Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33278/Gau-1495708.inp" -scrdir="/scratch/webmo-1704971/33278/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1495709. 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). 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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 20-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; ----------- V (quartet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 V Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 23 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry V(4) Framework group OH[O(V)] 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 23 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 0.2268780000D+06 0.5597979051D-03 0.3389960000D+05 0.4411207493D-02 0.7720240000D+04 0.2277257878D-01 0.2191530000D+04 0.9176207261D-01 0.7191690000D+03 0.2906470724D+00 0.2620860000D+03 0.6775569925D+00 S 1 1.00 0.000000000000 0.1036530000D+03 0.1000000000D+01 S 1 1.00 0.000000000000 0.4325480000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1350880000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.5567150000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1451740000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5744450000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.9282000000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3553200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1066000000D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1398430000D+04 0.3120006131D-02 0.3315710000D+03 0.2529537681D-01 0.1070020000D+03 0.1185019151D+00 0.4031830000D+02 0.3518025604D+00 0.1646350000D+02 0.6214060809D+00 P 1 1.00 0.000000000000 0.7023520000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2790250000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1146090000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.4472720000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1112480000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3637800000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.3022120000D+02 0.5345792114D-01 0.8272180000D+01 0.2884372767D+00 0.2758230000D+01 0.7838768120D+00 D 1 1.00 0.000000000000 0.9421370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.3052980000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.8200000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1560000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.3900000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 104 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 10 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= 65 RedAO= T EigKep= 1.08D-02 NBF= 18 4 4 4 2 11 11 11 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 4 4 2 11 11 11 ExpMin= 1.07D-02 ExpMax= 2.27D+05 ExpMxC= 7.72D+03 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) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state of the initial guess is 4-A1G. Initial guess = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4272144. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -943.891810825 A.U. after 17 cycles NFock= 17 Conv=0.86D-09 -V/T= 2.0010 = 0.0000 = 0.0000 = 1.5000 = 3.7540 S= 1.5010 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 3.7540, after 3.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) Virtual (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -196.89215 -22.27381 -18.78147 -18.78147 -18.78147 Alpha occ. eigenvalues -- -2.71145 -1.74402 -1.74402 -1.74402 -0.29222 Alpha occ. eigenvalues -- -0.29222 -0.29222 -0.19626 Alpha virt. eigenvalues -- -0.13115 -0.13115 -0.04062 -0.04062 -0.04062 Alpha virt. eigenvalues -- 0.00194 0.12570 0.13718 0.13718 0.13718 Alpha virt. eigenvalues -- 0.14687 0.14687 0.14687 0.15868 0.15868 Alpha virt. eigenvalues -- 0.92543 0.92543 0.92543 0.96129 0.96129 Alpha virt. eigenvalues -- 1.04202 1.05502 1.05502 1.05502 1.06912 Alpha virt. eigenvalues -- 1.06912 1.06912 1.20757 1.20757 1.20757 Alpha virt. eigenvalues -- 1.95107 4.06607 4.06607 4.06607 4.10918 Alpha virt. eigenvalues -- 4.10918 4.16867 4.19022 4.19022 4.19022 Alpha virt. eigenvalues -- 4.21330 4.21330 4.21330 6.09776 6.09776 Alpha virt. eigenvalues -- 6.09776 19.49165 26.84917 26.84917 26.84917 Alpha virt. eigenvalues -- 118.08891 643.40450 Beta occ. eigenvalues -- -196.89254 -22.23491 -18.74917 -18.74917 -18.74917 Beta occ. eigenvalues -- -2.59530 -1.62098 -1.62098 -1.62098 -0.17750 Beta virt. eigenvalues -- -0.09022 -0.09022 -0.06637 -0.06637 -0.06637 Beta virt. eigenvalues -- -0.03347 -0.03347 -0.03347 0.00374 0.13603 Beta virt. eigenvalues -- 0.14995 0.14995 0.14995 0.16499 0.16499 Beta virt. eigenvalues -- 0.17067 0.17067 0.17067 0.98255 0.98255 Beta virt. eigenvalues -- 0.99758 0.99758 0.99758 1.09417 1.09417 Beta virt. eigenvalues -- 1.09417 1.09973 1.09973 1.09973 1.10669 Beta virt. eigenvalues -- 1.25546 1.25546 1.25546 2.01730 4.14651 Beta virt. eigenvalues -- 4.14651 4.17086 4.17086 4.17086 4.28122 Beta virt. eigenvalues -- 4.28122 4.28122 4.29801 4.29801 4.29801 Beta virt. eigenvalues -- 4.31888 6.17358 6.17358 6.17358 19.55059 Beta virt. eigenvalues -- 26.89748 26.89748 26.89748 118.10781 643.40791 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -196.89215 -22.27381 -18.78147 -18.78147 -18.78147 1 1 V 1S 0.44681 -0.14674 0.00000 0.00000 0.00000 2 2S 0.41373 -0.22773 0.00000 0.00000 0.00000 3 3S 0.23519 -0.12008 0.00000 0.00000 0.00000 4 4S 0.01835 0.48044 0.00000 0.00000 0.00000 5 5S -0.00363 0.62720 0.00000 0.00000 0.00000 6 6S 0.00110 0.06186 0.00000 0.00000 0.00000 7 7S -0.00052 -0.01512 0.00000 0.00000 0.00000 8 8S 0.00018 0.00426 0.00000 0.00000 0.00000 9 9S -0.00012 -0.00277 0.00000 0.00000 0.00000 10 10S 0.00003 0.00078 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.00000 0.68455 12 11PY 0.00000 0.00000 0.68455 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.68455 0.00000 14 12PX 0.00000 0.00000 0.00000 0.00000 0.35130 15 12PY 0.00000 0.00000 0.35130 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.35130 0.00000 17 13PX 0.00000 0.00000 0.00000 0.00000 0.08417 18 13PY 0.00000 0.00000 0.08417 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.08417 0.00000 20 14PX 0.00000 0.00000 0.00000 0.00000 -0.00785 21 14PY 0.00000 0.00000 -0.00785 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 -0.00785 0.00000 23 15PX 0.00000 0.00000 0.00000 0.00000 0.00334 24 15PY 0.00000 0.00000 0.00334 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00334 0.00000 26 16PX 0.00000 0.00000 0.00000 0.00000 -0.00098 27 16PY 0.00000 0.00000 -0.00098 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 29 17PX 0.00000 0.00000 0.00000 0.00000 0.00036 30 17PY 0.00000 0.00000 0.00036 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00036 0.00000 32 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 -0.00038 0.00000 53 22F+1 0.00000 0.00000 0.00000 0.00000 0.00023 54 22F-1 0.00000 0.00000 0.00023 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 -0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 0.00000 -0.00030 58 22F-3 0.00000 0.00000 0.00030 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00004 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 -0.00002 61 23F-1 0.00000 0.00000 -0.00002 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00003 65 23F-3 0.00000 0.00000 -0.00003 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (T2G)--O Eigenvalues -- -2.71145 -1.74402 -1.74402 -1.74402 -0.29222 1 1 V 1S 0.05527 0.00000 0.00000 0.00000 0.00000 2 2S 0.08992 0.00000 0.00000 0.00000 0.00000 3 3S 0.05297 0.00000 0.00000 0.00000 0.00000 4 4S -0.28134 0.00000 0.00000 0.00000 0.00000 5 5S -0.49701 0.00000 0.00000 0.00000 0.00000 6 6S 0.66929 0.00000 0.00000 0.00000 0.00000 7 7S 0.58004 0.00000 0.00000 0.00000 0.00000 8 8S 0.01824 0.00000 0.00000 0.00000 0.00000 9 9S -0.00730 0.00000 0.00000 0.00000 0.00000 10 10S 0.00171 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 -0.27049 0.00000 12 11PY 0.00000 -0.27049 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 -0.27049 0.00000 0.00000 14 12PX 0.00000 0.00000 0.00000 -0.13471 0.00000 15 12PY 0.00000 -0.13471 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 -0.13471 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58 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000 61 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000 65 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21D-2 0.00994 52 22F 0 0.00000 0.00005 53 22F+1 0.00000 -0.00000 0.00002 54 22F-1 0.00000 0.00000 -0.00000 0.00002 55 22F+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 56 22F-2 0.00000 0.00000 -0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 22F-3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 23F 0 0.00000 0.00001 -0.00000 -0.00000 0.00000 60 23F+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 61 23F-1 0.00000 -0.00000 0.00000 0.00000 -0.00000 62 23F+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 63 23F-2 0.00000 0.00000 -0.00000 0.00000 0.00000 64 23F+3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 65 23F-3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 56 57 58 59 60 56 22F-2 0.00000 57 22F+3 -0.00000 0.00003 58 22F-3 0.00000 -0.00000 0.00003 59 23F 0 0.00000 -0.00000 -0.00000 0.00001 60 23F+1 0.00000 0.00000 -0.00000 0.00000 0.00001 61 23F-1 0.00000 -0.00000 0.00000 0.00000 -0.00000 62 23F+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 63 23F-2 0.00000 0.00000 -0.00000 0.00000 0.00000 64 23F+3 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 65 23F-3 -0.00000 0.00000 0.00001 -0.00000 -0.00000 61 62 63 64 65 61 23F-1 0.00001 62 23F+2 -0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 64 23F+3 -0.00000 0.00000 0.00000 0.00001 65 23F-3 -0.00000 -0.00000 -0.00000 0.00000 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 V 1S 0.85212 0.42606 