Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324057/Gau-29300.inp" -scrdir="/scratch/webmo-13362/324057/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29301. 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: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- Li2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li Li 1 B1 Variables: B1 2.70336 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 2 3 0 0.000000 0.000000 2.703360 --------------------------------------------------------------------- Stoichiometry Li2 Framework group D*H[C*(Li.Li)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 1.351680 2 3 0 0.000000 0.000000 -1.351680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.7128567 19.7128567 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 **** 2 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 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 1.7617316515 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 1.05D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 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: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=2016031. 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(RB3LYP) = -15.0159532423 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -1.99934 -1.99905 -0.13390 Alpha virt. eigenvalues -- -0.05328 -0.03189 -0.03189 -0.02018 0.00655 Alpha virt. eigenvalues -- 0.00680 0.00680 0.00759 0.01174 0.01174 Alpha virt. eigenvalues -- 0.01476 0.02758 0.03050 0.03050 0.05883 Alpha virt. eigenvalues -- 0.07874 0.08759 0.08759 0.09136 0.11050 Alpha virt. eigenvalues -- 0.11460 0.11460 0.17985 0.17985 0.19412 Alpha virt. eigenvalues -- 0.21564 0.21564 0.25433 0.25433 0.29175 Alpha virt. eigenvalues -- 0.35684 0.35684 0.36479 0.44427 0.44427 Alpha virt. eigenvalues -- 0.45230 0.45230 0.49924 0.52846 1.10295 Alpha virt. eigenvalues -- 1.15484 1.15485 1.15553 1.15553 1.17486 Alpha virt. eigenvalues -- 1.17486 1.21948 1.21948 1.35308 3.54337 Alpha virt. eigenvalues -- 3.79715 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V Eigenvalues -- -1.99934 -1.99905 -0.13390 -0.05328 -0.03189 1 1 Li 1S 0.43559 0.43616 -0.08490 -0.06237 0.00000 2 2S 0.30124 0.29928 -0.12017 -0.09079 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.11591 5 2PZ 0.00441 0.00201 -0.04746 0.06771 0.00000 6 3S 0.01067 0.05902 0.40036 0.36918 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25418 9 3PZ -0.00316 -0.04495 -0.06221 0.13425 0.00000 10 4S -0.00672 -0.03157 0.16925 0.22490 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.23332 13 4PZ 0.00174 0.01924 -0.00295 0.18637 0.00000 14 5S 0.00160 -0.00914 0.00720 0.54991 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.08546 17 5PZ -0.00213 0.00056 -0.00658 -0.08419 0.00000 18 6D 0 -0.00061 -0.00026 0.00301 0.00088 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 -0.00127 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 0.00262 0.01306 0.01025 0.01130 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 -0.00783 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 28 2 Li 1S 0.43559 -0.43616 -0.08490 0.06237 0.00000 29 2S 0.30124 -0.29928 -0.12017 0.09079 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.11591 32 2PZ -0.00441 0.00201 0.04746 0.06771 0.00000 33 3S 0.01067 -0.05902 0.40036 -0.36918 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.25418 36 3PZ 0.00316 -0.04495 0.06221 0.13425 0.00000 37 4S -0.00672 0.03157 0.16925 -0.22490 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.23332 40 4PZ -0.00174 0.01924 0.00295 0.18637 0.00000 41 5S 0.00160 0.00914 0.00720 -0.54991 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.08546 44 5PZ 0.00213 0.00056 0.00658 -0.08419 0.00000 45 6D 0 -0.00061 0.00026 0.00301 -0.00088 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00127 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00262 -0.01306 0.01025 -0.01130 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00783 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- -0.03189 -0.02018 0.00655 0.00680 0.00680 1 1 Li 1S 0.00000 0.00952 -0.02292 0.00000 0.00000 2 2S 0.00000 0.01480 -0.03538 0.00000 0.00000 3 2PX 0.11591 0.00000 0.00000 0.00000 0.05570 4 2PY 0.00000 0.00000 0.00000 0.05570 0.00000 5 2PZ 0.00000 0.13987 0.02572 0.00000 0.00000 6 3S 0.00000 -0.02502 0.19925 0.00000 0.00000 7 3PX 0.25418 0.00000 0.00000 0.00000 0.14292 8 3PY 0.00000 0.00000 0.00000 0.14292 0.00000 9 3PZ 0.00000 0.26391 0.01217 0.00000 0.00000 10 4S 0.00000 0.19677 0.03309 0.00000 0.00000 11 4PX 0.23332 0.00000 0.00000 0.00000 0.35946 12 4PY 0.00000 0.00000 0.00000 0.35946 0.00000 13 4PZ 0.00000 0.30026 0.15674 0.00000 0.00000 14 5S 0.00000 0.23759 20.97664 0.00000 0.00000 15 5PX 0.08546 0.00000 0.00000 0.00000 1.69035 16 5PY 0.00000 0.00000 0.00000 1.69035 0.00000 17 5PZ 0.00000 0.22259 -5.38314 0.00000 0.00000 18 6D 0 0.00000 -0.00166 0.00015 0.00000 0.00000 19 6D+1 -0.00127 0.00000 0.00000 0.00000 0.00236 20 6D-1 0.00000 0.00000 0.00000 0.00236 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 0.00599 0.00325 0.00000 0.00000 24 7D+1 -0.00783 0.00000 0.00000 0.00000 0.03076 25 7D-1 0.00000 0.00000 0.00000 0.03076 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 28 2 Li 1S 0.00000 0.00952 0.02292 0.00000 0.00000 29 2S 0.00000 0.01480 0.03538 0.00000 0.00000 30 2PX 0.11591 0.00000 0.00000 0.00000 -0.05570 31 2PY 0.00000 0.00000 0.00000 -0.05570 0.00000 32 2PZ 0.00000 -0.13987 0.02572 0.00000 0.00000 33 3S 0.00000 -0.02502 -0.19925 0.00000 0.00000 34 3PX 0.25418 0.00000 0.00000 0.00000 -0.14292 35 3PY 0.00000 0.00000 0.00000 -0.14292 0.00000 36 3PZ 0.00000 -0.26391 0.01217 0.00000 0.00000 37 4S 0.00000 0.19677 -0.03309 0.00000 0.00000 38 4PX 0.23332 0.00000 0.00000 0.00000 -0.35946 39 4PY 0.00000 0.00000 0.00000 -0.35946 0.00000 40 4PZ 0.00000 -0.30026 0.15674 0.00000 0.00000 41 5S 0.00000 0.23759 -20.97664 0.00000 0.00000 42 5PX 0.08546 0.00000 0.00000 0.00000 -1.69035 43 5PY 0.00000 0.00000 0.00000 -1.69035 0.00000 44 5PZ 0.00000 -0.22259 -5.38314 0.00000 0.00000 45 6D 0 0.00000 -0.00166 -0.00015 0.00000 0.00000 46 6D+1 0.00127 0.00000 0.00000 0.00000 0.00236 47 6D-1 0.00000 0.00000 0.00000 0.00236 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00599 -0.00325 0.00000 0.00000 51 7D+1 0.00783 0.00000 0.00000 0.00000 