Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out AtFile(1): Li.gbs AtFile(1): H.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8814.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8815. 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 11:27:55 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li H 1 R Variables: R 1.61453 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 7 1 AtmWgt= 7.0160045 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 AtZNuc= 3.0000000 1.0000000 Leave Link 101 at Tue Apr 9 11:27:55 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 2 1 0 0.000000 0.000000 1.614530 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.403632 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 Leave Link 202 at Tue Apr 9 11:27:55 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 8 1.00 Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 S 8 1.00 Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 S 1 1.00 Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 P 1 1.00 Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 2 S 3 1.00 Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02 Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01 Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01 S 1 1.00 Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.2700000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 29 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 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 0.762754751051 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 0.762754751051 0.2805000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 0.9060000000D+00 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 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 0.762754751051 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 0.3242000000D+01 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 0.1239000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.288264253153 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.288264253153 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.288264253153 0.7270000000D+00 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 43 primitive gaussians, 24 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.9832780444 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Apr 9 11:27:55 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. NBasis= 23 RedAO= T EigKep= 5.34D-02 NBF= 12 1 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 Leave Link 302 at Tue Apr 9 11:27:55 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 11:27:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8.03814727359750 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Apr 9 11:27:56 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=890220. IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 LenX= 33510451 LenY= 33509434 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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.95766241763886 DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.95766241763886 IErMin= 1 ErrMin= 2.81D-02 ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02 IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.264 Goal= None Shift= 0.000 GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.92D-03 MaxDP=9.88D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: E= -7.96972706916937 Delta-E= -0.012064651531 Rises=F Damp=T DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.96972706916937 IErMin= 2 ErrMin= 1.45D-02 ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-03 BMatP= 1.55D-02 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.973D+00 0.197D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.19D-03 MaxDP=5.70D-02 DE=-1.21D-02 OVMax= 2.33D-02 Cycle 3 Pass 1 IDiag 1: E= -7.98386496550356 Delta-E= -0.014137896334 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.98386496550356 IErMin= 3 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 4.47D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: 0.469D+00-0.885D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.465D+00-0.879D+00 