Entering Gaussian System, Link 0=g09 Input=Li.inp Output=Li.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35636.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35637. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Apr-2019 ****************************************** --------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:13:28 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Li NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 7 AtmWgt= 7.0160045 NucSpn= 3 AtZEff= 0.0000000 NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 Leave Link 101 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Li(2) Framework group OH[O(Li)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 9 1.00 Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 S 9 1.00 Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 S 1 1.00 Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 P 1 1.00 Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.5988000000D+04 0.1746665620D-03 0.8989000000D+03 0.1348687098D-02 0.2059000000D+03 0.6961571010D-02 0.5924000000D+02 0.2742024687D-01 0.1987000000D+02 0.8698793269D-01 0.7406000000D+01 0.2118377189D+00 0.2930000000D+01 0.3948138846D+00 0.1189000000D+01 0.4034615581D+00 Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2059000000D+03 0.6657355503D-04 0.5924000000D+02 -0.3177819442D-03 0.1987000000D+02 -0.8127802512D-03 0.7406000000D+01 -0.1693763873D-01 0.2930000000D+01 -0.5309571794D-01 0.1189000000D+01 -0.3079847608D+00 0.4798000000D+00 -0.6765232842D+00 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1974000000D+01 0.1000000000D+01 Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.6830000000D+00 0.1000000000D+01 Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.7320000000D+01 0.1000000000D+01 Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.1875000000D+01 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.4912000000D+01 0.1000000000D+01 Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1829000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 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 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 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 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 68 primitive gaussians, 49 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 43 RedAO= T EigKep= 3.99D-03 NBF= 12 3 3 3 1 7 7 7 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7 Leave Link 302 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -7.38862826047932 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Tue Apr 9 11:13:29 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=2437568. IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120 LenX= 33401120 LenY= 33398278 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.42859559197965 DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.42859559197965 IErMin= 1 ErrMin= 3.75D-02 ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.71D-03 MaxDP=5.58D-02 OVMax= 2.10D-02 Cycle 2 Pass 1 IDiag 1: E= -7.43050900340428 Delta-E= -0.001913411425 Rises=F Damp=T DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.43050900340428 IErMin= 2 ErrMin= 2.04D-02 ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 6.36D-03 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.938D+00 0.194D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=3.92D-02 DE=-1.91D-03 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: E= -7.43266025712151 Delta-E= -0.002151253717 Rises=F Damp=F DIIS: error= 9.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.43266025712151 IErMin= 3 ErrMin= 9.78D-04 ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 Coeff-Com: -0.106D+00 0.161D+00 0.945D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D+00 0.159D+00 0.945D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.67D-04 MaxDP=1.96D-02 DE=-2.15D-03 OVMax= 7.77D-03 Cycle 4 Pass 1 IDiag 1: E= -7.43267880916640 Delta-E= -0.000018552045 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.43267880916640 IErMin= 4 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 6.44D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.671D-02 0.160D-01-0.145D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.671D-02 0.160D-01-0.145D+00 0.114D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=3.26D-03 DE=-1.86D-05 OVMax= 1.43D-03 Cycle 5 Pass 1 IDiag 1: E= -7.43267926391373 