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/43352/Gau-7412.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7413. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:03:50 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 Fri Apr 5 16:03:50 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 Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 50 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 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 0.8634540000D-02 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 0.5627360000D-02 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 0.1239000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617 0.7236143000D-01 0.1000000000D+01 Atom Li2 Shell 10 S 7 bf 24 - 24 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 11 S 6 bf 25 - 25 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 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.571236842617 0.2805000000D-01 0.1000000000D+01 Atom Li2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -2.571236842617 0.8634540000D-02 0.1000000000D+01 Atom Li2 Shell 14 P 3 bf 28 - 30 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 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.571236842617 0.2403000000D-01 0.1000000000D+01 Atom Li2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.571236842617 0.5627360000D-02 0.1000000000D+01 Atom Li2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -2.571236842617 0.1239000000D+00 0.1000000000D+01 Atom Li2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -2.571236842617 0.7236143000D-01 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 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. 46 basis functions, 84 primitive gaussians, 50 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 Fri Apr 5 16:03:50 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= 46 RedAO= T EigKep= 1.65D-03 NBF= 11 2 5 5 2 11 5 5 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 Leave Link 302 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:03:50 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.63D-03 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= -14.8377769048999 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Fri Apr 5 16:03:51 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=1456075. IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 LenX= 33366641 LenY= 33363700 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -14.8596724072452 DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -14.8596724072452 IErMin= 1 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 3.78D-03 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-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=2.86D-03 MaxDP=2.96D-02 OVMax= 1.00D-01 Cycle 2 Pass 1 IDiag 1: E= -14.8640156314413 Delta-E= -0.004343224196 Rises=F Damp=T DIIS: error= 8.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -14.8640156314413 IErMin= 2 ErrMin= 8.07D-03 ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 3.78D-03 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02 Coeff-Com: -0.124D+01 0.224D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.97D-03 MaxDP=1.65D-02 DE=-4.34D-03 OVMax= 3.36D-02 Cycle 3 Pass 1 IDiag 1: E= -14.8700684243343 Delta-E= -0.006052792893 Rises=F Damp=F DIIS: error= 9.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -14.8700684243343 IErMin= 3 ErrMin= 9.30D-04 ErrMax= 9.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.30D-03 Coeff-Com: 0.660D+00-0.120D+01 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.654D+00-0.119D+01 0.154D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=2.81D-03 DE=-6.05D-03 OVMax= 1.40D-02 Cycle 4 Pass 1 IDiag 1: E= -14.8701452562177 Delta-E= -0.000076831883 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -14.8701452562177 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 9.