Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33229/Gau-1480308.inp" -scrdir="/scratch/webmo-1704971/33229/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480309. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -- Li -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Li 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 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.9004600000D+03 0.2287040374D-02 0.1344330000D+03 0.1763500289D-01 0.3043650000D+02 0.8734341430D-01 0.8626390000D+01 0.2809770460D+00 0.2483320000D+01 0.6587411078D+00 0.3031790000D+00 0.1187120194D+00 SP 3 1.00 0.000000000000 0.4868900000D+01 0.9332929951D-01 0.3276609658D-01 0.8569240000D+00 0.9430449951D+00 0.1597919833D+00 0.2432270000D+00 -0.2798269985D-02 0.8856669076D+00 SP 1 1.00 0.000000000000 0.6350700000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2436830000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7400000000D-02 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 **** There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 5.58D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 7.40D-03 ExpMax= 9.00D+02 ExpMxC= 1.34D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 2-A1G. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=939650. 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. SCF Done: E(UB3LYP) = -7.49133309933 A.U. after 7 cycles NFock= 7 Conv=0.89D-10 -V/T= 2.0083 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -2.02937 -0.13400 Alpha virt. eigenvalues -- -0.03190 -0.03190 -0.03190 0.00077 0.01144 Alpha virt. eigenvalues -- 0.01144 0.01144 0.07937 0.08497 0.08497 Alpha virt. eigenvalues -- 0.08497 0.18616 0.18616 0.18616 0.18616 Alpha virt. eigenvalues -- 0.18616 0.42130 0.42130 0.42130 1.13164 Alpha virt. eigenvalues -- 1.13164 1.13164 1.13164 1.13164 3.48004 Beta occ. eigenvalues -- -2.02023 Beta virt. eigenvalues -- -0.05523 -0.00380 -0.00380 -0.00380 0.00801 Beta virt. eigenvalues -- 0.02193 0.02193 0.02193 0.09623 0.10085 Beta virt. eigenvalues -- 0.10085 0.10085 0.23020 0.23020 0.23020 Beta virt. eigenvalues -- 0.23020 0.23020 0.43142 0.43142 0.43142 Beta virt. eigenvalues -- 1.13737 1.13737 1.13737 1.13737 1.13737 Beta virt. eigenvalues -- 3.49234 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -2.02937 -0.13400 -0.03190 -0.03190 -0.03190 1 1 Li 1S 0.61812 -0.11305 0.00000 0.00000 0.00000 2 2S 0.42489 -0.16757 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.17724 0.00000 4 2PY 0.00000 0.00000 0.17724 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.17724 6 3S 0.01842 0.75155 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.47410 0.00000 8 3PY 0.00000 0.00000 0.47410 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.47410 10 4S -0.01352 0.31005 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.40486 0.00000 12 4PY 0.00000 0.00000 0.40486 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.40486 14 5S 0.00407 0.01971 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.16323 0.00000 16 5PY 0.00000 0.00000 0.16323 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.16323 18 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 0.00077 0.01144 0.01144 0.01144 0.07937 1 1 Li 1S 0.03608 0.00000 0.00000 0.00000 0.09541 2 2S 0.05399 0.00000 0.00000 0.00000 0.17580 3 2PX 0.00000 0.00000 -0.10266 0.00000 0.00000 4 2PY 0.00000 -0.10266 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10266 0.00000 6 3S -0.26116 0.00000 0.00000 0.00000 -2.23732 7 3PX 0.00000 0.00000 -0.19422 0.00000 0.00000 8 3PY 0.00000 -0.19422 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.19422 0.00000 10 4S -0.66888 0.00000 0.00000 0.00000 3.10602 11 4PX 0.00000 0.00000 -0.50629 0.00000 0.00000 12 4PY 0.00000 -0.50629 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.50629 0.00000 14 5S 1.42742 0.00000 0.00000 0.00000 -1.25358 15 5PX 0.00000 0.00000 1.20614 0.00000 0.00000 16 5PY 0.00000 1.20614 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 1.20614 