0.03076 52 7D-1 0.00000 0.00000 0.00000 0.03076 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.00759 0.01174 0.01174 0.01476 0.02758 1 1 Li 1S 0.02013 0.00000 0.00000 -0.00972 0.01771 2 2S 0.02815 0.00000 0.00000 -0.01404 0.02981 3 2PX 0.00000 0.00000 -0.06827 0.00000 0.00000 4 2PY 0.00000 -0.06827 0.00000 0.00000 0.00000 5 2PZ -0.07789 0.00000 0.00000 -0.05740 -0.02853 6 3S -0.09277 0.00000 0.00000 0.00381 -0.23982 7 3PX 0.00000 0.00000 -0.09503 0.00000 0.00000 8 3PY 0.00000 -0.09503 0.00000 0.00000 0.00000 9 3PZ -0.11472 0.00000 0.00000 -0.09547 0.20810 10 4S -0.74625 0.00000 0.00000 0.21492 -0.15572 11 4PX 0.00000 0.00000 -0.32072 0.00000 0.00000 12 4PY 0.00000 -0.32072 0.00000 0.00000 0.00000 13 4PZ -0.39489 0.00000 0.00000 -0.16138 -0.67049 14 5S 0.84019 0.00000 0.00000 0.15664 67.23822 15 5PX 0.00000 0.00000 0.63811 0.00000 0.00000 16 5PY 0.00000 0.63811 0.00000 0.00000 0.00000 17 5PZ 0.03725 0.00000 0.00000 1.86829 -14.90919 18 6D 0 0.00009 0.00000 0.00000 -0.00011 0.00116 19 6D+1 0.00000 0.00000 0.00029 0.00000 0.00000 20 6D-1 0.00000 0.00029 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 -0.01875 0.00000 0.00000 0.01954 -0.06533 24 7D+1 0.00000 0.00000 0.01380 0.00000 0.00000 25 7D-1 0.00000 0.01380 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 28 2 Li 1S 0.02013 0.00000 0.00000 -0.00972 -0.01771 29 2S 0.02815 0.00000 0.00000 -0.01404 -0.02981 30 2PX 0.00000 0.00000 -0.06827 0.00000 0.00000 31 2PY 0.00000 -0.06827 0.00000 0.00000 0.00000 32 2PZ 0.07789 0.00000 0.00000 0.05740 -0.02853 33 3S -0.09277 0.00000 0.00000 0.00381 0.23982 34 3PX 0.00000 0.00000 -0.09503 0.00000 0.00000 35 3PY 0.00000 -0.09503 0.00000 0.00000 0.00000 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0.00000 51 52 53 54 51 7D+1 0.00000 52 7D-1 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Li 1S 1.20049 2 2S 0.78500 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.01898 6 3S 0.65989 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.03851 10 4S 0.27976 11 4PX 0.00000 12 4PY 0.00000 13 4PZ 0.00540 14 5S 0.00874 15 5PX 0.00000 16 5PY 0.00000 17 5PZ 0.00292 18 6D 0 0.00026 19 6D+1 0.00000 20 6D-1 0.00000 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00005 24 7D+1 0.00000 25 7D-1 0.00000 26 7D+2 0.00000 27 7D-2 0.00000 28 2 Li 1S 1.20049 29 2S 0.78500 30 2PX 0.00000 31 2PY 0.00000 32 2PZ 0.01898 33 3S 0.65989 34 3PX 0.00000 35 3PY 0.00000 36 3PZ 0.03851 37 4S 0.27976 38 4PX 0.00000 39 4PY 0.00000 40 4PZ 0.00540 41 5S 0.00874 42 5PX 0.00000 43 5PY 0.00000 44 5PZ 0.00292 45 6D 0 0.00026 46 6D+1 0.00000 47 6D-1 0.00000 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00005 51 7D+1 0.00000 52 7D-1 0.00000 53 7D+2 0.00000 54 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.617888 0.382112 2 Li 0.382112 2.617888 Mulliken charges: 1 1 Li 0.000000 2 Li 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Li 0.000000 2 Li 0.000000 Electronic spatial extent (au): = 64.5377 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= -15.6240 YY= -15.6240 ZZ= -2.9034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2402 YY= -4.2402 ZZ= 8.4804 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= -77.6430 