Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324188/Gau-7279.inp" -scrdir="/scratch/webmo-13362/324188/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7280. 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 22-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; ----- [O2]+ ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 O O 1 B1 Variables: B1 1.10966 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.109662 --------------------------------------------------------------------- Stoichiometry O2(1+,2) Framework group D*H[C*(O.O)] 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 8 0 0.000000 0.000000 0.554831 2 8 0 0.000000 0.000000 -0.554831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.3196679 51.3196679 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+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 8 alpha electrons 7 beta electrons nuclear repulsion energy 30.5204119360 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= 6.52D-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= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -149.911156493 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (SGG) (PIU) (SGU) (PIG) (PIG) (?A) (?A) (?A) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (?B) (?B) (?B) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (?A) (PIU) (SGU) (PIU) (PIG) (PIG) (?A) (?A) (?A) (PIU) (PIU) (?B) (?B) (?B) (PIG) (SGG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (?C) (?C) (?C) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.81435 -19.81384 -1.87768 -1.25337 -1.06601 Alpha occ. eigenvalues -- -1.02992 -1.02421 -0.73732 Alpha virt. eigenvalues -- -0.61100 -0.18147 -0.15214 -0.11667 -0.11598 Alpha virt. eigenvalues -- -0.04452 -0.03133 -0.01120 -0.00812 0.12051 Alpha virt. eigenvalues -- 0.56356 0.56582 0.56725 0.58221 0.65997 Alpha virt. eigenvalues -- 0.66875 0.75691 0.76235 0.76862 0.91883 Alpha virt. eigenvalues -- 0.92033 1.11995 1.23603 1.23772 1.89891 Alpha virt. eigenvalues -- 1.89912 1.91105 2.10826 4.21430 4.22934 Alpha virt. eigenvalues -- 4.43819 4.52194 4.53560 5.74285 6.01714 Alpha virt. eigenvalues -- 6.01992 6.04265 6.14342 6.14785 6.15149 Alpha virt. eigenvalues -- 6.15965 6.34941 6.36060 7.03486 49.12080 Alpha virt. eigenvalues -- 49.35879 Beta occ. eigenvalues -- -19.79773 -19.79712 -1.85038 -1.20679 -1.01567 Beta occ. eigenvalues -- -1.00068 -0.97031 Beta virt. eigenvalues -- -0.59278 -0.54405 -0.17828 -0.14107 -0.11566 Beta virt. eigenvalues -- -0.10852 -0.04433 -0.01519 -0.00688 -0.00190 Beta virt. eigenvalues -- 0.12369 0.56932 0.57216 0.58736 0.59441 Beta virt. eigenvalues -- 0.67484 0.69660 0.77125 0.78410 0.78848 Beta virt. eigenvalues -- 0.92190 0.95119 1.13765 1.26831 1.26884 Beta virt. eigenvalues -- 1.90328 1.92765 1.92988 2.11836 4.24093 Beta virt. eigenvalues -- 4.28148 4.44949 4.54839 4.59103 5.76088 Beta virt. eigenvalues -- 6.04911 6.08041 6.09422 6.16716 6.20618 Beta virt. eigenvalues -- 6.20673 6.20692 6.36888 6.40852 7.05764 Beta virt. eigenvalues -- 49.13704 49.37507 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.81435 -19.81384 -1.87768 -1.25337 -1.06601 1 1 O 1S 0.38966 0.38968 -0.08655 -0.09317 0.00000 2 2S 0.33237 0.33228 -0.13842 -0.15184 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.23176 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00151 -0.00099 -0.10097 0.07853 0.00000 6 3S 0.00950 0.00953 0.41517 0.48101 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.34288 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 -0.00106 -0.14734 0.10096 0.00000 10 4S -0.00416 -0.00627 0.17617 0.45058 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.19183 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00054 0.00100 -0.03573 0.00733 0.00000 14 5S 0.00119 0.01899 -0.01282 -0.26338 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.00688 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00060 -0.00546 0.00949 0.07734 0.00000 18 6D 0 0.00018 0.00009 0.01276 -0.00616 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01190 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00019 0.00020 0.00106 0.00144 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00082 0.00084 0.01890 -0.00781 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.03459 