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 -0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.08497 0.08497 0.08497 0.18616 0.18616 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 2PX -0.18695 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.18695 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.18695 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -1.31226 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.31226 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.31226 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 1.94626 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.94626 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.94626 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX -0.79246 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.79246 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.79246 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03096 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.03096 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 1.01380 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 1.01380 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.18616 0.18616 0.18616 0.42130 0.42130 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 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -1.26881 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -1.26881 6 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.58271 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.58271 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -1.04304 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -1.04304 14 5S 0.00000 -0.00000 -0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.30250 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.30250 18 6D 0 0.00000 -0.02865 -0.01172 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.03096 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.01172 -0.02865 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.93828 0.38395 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 1.01380 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.38395 0.93828 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 0.42130 1.13164 1.13164 1.13164 1.13164 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 2PX -1.26881 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.58271 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 -0.00000 11 4PX -1.04304 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.30250 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.81452 19 6D+1 0.00000 0.00000 1.12446 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 1.12446 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.77522 22 6D-2 0.00000 1.12446 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.35307 24 7D+1 0.00000 0.00000 -0.48742 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.48742 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.33603 27 7D-2 0.00000 -0.48742 0.00000 0.00000 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 1.13164 3.48004 1 1 Li 1S 0.00000 -1.65148 2 2S -0.00000 1.82229 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S -0.00000 -0.58093 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00000 0.48029 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S -0.00000 -0.14824 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.77522 0.00000 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 0.81452 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 -0.33603 -0.00000 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 -0.35307 -0.00000 27 7D-2 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -2.02023 -0.05523 -0.00380 -0.00380 -0.00380 1 1 Li 1S 0.61502 -0.10538 0.00000 0.00000 0.00000 2 2S 0.42771 -0.14478 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.13155 4 2PY 0.00000 0.00000 0.13155 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.13155 0.00000 6 3S 0.02045 0.58121 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.22190 8 