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.223D+00 0.408D+00-0.584D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D+00 0.408D+00-0.583D+00 0.140D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=3.40D-04 DE=-7.68D-05 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: E= -14.8701466956946 Delta-E= -0.000001439477 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -14.8701466956946 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01 Coeff: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=1.02D-04 DE=-1.44D-06 OVMax= 4.12D-04 Cycle 6 Pass 1 IDiag 1: E= -14.8701467607473 Delta-E= -0.000000065053 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -14.8701467607473 IErMin= 6 ErrMin= 3.58D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01 Coeff: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=2.86D-05 DE=-6.51D-08 OVMax= 8.42D-05 Cycle 7 Pass 1 IDiag 1: E= -14.8701467629020 Delta-E= -0.000000002155 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -14.8701467629020 IErMin= 7 ErrMin= 4.40D-07 ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00 Coeff-Com: 0.121D+01 Coeff: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00 Coeff: 0.121D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=4.81D-06 DE=-2.15D-09 OVMax= 1.07D-05 Cycle 8 Pass 1 IDiag 1: E= -14.8701467629363 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -14.8701467629363 IErMin= 8 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01 Coeff-Com: -0.301D+00 0.125D+01 Coeff: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01 Coeff: -0.301D+00 0.125D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.26D-07 DE=-3.43D-11 OVMax= 5.60D-07 Cycle 9 Pass 1 IDiag 1: E= -14.8701467629364 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.72D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -14.8701467629364 IErMin= 9 ErrMin= 8.72D-09 ErrMax= 8.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-16 BMatP= 1.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02 Coeff-Com: 0.419D-01-0.314D+00 0.128D+01 Coeff: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02 Coeff: 0.419D-01-0.314D+00 0.128D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=2.62D-08 DE=-9.95D-14 OVMax= 1.24D-07 SCF Done: E(ROHF) = -14.8701467629 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.9973 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.491107488705D+01 PE=-3.798740980460D+01 EE= 6.456057662774D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 16:03:51 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= 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 46 NBasis= 46 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 46 NOA= 3 NOB= 3 NVA= 43 NVB= 43 **** Warning!!: The largest alpha MO coefficient is 0.11212211D+02 **** Warning!!: The largest beta MO coefficient is 0.11212211D+02 Singles contribution to E2= -0.1042612695D-15 Leave Link 801 at Fri Apr 5 16:03:51 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= 33342057 LASXX= 18674 LTotXX= 18674 LenRXX= 39363 LTotAB= 20689 MaxLAS= 100464 LenRXY= 0 NonZer= 58037 LenScr= 720896 LnRSAI= 100464 LnScr1= 720896 LExtra= 0 Total= 1581619 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= 33342057 LASXX= 18674 LTotXX= 18674 LenRXX= 36406 LTotAB= 17732 MaxLAS= 100464 LenRXY= 0 NonZer= 55080 LenScr= 720896 LnRSAI= 100464 LnScr1= 720896 LExtra= 0 Total= 1578662 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 = 0.1770108380D-04 E2= -0.5807127894D-04 alpha-beta T2 = 0.3278158724D-01 E2= -0.2023783055D-01 beta-beta T2 = 0.1770108380D-04 E2= -0.5807127894D-04 ANorm= 0.1016276040D+01 E2 = -0.2035397311D-01 EUMP2 = -0.14890500736042D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14870146763D+02 E(PMP2)= -0.14890500736D+02 Leave Link 804 at Fri Apr 5 16:03:52 2019, MaxMem= 33554432 cpu: 0.3 (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=1410927. 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= 1081 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)= 0.69891236D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.1948794D-03 conv= 1.00D-05. RLE energy= -0.0197225774 E3= -0.63375144D-02 EROMP3= -0.14896838250D+02 E4(SDQ)= -0.27148737D-02 ROMP4(SDQ)= -0.14899553124D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19702364E-01 E(Corr)= -14.889849127 NORM(A)= 0.10151438D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 8.1654504D-02 conv= 1.00D-05. RLE energy= -0.0202338111 DE(Corr)= -0.25850135E-01 E(CORR)= -14.895996898 Delta=-6.15D-03 NORM(A)= 0.10160772D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 7.8179220D-02 conv= 1.00D-05. RLE energy= -0.0228675398 DE(Corr)= -0.26088050E-01 E(CORR)= -14.896234813 