 0.03237 0.04457 0.06668 Alpha virt. eigenvalues -- 0.06668 0.08454 0.14299 0.16330 0.16330 Alpha virt. eigenvalues -- 0.17604 0.21560 0.21560 0.25449 0.32769 Alpha virt. eigenvalues -- 0.34455 0.34455 0.37163 0.37163 0.42169 Alpha virt. eigenvalues -- 0.42169 0.47795 0.54348 0.54348 0.87865 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V Eigenvalues -- -2.44881 -2.44853 -0.17944 0.00778 0.03237 1 1 Li 1S 0.70647 0.70648 -0.13341 -0.06522 0.00000 2 2S 0.00668 0.00301 0.27723 0.18329 0.00000 3 3S -0.00265 -0.01689 0.27920 -0.83042 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 6 4PZ 0.00142 0.00777 -0.10271 0.09914 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 9 5PZ -0.00084 0.00434 -0.00185 0.88750 0.00000 10 6D 0 0.00032 -0.00294 0.00691 -0.00211 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00393 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.70647 -0.70648 -0.13341 0.06522 0.00000 16 2S 0.00668 -0.00301 0.27723 -0.18329 0.00000 17 3S -0.00265 0.01689 0.27920 0.83042 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 20 4PZ -0.00142 0.00777 0.10271 0.09914 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 23 5PZ 0.00084 0.00434 0.00185 0.88750 0.00000 24 6D 0 0.00032 0.00294 0.00691 0.00211 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00393 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.03237 0.04457 0.06668 0.06668 0.08454 1 1 Li 1S 0.00000 0.00730 0.00000 0.00000 -0.12700 2 2S 0.00000 -0.13804 0.00000 0.00000 -0.02217 3 3S 0.00000 0.53885 0.00000 0.00000 5.35640 4 4PX 0.11300 0.00000 0.01260 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.01260 0.00000 6 4PZ 0.00000 0.10816 0.00000 0.00000 0.07066 7 5PX 0.46728 0.00000 1.34095 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 1.34095 0.00000 9 5PZ 0.00000 0.81132 0.00000 0.00000 -2.58431 10 6D 0 0.00000 -0.00243 0.00000 0.00000 0.07061 11 6D+1 0.00393 0.00000 0.00508 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.00000 0.00730 0.00000 0.00000 0.12700 16 2S 0.00000 -0.13804 0.00000 0.00000 0.02217 17 3S 0.00000 0.53885 0.00000 0.00000 -5.35640 18 4PX 0.11300 0.00000 -0.01260 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 -0.01260 0.00000 20 4PZ 0.00000 -0.10816 0.00000 0.00000 0.07066 21 5PX 0.46728 0.00000 -1.34095 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 -1.34095 0.00000 23 5PZ 0.00000 -0.81132 0.00000 0.00000 -2.58431 24 6D 0 0.00000 -0.00243 0.00000 0.00000 -0.07061 25 6D+1 -0.00393 0.00000 0.00508 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.14299 0.16330 0.16330 0.17604 0.21560 1 1 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 2 2S 0.69854 0.00000 0.00000 1.12900 0.00000 3 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 4 4PX 0.00000 0.00000 0.81881 0.00000 -0.95070 5 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 6 4PZ -0.56435 0.00000 0.00000 0.55991 0.00000 7 5PX 0.00000 0.00000 -0.55268 0.00000 0.95837 8 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 9 5PZ 0.93161 0.00000 0.00000 -0.28374 0.00000 10 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 11 6D+1 0.00000 0.00000 -0.01284 0.00000 -0.15822 12 6D-1 0.00000 -0.01284 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 16 2S 0.69854 0.00000 0.00000 1.12900 0.00000 17 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 18 4PX 0.00000 0.00000 0.81881 0.00000 0.95070 19 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 20 4PZ 0.56435 0.00000 0.00000 -0.55991 0.00000 21 5PX 0.00000 0.00000 -0.55268 0.00000 -0.95837 22 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 23 5PZ -0.93161 0.00000 0.00000 0.28374 0.00000 24 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 25 6D+1 0.00000 0.00000 0.01284 0.00000 -0.15822 26 6D-1 0.00000 0.01284 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.21560 0.25449 0.32769 0.34455 0.34455 1 1 Li 1S 0.00000 -0.10281 -0.03356 0.00000 0.00000 2 2S 0.00000 -1.20945 -1.24467 0.00000 0.00000 3 3S 0.00000 6.10933 5.54527 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.95070 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.95837 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 10 6D 0 0.00000 -0.12491 0.60038 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 15 2 Li 1S 0.00000 0.10281 0.03356 0.00000 0.00000 16 2S 0.00000 1.20945 1.24467 0.00000 