3PY 0.00000 0.00000 0.22190 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.22190 0.00000 10 4S -0.01523 0.38314 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.30498 12 4PY 0.00000 0.00000 0.30498 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.30498 0.00000 14 5S 0.00461 0.15339 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.59928 16 5PY 0.00000 0.00000 0.59928 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.59928 0.00000 18 6D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 0.00801 0.02193 0.02193 0.02193 0.09623 1 1 Li 1S 0.04549 0.00000 0.00000 0.00000 0.10738 2 2S 0.06154 0.00000 0.00000 0.00000 0.18803 3 2PX 0.00000 0.00000 -0.17047 0.00000 0.00000 4 2PY 0.00000 -0.17047 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.17047 0.00000 6 3S -0.18885 0.00000 0.00000 0.00000 -2.29356 7 3PX 0.00000 0.00000 -0.14587 0.00000 0.00000 8 3PY 0.00000 -0.14587 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.14587 0.00000 10 4S -0.94274 0.00000 0.00000 0.00000 3.02547 11 4PX 0.00000 0.00000 -0.92280 0.00000 0.00000 12 4PY 0.00000 -0.92280 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.92280 0.00000 14 5S 1.50340 0.00000 0.00000 0.00000 -1.15132 15 5PX 0.00000 0.00000 1.13724 0.00000 0.00000 16 5PY 0.00000 1.13724 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 1.13724 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 -0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.10085 0.10085 0.10085 0.23020 0.23020 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 2PX 0.00000 0.00000 -0.23148 0.00000 0.00000 4 2PY 0.00000 -0.23148 0.00000 0.00000 0.00000 5 2PZ -0.23148 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.35341 0.00000 0.00000 8 3PY 0.00000 -1.35341 0.00000 0.00000 0.00000 9 3PZ -1.35341 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.81062 0.00000 0.00000 12 4PY 0.00000 1.81062 0.00000 0.00000 0.00000 13 4PZ 1.81062 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 -0.67892 0.00000 0.00000 16 5PY 0.00000 -0.67892 0.00000 0.00000 0.00000 17 5PZ -0.67892 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02710 20 6D-1 0.00000 0.00000 0.00000 -0.02710 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 1.01212 25 7D-1 0.00000 0.00000 0.00000 1.01212 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.23020 0.23020 0.23020 0.43142 0.43142 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 2PX 0.00000 0.00000 0.00000 0.00000 -1.25970 4 2PY 0.00000 0.00000 0.00000 -1.25970 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.60849 8 3PY 0.00000 0.00000 0.00000 1.60849 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -1.03596 12 4PY 0.00000 0.00000 0.00000 -1.03596 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 -0.00000 -0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.29585 16 5PY 0.00000 0.00000 0.00000 0.29585 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.02666 0.00486 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00486 -0.02666 0.00000 0.00000 22 6D-2 -0.02710 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.99574 -0.18137 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.18137 0.99574 0.00000 0.00000 27 7D-2 1.01212 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 0.43142 1.13737 1.13737 1.13737 1.13737 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 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -1.25970 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.60849 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -1.03596 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 -0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.29585 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.86680 19 6D+1 0.00000 0.00000 1.12456 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 1.12456 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.71645 22 6D-2 0.00000 1.12456 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.37838 24 7D+1 0.00000 0.00000 -0.49090 