YYYY= -77.6430 ZZZZ= -117.4205 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.8810 XXZZ= -37.1655 YYZZ= -37.1655 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.761731651467D+00 E-N=-3.799647337915D+01 KE= 1.487428619370D+01 Symmetry AG KE= 7.700347251727D+00 Symmetry B1G KE= 4.509102425020D-56 Symmetry B2G KE= 1.218096974777D-33 Symmetry B3G KE= 1.218096974777D-33 Symmetry AU KE= 3.119244079004D-56 Symmetry B1U KE= 7.173938941970D+00 Symmetry B2U KE= 2.479497958688D-34 Symmetry B3U KE= 2.479497958688D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -1.999338 3.585492 2 (SGU)--O -1.999048 3.586969 3 (SGG)--O -0.133897 0.264682 4 (SGU)--V -0.053277 0.191263 5 (PIU)--V -0.031888 0.109669 6 (PIU)--V -0.031888 0.109669 7 (SGG)--V -0.020182 0.133984 8 (SGU)--V 0.006553 0.042272 9 (PIG)--V 0.006798 0.054684 10 (PIG)--V 0.006798 0.054684 11 (SGG)--V 0.007595 0.071171 12 (PIU)--V 0.011740 0.047640 13 (PIU)--V 0.011740 0.047640 14 (SGG)--V 0.014756 0.047300 15 (SGU)--V 0.027581 0.055014 16 (PIG)--V 0.030505 0.111215 17 (PIG)--V 0.030505 0.111215 18 (SGU)--V 0.058833 0.144072 19 (SGG)--V 0.078742 0.197507 20 (PIU)--V 0.087593 0.204409 21 (PIU)--V 0.087593 0.204409 22 (SGG)--V 0.091359 0.305763 23 (SGU)--V 0.110497 0.236966 24 (PIG)--V 0.114604 0.274031 25 (PIG)--V 0.114604 0.274031 26 (DLTG)--V 0.179848 0.317054 27 (DLTG)--V 0.179848 0.317054 28 (SGU)--V 0.194123 0.498783 29 (PIU)--V 0.215643 0.372395 30 (PIU)--V 0.215643 0.372395 31 (DLTU)--V 0.254332 0.392060 32 (DLTU)--V 0.254332 0.392060 33 (SGG)--V 0.291753 0.484902 34 (PIG)--V 0.356844 0.514936 35 (PIG)--V 0.356844 0.514936 36 (SGU)--V 0.364795 0.734797 37 (PIU)--V 0.444266 0.945644 38 (PIU)--V 0.444266 0.945644 39 (PIG)--V 0.452299 0.933507 40 (PIG)--V 0.452299 0.933507 41 (SGG)--V 0.499244 0.972110 42 (SGU)--V 0.528465 1.094261 43 (SGG)--V 1.102952 1.521664 44 (DLTG)--V 1.154845 1.567663 45 (DLTG)--V 1.154848 1.567662 46 (PIU)--V 1.155528 1.566488 47 (PIU)--V 1.155528 1.566488 48 (DLTU)--V 1.174856 1.587783 49 (DLTU)--V 1.174859 1.587783 50 (PIG)--V 1.219478 1.644630 51 (PIG)--V 1.219478 1.644630 52 (SGU)--V 1.353079 1.799670 53 (SGG)--V 3.543366 9.865460 54 (SGU)--V 3.797149 10.076230 Total kinetic energy from orbitals= 1.487428619370D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324057/Gau-29301.EIn" output file "/scratch/webmo-13362/324057/Gau-29301.EOu" message file "/scratch/webmo-13362/324057/Gau-29301.EMs" fchk file "/scratch/webmo-13362/324057/Gau-29301.EFC" mat. el file "/scratch/webmo-13362/324057/Gau-29301.EUF" Writing Wrt12E file "/scratch/webmo-13362/324057/Gau-29301.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Li2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Li 1 s Cor( 1s) 1.99993 -1.99910 2 Li 1 s Val( 2s) 0.97246 -0.08303 3 Li 1 s Ryd( 3s) 0.00000 1.81542 4 Li 1 s Ryd( 4s) 0.00000 0.97657 5 Li 1 s Ryd( 5s) 0.00000 0.52792 6 Li 1 px Ryd( 2p) 0.00000 0.03568 7 Li 1 px Ryd( 3p) 0.00000 0.42740 8 Li 1 px Ryd( 5p) 0.00000 0.08298 9 Li 1 px Ryd( 4p) 0.00000 0.03114 10 Li 1 py Ryd( 2p) 0.00000 0.03568 11 Li 1 py Ryd( 3p) 0.00000 0.42740 12 Li 1 py Ryd( 5p) 0.00000 0.08298 13 Li 1 py