0.00000 17 3S 0.00000 -6.10933 -5.54527 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.95070 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.95837 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 24 6D 0 0.00000 0.12491 -0.60038 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 0.37163 0.37163 0.42169 0.42169 0.47795 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 2 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 3 3S 0.00000 0.00000 0.00000 0.00000 0.36669 4 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 5 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.09487 7 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 8 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.41414 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 11 6D+1 0.00000 0.61243 0.00000 0.00000 0.00000 12 6D-1 0.61243 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.78778 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.78778 0.00000 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 16 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 17 3S 0.00000 0.00000 0.00000 0.00000 0.36669 18 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 19 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09487 21 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 22 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.41414 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 25 6D+1 0.00000 -0.61243 0.00000 0.00000 0.00000 26 6D-1 -0.61243 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 -0.78778 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 -0.78778 0.00000 26 27 28 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.54348 0.54348 0.87865 1 1 Li 1S 0.00000 0.00000 0.27497 2 2S 0.00000 0.00000 2.90575 3 3S 0.00000 0.00000 -0.09719 4 4PX 0.00000 -0.66610 0.00000 5 4PY -0.66610 0.00000 0.00000 6 4PZ 0.00000 0.00000 -2.84539 7 5PX 0.00000 -0.09923 0.00000 8 5PY -0.09923 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.16274 10 6D 0 0.00000 0.00000 1.42314 11 6D+1 0.00000 1.15947 0.00000 12 6D-1 1.15947 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 15 2 Li 1S 0.00000 0.00000 -0.27497 16 2S 0.00000 0.00000 -2.90575 17 3S 0.00000 0.00000 0.09719 18 4PX 0.00000 0.66610 0.00000 19 4PY 0.66610 0.00000 0.00000 20 4PZ 0.00000 0.00000 -2.84539 21 5PX 0.00000 0.09923 0.00000 22 5PY 0.09923 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.16274 24 6D 0 0.00000 0.00000 -1.42314 25 6D+1 0.00000 1.15947 0.00000 26 6D-1 1.15947 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Li 1S 1.01602 2 2S -0.03013 0.07691 3 3S -0.05106 0.07733 0.07824 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.01061 7 5PX 0.00000 0.00000 8 5PY 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0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.07691 17 3S 0.07733 0.07824 18 4PX 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.00000 22 5PY 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00002 24 6D 0 0.00000 0.00000 0.00003 0.00006 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00000 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Li 1S 1.01602 2 2S -0.03013 0.07691 3 3S -0.05106 0.07733 0.07824 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.01061 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 9 5PZ 0.00022 0.00000 0.00000 0.00002 10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138 16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193 17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000 24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.07691 17 3S 0.07733 0.07824 18 4PX 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.00000 22 5PY 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00002 24 6D 0 0.00000 0.00000 0.00003 0.00006 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00000 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 2.03203 2 2S -0.00786 0.15382 3 3S -0.01613 0.13320 0.15649 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.00000 -0.00374 -0.00418 0.00000 0.00000 16 2S -0.00374 0.06233 0.07877 0.00000 0.00000 17 3S -0.00418 0.07877 0.10721 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00203 0.02760 0.01964 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00081 0.00064 0.00053 0.00000 0.00000 24 6D 0 0.00037 0.00105 