0.141D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=3.33D-03 DE=-1.41D-02 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: E= -7.98395177935236 Delta-E= -0.000086813849 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.98395177935236 IErMin= 4 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-07 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: -0.204D+00 0.391D+00-0.902D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D+00 0.390D+00-0.899D+00 0.171D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.92D-03 DE=-8.68D-05 OVMax= 4.93D-03 Cycle 5 Pass 1 IDiag 1: E= -7.98396043900888 Delta-E= -0.000008659657 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.98396043900888 IErMin= 5 ErrMin= 4.24D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 8.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01 Coeff: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=1.97D-04 DE=-8.66D-06 OVMax= 3.84D-04 Cycle 6 Pass 1 IDiag 1: E= -7.98396055257041 Delta-E= -0.000000113562 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.98396055257041 IErMin= 6 ErrMin= 8.65D-06 ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01 Coeff: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=6.20D-05 DE=-1.14D-07 OVMax= 1.70D-04 Cycle 7 Pass 1 IDiag 1: E= -7.98396056186735 Delta-E= -0.000000009297 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.98396056186735 IErMin= 7 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 8.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00 Coeff-Com: 0.136D+01 Coeff: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00 Coeff: 0.136D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=4.99D-06 DE=-9.30D-09 OVMax= 9.78D-06 Cycle 8 Pass 1 IDiag 1: E= -7.98396056190943 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 9.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.98396056190943 IErMin= 8 ErrMin= 9.72D-08 ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 6.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01 Coeff-Com: -0.182D+00 0.116D+01 Coeff: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01 Coeff: -0.182D+00 0.116D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=7.83D-07 DE=-4.21D-11 OVMax= 1.17D-06 Cycle 9 Pass 1 IDiag 1: E= -7.98396056191028 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.98396056191028 IErMin= 9 ErrMin= 1.90D-08 ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-15 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03 Coeff-Com: 0.122D-01-0.111D+00 0.110D+01 Coeff: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03 Coeff: 0.122D-01-0.111D+00 0.110D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=7.57D-08 DE=-8.53D-13 OVMax= 2.15D-07 Cycle 10 Pass 1 IDiag 1: E= -7.98396056191029 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -7.98396056191029 IErMin=10 ErrMin= 1.12D-09 ErrMax= 1.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-17 BMatP= 3.06D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04 Coeff-Com: -0.633D-03 0.769D-02-0.156D+00 0.115D+01 Coeff: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04 Coeff: -0.633D-03 0.769D-02-0.156D+00 0.115D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=8.36D-10 MaxDP=7.39D-09 DE=-1.42D-14 OVMax= 1.58D-08 SCF Done: E(ROHF) = -7.98396056191 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0012 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.974359925839D+00 PE=-2.040462304499D+01 EE= 3.463024512807D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 2 NBE= 2 NFC= 0 NFV= 0 NROrb= 23 NOA= 2 NOB= 2 NVA= 21 NVB= 21 Singles contribution to E2= -0.2552669856D-18 Leave Link 801 at Tue Apr 9 11:27:56 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= 2 MOrb= 2 LenV= 33379908 LASXX= 3160 LTotXX= 3160 LenRXX= 3160 LTotAB= 3881 MaxLAS= 13800 LenRXY= 13800 NonZer= 15042 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 737856 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 2 LenV= 33379908 LASXX= 3160 LTotXX= 3160 LenRXX= 13800 LTotAB= 3148 MaxLAS= 13800 LenRXY= 3148 NonZer= 15042 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 737844 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1940332053D-04 E2= -0.1381261602D-03 alpha-beta T2 = 0.1504305714D-01 E2= -0.5148112231D-01 beta-beta T2 = 0.1940332053D-04 E2= -0.1381261602D-03 ANorm= 0.1007512711D+01 E2 = -0.5175737463D-01 EUMP2 = -0.80357179365407D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79839605619D+01 E(PMP2)= -0.80357179365D+01 Leave Link 804 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. 