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.49090 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.31275 27 7D-2 0.00000 -0.49090 0.00000 0.00000 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 1.13737 3.49234 1 1 Li 1S -0.00000 -1.65218 2 2S 0.00000 1.82213 3 2PX -0.00000 0.00000 4 2PY -0.00000 0.00000 5 2PZ -0.00000 0.00000 6 3S 0.00000 -0.58496 7 3PX -0.00000 0.00000 8 3PY -0.00000 0.00000 9 3PZ -0.00000 0.00000 10 4S -0.00000 0.48216 11 4PX -0.00000 0.00000 12 4PY -0.00000 0.00000 13 4PZ -0.00000 0.00000 14 5S 0.00000 -0.14862 15 5PX -0.00000 0.00000 16 5PY -0.00000 0.00000 17 5PZ -0.00000 0.00000 18 6D 0 -0.71645 0.00000 19 6D+1 -0.00000 0.00000 20 6D-1 -0.00000 0.00000 21 6D+2 0.86680 0.00000 22 6D-2 -0.00000 0.00000 23 7D 0 0.31275 -0.00000 24 7D+1 -0.00000 0.00000 25 7D-1 -0.00000 0.00000 26 7D+2 -0.37838 -0.00000 27 7D-2 -0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Li 1S 0.39486 2 2S 0.28158 0.20861 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.07358 -0.11811 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.04341 -0.05770 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00029 -0.00157 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.56517 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.23277 0.00000 0.00000 0.00000 0.09631 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.01489 0.00000 0.00000 0.00000 0.00606 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 0.00000 0.00000 0.00000 -0.00000 19 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00041 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 24 7D+1 0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 26 7D+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 26 27 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Li 1S 0.37825 2 2S 0.26305 0.18294 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01258 0.00875 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00937 -0.00651 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00283 0.00197 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.00042 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S -0.00031 0.00000 0.00000 0.00000 0.00023 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00009 0.00000 0.00000 0.00000 -0.00007 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00002 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 26 7D+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 26 27 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 0.77311 2 2S 0.44627 0.39155 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01313 -0.03809 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00598 -0.01161 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00015 0.00003 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.56559 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.19694 0.00000 0.00000 0.00000 0.09655 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00716 0.00000 0.00000 0.00000 0.00465 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00043 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 -0.00000 0.00000 25 7D-1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 26 27 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.20042 0.60484 0.59558 0.00926 2 2S 0.78815 0.38765 0.40050 -0.01285 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.71847 0.71252 0.00595 0.70657 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.28054 0.28287 -0.00233 0.28519 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5S 0.01242 0.01213 0.00030 0.01183 15 5PX 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 27 7D-2 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): = 17.8574 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= -8.0063 YY= -8.0063 ZZ= -8.0063 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= -39.7737 YYYY= -39.7737 ZZZZ= -39.7737 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -13.2579 XXZZ= -13.2579 YYZZ= -13.2579 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-1.715413961725D+01 