0.42606 -0.00000 2 2S 0.80540 0.40270 0.40270 0.00000 3 3S 0.30302 0.15156 0.15146 0.00011 4 4S 0.88919 0.44383 0.44537 -0.00154 5 5S 1.09923 0.54996 0.54926 0.00070 6 6S 1.06906 0.53945 0.52961 0.00983 7 7S 0.95557 0.47488 0.48069 -0.00581 8 8S 1.28185 0.69306 0.58879 0.10427 9 9S 0.72656 0.30804 0.41852 -0.11049 10 10S 0.01800 0.01046 0.00754 0.00292 11 11PX 1.39045 0.69483 0.69562 -0.00079 12 11PY 1.39045 0.69483 0.69562 -0.00079 13 11PZ 1.39045 0.69483 0.69562 -0.00079 14 12PX 0.56008 0.28010 0.27998 0.00012 15 12PY 0.56008 0.28010 0.27998 0.00012 16 12PZ 0.56008 0.28010 0.27998 0.00012 17 13PX 0.50451 0.25323 0.25129 0.00194 18 13PY 0.50451 0.25323 0.25129 0.00194 19 13PZ 0.50451 0.25323 0.25129 0.00194 20 14PX 1.06132 0.53417 0.52715 0.00702 21 14PY 1.06132 0.53417 0.52715 0.00702 22 14PZ 1.06132 0.53417 0.52715 0.00702 23 15PX 0.47523 0.23394 0.24129 -0.00734 24 15PY 0.47523 0.23394 0.24129 -0.00734 25 15PZ 0.47523 0.23394 0.24129 -0.00734 26 16PX 0.00870 0.00381 0.00490 -0.00109 27 16PY 0.00870 0.00381 0.00490 -0.00109 28 16PZ 0.00870 0.00381 0.00490 -0.00109 29 17PX -0.00038 -0.00014 -0.00024 0.00009 30 17PY -0.00038 -0.00014 -0.00024 0.00009 31 17PZ -0.00038 -0.00014 -0.00024 0.00009 32 18D 0 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.30429 0.30429 0.00000 0.30429 34 18D-1 0.30429 0.30429 0.00000 0.30429 35 18D+2 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.30429 0.30429 0.00000 0.30429 37 19D 0 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.39967 0.39967 0.00000 0.39967 39 19D-1 0.39967 0.39967 0.00000 0.39967 40 19D+2 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.39967 0.39967 0.00000 0.39967 42 20D 0 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.26244 0.26244 0.00000 0.26244 44 20D-1 0.26244 0.26244 0.00000 0.26244 45 20D+2 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.26244 0.26244 0.00000 0.26244 47 21D 0 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.03360 0.03360 0.00000 0.03360 49 21D-1 0.03360 0.03360 0.00000 0.03360 50 21D+2 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.03360 0.03360 0.00000 0.03360 52 22F 0 0.00006 0.00005 0.00001 0.00003 53 22F+1 0.00002 0.00002 0.00001 0.00001 54 22F-1 0.00002 0.00002 0.00001 0.00001 55 22F+2 0.00000 0.00000 0.00000 -0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00004 0.00003 0.00001 0.00002 58 22F-3 0.00004 0.00003 0.00001 0.00002 59 23F 0 0.00002 0.00002 0.00000 0.00002 60 23F+1 0.00001 0.00001 0.00000 0.00001 61 23F-1 0.00001 0.00001 0.00000 0.00001 62 23F+2 0.00000 0.00000 0.00000 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00001 0.00001 0.00000 0.00001 65 23F-3 0.00001 0.00001 0.00000 0.00001 Condensed to atoms (all electrons): 1 1 V 23.000000 Atomic-Atomic Spin Densities. 1 1 V 3.000000 Mulliken charges and spin densities: 1 2 1 V -0.000000 3.000000 Sum of Mulliken charges = -0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 V -0.000000 3.000000 Electronic spatial extent (au): = 45.1209 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= -20.2297 YY= -20.2297 ZZ= -20.2297 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= -52.6592 YYYY= -52.6592 ZZZZ= -52.6592 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -17.9919 XXZZ= -17.9919 YYZZ= -17.9919 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.237436633786D+03 KE= 9.429352650384D+02 Symmetry AG KE= 6.171748521897D+02 Symmetry B1G KE= 4.661528240421D+00 Symmetry B2G KE= 4.661528240421D+00 Symmetry B3G KE= 4.661528240421D+00 Symmetry AU KE= 8.288082638974D-36 Symmetry B1U KE= 1.039252760425D+02 Symmetry B2U KE= 1.039252760425D+02 Symmetry B3U KE= 1.039252760425D+02 Symmetry AG SP=-1.762943332590D-14 Symmetry B1G SP= 1.000000000000D+00 Symmetry B2G SP= 1.000000000000D+00 Symmetry B3G SP= 1.000000000000D+00 Symmetry AU SP= 9.776085186245D-37 Symmetry B1U SP= 1.833699211918D-15 Symmetry B2U SP= 1.465981944670D-15 Symmetry B3U SP= 2.074343355923D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -196.892154 253.641671 2 (A1G)--O -22.273808 44.739269 3 (T1U)--O -18.781473 43.845253 4 (T1U)--O -18.781473 43.845253 5 (T1U)--O -18.781473 43.845253 6 (A1G)--O -2.711445 9.330111 7 (T1U)--O -1.744021 8.108404 8 (T1U)--O -1.744021 8.108404 9 (T1U)--O -1.744021 8.108404 10 (T2G)--O -0.292224 4.661528 11 (T2G)--O -0.292224 4.661528 12 (T2G)--O -0.292224 4.661528 13 (A1G)--O -0.196265 0.908821 14 (EG)--V -0.131147 4.148392 15 (EG)--V -0.131147 4.148392 16 (T1U)--V -0.040618 0.444056 17 (T1U)--V -0.040618 0.444056 18 (T1U)--V -0.040618 0.444056 19 (A1G)--V 0.001939 0.118092 20 (A1G)--V 0.125704 0.762083 21 (T1U)--V 0.137184 0.866306 22 (T1U)--V 0.137184 0.866306 23 (T1U)--V 0.137184 0.866306 24 (T2G)--V 0.146866 0.792746 25 (T2G)--V 0.146866 0.792746 26 (T2G)--V 0.146866 0.792746 27 (EG)--V 0.158676 1.044223 28 (EG)--V 0.158676 1.044223 29 (T2G)--V 0.925435 3.719279 30 (T2G)--V 0.925435 3.719279 31 (T2G)--V 0.925435 3.719279 32 (EG)--V 