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/43350/Gau-34277.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34278. 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-pVTZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=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 14:46:34 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 Fri Apr 5 14:46:34 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 --------------------------------------------------------------------- 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 Fri Apr 5 14:46:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 32 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 0.7594920000D-02 0.1000000000D+01 Atom Li1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.9101490000D-02 0.1000000000D+01 Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.3676776000D-01 0.1000000000D+01 Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.1829000000D+00 0.1000000000D+01 Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.8078950000D-01 0.1000000000D+01 There are 14 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 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 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 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 74 primitive gaussians, 55 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 Fri Apr 5 14:46:35 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= 46 RedAO= T EigKep= 1.52D-01 NBF= 11 3 3 3 2 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 Leave Link 302 at Fri Apr 5 14:46:35 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 14:46:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.59D-03 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= -7.38793360674014 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Fri Apr 5 14:46:36 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2576286. IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 LenX= 33365414 LenY= 33361948 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= -7.42937758248415 DIIS: error= 2.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.42937758248415 IErMin= 1 ErrMin= 2.48D-02 ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-03 BMatP= 5.59D-03 IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.27D-03 MaxDP=3.46D-02 OVMax= 1.78D-02 Cycle 2 Pass 1 IDiag 1: E= -7.43014256889375 Delta-E= -0.000764986410 Rises=F Damp=T DIIS: error= 1.88D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.43014256889375 IErMin= 2 ErrMin= 1.88D-02 ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 5.59D-03 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 Coeff-Com: -0.312D+01 0.412D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.253D+01 0.353D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.33D-03 MaxDP=6.15D-02 DE=-7.65D-04 OVMax= 8.61D-02 Cycle 3 Pass 1 IDiag 1: E= -7.43186000108676 Delta-E= -0.001717432193 Rises=F Damp=F DIIS: error= 3.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.43186000108676 IErMin= 3 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 3.24D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: -0.176D+01 0.230D+01 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.170D+01 0.222D+01 0.484D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=5.61D-02 DE=-1.72D-03 OVMax= 5.34D-02 Cycle 4 Pass 1 IDiag 1: E= -7.43256442554267 Delta-E= -0.000704424456 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.43256442554267 IErMin= 4 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.111D+01 0.145D+01 0.676D-01 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.143D+01 0.667D-01 0.602D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=1.26D-02 DE=-7.04D-04 OVMax= 7.74D-03 Cycle 5 Pass 1 IDiag 1: E= -7.43261862006050 Delta-E= -0.000054194518 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.43261862006050 IErMin= 5 ErrMin= 9.65D-04 ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: -0.333D+00 0.439D+00-0.102D+00-0.921D+00 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.330D+00 0.434D+00-0.101D+00-0.912D+00 0.191D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.13D-04 MaxDP=1.56D-02 DE=-5.42D-05 OVMax= 1.62D-02 Cycle 6 Pass 1 IDiag 1: E= -7.43267744509775 Delta-E= -0.000058825037 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.43267744509775 IErMin= 6 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.445D-03-0.109D-02 0.251D-01-0.137D-01-0.459D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.443D-03-0.108D-02 0.251D-01-0.136D-01-0.458D+00 0.145D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=6.98D-03 DE=-5.88D-05 OVMax= 5.97D-03 Cycle 7 Pass 1 IDiag 1: E= -7.43268212069930 Delta-E= -0.000004675602 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.43268212069930 IErMin= 7 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 6.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.346D-02 0.952D-03 0.295D-02-0.148D-01 0.258D-01 Coeff-Com: 0.986D+00 Coeff: 0.263D-02-0.346D-02 0.952D-03 0.295D-02-0.148D-01 0.258D-01 Coeff: 0.986D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=1.75D-05 DE=-4.68D-06 OVMax= 6.72D-06 Cycle 8 Pass 1 IDiag 1: E= -7.43268212063354 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -7.43268212069930 IErMin= 8 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-04-0.351D-04 0.840D-04 0.316D-04-0.153D-02 0.127D-01 Coeff-Com: -0.177D+00 0.117D+01 Coeff: 0.261D-04-0.351D-04 0.840D-04 0.316D-04-0.153D-02 0.127D-01 Coeff: -0.177D+00 0.117D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=5.52D-05 DE= 6.58D-11 OVMax= 4.90D-05 Cycle 9 Pass 1 IDiag 1: E= -7.43268212095245 Delta-E= -0.000000000319 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.43268212095245 IErMin= 9 ErrMin= 1.49D-08 ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-15 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05-0.275D-05 0.339D-06 0.274D-04-0.518D-04-0.163D-03 Coeff-Com: 0.772D-02-0.382D-01 0.103D+01 Coeff: 0.206D-05-0.275D-05 0.339D-06 0.274D-04-0.518D-04-0.163D-03 Coeff: 0.772D-02-0.382D-01 0.103D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=5.00D-07 DE=-3.19D-10 OVMax= 2.72D-07 Cycle 10 Pass 1 IDiag 1: E= -7.43268212095246 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.88D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -7.43268212095246 IErMin=10 ErrMin= 1.88D-09 ErrMax= 1.88D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-17 BMatP= 2.76D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-06 0.257D-06-0.413D-08 0.112D-06 0.200D-06-0.775D-05 Coeff-Com: 0.249D-03-0.218D-02 0.349D-01 0.967D+00 Coeff: -0.198D-06 0.257D-06-0.413D-08 0.112D-06 0.200D-06-0.775D-05 Coeff: 0.249D-03-0.218D-02 0.349D-01 0.967D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.25D-09 MaxDP=4.86D-08 DE=-1.42D-14 OVMax= 4.81D-08 SCF Done: E(ROHF) = -7.43268212095 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.432663962666D+00 PE=-1.714612034400D+01 EE= 2.280774260380D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 14:46:37 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 2 NBE= 1 NFC= 0 NFV= 0 NROrb= 46 NOA= 2 NOB= 1 NVA= 44 NVB= 45 Singles contribution to E2= -0.1595335699D-04 Leave Link 801 at Fri Apr 5 14:46:37 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 33291123 LASXX= 12201 LTotXX= 12201 LenRXX= 12201 LTotAB= 13483 MaxLAS= 141680 LenRXY= 141680 NonZer= 155204 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 874777 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= 33291123 LASXX= 6184 LTotXX= 6184 LenRXX= 70840 LTotAB= 6162 MaxLAS= 70840 LenRXY= 6162 NonZer= 77602 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 797898 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 = 0.3030543588D-04 E2= -0.9915891865D-04 alpha-beta T2 = 0.1262949411D-02 E2= -0.1116774231D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1000648117D+01 E2 = -0.1128285459D-01 EUMP2 = -0.74439649755388D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.74326821210D+01 E(PMP2)= -0.74439649755D+01 Leave Link 804 at Fri Apr 5 14:46:38 2019, MaxMem= 33554432 cpu: 0.8 (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=2533663. 