KE= 7.429537713454D+00 Symmetry AG KE= 7.429537713454D+00 Symmetry B1G KE= 1.958664099998D-62 Symmetry B2G KE= 2.455675451952D-62 Symmetry B3G KE= 1.700622033134D-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 Symmetry AG SP= 1.000000000000D+00 Symmetry B1G SP= 1.910961031854D-62 Symmetry B2G SP= 2.407644395623D-62 Symmetry B3G SP= 1.553853194753D-62 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 0.000000000000D+00 Symmetry B2U SP= 0.000000000000D+00 Symmetry B3U SP= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -2.029367 3.600975 2 (A1G)--O -0.134004 0.245704 3 (T1U)--V -0.031903 0.126416 4 (T1U)--V -0.031903 0.126416 5 (T1U)--V -0.031903 0.126416 6 (A1G)--V 0.000769 0.044936 7 (T1U)--V 0.011438 0.049855 8 (T1U)--V 0.011438 0.049855 9 (T1U)--V 0.011438 0.049855 10 (A1G)--V 0.079371 0.292300 11 (T1U)--V 0.084966 0.213908 12 (T1U)--V 0.084966 0.213908 13 (T1U)--V 0.084966 0.213908 14 (T2G)--V 0.186157 0.344970 15 (T2G)--V 0.186157 0.344970 16 (T2G)--V 0.186157 0.344970 17 (EG)--V 0.186157 0.344970 18 (EG)--V 0.186157 0.344970 19 (T1U)--V 0.421298 0.931193 20 (T1U)--V 0.421298 0.931193 21 (T1U)--V 0.421298 0.931193 22 (T2G)--V 1.131638 1.572211 23 (T2G)--V 1.131638 1.572211 24 (T2G)--V 1.131638 1.572211 25 (EG)--V 1.131638 1.572211 26 (EG)--V 1.131638 1.572211 27 (A1G)--V 3.480037 9.849797 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -2.020231 3.582859 2 (A1G)--V -0.055234 0.200156 3 (T1U)--V -0.003801 0.061959 4 (T1U)--V -0.003801 0.061959 5 (T1U)--V -0.003801 0.061959 6 (A1G)--V 0.008007 0.058987 7 (T1U)--V 0.021927 0.090498 8 (T1U)--V 0.021927 0.090498 9 (T1U)--V 0.021927 0.090498 10 (A1G)--V 0.096234 0.332612 11 (T1U)--V 0.100855 0.250396 12 (T1U)--V 0.100855 0.250396 13 (T1U)--V 0.100855 0.250396 14 (T2G)--V 0.230199 0.345496 15 (T2G)--V 0.230199 0.345496 16 (T2G)--V 0.230199 0.345496 17 (EG)--V 0.230199 0.345496 18 (EG)--V 0.230199 0.345496 19 (T1U)--V 0.431424 0.918519 20 (T1U)--V 0.431424 0.918519 21 (T1U)--V 0.431424 0.918519 22 (T2G)--V 1.137369 1.571685 23 (T2G)--V 1.137369 1.571685 24 (T2G)--V 1.137369 1.571685 25 (EG)--V 1.137369 1.571685 26 (EG)--V 1.137369 1.571685 27 (A1G)--V 3.492341 9.859098 Total kinetic energy from orbitals= 7.429537713454D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.25080 435.71156 155.47272 145.33773 -------------------------------------------------------- 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 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Li Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -721 too small for GESVD, short by 3396 words or 3396 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Li 1 S Cor( 1S) 2.00000 2 Li 1 S Val( 2S) 1.00000 3 Li 1 S Ryd( 3S) 0.00000 4 Li 1 S Ryd( 4S) 0.00000 5 Li 1 S Ryd( 5S) 0.00000 6 Li 1 px Ryd( 4p) 0.00000 7 Li 1 px Ryd( 5p) 0.00000 8 Li 1 px Ryd( 3p) 0.00000 9 Li 1 px Ryd( 2p) 0.00000 10 Li 1 py Ryd( 4p) 0.00000 11 Li 1 py Ryd( 5p) 0.00000 12 Li 1 py Ryd( 2p) 0.00000 13 Li 1 py Ryd( 3p) 0.00000 14 Li 1 pz Ryd( 5p) 0.00000 15 Li 1 pz Ryd( 3p) 0.00000 16 Li 1 pz Ryd( 2p) 0.00000 17 Li 1 pz Ryd( 4p) 0.00000 18 Li 1 dxy Ryd( 3d) 0.00000 19 Li 1 dxy Ryd( 4d) 0.00000 20 Li 1 dxz Ryd( 3d) 0.00000 21 Li 1 dxz Ryd( 4d) 0.00000 22 Li 1 dyz Ryd( 3d) 0.00000 23 Li 1 dyz Ryd( 4d) 0.00000 24 Li 1 dx2y2 Ryd( 4d) 0.00000 25 Li 1 dx2y2 Ryd( 3d) 0.00000 26 Li 1 dz2 Ryd( 4d) 0.00000 27 Li 1 dz2 Ryd( 3d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Li 1 0.00000 2.00000 1.00000 0.00000 3.00000 ======================================================================= * Total * 0.00000 2.00000 1.00000 0.00000 3.00000 Natural Population -------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 1.00000 (100.0000% of 1) Natural Minimal Basis 3.00000 ( 99.9999% of 3) Natural Rydberg Basis 0.00000 ( 0.0001% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2S( 1.