0.961287 3.897707 33 (EG)--V 0.961287 3.897707 34 (A2U)--V 1.042019 1.787456 35 (T2U)--V 1.055022 1.785076 36 (T2U)--V 1.055022 1.785076 37 (T2U)--V 1.055022 1.785076 38 (T1U)--V 1.069118 1.801916 39 (T1U)--V 1.069118 1.801916 40 (T1U)--V 1.069118 1.801916 41 (T1U)--V 1.207565 5.256000 42 (T1U)--V 1.207565 5.256000 43 (T1U)--V 1.207565 5.256000 44 (A1G)--V 1.951073 10.191963 45 (T2G)--V 4.066073 13.288560 46 (T2G)--V 4.066073 13.288560 47 (T2G)--V 4.066073 13.288560 48 (EG)--V 4.109180 13.371792 49 (EG)--V 4.109180 13.371792 50 (A2U)--V 4.168675 7.477268 51 (T2U)--V 4.190220 7.479647 52 (T2U)--V 4.190220 7.479647 53 (T2U)--V 4.190220 7.479647 54 (T1U)--V 4.213299 7.482116 55 (T1U)--V 4.213299 7.482116 56 (T1U)--V 4.213299 7.482116 57 (T1U)--V 6.097762 19.213432 58 (T1U)--V 6.097762 19.213432 59 (T1U)--V 6.097762 19.213432 60 (A1G)--V 19.491649 67.744510 61 (T1U)--V 26.849169 80.808674 62 (T1U)--V 26.849169 80.808674 63 (T1U)--V 26.849169 80.808674 64 (A1G)--V 118.088914 276.914788 65 (A1G)--V 643.404495 1288.781260 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -196.892541 253.642128 2 (A1G)--O -22.234906 44.850204 3 (T1U)--O -18.749171 43.953684 4 (T1U)--O -18.749171 43.953684 5 (T1U)--O -18.749171 43.953684 6 (A1G)--O -2.595295 9.267733 7 (T1U)--O -1.620984 8.017935 8 (T1U)--O -1.620984 8.017935 9 (T1U)--O -1.620984 8.017935 10 (A1G)--O -0.177500 0.794915 11 (EG)--V -0.090225 3.871802 12 (EG)--V -0.090225 3.871802 13 (T2G)--V -0.066367 3.674941 14 (T2G)--V -0.066367 3.674941 15 (T2G)--V -0.066367 3.674941 16 (T1U)--V -0.033471 0.380614 17 (T1U)--V -0.033471 0.380614 18 (T1U)--V -0.033471 0.380614 19 (A1G)--V 0.003737 0.117487 20 (A1G)--V 0.136034 0.816249 21 (T1U)--V 0.149949 0.883152 22 (T1U)--V 0.149949 0.883152 23 (T1U)--V 0.149949 0.883152 24 (EG)--V 0.164990 1.214836 25 (EG)--V 0.164990 1.214836 26 (T2G)--V 0.170672 1.343480 27 (T2G)--V 0.170672 1.343480 28 (T2G)--V 0.170672 1.343480 29 (EG)--V 0.982553 3.986796 30 (EG)--V 0.982553 3.986796 31 (T2G)--V 0.997581 4.045766 32 (T2G)--V 0.997581 4.045766 33 (T2G)--V 0.997581 4.045766 34 (T1U)--V 1.094169 1.779728 35 (T1U)--V 1.094169 1.779728 36 (T1U)--V 1.094169 1.779728 37 (T2U)--V 1.099730 1.775384 38 (T2U)--V 1.099730 1.775384 39 (T2U)--V 1.099730 1.775384 40 (A2U)--V 1.106690 1.773986 41 (T1U)--V 1.255455 5.331268 42 (T1U)--V 1.255455 5.331268 43 (T1U)--V 1.255455 5.331268 44 (A1G)--V 2.017300 10.269531 45 (EG)--V 4.146511 13.388680 46 (EG)--V 4.146511 13.388680 47 (T2G)--V 4.170857 13.397926 48 (T2G)--V 4.170857 13.397926 49 (T2G)--V 4.170857 13.397926 50 (T1U)--V 4.281224 7.488720 51 (T1U)--V 4.281224 7.488720 52 (T1U)--V 4.281224 7.488720 53 (T2U)--V 4.298005 7.489340 54 (T2U)--V 4.298005 7.489340 55 (T2U)--V 4.298005 7.489340 56 (A2U)--V 4.318884 7.490738 57 (T1U)--V 6.173576 19.244903 58 (T1U)--V 6.173576 19.244903 59 (T1U)--V 6.173576 19.244903 60 (A1G)--V 19.550594 67.705886 61 (T1U)--V 26.897482 80.746152 62 (T1U)--V 26.897482 80.746152 63 (T1U)--V 26.897482 80.746152 64 (A1G)--V 118.107805 276.890921 65 (A1G)--V 643.407907 1288.777512 Total kinetic energy from orbitals= 9.429352650384D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 V(51) -0.05452 -21.40481 -7.63777 -7.13988 -------------------------------------------------------- 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 V(51) 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: V (quartet) Storage needed: 13325 in NPA, 21777 in NBO ( 104857591 available) GSVD: LWork= -569 too small for GESVD, short by 9734 words or 9734 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 V 1 S Cor( 1S) 2.00000 2 V 1 S Cor( 2S) 2.00000 3 V 1 S Cor( 3S) 2.00000 4 V 1 S Val( 4S) 1.99831 5 V 1 S Ryd( 5S) 0.00169 6 V 1 S Ryd( 6S) 0.00000 7 V 1 S Ryd( 7S) 0.00000 8 V 1 S Ryd(10S) 0.00000 9 V 1 S Ryd( 9S) 0.00000 10 V 1 S Ryd( 8S) 0.00000 11 V 1 px Cor( 2p) 2.00000 12 V 1 px Cor( 3p) 1.99989 13 V 1 px Val( 4p) 0.00002 14 V 1 px Ryd( 5p) 0.00000 15 V 1 px Ryd( 7p) 0.00000 16 V 1 px Ryd( 6p) 0.00000 17 V 1 px Ryd( 8p) 0.00000 18 V 1 py Cor( 2p) 2.00000 19 V 1 py Cor( 3p) 1.99989 20 V 1 py Val( 4p) 0.00002 21 V 1 py Ryd( 5p) 0.00000 22 V 1 py Ryd( 6p) 0.00000 23 V 1 py Ryd( 7p) 0.00000 24 V 1 py Ryd( 8p) 0.00000 25 V 1 pz Cor( 2p) 2.00000 26 V 1 pz Cor( 3p) 1.99989 27 V 1 pz Val( 4p) 0.00002 28 V 1 pz Ryd( 5p) 0.00000 29 V 1 pz Ryd( 7p) 0.00000 30 V 1 pz Ryd( 6p) 0.00000 31 V 1 pz Ryd( 8p) 0.00000 32 V 1 dxy Val( 3d) 1.00000 33 V 1 dxy Ryd( 6d) 0.00000 34 V 1 dxy Ryd( 4d) 0.00000 35 V 1 dxy Ryd( 5d) 0.00000 36 V 1 dxz Val( 3d) 1.00000 37 V 1 dxz Ryd( 6d) 0.00000 38 V 1 dxz Ryd( 5d) 0.00000 39 V 1 dxz Ryd( 4d) 0.00000 40 V 1 dyz Val( 3d) 1.00000 41 V 1 dyz Ryd( 5d) 0.00000 42 V 1 dyz Ryd( 6d) 0.00000 43 V 1 dyz Ryd( 4d) 0.00000 44 V 1 dx2y2 Val( 3d) 0.00000 45 V 1 dx2y2 Ryd( 4d) 0.00000 46 V 1 dx2y2 Ryd( 5d) 0.00000 47 V 1 dx2y2 Ryd( 6d) 0.00000 48 V 1 dz2 Val( 3d) 0.00000 49 V 1 dz2 Ryd( 4d) 0.00000 50 V 1 dz2 Ryd( 5d) 0.00000 