Delta-E= -0.000000454747 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.43267926391373 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01 Coeff: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=2.81D-04 DE=-4.55D-07 OVMax= 1.44D-04 Cycle 6 Pass 1 IDiag 1: E= -7.43267926826632 Delta-E= -0.000000004353 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.43267926826632 IErMin= 6 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01 Coeff: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=1.62D-05 DE=-4.35D-09 OVMax= 8.00D-06 Cycle 7 Pass 1 IDiag 1: E= -7.43267926827910 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.43267926827910 IErMin= 7 ErrMin= 3.54D-08 ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-15 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01 Coeff-Com: 0.107D+01 Coeff: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01 Coeff: 0.107D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.01D-06 DE=-1.28D-11 OVMax= 4.32D-07 Cycle 8 Pass 1 IDiag 1: E= -7.43267926827914 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.49D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.43267926827914 IErMin= 8 ErrMin= 4.49D-09 ErrMax= 4.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-17 BMatP= 7.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02 Coeff: -0.102D+00 0.110D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=1.18D-07 DE=-4.09D-14 OVMax= 4.88D-08 SCF Done: E(ROHF) = -7.43267926828 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.432781631325D+00 PE=-1.714647149853D+01 EE= 2.281010598927D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Apr 9 11:13:29 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= 48 NOp2=8 NOpUse= 48 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Range of M.O.s used for correlation: 1 43 NBasis= 43 NAE= 2 NBE= 1 NFC= 0 NFV= 0 NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.14176174D+02 **** Warning!!: The largest beta MO coefficient is 0.14167867D+02 Singles contribution to E2= -0.1618544776D-04 Leave Link 801 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 33295986 LASXX= 10264 LTotXX= 10264 LenRXX= 10264 LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350 NonZer= 114380 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 836510 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 1 LenV= 33295986 LASXX= 5211 LTotXX= 5211 LenRXX= 5211 LTotAB= 5239 MaxLAS= 52675 LenRXY= 52675 NonZer= 57190 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 778782 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7838208259D-04 E2= -0.4480552841D-03 alpha-beta T2 = 0.2596184748D-02 E2= -0.3672335317D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1001338181D+01 E2 = -0.3718759391D-01 EUMP2 = -0.74698668621851D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.74326792683D+01 E(PMP2)= -0.74698668622D+01 Leave Link 804 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.6 (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=2396236. 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. MP4(R+Q)= 0.39458597D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 3.6961596D-04 conv= 1.00D-05. RLE energy= -0.0370887601 E3= -0.38463115D-02 EROMP3= -0.74737131737D+01 E4(SDQ)= -0.44663355D-03 ROMP4(SDQ)= -0.74741598072D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.37088494E-01 E(Corr)= -7.4697677624 NORM(A)= 0.10013282D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.1021775D-02 conv= 1.00D-05. RLE energy= -0.0372461444 DE(Corr)= -0.40922566E-01 E(CORR)= -7.4736018342 Delta=-3.83D-03 NORM(A)= 0.10013422D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.0659774D-02 conv= 1.00D-05. RLE energy= -0.0391885189 DE(Corr)= -0.40943962E-01 E(CORR)= -7.4736232301 Delta=-2.14D-05 NORM(A)= 0.10015307D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.9313965D-03 conv= 1.00D-05. RLE energy= -0.0424328346 DE(Corr)= -0.41215350E-01 E(CORR)= -7.4738946181 Delta=-2.71D-04 NORM(A)= 0.10019042D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.1802916D-03 conv= 1.00D-05. RLE energy= -0.0420483242 DE(Corr)= -0.41669889E-01 E(CORR)= -7.4743491569 Delta=-4.55D-04 NORM(A)= 0.10018594D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.2433997D-03 conv= 1.00D-05. RLE energy= -0.0415461554 DE(Corr)= -0.41616402E-01 E(CORR)= -7.4742956704 Delta= 5.35D-05 NORM(A)= 0.10017987D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.1526212D-06 