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00002 -0.00001 -0.00071 0.00161 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38966 -0.38968 -0.08655 0.09317 0.00000 29 2S 0.33237 -0.33228 -0.13842 0.15184 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.23176 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00151 -0.00099 0.10097 0.07853 0.00000 33 3S 0.00950 -0.00953 0.41517 -0.48101 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.34288 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00014 -0.00106 0.14734 0.10096 0.00000 37 4S -0.00416 0.00627 0.17617 -0.45058 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.19183 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00054 0.00100 0.03573 0.00733 0.00000 41 5S 0.00119 -0.01899 -0.01282 0.26338 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 -0.00688 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00060 -0.00546 -0.00949 0.07734 0.00000 45 6D 0 0.00018 -0.00009 0.01276 0.00616 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.01190 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00019 -0.00020 0.00106 -0.00144 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00082 -0.00084 0.01890 0.00781 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.03459 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00002 0.00001 -0.00071 -0.00161 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--V (SGG)--V Eigenvalues -- -1.02992 -1.02421 -0.73732 -0.61100 -0.18147 1 1 O 1S 0.00000 -0.03737 0.00000 0.00000 0.03066 2 2S 0.00000 -0.06110 0.00000 0.00000 0.05162 3 2PX 0.00000 0.00000 0.27030 0.00000 0.00000 4 2PY 0.22347 0.00000 0.00000 0.26091 0.00000 5 2PZ 0.00000 0.22567 0.00000 0.00000 -0.03958 6 3S 0.00000 0.18948 0.00000 0.00000 -0.19326 7 3PX 0.00000 0.00000 0.39665 0.00000 0.00000 8 3PY 0.33667 0.00000 0.00000 0.38892 0.00000 9 3PZ 0.00000 0.32500 0.00000 0.00000 -0.03813 10 4S 0.00000 0.23309 0.00000 0.00000 -0.57334 11 4PX 0.00000 0.00000 0.32332 0.00000 0.00000 12 4PY 0.20159 0.00000 0.00000 0.34825 0.00000 13 4PZ 0.00000 0.16035 0.00000 0.00000 -0.13430 14 5S 0.00000 0.00801 0.00000 0.00000 0.86146 15 5PX 0.00000 0.00000 0.00396 0.00000 0.00000 16 5PY -0.00630 0.00000 0.00000 0.02276 0.00000 17 5PZ 0.00000 -0.01195 0.00000 0.00000 -0.00545 18 6D 0 0.00000 -0.01393 0.00000 0.00000 -0.00526 19 6D+1 0.00000 0.00000 0.00245 0.00000 0.00000 20 6D-1 -0.01232 0.00000 0.00000 0.00282 0.00000 21 6D+2 0.00000 0.00073 0.00000 0.00000 -0.00022 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.02206 0.00000 0.00000 -0.01353 24 7D+1 0.00000 0.00000 0.00760 0.00000 0.00000 25 7D-1 -0.04095 0.00000 0.00000 0.00758 0.00000 26 7D+2 0.00000 0.00111 0.00000 0.00000 -0.00206 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 -0.03737 0.00000 0.00000 0.03066 29 2S 0.00000 -0.06110 0.00000 0.00000 0.05162 30 2PX 0.00000 0.00000 -0.27030 0.00000 0.00000 31 2PY 0.22347 0.00000 0.00000 -0.26091 0.00000 32 2PZ 0.00000 -0.22567 0.00000 0.00000 0.03958 33 3S 0.00000 0.18948 0.00000 0.00000 -0.19326 34 3PX 0.00000 0.00000 -0.39665 0.00000 0.00000 35 3PY 0.33667 0.00000 0.00000 -0.38892 0.00000 36 3PZ 0.00000 -0.32500 0.00000 0.00000 0.03813 37 4S 0.00000 0.23309 0.00000 0.00000 -0.57334 38 4PX 0.00000 0.00000 -0.32332 0.00000 0.00000 39 4PY 0.20159 0.00000 0.00000 -0.34825 0.00000 40 4PZ 0.00000 -0.16035 0.00000 0.00000 0.13430 41 5S 0.00000 0.00801 0.00000 0.00000 0.86146 42 5PX 0.00000 0.00000 -0.00396 0.00000 0.00000 43 5PY -0.00630 0.00000 0.00000 -0.02276 0.00000 44 5PZ 0.00000 0.01195 0.00000 0.00000 0.00545 45 6D 0 0.00000 -0.01393 0.00000 0.00000 -0.00526 46 6D+1 0.00000 0.00000 0.00245 0.00000 0.00000 47 6D-1 0.01232 0.00000 0.00000 0.00282 0.00000 48 6D+2 0.00000 0.00073 0.00000 0.00000 -0.00022 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.02206 0.00000 0.00000 -0.01353 51 7D+1 0.00000 0.00000 0.00760 0.00000 0.00000 52 7D-1 0.04095 0.00000 0.00000 0.00758 0.00000 53 7D+2 0.00000 0.00111 0.00000 0.00000 -0.00206 54 7D-2 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 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 41 42 43 44 45 41 5S 0.14715 42 5PX 0.00000 0.00008 43 5PY 0.00000 0.00000 0.00007 44 5PZ 0.00000 0.00000 0.00000 0.01336 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00079 