51 V 1 dz2 Ryd( 6d) 0.00000 52 V 1 f(0) Ryd( 4f) 0.00008 53 V 1 f(0) Ryd( 5f) 0.00000 54 V 1 f(C1) Ryd( 4f) 0.00003 55 V 1 f(C1) Ryd( 5f) 0.00000 56 V 1 f(S1) Ryd( 4f) 0.00003 57 V 1 f(S1) Ryd( 5f) 0.00000 58 V 1 f(C2) Ryd( 4f) 0.00000 59 V 1 f(C2) Ryd( 5f) 0.00000 60 V 1 f(S2) Ryd( 4f) 0.00000 61 V 1 f(S2) Ryd( 5f) 0.00000 62 V 1 f(C3) Ryd( 4f) 0.00005 63 V 1 f(C3) Ryd( 5f) 0.00000 64 V 1 f(S3) Ryd( 4f) 0.00005 65 V 1 f(S3) Ryd( 5f) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- V 1 -0.00000 17.99968 4.99838 0.00194 23.00000 ======================================================================= * Total * -0.00000 17.99968 4.99838 0.00194 23.00000 Natural Population -------------------------------------------------------- Core 17.99968 ( 99.9982% of 18) Valence 4.99838 ( 99.9677% of 5) Natural Minimal Basis 22.99806 ( 99.9916% of 23) Natural Rydberg Basis 0.00194 ( 0.0084% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- V 1 [core]4S( 2.00)3d( 3.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 V 1 S Cor( 1S) 1.00000 -196.89211 2 V 1 S Cor( 2S) 1.00000 -20.29255 3 V 1 S Cor( 3S) 1.00000 -4.68931 4 V 1 S Val( 4S) 0.99916 -0.19942 5 V 1 S Ryd( 5S) 0.00084 0.12125 6 V 1 S Ryd( 6S) 0.00000 4.11823 7 V 1 S Ryd( 8S) 0.00000 16.36282 8 V 1 S Ryd(10S) 0.00000 604.01743 9 V 1 S Ryd( 7S) 0.00000 6.24322 10 V 1 S Ryd( 9S) 0.00000 152.20055 11 V 1 px Cor( 2p) 1.00000 -18.74537 12 V 1 px Cor( 3p) 0.99992 -1.77980 13 V 1 px Val( 5p) 0.00001 0.57371 14 V 1 px Ryd( 7p) 0.00000 8.03675 15 V 1 px Ryd( 4p) 0.00000 0.10737 16 V 1 px Ryd( 6p) 0.00000 7.25065 17 V 1 px Ryd( 8p) 0.00000 18.28194 18 V 1 py Cor( 2p) 1.00000 -18.74537 19 V 1 py Cor( 3p) 0.99992 -1.77980 20 V 1 py Val( 5p) 0.00001 0.57371 21 V 1 py Ryd( 7p) 0.00000 8.03675 22 V 1 py Ryd( 4p) 0.00000 0.10737 23 V 1 py Ryd( 6p) 0.00000 7.25065 24 V 1 py Ryd( 8p) 0.00000 18.28194 25 V 1 pz Cor( 2p) 1.00000 -18.74537 26 V 1 pz Cor( 3p) 0.99992 -1.77980 27 V 1 pz Val( 5p) 0.00001 0.57371 28 V 1 pz Ryd( 7p) 0.00000 8.03675 29 V 1 pz Ryd( 4p) 0.00000 0.10737 30 V 1 pz Ryd( 6p) 0.00000 7.25065 31 V 1 pz Ryd( 8p) 0.00000 18.28194 32 V 1 dxy Val( 3d) 1.00000 -0.29222 33 V 1 dxy Ryd( 6d) 0.00000 2.12934 34 V 1 dxy Ryd( 5d) 0.00000 1.83320 35 V 1 dxy Ryd( 4d) 0.00000 1.17584 36 V 1 dxz Val( 3d) 1.00000 -0.29222 37 V 1 dxz Ryd( 6d) 0.00000 2.12934 38 V 1 dxz Ryd( 5d) 0.00000 1.83320 39 V 1 dxz Ryd( 4d) 0.00000 1.17584 40 V 1 dyz Val( 3d) 1.00000 -0.29222 41 V 1 dyz Ryd( 6d) 0.00000 2.12934 42 V 1 dyz Ryd( 5d) 0.00000 1.83320 43 V 1 dyz Ryd( 4d) 0.00000 1.17584 44 V 1 dx2y2 Val( 3d) 0.00000 -0.12745 45 V 1 dx2y2 Ryd( 6d) 0.00000 2.18203 46 V 1 dx2y2 Ryd( 5d) 0.00000 1.85130 47 V 1 dx2y2 Ryd( 4d) 0.00000 1.19212 48 V 1 dz2 Val( 3d) 0.00000 -0.12745 49 V 1 dz2 Ryd( 6d) 0.00000 2.18203 50 V 1 dz2 Ryd( 5d) 0.00000 1.85130 51 V 1 dz2 Ryd( 4d) 0.00000 1.19212 52 V 1 f(0) Ryd( 4f) 0.00007 2.63609 53 V 1 f(0) Ryd( 5f) 0.00000 2.64666 54 V 1 f(C1) Ryd( 4f) 0.00002 2.62085 55 V 1 f(C1) Ryd( 5f) 0.00000 2.63845 56 V 1 f(S1) Ryd( 4f) 0.00002 2.62085 57 V 1 f(S1) Ryd( 5f) 0.00000 2.63845 58 V 1 f(C2) Ryd( 4f) 0.00000 2.61171 59 V 1 f(C2) Ryd( 5f) 0.00000 2.63353 60 V 1 f(S2) Ryd( 4f) 0.00000 2.58819 61 V 1 f(S2) Ryd( 5f) 0.00000 2.62250 62 V 1 f(C3) Ryd( 4f) 0.00004 2.62695 63 V 1 f(C3) Ryd( 5f) 0.00000 2.64174 64 V 1 f(S3) Ryd( 4f) 0.00004 2.62695 65 V 1 f(S3) Ryd( 5f) 0.00000 2.64174 WARNING: Population inversion found on atom V 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- V 1 -1.50000 8.99976 3.99919 0.00104 13.00000 ======================================================================= * Total * -1.50000 8.99976 3.99919 0.00104 13.00000 Natural Population -------------------------------------------------------- Core 8.99976 ( 99.9974% of 9) Valence 3.99919 ( 99.9798% of 4) Natural Minimal Basis 12.99896 ( 99.9920% of 13) Natural Rydberg Basis 0.00104 ( 0.0080% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- V 1 [core]4S( 1.00)3d( 3.00) 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 12.99976 0.00024 9 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99976 ( 99.997% of 9) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 12.99976 ( 99.998% of 13) ----------------------------------------------------- Valence non-Lewis 0.00023 ( 0.002% of 13) Rydberg non-Lewis 0.00000 ( 0.000% of 13) ================== ============================ Total non-Lewis 0.00024 ( 0.002% of 13) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) V 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 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 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) CR ( 2) V 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 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 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. (1.00000) CR ( 3) V 1 s(100.00%) 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 0.0000 5. (0.99992) CR ( 5) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 6. (1.00000) CR ( 6) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 7. (0.99992) CR ( 7) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 8. (1.00000) CR ( 8) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 9. (0.99992) CR ( 9) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 10. (1.00000) LP ( 1) V 1 s(100.00%) 0.0000 0.0000 0.0000 0.9996 0.0290 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 3) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0000 13. (1.00000) LP ( 4) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 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 14. (0.00008) LP*( 5) V 1 s( 0.00%)p 1.00( 15.15%)d 0.00( 0.00%) f 5.60( 84.85%) 15. (0.00008) LP*( 6) V 1 s( 0.00%)p 1.00( 15.15%)d 0.00( 0.00%) f 5.60( 84.85%) 16. (0.00008) LP*( 7) V 1 s( 0.00%)p 1.00( 15.15%)d 0.00( 0.00%) f 5.60( 84.85%) 17. (0.00000) LP*( 8) V 1 s(100.00%) 18. (0.00000) LP*( 9) V 1 s(100.00%) 19. (0.00000) RY*( 1) V 1 s(100.00%) 20. (0.00000) RY*( 2) V 1 s( 0.00%)p 1.00( 67.70%)d 0.00( 0.00%) f 0.48( 32.30%) 21. (0.00000) RY*( 3) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 22. (0.00000) RY*( 4) V 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5) V 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6) V 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7) V 1 s( 0.00%)p 1.00( 67.70%)d 0.00( 0.00%) f 0.48( 32.30%) 26. (0.00000) RY*( 8) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 27. (0.00000) RY*( 9) V 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10) V 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11) V 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12) V 1 s( 0.00%)p 1.00( 84.83%)d 0.00( 0.00%) f 0.18( 15.17%) 31. (0.00000) RY*(13) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 32. (0.00000) RY*(14) V 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15) V 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16) V 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34) V 1 s(100.00%) 53. (0.00000) RY*(35) V 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 54. (0.00000) RY*(36) V 1 s( 0.00%)p 1.00( 17.13%)d 0.00( 0.00%) f 4.84( 82.87%) 55. (0.00000) RY*(37) V 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 56. (0.00000) RY*(38) V 1 s( 0.00%)p 1.00( 17.13%)d 0.00( 0.00%) f 4.84( 82.87%) 57. (0.00000) RY*(39) V 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 58. (0.00000) RY*(40) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44) V 1 s(100.00%) 63. (0.00000) RY*(45) V 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) 64. (0.00000) RY*(46) V 1 s(100.00%) 65. (0.00000) RY*(47) V 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) 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 (V) 1. CR ( 1) V 1 1.00000 -196.89211 2. CR ( 2) V 1 1.00000 -20.29255 3. CR ( 3) V 1 1.00000 -4.68931 4. CR ( 4) V 1 1.00000 -18.74537 5. CR ( 5) V 1 0.99992 -1.77980 6. CR ( 6) V 1 1.00000 -18.74537 7. CR ( 7) V 1 0.99992 -1.77980 8. CR ( 8) V 1 1.00000 -18.74537 9. CR ( 9) V 1 0.99992 -1.77980 10. LP ( 1) V 1 1.00000 -0.19969 11. LP ( 2) V 1 1.00000 -0.29222 12. LP ( 3) V 1 1.00000 -0.29222 13. LP ( 4) V 1 1.00000 -0.29222 14. LP*( 5) V 1 0.00008 2.22558 15. LP*( 6) V 1 0.00008 2.22558 16. LP*( 7) V 1 0.00008 2.22558 17. LP*( 8) V 1 0.00000 604.01743 18. LP*( 9) V 1 0.00000 6.24322 19. RY*( 1) V 1 0.00000 152.20055 20. RY*( 2) V 1 0.00000 1.23218 21. RY*( 3) V 1 0.00000 8.03544 22. RY*( 4) V 1 0.00000 0.10737 23. RY*( 5) V 1 0.00000 7.25065 24. RY*( 6) V 1 0.00000 18.28194 25. RY*( 7) V 1 0.00000 1.23218 26. RY*( 8) V 1 0.00000 8.03544 27. RY*( 9) V 1 0.00000 0.10737 28. RY*( 10) V 1 0.00000 7.25065 29. RY*( 11) V 1 0.00000 18.28194 30. RY*( 12) V 1 0.00000 0.88310 31. RY*( 13) V 1 0.00000 8.03544 32. RY*( 14) V 1 0.00000 0.10737 33. RY*( 15) V 1 0.00000 7.25065 34. RY*( 16) V 1 0.00000 18.28194 35. RY*( 17) V 1 0.00000 2.12934 36. RY*( 18) V 1 0.00000 1.83320 37. RY*( 19) V 1 0.00000 1.17584 38. RY*( 20) V 1 0.00000 2.12934 39. RY*( 21) V 1 0.00000 1.83320 40. RY*( 22) V 1 0.00000 1.17584 41. RY*( 23) V 1 0.00000 2.12934 42. RY*( 24) V 1 0.00000 1.83320 43. RY*( 25) V 1 0.00000 1.17584 44. RY*( 26) V 1 0.00000 -0.12745 45. RY*( 27) V 1 0.00000 2.18203 46. RY*( 28) V 1 0.00000 1.85130 47. RY*( 29) V 1 0.00000 1.19212 48. RY*( 30) V 1 0.00000 -0.12745 49. RY*( 31) V 1 0.00000 2.18203 50. RY*( 32) V 1 0.00000 1.85130 51. RY*( 33) V 1 0.00000 1.19212 52. RY*( 34) V 1 0.00000 0.12152 53. RY*( 35) V 1 0.00000 2.74909 54. RY*( 36) V 1 0.00000 2.26264 55. RY*( 37) V 1 0.00000 2.67689 56. RY*( 38) V 1 0.00000 2.26264 57. RY*( 39) V 1 0.00000 2.67689 58. RY*( 40) V 1 0.00000 2.61171 59. RY*( 41) V 1 0.00000 2.63353 60. RY*( 42) V 1 0.00000 2.58819 61. RY*( 43) V 1 0.00000 2.62250 62. RY*( 44) V 1 0.00000 4.11823 63. RY*( 45) V 1 0.00000 2.70572 64. RY*( 46) V 1 0.00000 16.36282 65. RY*( 47) V 1 0.00000 2.70572 ------------------------------- Total Lewis 12.99976 ( 99.9982%) Valence non-Lewis 0.00023 ( 0.0018%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 13.00000 (100.0000%) Charge unit 1 -1.