conv= 1.00D-05. RLE energy= -0.0415463926 DE(Corr)= -0.41546345E-01 E(CORR)= -7.4742256131 Delta= 7.01D-05 NORM(A)= 0.10017988D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 3.9867007D-07 conv= 1.00D-05. RLE energy= -0.0415463822 DE(Corr)= -0.41546382E-01 E(CORR)= -7.4742256506 Delta=-3.74D-08 NORM(A)= 0.10017988D+01 CI/CC converged in 8 iterations to DelEn=-3.74D-08 Conv= 1.00D-07 ErrA1= 3.99D-07 Conv= 1.00D-05 Largest amplitude= 1.86D-02 Time for triples= 4.20 seconds. T4(CCSD)= -0.22189131D-04 T5(CCSD)= 0.75101126D-07 CCSD(T)= -0.74742477646D+01 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:14:01 2019, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -2.48483 -0.19631 Alpha virt. eigenvalues -- 0.02149 0.02149 0.02149 0.11017 0.11017 Alpha virt. eigenvalues -- 0.11017 0.12170 0.21916 0.21916 0.21916 Alpha virt. eigenvalues -- 0.21916 0.21916 0.43746 0.43746 0.43746 Alpha virt. eigenvalues -- 0.72163 0.72163 0.72163 0.72163 0.72163 Alpha virt. eigenvalues -- 0.74417 0.74417 0.74417 0.74417 0.74417 Alpha virt. eigenvalues -- 0.74417 0.74417 0.95952 3.41506 3.41506 Alpha virt. eigenvalues -- 3.41506 3.57598 14.85251 14.85251 14.85251 Alpha virt. eigenvalues -- 14.85251 14.85251 15.71728 18.21959 18.21959 Alpha virt. eigenvalues -- 18.21959 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -2.48483 -0.19631 0.02149 0.02149 0.02149 1 1 Li 1S 0.75998 -0.11997 0.00000 0.00000 0.00000 2 2S -0.28233 0.15677 0.00000 0.00000 0.00000 3 3S 0.00539 0.56648 0.00000 0.00000 0.00000 4 4S -0.00132 0.53117 0.00000 0.00000 0.00000 5 5S 0.00000 -0.00070 0.00000 0.00000 0.00000 6 6S -0.00017 -0.00747 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.11927 8 7PY 0.00000 0.00000 0.00000 0.11927 0.00000 9 7PZ 0.00000 0.00000 0.11927 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.01678 11 8PY 0.00000 0.00000 0.00000 -0.01678 0.00000 12 8PZ 0.00000 0.00000 -0.01678 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.97393 14 9PY 0.00000 0.00000 0.00000 0.97393 0.00000 15 9PZ 0.00000 0.00000 0.97393 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00043 17 10PY 0.00000 0.00000 0.00000 0.00043 0.00000 18 10PZ 0.00000 0.00000 0.00043 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00325 20 11PY 0.00000 0.00000 0.00000 -0.00325 0.00000 21 11PZ 0.00000 0.00000 -0.00325 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V Eigenvalues -- 0.11017 0.11017 0.11017 0.12170 0.21916 1 1 Li 1S 0.00000 0.00000 0.00000 -0.05335 0.00000 2 2S 0.00000 0.00000 0.00000 1.29460 0.00000 3 3S 0.00000 0.00000 0.00000 2.13436 0.00000 4 4S 0.00000 0.00000 0.00000 -1.92426 0.00000 5 5S 0.00000 0.00000 0.00000 0.14406 0.00000 6 6S 0.00000 0.00000 0.00000 0.81780 0.00000 7 7PX 0.00000 0.08327 0.00000 0.00000 0.00000 8 7PY 0.08327 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.08327 0.00000 0.00000 10 8PX 0.00000 1.39799 0.00000 0.00000 0.00000 11 8PY 1.39799 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 1.39799 0.00000 0.00000 13 9PX 0.00000 -1.12947 0.00000 0.00000 0.00000 14 9PY -1.12947 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 -1.12947 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.01467 0.00000 0.00000 0.00000 20 11PY 0.01467 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.01467 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--V (T2G)--V (EG)--V (T2G)--V (T1U)--V Eigenvalues -- 0.21916 0.21916 0.21916 0.21916 0.43746 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 -1.44897 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 1.49519 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.63010 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00214 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.07869 22 12D 0 0.00000 0.00000 -0.20537 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 -0.22756 0.00000 24 12D-1 0.00000 -0.22756 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.09802 0.00000 0.00000 26 12D-2 -0.22756 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 1.04278 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 1.15545 0.00000 29 13D-1 0.00000 1.15545 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 -0.49769 0.00000 0.00000 31 13D-2 1.15545 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00044 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00049 0.00000 34 14D-1 0.00000 0.00049 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 -0.00021 0.00000 0.00000 36 14D-2 0.00049 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--V (T1U)--V (T2G)--V (EG)--V (T2G)--V Eigenvalues -- 0.43746 0.43746 0.72163 0.72163 0.72163 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX -1.44897 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 -1.44897 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 1.49519 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 1.49519 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX -0.63010 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 -0.63010 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX -0.00214 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 -0.00214 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.07869 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.07869 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 1.43761 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 1.45856 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 -0.24635 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 1.45856 27 13D 0 0.00000 0.00000 0.00000 -0.90570 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 -0.91890 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.15520 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.91890 32 14D 0 0.00000 0.00000 0.00000 0.00219 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00222 0.00000 0.00000 35 14D+2 0.00000 0.00000 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0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 13D 0 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50440 0.75608 0.74832 0.00776 2 2S 0.47542 0.22506 0.25036 -0.02530 3 3S 0.51665 0.51496 0.00169 0.51327 4 4S 0.50481 0.50502 -0.00022 0.50524 5 5S 0.00004 0.00004 0.00000 0.00004 6 6S -0.00131 -0.00116 -0.00015 -0.00101 7 7PX 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Li 3.000000 Atomic-Atomic Spin Densities. 1 1 Li 1.000000 Mulliken charges and spin densities: 1 2 1 Li 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 1.000000 Electronic spatial extent (au): = 18.6033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3407 YY= -8.3407 ZZ= -8.3407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.2258 YYYY= -42.2258 ZZZZ= -42.2258 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.0753 XXZZ= -14.0753 YYZZ= -14.0753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.714647152061D+01 KE= 7.432781631325D+00 Symmetry AG KE= 7.432781631325D+00 Symmetry B1G KE= 1.023173478093D-61 Symmetry B2G KE= 7.479548970810D-62 Symmetry B3G KE= 1.277787909420D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -2.484829 3.611956 2 (A1G)--O -0.196306 0.208869 3 (T1U)--V 0.021487 0.059521 4 (T1U)--V 0.021487 0.059521 5 (T1U)--V 0.021487 0.059521 6 (T1U)--V 0.110170 0.196873 7 (T1U)--V 0.110170 0.196873 8 (T1U)--V 0.110170 0.196873 9 (A1G)--V 0.121704 0.267737 10 (EG)--V 0.219155 0.256292 11 (T2G)--V 0.219155 0.256292 12 (T2G)--V 0.219155 0.256292 13 (EG)--V 0.219155 0.256292 14 (T2G)--V 0.219155 0.256292 15 (T1U)--V 0.437463 0.710991 16 (T1U)--V 0.437463 0.710991 17 (T1U)--V 0.437463 0.710991 18 (T2G)--V 0.721632 0.857822 19 (EG)--V 0.721632 0.857822 20 (T2G)--V 0.721632 0.857822 21 (T2G)--V 0.721632 0.857822 22 (EG)--V 0.721632 0.857822 23 V 0.744173 0.823050 24 V 0.744173 0.823050 25 V 0.744173 0.823050 26 V 0.744173 0.823050 27 V 0.744173 0.823050 28 V 0.744173 0.823050 29 (A2U)--V 0.744173 0.823050 30 (A1G)--V 0.959518 1.851547 31 (T1U)--V 3.415059 4.971174 32 (T1U)--V 3.415059 4.971174 33 (T1U)--V 3.415059 4.971174 34 (A1G)--V 3.575984 5.784325 35 (EG)--V 14.852506 17.216812 36 (T2G)--V 14.852506 17.216812 37 (EG)--V 14.852506 17.216812 38 (T2G)--V 14.852506 17.216812 39 (T2G)--V 14.852506 17.216812 40 (A1G)--V 15.717280 26.432478 41 (T1U)--V 18.219595 22.917456 42 (T1U)--V 18.219595 22.917456 43 (T1U)--V 18.219595 22.917456 Total kinetic energy from orbitals= 7.641650334297D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.16340 283.87868 101.29497 94.69174 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\ #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\ \Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326793\MP2=-7.4698669\MP3 =-7.4737132\PUHF=-7.4326793\PMP2-0=-7.4698669\MP4SDQ=-7.4741598\CCSD=- 7.4742257\CCSD(T)=-7.4742478\RMSD=2.887e-09\PG=OH [O(Li1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:14:02 2019.