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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. MP4(R+Q)= 0.10261849D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5488710D-03 conv= 1.00D-05. RLE energy= -0.0513867143 E3= -0.98885155D-02 EROMP3= -0.80456064521D+01 E4(SDQ)= -0.21707581D-02 ROMP4(SDQ)= -0.80477772102D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.51384041E-01 E(Corr)= -8.0353446026 NORM(A)= 0.10072850D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.5691673D-02 conv= 1.00D-05. RLE energy= -0.0524427967 DE(Corr)= -0.61184162E-01 E(CORR)= -8.0451447241 Delta=-9.80D-03 NORM(A)= 0.10077018D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.2397781D-02 conv= 1.00D-05. RLE energy= -0.0556051134 DE(Corr)= -0.61435354E-01 E(CORR)= -8.0453959158 Delta=-2.51D-04 NORM(A)= 0.10092844D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.1744697D-02 conv= 1.00D-05. RLE energy= -1.6631173587 DE(Corr)= -0.62265610E-01 E(CORR)= -8.0462261714 Delta=-8.30D-04 NORM(A)= 0.85630444D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.7190326D+01 conv= 1.00D-05. RLE energy= -0.0252090114 DE(Corr)= 0.83044718 E(CORR)= -7.1535133813 Delta= 8.93D-01 NORM(A)= 0.10025760D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.3078786D-01 conv= 1.00D-05. RLE energy= -0.0641043228 DE(Corr)= -0.54253991E-01 E(CORR)= -8.0382145525 Delta=-8.85D-01 NORM(A)= 0.10142847D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 6.1924980D-03 conv= 1.00D-05. RLE energy= -0.0640290378 DE(Corr)= -0.64439228E-01 E(CORR)= -8.0483997897 Delta=-1.02D-02 NORM(A)= 0.10142187D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 5.8110940D-03 conv= 1.00D-05. RLE energy= -0.0640502247 DE(Corr)= -0.64410570E-01 E(CORR)= -8.0483711317 Delta= 2.87D-05 NORM(A)= 0.10142664D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 5.4727263D-03 conv= 1.00D-05. RLE energy= -0.0641085071 DE(Corr)= -0.64419258E-01 E(CORR)= -8.0483798194 Delta=-8.69D-06 NORM(A)= 0.10143724D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.9948457D-03 conv= 1.00D-05. RLE energy= -0.0646569587 DE(Corr)= -0.64442069E-01 E(CORR)= -8.0484026308 Delta=-2.28D-05 NORM(A)= 0.10155546D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.6877215D-04 conv= 1.00D-05. RLE energy= -0.0646571988 DE(Corr)= -0.64658107E-01 E(CORR)= -8.0486186688 Delta=-2.16D-04 NORM(A)= 0.10155572D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.4180414D-05 conv= 1.00D-05. RLE energy= -0.0646575704 DE(Corr)= -0.64657565E-01 E(CORR)= -8.0486181272 Delta= 5.42D-07 NORM(A)= 0.10155579D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.4797391D-05 conv= 1.00D-05. RLE energy= -0.0646578975 DE(Corr)= -0.64657679E-01 E(CORR)= -8.0486182406 Delta=-1.13D-07 NORM(A)= 0.10155585D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.2901696D-06 conv= 1.00D-05. RLE energy= -0.0646578764 DE(Corr)= -0.64657868E-01 E(CORR)= -8.0486184301 Delta=-1.89D-07 NORM(A)= 0.10155584D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.0923875D-06 conv= 1.00D-05. RLE energy= -0.0646578393 DE(Corr)= -0.64657850E-01 E(CORR)= -8.0486184124 Delta= 1.77D-08 NORM(A)= 0.10155584D+01 CI/CC converged in 15 iterations to DelEn= 1.77D-08 Conv= 1.00D-07 ErrA1= 1.09D-06 Conv= 1.00D-05 Largest amplitude= 5.37D-02 Time for triples= 0.48 seconds. T4(CCSD)= -0.49602168D-04 T5(CCSD)= 0.16708434D-05 CCSD(T)= -0.80486663437D+01 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:28:02 2019, MaxMem= 33554432 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.45237 -0.29973 Alpha virt. eigenvalues -- -0.00004 0.04249 0.04249 0.10056 0.13930 Alpha virt. eigenvalues -- 0.17783 0.17783 0.27833 0.36307 0.36307 Alpha virt. eigenvalues -- 0.36624 0.36624 0.53631 0.91978 1.78252 Alpha virt. eigenvalues -- 