0.00036 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.02122 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 9 5PZ 0.00028 0.00000 0.00000 0.00005 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S -0.00203 0.00000 0.00000 0.00081 0.00037 16 2S 0.02760 0.00000 0.00000 0.00064 0.00105 17 3S 0.01964 0.00000 0.00000 0.00053 0.00036 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00766 0.00000 0.00000 0.00000 0.00021 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 24 6D 0 0.00021 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 2.03203 16 2S 0.00000 0.00000 0.00000 0.00000 -0.00786 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01613 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.15382 17 3S 0.13320 0.15649 18 4PX 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02122 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00028 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.00000 22 5PY 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00005 24 6D 0 0.00000 0.00000 0.00000 0.00011 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00000 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.99928 0.99964 0.99964 0.00000 2 2S 0.44581 0.22291 0.22291 0.00000 3 3S 0.47589 0.23795 0.23795 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.07459 0.03730 0.03730 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00232 0.00116 0.00116 0.00000 10 6D 0 0.00211 0.00106 0.00106 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 Li 1S 1.99928 0.99964 0.99964 0.00000 16 2S 0.44581 0.22291 0.22291 0.00000 17 3S 0.47589 0.23795 0.23795 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.07459 0.03730 0.03730 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00232 0.00116 0.00116 0.00000 24 6D 0 0.00211 0.00106 0.00106 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.582701 0.417299 2 Li 0.417299 2.582701 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 Li 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.000000 0.000000 2 Li 0.000000 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 2 Li 0.000000 0.000000 Electronic spatial extent (au): = 65.7038 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= -16.3032 YY= -16.3032 ZZ= -2.4132 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6300 YY= -4.6300 ZZ= 9.2600 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= -82.2995 YYYY= -82.2995 ZZZZ= -117.7102 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.4332 XXZZ= -38.7077 YYZZ= -38.7077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.750130491837D+00 E-N=-3.801060534651D+01 KE= 1.492427837502D+01 Symmetry AG KE= 7.698108450038D+00 Symmetry B1G KE=-1.469424006434D-53 Symmetry B2G KE= 4.865770321790D-34 Symmetry B3G KE= 4.865770321790D-34 Symmetry AU KE= 1.194117468439D-53 Symmetry B1U KE= 7.226169924986D+00 Symmetry B2U KE= 2.763197646647D-35 Symmetry B3U KE= 2.763197646647D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -2.448813 3.609786 2 (SGU)--O -2.448532 3.613085 3 (SGG)--O -0.179443 0.239268 4 (SGU)--V 0.007776 0.100589 5 (PIU)--V 0.032371 0.068150 6 (PIU)--V 0.032371 0.068150 7 (SGG)--V 0.044574 0.088993 8 (PIG)--V 0.066681 0.081398 9 (PIG)--V 0.066681 0.081398 10 (SGU)--V 0.084541 0.221283 11 (SGG)--V 0.142993 0.231096 12 (PIU)--V 0.163295 0.288465 13 (PIU)--V 0.163295 0.288465 14 (SGG)--V 0.176038 0.301260 15 (PIG)--V 0.215600 0.368475 16 (PIG)--V 0.215600 0.368475 17 (SGU)--V 0.254492 0.374110 18 (SGU)--V 0.327687 0.434137 19 (DLTG)--V 0.344546 0.400625 20 (DLTG)--V 0.344546 0.400625 21 (PIU)--V 0.371633 0.448023 22 (PIU)--V 0.371633 0.448023 23 (DLTU)--V 0.421687 0.482605 24 (DLTU)--V 0.421687 0.482605 25 (SGG)--V 0.477952 0.591360 26 (PIG)--V 0.543484 0.638073 27 (PIG)--V 0.543484 0.638073 28 (SGU)--V 0.878655 1.266375 Total kinetic energy from orbitals= 1.492427837502D+01 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 Li(7) 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 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 13:44:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, 1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698 21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\ MP4SDQ=-14.899057\CCSD=-14.9013711\CCSD(T)=-14.9014263\RMSD=2.309e-09\ PG=D*H [C*(Li1.Li1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:44:18 2019.