Ryd( 4p) 0.00000 0.03114 14 Li 1 pz Ryd( 2p) 0.02691 0.10161 15 Li 1 pz Ryd( 3p) 0.00005 0.47151 16 Li 1 pz Ryd( 4p) 0.00000 0.15663 17 Li 1 pz Ryd( 5p) 0.00000 0.31003 18 Li 1 dxy Ryd( 3d) 0.00000 0.28545 19 Li 1 dxy Ryd( 4d) 0.00000 1.09649 20 Li 1 dxz Ryd( 3d) 0.00000 0.34425 21 Li 1 dxz Ryd( 4d) 0.00000 1.11025 22 Li 1 dyz Ryd( 3d) 0.00000 0.34425 23 Li 1 dyz Ryd( 4d) 0.00000 1.11025 24 Li 1 dx2y2 Ryd( 4d) 0.00000 0.28545 25 Li 1 dx2y2 Ryd( 3d) 0.00000 1.09649 26 Li 1 dz2 Ryd( 3d) 0.00064 0.50522 27 Li 1 dz2 Ryd( 4d) 0.00000 1.14975 28 Li 2 s Cor( 1s) 1.99993 -1.99910 29 Li 2 s Val( 2s) 0.97246 -0.08303 30 Li 2 s Ryd( 3s) 0.00000 1.81543 31 Li 2 s Ryd( 4s) 0.00000 0.97657 32 Li 2 s Ryd( 5s) 0.00000 0.52792 33 Li 2 px Ryd( 2p) 0.00000 0.03568 34 Li 2 px Ryd( 3p) 0.00000 0.42740 35 Li 2 px Ryd( 5p) 0.00000 0.08298 36 Li 2 px Ryd( 4p) 0.00000 0.03114 37 Li 2 py Ryd( 2p) 0.00000 0.03568 38 Li 2 py Ryd( 3p) 0.00000 0.42740 39 Li 2 py Ryd( 5p) 0.00000 0.08298 40 Li 2 py Ryd( 4p) 0.00000 0.03114 41 Li 2 pz Ryd( 2p) 0.02691 0.10161 42 Li 2 pz Ryd( 3p) 0.00005 0.47151 43 Li 2 pz Ryd( 4p) 0.00000 0.15663 44 Li 2 pz Ryd( 5p) 0.00000 0.31003 45 Li 2 dxy Ryd( 3d) 0.00000 0.28545 46 Li 2 dxy Ryd( 4d) 0.00000 1.09649 47 Li 2 dxz Ryd( 3d) 0.00000 0.34425 48 Li 2 dxz Ryd( 4d) 0.00000 1.11025 49 Li 2 dyz Ryd( 3d) 0.00000 0.34425 50 Li 2 dyz Ryd( 4d) 0.00000 1.11025 51 Li 2 dx2y2 Ryd( 3d) 0.00000 0.28545 52 Li 2 dx2y2 Ryd( 4d) 0.00000 1.09649 53 Li 2 dz2 Ryd( 3d) 0.00064 0.50522 54 Li 2 dz2 Ryd( 4d) 0.00000 1.14975 Population inversion found on atom Li 1 Population inversion found on atom Li 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Li 1 0.00000 1.99993 0.97246 0.02761 3.00000 Li 2 0.00000 1.99993 0.97246 0.02761 3.00000 ==================================================================== * Total * 0.00000 3.99986 1.94492 0.05521 6.00000 Natural Population --------------------------------------------------------- Core 3.99986 ( 99.9966% of 4) Valence 1.94492 ( 97.2462% of 2) Natural Minimal Basis 5.94479 ( 99.0798% of 6) Natural Rydberg Basis 0.05521 ( 0.9202% of 6) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2s( 0.97)2p( 0.03) Li 2 [core]2s( 0.97)2p( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 5.99986 0.00014 2 1 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99986 ( 99.997% of 4) Valence Lewis 2.00000 (100.000% of 2) ================== ============================= Total Lewis 5.99986 ( 99.998% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00014 ( 0.002% of 6) ================== ============================= Total non-Lewis 0.00014 ( 0.002% of 6) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99993) 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. (1.99993) CR ( 1)Li 2 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 3. (2.00000) BD ( 1)Li 1-Li 2 ( 50.00%) 0.7071*Li 1 s( 97.25%)p 0.03( 2.69%)d 0.00( 0.06%) 0.0000 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1640 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 0.0001 ( 50.00%) 0.7071*Li 2 s( 97.25%)p 0.03( 2.69%)d 0.00( 0.06%) 0.0000 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1640 