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Li 1 S Val( 1S) 1.00000 -2.02936 2 Li 1 S Cor( 2S) 1.00000 -0.13401 3 Li 1 S Ryd( 5S) 0.00000 2.58489 4 Li 1 S Ryd( 3S) 0.00000 0.23185 5 Li 1 S Ryd( 4S) 0.00000 0.74344 6 Li 1 px Ryd( 5p) 0.00000 0.28951 7 Li 1 px Ryd( 2p) 0.00000 0.00866 8 Li 1 px Ryd( 3p) 0.00000 0.05092 9 Li 1 px Ryd( 4p) 0.00000 0.13671 10 Li 1 py Ryd( 5p) 0.00000 0.28951 11 Li 1 py Ryd( 2p) 0.00000 0.00866 12 Li 1 py Ryd( 3p) 0.00000 0.05092 13 Li 1 py Ryd( 4p) 0.00000 0.13671 14 Li 1 pz Ryd( 5p) 0.00000 0.28951 15 Li 1 pz Ryd( 2p) 0.00000 0.00866 16 Li 1 pz Ryd( 3p) 0.00000 0.05092 17 Li 1 pz Ryd( 4p) 0.00000 0.13671 18 Li 1 dxy Ryd( 3d) 0.00000 0.64847 19 Li 1 dxy Ryd( 4d) 0.00000 0.66932 20 Li 1 dxz Ryd( 3d) 0.00000 0.64847 21 Li 1 dxz Ryd( 4d) 0.00000 0.66932 22 Li 1 dyz Ryd( 3d) 0.00000 0.64847 23 Li 1 dyz Ryd( 4d) 0.00000 0.66932 24 Li 1 dx2y2 Ryd( 3d) 0.00000 0.64847 25 Li 1 dx2y2 Ryd( 4d) 0.00000 0.66932 26 Li 1 dz2 Ryd( 3d) 0.00000 0.64847 27 Li 1 dz2 Ryd( 4d) 0.00000 0.66932 WARNING: Population inversion found on atom Li 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Li 1 -0.50000 1.00000 1.00000 0.00000 2.00000 ======================================================================= * Total * -0.50000 1.00000 1.00000 0.00000 2.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 1.00000 ( 99.9999% of 1) Natural Minimal Basis 2.00000 ( 99.9999% of 2) Natural Rydberg Basis 0.00000 ( 0.0001% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core] NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 2.00000 0.00000 1 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Li 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) LP ( 1)Li 1 s(100.00%) 1.0000 0.0000 -0.0010 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.00000) RY*( 1)Li 1 s(100.00%) 4. (0.00000) RY*( 2)Li 1 s(100.00%) 5. (0.00000) RY*( 3)Li 1 s(100.00%) 6. (0.00000) RY*( 4)Li 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 5)Li 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 6)Li 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 7)Li 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 8)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 9)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*(10)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*(11)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*(12)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(13)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(14)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(15)Li 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(16)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(24)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(25)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Li) 1. CR ( 1)Li 1 1.00000 -0.13401 2. LP ( 1)Li 1 1.00000 -2.02936 3. RY*( 1)Li 1 0.00000 2.58489 4. RY*( 2)Li 1 0.00000 0.23185 5. RY*( 3)Li 1 0.00000 0.74344 6. RY*( 4)Li 1 0.00000 0.28951 7. RY*( 5)Li 1 0.00000 0.00866 8. RY*( 6)Li 1 0.00000 0.05092 9. RY*( 7)Li 1 0.00000 0.13671 10. RY*( 8)Li 1 0.00000 0.28951 11. RY*( 9)Li 1 0.00000 0.00866 12. RY*( 10)Li 1 0.00000 0.05092 13. RY*( 11)Li 1 0.00000 0.13671 14. RY*( 12)Li 1 0.00000 0.28951 15. RY*( 13)Li 1 0.00000 0.00866 16. RY*( 14)Li 1 0.00000 0.05092 17. RY*( 15)Li 1 0.00000 0.13671 18. RY*( 16)Li 1 0.00000 0.64847 19. RY*( 17)Li 1 0.00000 0.66932 20. RY*( 18)Li 1 0.00000 0.64847 21. RY*( 19)Li 1 0.00000 0.66932 22. RY*( 20)Li 1 0.00000 0.64847 23. RY*( 21)Li 1 0.00000 0.66932 24. RY*( 22)Li 1 0.00000 0.64847 25. RY*( 23)Li 1 0.00000 0.66932 26. RY*( 24)Li 1 0.00000 0.64847 27. RY*( 25)Li 1 0.00000 0.66932 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Li 1 S Cor( 1S) 1.00000 -2.02023 2 Li 1 S Ryd( 2S) 0.00000 -0.05337 3 Li 1 S Val( 5S) 0.00000 2.59548 4 Li 1 S Ryd( 3S) 0.00000 0.24151 5 Li 1 S Ryd( 4S) 0.00000 0.75772 6 Li 1 px Ryd( 5p) 0.00000 0.29834 7 Li 1 px Ryd( 2p) 0.00000 0.01091 8 Li 1 px Ryd( 3p) 0.00000 0.05964 9 Li 1 px Ryd( 4p) 0.00000 0.18151 10 Li 1 py Ryd( 5p) 0.00000 0.29834 11 Li 1 py Ryd( 2p) 0.00000 0.01091 12 Li 1 py Ryd( 3p) 0.00000 0.05964 13 Li 1 py Ryd( 4p) 0.00000 0.18151 14 