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 V 1 S Cor( 1S) 1.00000 -196.89249 2 V 1 S Cor( 2S) 1.00000 -20.26101 3 V 1 S Cor( 3S) 1.00000 -4.56634 4 V 1 S Val( 4S) 0.99916 -0.18012 5 V 1 S Ryd( 5S) 0.00084 0.13902 6 V 1 S Ryd( 6S) 0.00000 4.17273 7 V 1 S Ryd( 8S) 0.00000 16.42265 8 V 1 S Ryd(10S) 0.00000 604.02602 9 V 1 S Ryd( 7S) 0.00000 6.24766 10 V 1 S Ryd( 9S) 0.00000 152.21502 11 V 1 px Cor( 2p) 1.00000 -18.71533 12 V 1 px Cor( 3p) 0.99997 -1.65471 13 V 1 px Val( 5p) 0.00001 0.62322 14 V 1 px Ryd( 7p) 0.00000 8.10599 15 V 1 px Ryd( 4p) 0.00000 0.10772 16 V 1 px Ryd( 6p) 0.00000 7.27480 17 V 1 px Ryd( 8p) 0.00000 18.33108 18 V 1 py Cor( 2p) 1.00000 -18.71533 19 V 1 py Cor( 3p) 0.99997 -1.65471 20 V 1 py Val( 5p) 0.00001 0.62322 21 V 1 py Ryd( 7p) 0.00000 8.10599 22 V 1 py Ryd( 4p) 0.00000 0.10772 23 V 1 py Ryd( 6p) 0.00000 7.27480 24 V 1 py Ryd( 8p) 0.00000 18.33108 25 V 1 pz Cor( 2p) 1.00000 -18.71533 26 V 1 pz Cor( 3p) 0.99997 -1.65471 27 V 1 pz Val( 5p) 0.00001 0.62322 28 V 1 pz Ryd( 7p) 0.00000 8.10599 29 V 1 pz Ryd( 4p) 0.00000 0.10772 30 V 1 pz Ryd( 6p) 0.00000 7.27480 31 V 1 pz Ryd( 8p) 0.00000 18.33108 32 V 1 dxy Val( 3d) 0.00000 -0.05440 33 V 1 dxy Ryd( 6d) 0.00000 2.23462 34 V 1 dxy Ryd( 5d) 0.00000 1.88094 35 V 1 dxy Ryd( 4d) 0.00000 1.21158 36 V 1 dxz Val( 3d) 0.00000 -0.05440 37 V 1 dxz Ryd( 6d) 0.00000 2.23462 38 V 1 dxz Ryd( 5d) 0.00000 1.88094 39 V 1 dxz Ryd( 4d) 0.00000 1.21158 40 V 1 dyz Val( 3d) 0.00000 -0.05440 41 V 1 dyz Ryd( 6d) 0.00000 2.23462 42 V 1 dyz Ryd( 5d) 0.00000 1.88094 43 V 1 dyz Ryd( 4d) 0.00000 1.21158 44 V 1 dx2y2 Val( 3d) 0.00000 -0.08209 45 V 1 dx2y2 Ryd( 6d) 0.00000 2.21403 46 V 1 dx2y2 Ryd( 5d) 0.00000 1.86879 47 V 1 dx2y2 Ryd( 4d) 0.00000 1.20310 48 V 1 dz2 Val( 3d) 0.00000 -0.08209 49 V 1 dz2 Ryd( 6d) 0.00000 2.21403 50 V 1 dz2 Ryd( 5d) 0.00000 1.86879 51 V 1 dz2 Ryd( 4d) 0.00000 1.20310 52 V 1 f(0) Ryd( 5f) 0.00002 2.70068 53 V 1 f(0) Ryd( 4f) 0.00000 2.67478 54 V 1 f(C1) Ryd( 5f) 0.00001 2.70983 55 V 1 f(C1) Ryd( 4f) 0.00000 2.67955 56 V 1 f(S1) Ryd( 5f) 0.00001 2.70983 57 V 1 f(S1) Ryd( 4f) 0.00000 2.67955 58 V 1 f(C2) Ryd( 5f) 0.00000 2.71532 59 V 1 f(C2) Ryd( 4f) 0.00000 2.68241 60 V 1 f(S2) Ryd( 5f) 0.00000 2.73352 61 V 1 f(S2) Ryd( 4f) 0.00000 2.69205 62 V 1 f(C3) Ryd( 5f) 0.00001 2.70617 63 V 1 f(C3) Ryd( 4f) 0.00000 2.67764 64 V 1 f(S3) Ryd( 5f) 0.00001 2.70617 65 V 1 f(S3) Ryd( 4f) 0.00000 2.67764 WARNING: Population inversion found on atom V 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- V 1 1.50000 8.99992 0.99919 0.00089 10.00000 ======================================================================= * Total * 1.50000 8.99992 0.99919 0.00089 10.00000 Natural Population -------------------------------------------------------- Core 8.99992 ( 99.9991% of 9) Valence 0.99919 ( 99.9192% of 1) Natural Minimal Basis 9.99911 ( 99.9911% of 10) Natural Rydberg Basis 0.00089 ( 0.0089% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- V 1 [core]4S( 1.00) 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 9.99992 0.00008 9 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99992 ( 99.999% of 9) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 9.99992 ( 99.999% of 10) ----------------------------------------------------- Valence non-Lewis 0.00008 ( 0.001% of 10) Rydberg non-Lewis 0.00000 ( 0.000% of 10) ================== ============================ Total non-Lewis 0.00008 ( 0.001% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) V 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 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 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) CR ( 2) V 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 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 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. (1.00000) CR ( 3) V 1 s(100.00%) 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 0.0000 5. (0.99997) CR ( 5) V 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 6. (1.00000) CR ( 6) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 7. (0.99997) CR ( 7) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 8. (1.00000) CR ( 8) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 9. (0.99997) CR ( 9) V 1 s( 0.00%)p 1.00(100.00%) 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 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 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 10. (1.00000) LP ( 1) V 1 s(100.00%) 0.0000 0.0000 0.0000 0.9996 -0.0290 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00003) LP*( 2) V 1 s( 0.00%)p 1.00( 42.63%)d 0.00( 0.00%) f 1.35( 57.37%) 12. (0.00003) LP*( 3) V 1 s( 0.00%)p 1.00( 42.63%)d 0.00( 0.00%) f 1.35( 57.37%) 13. (0.00003) LP*( 4) V 1 s( 0.00%)p 1.00( 42.63%)d 