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= 6 NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. MP4(R+Q)= 0.17939964D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 9.8775375D-05 conv= 1.00D-05. RLE energy= -0.0112687426 E3= -0.17793207D-02 EROMP3= -0.74457442963D+01 E4(SDQ)= -0.32020993D-03 ROMP4(SDQ)= -0.74460645062D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11268724E-01 E(Corr)= -7.4439508446 NORM(A)= 0.10006462D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 9.6712987D-03 conv= 1.00D-05. RLE energy= -0.0106571352 DE(Corr)= -0.13045156E-01 E(CORR)= -7.4457272765 Delta=-1.78D-03 NORM(A)= 0.10005790D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.2278134D-02 conv= 1.00D-05. RLE energy= -0.0114095553 DE(Corr)= -0.12931616E-01 E(CORR)= -7.4456137373 Delta= 1.14D-04 NORM(A)= 0.10006627D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 9.0550443D-03 conv= 1.00D-05. RLE energy= -0.0123417382 DE(Corr)= -0.13071542E-01 E(CORR)= -7.4457536625 Delta=-1.40D-04 NORM(A)= 0.10007799D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 4.9343903D-03 conv= 1.00D-05. RLE energy= -0.0152805009 DE(Corr)= -0.13246784E-01 E(CORR)= -7.4459289046 Delta=-1.75D-04 NORM(A)= 0.10012412D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 8.0857811D-03 conv= 1.00D-05. RLE energy= -0.0134550990 DE(Corr)= -0.13798176E-01 E(CORR)= -7.4464802967 Delta=-5.51D-04 NORM(A)= 0.10009384D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 8.6564014D-06 conv= 1.00D-05. RLE energy= -0.0134560181 DE(Corr)= -0.13455804E-01 E(CORR)= -7.4461379246 Delta= 3.42D-04 NORM(A)= 0.10009387D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.0388560D-06 conv= 1.00D-05. RLE energy= -0.0134560374 DE(Corr)= -0.13456023E-01 E(CORR)= -7.4461381440 Delta=-2.19D-07 NORM(A)= 0.10009387D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.1464194D-07 conv= 1.00D-05. RLE energy= -0.0134560240 DE(Corr)= -0.13456027E-01 E(CORR)= -7.4461381483 Delta=-4.31D-09 NORM(A)= 0.10009387D+01 CI/CC converged in 9 iterations to DelEn=-4.31D-09 Conv= 1.00D-07 ErrA1= 2.15D-07 Conv= 1.00D-05 Largest amplitude= 3.40D-02 Time for triples= 11.79 seconds. T4(CCSD)= -0.16527283D-04 T5(CCSD)= -0.19536552D-08 CCSD(T)= -0.74461546775D+01 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:48:07 2019, MaxMem= 33554432 cpu: 13.3 (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) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -2.48495 -0.19631 Alpha virt. eigenvalues -- 0.01268 0.01268 0.01268 0.02005 0.04125 Alpha virt. eigenvalues -- 0.04125 0.04125 0.10326 0.10326 0.10326 Alpha virt. eigenvalues -- 0.10326 0.10326 0.13823 0.13823 0.13823 Alpha virt. eigenvalues -- 0.16226 0.31076 0.31076 0.31076 0.31076 Alpha virt. eigenvalues -- 0.31076 0.31906 0.31906 0.31906 0.31906 Alpha virt. eigenvalues -- 0.31906 0.31906 0.31906 0.47610 0.47610 Alpha virt. eigenvalues -- 0.47610 0.80529 0.80529 0.80529 0.80529 Alpha virt. eigenvalues -- 0.80529 0.93068 0.93068 0.93068 0.93068 Alpha virt. eigenvalues -- 0.93068 0.93068 0.93068 2.67562 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -2.48495 -0.19631 0.01268 0.01268 0.01268 1 1 Li 1S 0.76002 -0.11935 0.00000 0.00000 0.00000 2 2S -0.28206 0.16606 0.00000 0.00000 0.00000 3 3S 0.00582 0.57095 0.00000 0.00000 0.00000 4 4S -0.00206 0.52271 0.00000 0.00000 0.00000 5 5S 0.00056 0.00737 0.00000 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0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V Eigenvalues -- 0.02005 0.04125 0.04125 0.04125 0.10326 1 1 Li 1S 0.02824 0.00000 0.00000 0.00000 0.00000 2 2S -0.02438 0.00000 0.00000 0.00000 0.00000 3 3S 0.10491 0.00000 0.00000 0.00000 0.00000 4 4S -1.09149 0.00000 0.00000 0.00000 0.00000 5 5S 1.51505 