1.78252 1.95193 4.07242 5.59484 5.59484 Alpha virt. eigenvalues -- 5.71836 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.45237 -0.29973 -0.00004 0.04249 0.04249 1 1 Li 1S 0.99829 -0.11104 -0.06755 0.00000 0.00000 2 2S 0.00451 0.28414 -0.13486 0.00000 0.00000 3 3S -0.00460 0.11216 0.86658 0.00000 0.00000 4 4S 0.00014 -0.00306 -0.05115 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.08235 6 5PY 0.00000 0.00000 0.00000 0.08235 0.00000 7 5PZ 0.01127 -0.26883 0.22574 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.94445 9 6PY 0.00000 0.00000 0.00000 0.94445 0.00000 10 6PZ -0.00243 -0.01012 0.49567 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285 12 7PY 0.00000 0.00000 0.00000 0.00285 0.00000 13 7PZ 0.00307 -0.00355 0.00106 0.00000 0.00000 14 8D 0 -0.00365 0.05302 0.01784 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.05291 16 8D-1 0.00000 0.00000 0.00000 0.05291 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 2 H 1S 0.00343 0.39243 -0.07167 0.00000 0.00000 20 2S 0.00974 0.25840 -0.03971 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00748 22 3PY 0.00000 0.00000 0.00000 0.00748 0.00000 23 3PZ 0.00141 0.01343 0.00095 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.10056 0.13930 0.17783 0.17783 0.27833 1 1 Li 1S 0.01606 -0.12764 0.00000 0.00000 0.05279 2 2S -0.00919 1.69727 0.00000 0.00000 -0.99548 3 3S -0.71713 -1.58090 0.00000 0.00000 0.30809 4 4S 0.00912 0.15556 0.00000 0.00000 -0.10257 5 5PX 0.00000 0.00000 1.27020 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 1.27020 0.00000 7 5PZ -0.33730 0.59465 0.00000 0.00000 0.99775 8 6PX 0.00000 0.00000 -0.86770 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.86770 0.00000 10 6PZ 1.11268 -0.28094 0.00000 0.00000 -0.28284 11 7PX 0.00000 0.00000 -0.00547 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.00547 0.00000 13 7PZ -0.00050 -0.00346 0.00000 0.00000 -0.00794 14 8D 0 -0.04455 0.06780 0.00000 0.00000 0.51864 15 8D+1 0.00000 0.00000 0.12000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.12000 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 2 H 1S 0.09612 -0.00944 0.00000 0.00000 0.08444 20 2S 0.58154 0.05171 0.00000 0.00000 0.78161 21 3PX 0.00000 0.00000 0.01049 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.01049 0.00000 23 3PZ 0.00669 0.00047 0.00000 0.00000 -0.00266 11 12 13 14 15 V V V V V Eigenvalues -- 0.36307 0.36307 0.36624 0.36624 0.53631 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.01496 2 2S 0.00000 0.00000 0.00000 0.00000 -2.01452 3 3S 0.00000 0.00000 0.00000 0.00000 -0.21924 4 4S 0.00000 0.00000 0.00000 0.00000 -0.27006 5 5PX 0.00000 -0.15471 0.00000 0.00000 0.00000 6 5PY -0.15471 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 2.31557 8 6PX 0.00000 0.05417 0.00000 0.00000 0.00000 9 6PY 0.05417 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.03167 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02487 14 8D 0 0.00000 0.00000 0.00000 0.00000 -1.60922 15 8D+1 0.00000 0.99254 0.00000 0.00000 0.00000 16 8D-1 0.99254 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.11328 20 2S 0.00000 0.00000 0.00000 0.00000 3.69977 21 3PX 0.00000 0.00250 0.00000 0.00000 0.00000 22 3PY 0.00250 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.02987 16 17 18 19 20 V V V V V Eigenvalues -- 0.91978 1.78252 1.78252 1.95193 4.07242 1 1 Li 1S 0.04815 0.00000 0.00000 -0.16546 -2.28745 2 2S -0.16244 0.00000 0.00000 -1.37926 -0.41740 3 3S 0.29319 0.00000 0.00000 0.10063 0.23659 4 4S 0.03307 0.00000 0.00000 -0.02405 2.52304 5 5PX 0.00000 -0.19331 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.19331 0.00000 0.00000 7 5PZ 0.33367 0.00000 0.00000 1.40167 0.00669 8 6PX 0.00000 0.05252 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.05252 0.00000 0.00000 10 6PZ -0.29041 0.00000 0.00000 -0.11141 0.00302 11 7PX 0.00000 -0.00493 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.00493 0.00000 0.00000 13 7PZ 0.00273 0.00000 0.00000 -0.01393 0.01269 14 8D 0 -0.45868 0.00000 0.00000 -0.68043 -0.02429 15 8D+1 0.00000 0.29843 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.29843 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 