0.00( 0.00%) f 1.35( 57.37%) 14. (0.00000) LP*( 5) V 1 s(100.00%) 15. (0.00000) LP*( 6) V 1 s(100.00%) 16. (0.00000) LP*( 7) V 1 s(100.00%) 17. (0.00000) LP*( 8) V 1 s(100.00%) 18. (0.00000) LP*( 9) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 19. (0.00000) RY*( 1) V 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 2) V 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 3) V 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4) V 1 s(100.00%) 23. (0.00000) RY*( 5) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 24. (0.00000) RY*( 6) V 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7) V 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8) V 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9) V 1 s( 0.00%)p 1.00( 56.70%)d 0.00( 0.00%) f 0.76( 43.30%) 28. (0.00000) RY*(10) V 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 29. (0.00000) RY*(11) V 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12) V 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13) V 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(15) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33) V 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34) V 1 s(100.00%) 53. (0.00000) RY*(35) V 1 s( 0.00%)p 1.00( 0.67%)d 0.00( 0.00%) f99.99( 99.33%) 54. (0.00000) RY*(36) V 1 s( 0.00%)p 1.00( 11.29%)d 0.00( 0.00%) f 7.86( 88.71%) 55. (0.00000) RY*(37) V 1 s( 0.00%)p 1.00( 1.34%)d 0.00( 0.00%) f73.74( 98.66%) 56. (0.00000) RY*(38) V 1 s( 0.00%)p 1.00( 11.29%)d 0.00( 0.00%) f 7.86( 88.71%) 57. (0.00000) RY*(39) V 1 s( 0.00%)p 1.00( 1.34%)d 0.00( 0.00%) f73.74( 98.66%) 58. (0.00000) RY*(40) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 59. (0.00000) RY*(41) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 60. (0.00000) RY*(42) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43) V 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44) V 1 s( 0.00%)p 1.00( 44.07%)d 0.00( 0.00%) f 1.27( 55.93%) 63. (0.00000) RY*(45) V 1 s( 0.00%)p 1.00( 0.67%)d 0.00( 0.00%) f99.99( 99.33%) 64. (0.00000) RY*(46) V 1 s( 0.00%)p 1.00( 44.07%)d 0.00( 0.00%) f 1.27( 55.93%) 65. (0.00000) RY*(47) V 1 s( 0.00%)p 1.00( 0.67%)d 0.00( 0.00%) f99.99( 99.33%) 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 (V) 1. CR ( 1) V 1 1.00000 -196.89249 2. CR ( 2) V 1 1.00000 -20.26101 3. CR ( 3) V 1 1.00000 -4.56634 4. CR ( 4) V 1 1.00000 -18.71533 5. CR ( 5) V 1 0.99997 -1.65471 6. CR ( 6) V 1 1.00000 -18.71533 7. CR ( 7) V 1 0.99997 -1.65471 8. CR ( 8) V 1 1.00000 -18.71533 9. CR ( 9) V 1 0.99997 -1.65471 10. LP ( 1) V 1 1.00000 -0.18039 11. LP*( 2) V 1 0.00003 2.11488 12. LP*( 3) V 1 0.00003 2.11488 13. LP*( 4) V 1 0.00003 2.11488 14. LP*( 5) V 1 0.00000 604.02602 15. LP*( 6) V 1 0.00000 6.24766 16. LP*( 7) V 1 0.00000 152.21502 17. LP*( 8) V 1 0.00000 0.13929 18. LP*( 9) V 1 0.00000 8.10263 19. RY*( 1) V 1 0.00000 0.10772 20. RY*( 2) V 1 0.00000 7.27480 21. RY*( 3) V 1 0.00000 18.33108 22. RY*( 4) V 1 0.00000 4.17273 23. RY*( 5) V 1 0.00000 8.10263 24. RY*( 6) V 1 0.00000 0.10772 25. RY*( 7) V 1 0.00000 7.27480 26. RY*( 8) V 1 0.00000 18.33108 27. RY*( 9) V 1 0.00000 1.52257 28. RY*( 10) V 1 0.00000 8.10263 29. RY*( 11) V 1 0.00000 0.10772 30. RY*( 12) V 1 0.00000 7.27480 31. RY*( 13) V 1 0.00000 18.33108 32. RY*( 14) V 1 0.00000 -0.05440 33. RY*( 15) V 1 0.00000 2.23462 34. RY*( 16) V 1 0.00000 1.88094 35. RY*( 17) V 1 0.00000 1.21158 36. RY*( 18) V 1 0.00000 -0.05440 37. RY*( 19) V 1 0.00000 2.23462 38. RY*( 20) V 1 0.00000 1.88094 39. RY*( 21) V 1 0.00000 1.21158 40. RY*( 22) V 1 0.00000 -0.05440 41. RY*( 23) V 1 0.00000 2.23462 42. RY*( 24) V 1 0.00000 1.88094 43. RY*( 25) V 1 0.00000 1.21158 44. RY*( 26) V 1 0.00000 -0.08209 45. RY*( 27) V 1 0.00000 2.21403 46. RY*( 28) V 1 0.00000 1.86879 47. RY*( 29) V 1 0.00000 1.20310 48. RY*( 30) V 1 0.00000 -0.08209 49. RY*( 31) V 1 0.00000 2.21403 50. RY*( 32) V 1 0.00000 1.86879 51. RY*( 33) V 1 0.00000 1.20310 52. RY*( 34) V 1 0.00000 16.42265 53. RY*( 35) V 1 0.00000 2.36460 54. RY*( 36) V 1 0.00000 2.41583 55. RY*( 37) V 1 0.00000 2.65110 56. RY*( 38) V 1 0.00000 2.41583 57. RY*( 39) V 1 0.00000 2.65110 58. RY*( 40) V 1 0.00000 2.71532 59. RY*( 41) V 1 0.00000 2.68241 60. RY*( 42) V 1 0.00000 2.73352 61. RY*( 43) V 1 0.00000 2.69205 62. RY*( 44) V 1 0.00000 1.78860 63. RY*( 45) V 1 0.00000 2.42938 64. RY*( 46) V 1 0.00000 1.78860 65. RY*( 47) V 1 0.00000 2.42938 ------------------------------- Total Lewis 9.99992 ( 99.9992%) Valence non-Lewis 0.00008 ( 0.0008%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\V1(4)\BESSELMAN\20-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\V (quartet)\\0,4\V\\Version=ES64L-G16RevC.01\State=4-A1G\HF=-9 43.8918108\S2=3.753956\S2-1=0.\S2A=3.750002\RMSD=8.596e-10\Dipole=0.,0 .,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(V1)]\\@ The archive entry for this job was punched. HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 20 12:22:11 2023.