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.13941 0.00000 7 6PY 0.00000 0.13941 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.13941 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.03611 0.00000 10 7PY 0.00000 -0.03611 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.03611 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 1.69462 0.00000 13 8PY 0.00000 1.69462 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 1.69462 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -1.35001 0.00000 16 9PY 0.00000 -1.35001 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -1.35001 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01704 19 10D+1 0.00000 0.00000 0.00000 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0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V Eigenvalues -- 0.13823 0.13823 0.16226 0.31076 0.31076 1 1 Li 1S 0.00000 0.00000 0.10217 0.00000 0.00000 2 2S 0.00000 0.00000 -0.26526 0.00000 0.00000 3 3S 0.00000 0.00000 -2.32269 0.00000 0.00000 4 4S 0.00000 0.00000 2.72035 0.00000 0.00000 5 5S 0.00000 0.00000 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0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50443 0.75608 0.74835 0.00772 2 2S 0.47345 0.22333 0.25012 -0.02680 3 3S 0.52082 0.51900 0.00182 0.51718 4 4S 0.49665 0.49698 -0.00034 0.49732 5 5S 0.00465 0.00461 0.00004 0.00458 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-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): = 18.6612 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= -8.3667 YY= -8.3667 ZZ= -8.3667 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= -42.8562 YYYY= -42.8562 ZZZZ= -42.8562 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2854 XXZZ= -14.2854 YYZZ= -14.2854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.714612032802D+01 KE= 7.432663962666D+00 Symmetry AG KE= 7.432663962666D+00 Symmetry B1G KE= 4.105554708938D-62 Symmetry B2G KE= 4.000753165356D-62 Symmetry B3G KE= 4.531460893815D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -2.484945 3.611985 2 (A1G)--O -0.196309 0.208693 3 (T1U)--V 0.012683 0.024117 4 (T1U)--V 0.012683 0.024117 5 (T1U)--V 0.012683 0.024117 6 (A1G)--V 0.020051 0.031116 7 (T1U)--V 0.041247 0.084934 8 (T1U)--V 0.041247 0.084934 9 (T1U)--V 0.041247 0.084934 10 (EG)--V 0.103260 0.112542 11 (T2G)--V 0.103260 0.112542 12 (T2G)--V 0.103260 0.112542 13 (T2G)--V 0.103260 0.112542 14 (EG)--V 0.103260 0.112542 15 (T1U)--V 0.138230 0.218502 16 (T1U)--V 0.138230 0.218502 17 (T1U)--V 0.138230 0.218502 18 (A1G)--V 0.162264 0.346306 19 (EG)--V 0.310761 0.352345 20 (T2G)--V 0.310761 0.352345 21 (T2G)--V 0.310761 0.352345 22 (EG)--V 0.310761 0.352345 23 (T2G)--V 0.310761 0.352345 24 V 0.319060 0.335666 25 V 0.319060 0.335666 26 V 0.319060 0.335666 27 (A2U)--V 0.319060 0.335666 28 V 0.319060 0.335666 29 V 0.319060 0.335666 30 V 0.319060 0.335666 31 (T1U)--V 0.476100 0.803543 32 (T1U)--V 0.476100 0.803543 33 (T1U)--V 0.476100 0.803543 34 (EG)--V 0.805292 0.940833 35 (EG)--V 0.805292 0.940833 36 (T2G)--V 0.805292 0.940833 37 (T2G)--V 0.805292 0.940833 38 (T2G)--V 0.805292 0.940833 39 V 0.930683 1.016099 40 (A2U)--V 0.930683 1.016099 41 V 0.930683 1.016099 42 V 0.930683 1.016099 43 V 0.930683 1.016099 44 V 0.930683 1.016099 45 V 0.930683 1.016099 46 (A1G)--V 2.675621 7.162698 Total kinetic energy from orbitals= 7.641357374563D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.16284 282.90034 100.94587 94.36540 -------------------------------------------------------- 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 Fri Apr 5 14:48:07 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Li1(2)\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr int\\G2\\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326821\MP 2=-7.443965\MP3=-7.4457443\PUHF=-7.4326821\PMP2-0=-7.443965\MP4SDQ=-7. 4460645\CCSD=-7.4461381\CCSD(T)=-7.4461547\RMSD=1.247e-09\PG=OH [O(Li1 )]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:48:07 2019.