2 H 1S 1.43725 0.00000 0.00000 -0.05824 0.06519 20 2S -1.05496 0.00000 0.00000 1.95585 -0.01921 21 3PX 0.00000 1.05588 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 1.05588 0.00000 0.00000 23 3PZ 0.03808 0.00000 0.00000 1.15958 -0.07256 21 22 23 V V V Eigenvalues -- 5.59484 5.59484 5.71836 1 1 Li 1S 0.00000 0.00000 0.04323 2 2S 0.00000 0.00000 0.40190 3 3S 0.00000 0.00000 0.02130 4 4S 0.00000 0.00000 0.00247 5 5PX -0.18555 0.00000 0.00000 6 5PY 0.00000 -0.18555 0.00000 7 5PZ 0.00000 0.00000 -0.61783 8 6PX 0.09933 0.00000 0.00000 9 6PY 0.00000 0.09933 0.00000 10 6PZ 0.00000 0.00000 0.09491 11 7PX 1.01088 0.00000 0.00000 12 7PY 0.00000 1.01088 0.00000 13 7PZ 0.00000 0.00000 1.02822 14 8D 0 0.00000 0.00000 0.25821 15 8D+1 0.00776 0.00000 0.00000 16 8D-1 0.00000 0.00776 0.00000 17 8D+2 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 -0.03210 20 2S 0.00000 0.00000 -0.65426 21 3PX 0.02546 0.00000 0.00000 22 3PY 0.00000 0.02546 0.00000 23 3PZ 0.00000 0.00000 -0.08742 Alpha Density Matrix: 1 2 3 4 5 1 1 Li 1S 1.00892 2 2S -0.02704 0.08076 3 3S -0.01705 0.03185 0.01260 4 4S 0.00048 -0.00087 -0.00034 0.00001 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.04110 -0.07633 -0.03021 0.00082 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00130 -0.00289 -0.00112 0.00003 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00346 -0.00100 -0.00041 0.00001 0.00000 14 8D 0 -0.00953 0.01505 0.00596 -0.00016 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 0.00000 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 2 H 1S -0.04015 0.11152 0.04400 -0.00120 0.00000 20 2S -0.01897 0.07347 0.02894 -0.00079 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ -0.00008 0.00382 0.00150 -0.00004 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.07240 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00269 0.00000 0.00000 0.00011 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00099 0.00000 0.00000 0.00003 14 8D 0 0.00000 -0.01429 0.00000 0.00000 -0.00053 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 -0.10546 0.00000 0.00000 -0.00398 20 2S 0.00000 -0.06936 0.00000 0.00000 -0.00264 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 -0.00359 0.00000 0.00000 -0.00014 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00002 14 8D 0 0.00000 0.00000 -0.00020 0.00282 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.00138 0.02079 0.00000 20 2S 0.00000 0.00000 -0.00089 0.01366 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00004 0.00071 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.15401 20 2S 0.00000 0.00000 0.00000 0.10144 0.06687 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00527 0.00348 21 22 23 21 3PX 0.00000 22 3PY 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00018 Beta Density Matrix: 1 2 3 4 5 1 1 Li 1S 1.00892 2 2S -0.02704 0.08076 3 3S -0.01705 0.03185 0.01260 4 4S 0.00048 -0.00087 -0.00034 0.00001 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.04110 -0.07633 -0.03021 0.00082 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00130 -0.00289 -0.00112 0.00003 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00346 -0.00100 -0.00041 0.00001 0.00000 14 8D 0 -0.00953 0.01505 0.00596 -0.00016 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 0.00000 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 2 H 1S -0.04015 0.11152 0.04400 -0.00120 0.00000 20 2S -0.01897 0.07347 0.02894 -0.00079 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ -0.00008 0.00382 0.00150 -0.00004 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.07240 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00269 0.00000 0.00000 0.00011 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00099 0.00000 0.00000 0.00003 14 8D 0 0.00000 -0.01429 0.00000 0.00000 -0.00053 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 -0.10546 0.00000 0.00000 -0.00398 20 2S 0.00000 -0.06936 0.00000 0.00000 -0.00264 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 -0.00359 0.00000 0.00000 -0.00014 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00002 14 8D 0 0.00000 0.00000 -0.00020 0.00282 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.00138 