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 0.0001 ---------------- non-Lewis ---------------------------------------------------- 4. (0.00000) BD*( 1)Li 1-Li 2 ( 50.00%) 0.7071*Li 1 s( 97.25%)p 0.03( 2.69%)d 0.00( 0.06%) ( 50.00%) -0.7071*Li 2 s( 97.25%)p 0.03( 2.69%)d 0.00( 0.06%) 5. (0.00006) RY ( 1)Li 1 s( 3.38%)p26.08( 88.17%)d 2.50( 8.45%) 6. (0.00001) RY ( 2)Li 1 s( 31.54%)p 2.02( 63.72%)d 0.15( 4.75%) 7. (0.00000) RY ( 3)Li 1 s( 25.25%)p 2.92( 73.74%)d 0.04( 1.01%) 8. (0.00000) RY ( 4)Li 1 s( 85.87%)p 0.11( 9.70%)d 0.05( 4.42%) 9. (0.00000) RY ( 5)Li 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY ( 6)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 7)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 8)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 9)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY (10)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY (11)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY (12)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY (13)Li 1 s( 5.00%)p 2.68( 13.39%)d16.32( 81.61%) 18. (0.00000) RY (14)Li 1 s( 68.68%)p 0.38( 26.40%)d 0.07( 4.92%) 19. (0.00000) RY (15)Li 1 s( 11.45%)p 5.33( 61.00%)d 2.41( 27.55%) 20. (0.00000) RY (16)Li 1 s( 65.32%)p 0.53( 34.59%)d 0.00( 0.09%) 21. (0.00000) RY (17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (24)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (25)Li 1 s( 6.26%)p 4.25( 26.61%)d10.72( 67.13%) 30. (0.00006) RY ( 1)Li 2 s( 3.38%)p26.08( 88.17%)d 2.50( 8.45%) 31. (0.00001) RY ( 2)Li 2 s( 31.54%)p 2.02( 63.72%)d 0.15( 4.75%) 32. (0.00000) RY ( 3)Li 2 s( 6.97%)p 8.61( 60.02%)d 4.73( 33.01%) 33. (0.00000) RY ( 4)Li 2 s( 85.17%)p 0.09( 7.33%)d 0.09( 7.50%) 34. (0.00000) RY ( 5)Li 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY ( 6)Li 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY ( 7)Li 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY ( 8)Li 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 9)Li 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY (10)Li 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY (11)Li 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY (12)Li 2 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY (13)Li 2 s( 8.27%)p 6.41( 53.02%)d 4.68( 38.71%) 43. (0.00000) RY (14)Li 2 s( 0.04%)p99.99( 5.99%)d99.99( 93.96%) 44. (0.00000) RY (15)Li 2 s( 65.61%)p 0.50( 33.10%)d 0.02( 1.29%) 45. (0.00000) RY (16)Li 2 s( 51.90%)p 0.91( 47.20%)d 0.02( 0.89%) 46. (0.00000) RY (17)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (18)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (19)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (20)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (21)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (22)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (23)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (24)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY (25)Li 2 s( 49.86%)p 0.78( 38.76%)d 0.23( 11.37%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO 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 (Li2) ------ Lewis -------------------------------------- 