Delta=-2.38D-04 NORM(A)= 0.10217950D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 6.1289999D-02 conv= 1.00D-05. RLE energy= -0.0477088893 DE(Corr)= -0.27385493E-01 E(CORR)= -14.897532256 Delta=-1.30D-03 NORM(A)= 0.11356609D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2186996D-01 conv= 1.00D-05. RLE energy= -0.0420403236 DE(Corr)= -0.38653609E-01 E(CORR)= -14.908800372 Delta=-1.13D-02 NORM(A)= 0.11006675D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 7.6543470D-02 conv= 1.00D-05. RLE energy= -0.0311592433 DE(Corr)= -0.36290175E-01 E(CORR)= -14.906436938 Delta= 2.36D-03 NORM(A)= 0.10485287D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.2373596D-03 conv= 1.00D-05. RLE energy= -0.0326629215 DE(Corr)= -0.31448915E-01 E(CORR)= -14.901595678 Delta= 4.84D-03 NORM(A)= 0.10553264D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 6.9193689D-03 conv= 1.00D-05. RLE energy= -0.0316841240 DE(Corr)= -0.32183313E-01 E(CORR)= -14.902330076 Delta=-7.34D-04 NORM(A)= 0.10508721D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.2553447D-04 conv= 1.00D-05. RLE energy= -0.0317329312 DE(Corr)= -0.31707949E-01 E(CORR)= -14.901854711 Delta= 4.75D-04 NORM(A)= 0.10510921D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.0403069D-04 conv= 1.00D-05. RLE energy= -0.0317279764 DE(Corr)= -0.31730756E-01 E(CORR)= -14.901877519 Delta=-2.28D-05 NORM(A)= 0.10510684D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 3.6490496D-05 conv= 1.00D-05. RLE energy= -0.0317285256 DE(Corr)= -0.31728367E-01 E(CORR)= -14.901875130 Delta= 2.39D-06 NORM(A)= 0.10510697D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.6102113D-06 conv= 1.00D-05. RLE energy= -0.0317289388 DE(Corr)= -0.31728717E-01 E(CORR)= -14.901875480 Delta=-3.51D-07 NORM(A)= 0.10510713D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.0724714D-06 conv= 1.00D-05. RLE energy= -0.0317289163 DE(Corr)= -0.31728910E-01 E(CORR)= -14.901875673 Delta=-1.93D-07 NORM(A)= 0.10510713D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.5983122D-06 conv= 1.00D-05. RLE energy= -0.0317289118 DE(Corr)= -0.31728917E-01 E(CORR)= -14.901875680 Delta=-6.80D-09 NORM(A)= 0.10510712D+01 CI/CC converged in 14 iterations to DelEn=-6.80D-09 Conv= 1.00D-07 ErrA1= 1.60D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 3 3 12 12 -0.104217D+00 ABAB 3 3 13 13 -0.104217D+00 Largest amplitude= 1.04D-01 Time for triples= 11.89 seconds. T4(CCSD)= -0.66914408D-04 T5(CCSD)= 0.29859487D-06 CCSD(T)= -0.14901942296D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 15.2 (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 (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -2.45113 -2.45085 -0.18013 Alpha virt. eigenvalues -- 0.00218 0.01162 0.01162 0.01196 0.01565 Alpha virt. eigenvalues -- 0.01822 0.01822 0.02832 0.04215 0.04215 Alpha virt. eigenvalues -- 0.05396 0.05786 0.07358 0.07358 0.10647 Alpha virt. eigenvalues -- 0.15525 0.17242 0.17242 0.18780 0.18780 Alpha virt. eigenvalues -- 0.19664 0.19664 0.20000 0.23532 0.23532 Alpha virt. eigenvalues -- 0.23877 0.24045 0.24045 0.28515 0.34657 Alpha virt. eigenvalues -- 0.34657 0.41164 0.50624 0.53850 0.53850 Alpha virt. eigenvalues -- 0.54539 0.54539 0.60337 0.60337 0.66597 Alpha virt. eigenvalues -- 0.68234 0.68234 0.90272 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V Eigenvalues -- -2.45113 -2.45085 -0.18013 0.00218 0.01162 1 1 Li 1S 0.70667 0.70645 -0.12743 0.05116 0.00000 2 2S 0.00813 0.00311 0.30782 -0.11628 0.00000 3 3S -0.00474 -0.02139 0.24839 0.19357 0.00000 4 4S 0.00115 0.00403 0.01226 0.84302 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.07599 7 5PZ 0.00155 0.00816 -0.10523 -0.07269 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504 10 6PZ -0.00087 0.00572 0.01670 -0.36719 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.49637 13 7PZ 0.00009 -0.00077 -0.01951 -0.50653 0.00000 14 8D 0 0.00070 -0.00157 0.02401 -0.00937 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 -0.00266 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 -0.00076 -0.00173 -0.03567 0.00593 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 0.00643 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 Li 1S 0.70667 -0.70645 -0.12743 -0.05116 0.00000 25 2S 0.00813 -0.00311 0.30782 0.11628 0.00000 26 3S -0.00474 0.02139 0.24839 -0.19357 0.00000 27 4S 0.00115 -0.00403 0.01226 -0.84302 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.07599 30 5PZ -0.00155 0.00816 0.10523 -0.07269 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504 33 6PZ 0.00087 0.00572 -0.01670 -0.36719 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.49637 36 7PZ -0.00009 -0.00077 0.01951 -0.50653 0.00000 37 8D 0 0.00070 0.00157 0.02401 0.00937 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00266 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00076 0.00173 -0.03567 -0.00593 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00643 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.01162 0.01196 0.01565 0.01822 0.01822 1 1 Li 1S 0.00000 0.01714 -0.04206 0.00000 0.00000 2 2S 0.00000 -0.00959 0.12226 0.00000 0.00000 3 3S 0.00000 -0.27341 0.38278 0.00000 0.00000 4 4S 0.00000 0.79159 6.13045 0.00000 0.00000 5 5PX 0.07599 0.00000 0.00000 0.01498 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01498 7 5PZ 0.00000 0.06039 0.07019 0.00000 0.00000 8 6PX -0.00504 0.00000 0.00000 -0.15890 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.15890 10 6PZ 0.00000 -0.06241 -0.29667 0.00000 0.00000 11 7PX 0.49637 0.00000 0.00000 2.74706 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 2.74706 13 7PZ 0.00000 1.63020 -1.51914 0.00000 0.00000 14 8D 0 0.00000 -0.01480 -0.02004 0.00000 0.00000 15 8D+1 -0.00266 0.00000 0.00000 -0.01490 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01490 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 0.03867 0.04824 0.00000 0.00000 20 9D+1 0.00643 0.00000 0.00000 0.04723 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.04723 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 Li 1S 0.00000 0.01714 0.04206 0.00000 0.00000 25 2S 0.00000 -0.00959 -0.12226 0.00000 0.00000 26 3S 0.00000 -0.27341 -0.38278 0.00000 0.00000 27 4S 0.00000 0.79159 -6.13045 0.00000 0.00000 28 5PX 0.07599 0.00000 0.00000 -0.01498 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 -0.01498 30 5PZ 0.00000 -0.06039 0.07019 0.00000 0.00000 31 6PX -0.00504 0.00000 0.00000 0.15890 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.15890 33 6PZ 0.00000 0.06241 -0.29667 0.00000 0.00000 34 7PX 0.49637 0.00000 0.00000 -2.74706 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 -2.74706 36 7PZ 0.00000 -1.63020 -1.51914 0.00000 0.00000 37 8D 0 0.00000 -0.01480 0.02004 0.00000 0.00000 38 8D+1 0.00266 0.00000 0.00000 -0.01490 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01490 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.03867 -0.04824 0.00000 0.00000 43 9D+1 -0.00643 0.00000 0.00000 0.04723 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.04723 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.02832 0.04215 0.04215 0.05396 0.05786 1 1 Li 1S -0.04605 0.00000 0.00000 0.06082 -0.00901 2 2S -0.03475 0.00000 0.00000 -0.10357 -0.06614 3 3S 0.57028 0.00000 0.00000 1.90489 0.91736 4 4S -0.41145 0.00000 0.00000 11.21221 -0.60827 5 5PX 0.00000 0.00000 0.12907 0.00000 0.00000 6 5PY 0.00000 0.12907 0.00000 0.00000 0.00000 7 5PZ -0.04711 0.00000 0.00000 -0.08083 0.11390 8 6PX 0.00000 0.00000 0.55771 0.00000 0.00000 9 6PY 0.00000 0.55771 0.00000 0.00000 0.00000 10 6PZ -0.09347 0.00000 0.00000 -2.35808 0.99220 11 7PX 0.00000 0.00000 -0.36084 0.00000 0.00000 12 7PY 0.00000 -0.36084 0.00000 0.00000 0.00000 13 7PZ 1.40173 0.00000 0.00000 -1.60731 -0.53822 14 8D 0 0.02266 0.00000 0.00000 -0.08487 0.03196 15 8D+1 0.00000 0.00000 -0.02691 0.00000 0.00000 16 8D-1 0.00000 -0.02691 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 -0.03170 0.00000 0.00000 0.15407 -0.06664 20 9D+1 0.00000 0.00000 0.04836 0.00000 0.00000 21 9D-1 0.00000 0.04836 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 2 Li 1S -0.04605 0.00000 0.00000 -0.06082 -0.00901 25 2S -0.03475 0.00000 0.00000 0.10357 -0.06614 26 3S 0.57028 0.00000 0.00000 -1.90489 0.91736 27 4S -0.41145 0.00000 0.00000 -11.21221 -0.60827 28 5PX 0.00000 0.00000 0.12907 0.00000 0.00000 29 5PY 0.00000 0.12907 0.00000 0.00000 0.00000 30 5PZ 0.04711 0.00000 0.00000 -0.08083 -0.11390 31 6PX 0.00000 0.00000 0.55771 0.00000 0.00000 32 6PY 0.00000 0.55771 0.00000 0.00000 0.00000 33 6PZ 0.09347 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0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 -0.00036 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PZ 0.00076 37 8D 0 0.00000 0.00116 38 8D+1 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00151 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00255 43 9D+1 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.99946 0.99973 0.99973 0.00000 2 2S 0.49399 0.24699 0.24699 0.00000 3 3S 0.42239 0.21119 0.21119 0.00000 4 4S 0.01637 0.00818 0.00818 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.07668 0.03834 0.03834 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01175 -0.00588 -0.00588 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00673 0.00337 0.00337 0.00000 14 8D 0 0.00543 0.00271 0.00271 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 -0.00929 -0.00465 -0.00465 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 2 Li 1S 1.99946 0.99973 0.99973 0.00000 25 2S 0.49399 0.24699 0.24699 0.00000 26 3S 0.42239 0.21119 0.21119 0.00000 27 4S 0.01637 0.00818 0.00818 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.07668 0.03834 0.03834 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 33 6PZ -0.01175 -0.00588 -0.00588 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00673 0.00337 0.00337 0.00000 37 8D 0 0.00543 0.00271 0.00271 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00929 -0.00465 -0.00465 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.596865 0.403135 2 Li 0.403135 2.596865 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): = 66.3713 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= -16.7261 YY= -16.7261 ZZ= -2.4653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7536 YY= -4.7536 ZZ= 9.5072 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= -90.3997 YYYY= -90.3997 ZZZZ= -122.2130 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.1332 XXZZ= -41.9735 YYZZ= -41.9735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.750130491837D+00 E-N=-3.798740984972D+01 KE= 1.491107488705D+01 Symmetry AG KE= 7.685414751570D+00 Symmetry B1G KE= 2.351078410294D-52 Symmetry B2G KE= 1.851139355279D-33 Symmetry B3G KE= 1.851139355279D-33 Symmetry AU KE= 1.677910428941D-52 Symmetry B1U KE= 7.225660135482D+00 Symmetry B2U KE= 4.248335141056D-35 Symmetry B3U KE= 4.248335141056D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -2.451132 3.610535 2 (SGU)--O -2.450848 3.612830 3 (SGG)--O -0.180130 0.232172 4 (SGU)--V 0.002182 0.055286 5 (PIU)--V 0.011616 0.017190 6 (PIU)--V 0.011616 0.017190 7 (SGG)--V 0.011962 0.020348 8 (SGU)--V 0.015650 0.052702 9 (PIG)--V 0.018220 0.019003 10 (PIG)--V 0.018220 0.019003 11 (SGG)--V 0.028321 0.046655 12 (PIU)--V 0.042154 0.079262 13 (PIU)--V 0.042154 0.079262 14 (SGU)--V 0.053959 0.106174 15 (SGG)--V 0.057861 0.098129 16 (PIG)--V 0.073585 0.089851 17 (PIG)--V 0.073585 0.089851 18 (SGU)--V 0.106472 0.194362 19 (SGG)--V 0.155254 0.274768 20 (PIU)--V 0.172418 0.281315 21 (PIU)--V 0.172418 0.281315 22 (DLTG)--V 0.187803 0.198194 23 (DLTG)--V 0.187803 0.198194 24 (PIG)--V 0.196642 0.286167 25 (PIG)--V 0.196642 0.286167 26 (SGG)--V 0.199996 0.314299 27 (PIU)--V 0.235317 0.277695 28 (PIU)--V 0.235317 0.277695 29 (SGU)--V 0.238770 0.317058 30 (DLTU)--V 0.240447 0.253537 31 (DLTU)--V 0.240447 0.253537 32 (SGU)--V 0.285146 0.397055 33 (PIG)--V 0.346569 0.478701 34 (PIG)--V 0.346569 0.478701 35 (SGG)--V 0.411638 0.586540 36 (SGU)--V 0.506237 0.658398 37 (PIU)--V 0.538503 0.618213 38 (PIU)--V 0.538503 0.618213 39 (DLTG)--V 0.545390 0.614126 40 (DLTG)--V 0.545390 0.614126 41 (DLTU)--V 0.603371 0.679138 42 (DLTU)--V 0.603371 0.679138 43 (SGG)--V 0.665972 0.828932 44 (PIG)--V 0.682343 0.770681 45 (PIG)--V 0.682343 0.770681 46 (SGU)--V 0.902721 1.246647 Total kinetic energy from orbitals= 1.491107488705D+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 Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Li2\LOOS\05-Apr-201 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint \\G2\\0,1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF= -14.8701468\MP2=-14.8905007\MP3=-14.8968383\PUHF=-14.8701468\PMP2-0=-1 4.8905007\MP4SDQ=-14.8995531\CCSD=-14.9018757\CCSD(T)=-14.9019423\RMSD =3.411e-09\PG=D*H [C*(Li1.Li1)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 16.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:04:41 2019.