0.02079 0.00000 20 2S 0.00000 0.00000 -0.00089 0.01366 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00004 0.00071 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.15401 20 2S 0.00000 0.00000 0.00000 0.10144 0.06687 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00527 0.00348 21 22 23 21 3PX 0.00000 22 3PY 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 2.01784 2 2S -0.00705 0.16151 3 3S -0.00539 0.05486 0.02520 4 4S 0.00087 -0.00034 -0.00014 0.00002 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 2 H 1S -0.00293 0.06715 0.02009 -0.00011 0.00000 20 2S -0.00574 0.09132 0.03223 -0.00030 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ -0.00001 0.00076 0.00010 -0.00001 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.14480 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00338 0.00000 0.00000 0.00022 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00024 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 2 H 1S 0.00000 0.09174 0.00000 0.00000 0.00153 20 2S 0.00000 0.08753 0.00000 0.00000 0.00221 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00075 0.00000 0.00000 -0.00001 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00004 14 8D 0 0.00000 0.00000 0.00000 0.00565 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 0.00004 0.01941 0.00000 20 2S 0.00000 0.00000 0.00005 0.01011 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.30803 20 2S 0.00000 0.00000 0.00000 0.13894 0.13374 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 21 3PX 0.00000 22 3PY 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00036 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.99760 0.99880 0.99880 0.00000 2 2S 0.36822 0.18411 0.18411 0.00000 3 3S 0.12696 0.06348 0.06348 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.32843 0.16422 0.16422 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00732 0.00366 0.00366 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00038 0.00019 0.00019 0.00000 14 8D 0 0.03516 0.01758 0.01758 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 2 H 1S 0.64388 0.32194 0.32194 0.00000 20 2S 0.49010 0.24505 0.24505 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00196 0.00098 0.00098 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.448144 0.415922 2 H 0.415922 0.720013 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.135935 0.000000 2 H -0.135935 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 0.000000 Electronic spatial extent (au): = 20.3660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9834 Tot= 5.9834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5166 YY= -5.5166 ZZ= -6.9694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4843 YY= 0.4843 ZZ= -0.9686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.0699 XYY= 0.0000 XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3125 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3303 YYYY= -13.3303 ZZZZ= -32.8852 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4434 XXZZ= -7.6422 YYZZ= -7.6422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.832780444388D-01 E-N=-2.040462305107D+01 KE= 7.974359925839D+00 Symmetry A1 KE= 7.974359925839D+00 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.452374 3.607229 2 O -0.299733 0.379951 3 V -0.000035 0.094628 4 V 0.042493 0.065786 5 V 0.042493 0.065786 6 V 0.100558 0.142129 7 V 0.139296 0.351552 8 V 0.177825 0.324876 9 V 0.177825 0.324876 10 V 0.278335 0.428323 11 V 0.363072 0.431626 12 V 0.363072 0.431626 13 V 0.366240 0.433650 14 V 0.366240 0.433650 15 V 0.536312 0.643976 16 V 0.919777 1.506436 17 V 1.782522 1.964375 18 V 1.782522 1.964375 19 V 1.951932 2.189052 20 V 4.072423 9.854816 21 V 5.594845 8.198897 22 V 5.594845 8.198897 23 V 5.718362 8.302973 Total kinetic energy from orbitals= 7.974359925839D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H, 1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9839606\MP2=-8 .0357179\MP3=-8.0456065\PUHF=-7.9839606\PMP2-0=-8.0357179\MP4SDQ=-8.04 77772\CCSD=-8.0486184\CCSD(T)=-8.0486663\RMSD=8.356e-10\PG=C*V [C*(H1L i1)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:28:03 2019.