1. CR ( 1)Li 1 1.99993 -1.99910 2. CR ( 1)Li 2 1.99993 -1.99910 3. BD ( 1)Li 1-Li 2 2.00000 -0.13390 ------ non-Lewis ---------------------------------- 4. BD*( 1)Li 1-Li 2 0.00000 -0.01201 5. RY ( 1)Li 1 0.00006 0.54783 6. RY ( 2)Li 1 0.00001 0.82046 7. RY ( 3)Li 1 0.00000 0.16389 8. RY ( 4)Li 1 0.00000 0.46024 9. RY ( 5)Li 1 0.00000 0.03568 10. RY ( 6)Li 1 0.00000 0.42740 11. RY ( 7)Li 1 0.00000 0.08298 12. RY ( 8)Li 1 0.00000 0.03114 13. RY ( 9)Li 1 0.00000 0.03568 14. RY (10)Li 1 0.00000 0.42740 15. RY (11)Li 1 0.00000 0.08298 16. RY (12)Li 1 0.00000 0.03114 17. RY (13)Li 1 0.00000 0.42160 18. RY (14)Li 1 0.00000 1.58581 19. RY (15)Li 1 0.00000 0.41666 20. RY (16)Li 1 0.00000 0.83491 21. RY (17)Li 1 0.00000 0.28545 22. RY (18)Li 1 0.00000 1.09649 23. RY (19)Li 1 0.00000 0.34425 24. RY (20)Li 1 0.00000 1.11025 25. RY (21)Li 1 0.00000 0.34425 26. RY (22)Li 1 0.00000 1.11025 27. RY (23)Li 1 0.00000 0.28545 28. RY (24)Li 1 0.00000 1.09649 29. RY (25)Li 1 0.00000 0.75322 30. RY ( 1)Li 2 0.00006 0.54783 31. RY ( 2)Li 2 0.00001 0.82046 32. RY ( 3)Li 2 0.00000 0.58473 33. RY ( 4)Li 2 0.00000 0.49066 34. RY ( 5)Li 2 0.00000 0.03568 35. RY ( 6)Li 2 0.00000 0.42740 36. RY ( 7)Li 2 0.00000 0.08298 37. RY ( 8)Li 2 0.00000 0.03114 38. RY ( 9)Li 2 0.00000 0.03568 39. RY (10)Li 2 0.00000 0.42740 40. RY (11)Li 2 0.00000 0.08298 41. RY (12)Li 2 0.00000 0.03114 42. RY (13)Li 2 0.00000 0.30543 43. RY (14)Li 2 0.00000 0.99428 44. RY (15)Li 2 0.00000 1.05019 45. RY (16)Li 2 0.00000 0.92465 46. RY (17)Li 2 0.00000 0.28545 47. RY (18)Li 2 0.00000 1.09649 48. RY (19)Li 2 0.00000 0.34425 49. RY (20)Li 2 0.00000 1.11025 50. RY (21)Li 2 0.00000 0.34425 51. RY (22)Li 2 0.00000 1.11025 52. RY (23)Li 2 0.00000 0.28545 53. RY (24)Li 2 0.00000 1.09649 54. RY (25)Li 2 0.00000 0.28639 ------------------------------- Total Lewis 5.99986 ( 99.9977%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00014 ( 0.0023%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758265 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00014, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00014 0.00002 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Li 0 1 2. Li 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Li t 0.0000 1.0000 c --- 1.0000 i --- 0.0000 2. Li t 1.0000 0.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 1.0000 1.0000 0.0000 2. Li 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1170792 words (8.93 MB) Maximum scratch memory used by G09NBO was 23134 words (0.18 MB) Read Unf file /scratch/webmo-13362/324057/Gau-29301.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Li2 NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 0 Multip= 1 NE= 6 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -15.0159532423 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\Li2\ZDANOVSKAIA\19-Jan-20 19\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conne ctivity\\Li2\\0,1\Li\Li,1,2.70336\\Version=EM64L-G09RevD.01\State=1-SG G\HF=-15.0159532\RMSD=1.444e-09\Dipole=0.,0.,0.\Quadrupole=-3.1524862, -3.1524862,6.3049725,0.,0.,0.\PG=D*H [C*(Li1.Li1)]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:42:02 2019.