Li 1 pz Ryd( 5p) 0.00000 0.29834 15 Li 1 pz Ryd( 2p) 0.00000 0.01091 16 Li 1 pz Ryd( 3p) 0.00000 0.05964 17 Li 1 pz Ryd( 4p) 0.00000 0.18151 18 Li 1 dxy Ryd( 3d) 0.00000 0.67067 19 Li 1 dxy Ryd( 4d) 0.00000 0.69690 20 Li 1 dxz Ryd( 3d) 0.00000 0.67067 21 Li 1 dxz Ryd( 4d) 0.00000 0.69690 22 Li 1 dyz Ryd( 3d) 0.00000 0.67067 23 Li 1 dyz Ryd( 4d) 0.00000 0.69690 24 Li 1 dx2y2 Ryd( 3d) 0.00000 0.67067 25 Li 1 dx2y2 Ryd( 4d) 0.00000 0.69690 26 Li 1 dz2 Ryd( 3d) 0.00000 0.67067 27 Li 1 dz2 Ryd( 4d) 0.00000 0.69690 WARNING: Population inversion found on atom Li 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Li 1 0.50000 1.00000 0.00000 0.00000 1.00000 ======================================================================= * Total * 0.50000 1.00000 0.00000 0.00000 1.00000 Natural Population -------------------------------------------------------- Core 1.00000 ( 99.9999% of 1) Valence 0.00000 ( 0.0000% of 0) Natural Minimal Basis 1.00000 (100.0000% of 1) Natural Rydberg Basis 0.00000 ( 0.0000% of 1) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core] NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 1.00000 0.00000 1 0 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) ================== ============================ Total Lewis 1.00000 (100.000% of 1) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 1) Rydberg non-Lewis 0.00000 ( 0.000% of 1) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 1) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Li 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.00000) LP*( 1)Li 1 s(100.00%) 3. (0.00000) RY*( 1)Li 1 s(100.00%) 4. (0.00000) RY*( 2)Li 1 s(100.00%) 5. (0.00000) RY*( 3)Li 1 s(100.00%) 6. (0.00000) RY*( 4)Li 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 5)Li 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 6)Li 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 7)Li 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 8)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 9)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*(10)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*(11)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*(12)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(13)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(14)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(15)Li 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(16)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(24)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(25)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Li) 1. CR ( 1)Li 1 1.00000 -2.02023 2. LP*( 1)Li 1 0.00000 -0.05337 3. RY*( 1)Li 1 0.00000 2.59548 4. RY*( 2)Li 1 0.00000 0.24151 5. RY*( 3)Li 1 0.00000 0.75772 6. RY*( 4)Li 1 0.00000 0.29834 7. RY*( 5)Li 1 0.00000 0.01091 8. RY*( 6)Li 1 0.00000 0.05964 9. RY*( 7)Li 1 0.00000 0.18151 10. RY*( 8)Li 1 0.00000 0.29834 11. RY*( 9)Li 1 0.00000 0.01091 12. RY*( 10)Li 1 0.00000 0.05964 13. RY*( 11)Li 1 0.00000 0.18151 14. RY*( 12)Li 1 0.00000 0.29834 15. RY*( 13)Li 1 0.00000 0.01091 16. RY*( 14)Li 1 0.00000 0.05964 17. RY*( 15)Li 1 0.00000 0.18151 18. RY*( 16)Li 1 0.00000 0.67067 19. RY*( 17)Li 1 0.00000 0.69690 20. RY*( 18)Li 1 0.00000 0.67067 21. RY*( 19)Li 1 0.00000 0.69690 22. RY*( 20)Li 1 0.00000 0.67067 23. RY*( 21)Li 1 0.00000 0.69690 24. RY*( 22)Li 1 0.00000 0.67067 25. RY*( 23)Li 1 0.00000 0.69690 26. RY*( 24)Li 1 0.00000 0.67067 27. RY*( 25)Li 1 0.00000 0.69690 ------------------------------- Total Lewis 1.00000 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0001%) ------------------------------- Total unit 1 1.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\Li1(2)\BESSELMAN\18-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Li\\0,2\Li\\Version=ES64L-G16RevC.01\State=2-A1G\HF=-7.491333 1\S2=0.750004\S2-1=0.\S2A=0.75\RMSD=8.854e-11\Dipole=0.,0.,0.\Quadrupo le=0.,0.,0.,0.,0.,0.\PG=OH [O(Li1)]\\@ The archive entry for this job was punched. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:00:42 2023.