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00054 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 6D+1 0.00030 47 6D-1 0.00000 0.00030 48 6D+2 0.00000 0.00000 0.00002 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00177 51 7D+1 0.00044 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00047 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00001 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 7D+1 0.00313 52 7D-1 0.00000 0.00347 53 7D+2 0.00000 0.00000 0.00007 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.08443 0.54205 0.54238 -0.00033 2 2S 0.90872 0.45445 0.45427 0.00018 3 2PX 0.37202 0.26437 0.10765 0.15672 4 2PY 0.22112 0.11127 0.10985 0.00142 5 2PZ 0.30553 0.15275 0.15278 -0.00002 6 3S 1.14455 0.58088 0.56367 0.01721 7 3PX 0.72741 0.49282 0.23459 0.25823 8 3PY 0.48069 0.24150 0.23919 0.00231 9 3PZ 0.63211 0.31560 0.31651 -0.00090 10 4S 0.80029 0.39362 0.40667 -0.01305 11 4PX 0.37852 0.23250 0.14602 0.08649 12 4PY 0.27756 0.13723 0.14034 -0.00311 13 4PZ 0.12809 0.06297 0.06512 -0.00215 14 5S -0.08646 -0.04258 -0.04388 0.00130 15 5PX -0.00386 -0.00230 -0.00156 -0.00073 16 5PY -0.00482 -0.00248 -0.00234 -0.00015 17 5PZ 0.06366 0.03056 0.03310 -0.00254 18 6D 0 0.00452 0.00226 0.00226 -0.00001 19 6D+1 0.00186 0.00094 0.00092 0.00002 20 6D-1 0.00181 0.00090 0.00091 -0.00001 21 6D+2 0.00003 0.00000 0.00003 -0.00002 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.01445 0.00742 0.00702 0.00040 24 7D+1 0.02404 0.01166 0.01238 -0.00072 25 7D-1 0.02363 0.01158 0.01205 -0.00047 26 7D+2 0.00008 0.00001 0.00007 -0.00007 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 1.08443 0.54205 0.54238 -0.00033 29 2S 0.90872 0.45445 0.45427 0.00018 30 2PX 0.37202 0.26437 0.10765 0.15672 31 2PY 0.22112 0.11127 0.10985 0.00142 32 2PZ 0.30553 0.15275 0.15278 -0.00002 33 3S 1.14455 0.58088 0.56367 0.01721 34 3PX 0.72741 0.49282 0.23459 0.25823 35 3PY 0.48069 0.24150 0.23919 0.00231 36 3PZ 0.63211 0.31560 0.31651 -0.00090 37 4S 0.80029 0.39362 0.40667 -0.01305 38 4PX 0.37852 0.23250 0.14602 0.08649 39 4PY 0.27756 0.13723 0.14034 -0.00311 40 4PZ 0.12809 0.06297 0.06512 -0.00215 41 5S -0.08646 -0.04258 -0.04388 0.00130 42 5PX -0.00386 -0.00230 -0.00156 -0.00073 43 5PY -0.00482 -0.00248 -0.00234 -0.00015 44 5PZ 0.06366 0.03056 0.03310 -0.00254 45 6D 0 0.00452 0.00226 0.00226 -0.00001 46 6D+1 0.00186 0.00094 0.00092 0.00002 47 6D-1 0.00181 0.00090 0.00091 -0.00001 48 6D+2 0.00003 0.00000 0.00003 -0.00002 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.01445 0.00742 0.00702 0.00040 51 7D+1 0.02404 0.01166 0.01238 -0.00072 52 7D-1 0.02363 0.01158 0.01205 -0.00047 53 7D+2 0.00008 0.00001 0.00007 -0.00007 54 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 6.928370 0.571630 2 O 0.571630 6.928370 Atomic-Atomic Spin Densities. 1 2 1 O 0.682886 -0.182886 2 O -0.182886 0.682886 Mulliken charges and spin densities: 1 2 1 O 0.500000 0.500000 2 O 0.500000 0.500000 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.500000 0.500000 2 O 0.500000 0.500000 Electronic spatial extent (au): = 34.3722 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3066 YY= -7.5554 ZZ= -6.7121 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7819 YY= -0.0307 ZZ= 0.8126 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= -4.9293 YYYY= -4.2829 ZZZZ= -18.9531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5353 XXZZ= -4.2534 YYZZ= -3.7594 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.052041193603D+01 E-N=-4.084896526680D+02 KE= 1.495449233258D+02 Symmetry AG KE= 7.063618115229D+01 Symmetry B1G KE= 3.020708824886D-34 Symmetry B2G KE= 3.403051236110D+00 Symmetry B3G KE= 4.082338955883D-32 Symmetry AU KE= 8.448461542071D-34 Symmetry B1U KE= 6.543013221085D+01 Symmetry B2U KE= 5.009830053108D+00 Symmetry B3U KE= 5.065728673471D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.814354 29.121669 2 (SGU)--O -19.813844 29.120951 3 (SGG)--O -1.877678 3.214408 4 (SGU)--O -1.253368 3.619031 5 (PIU)--O -1.066013 2.620399 6 (PIU)--O -1.029921 2.518466 7 (SGG)--O -1.024211 3.008279 8 (PIG)--O -0.737323 3.403051 9 (PIG)--V -0.610997 3.262076 10 (SGG)--V -0.181472 0.662784 11 (SGU)--V -0.152142 1.902125 12 (PIU)--V -0.116671 0.499880 13 (PIU)--V -0.115975 0.491821 14 (SGG)--V -0.044522 0.413838 15 (SGU)--V -0.031332 3.212843 16 (PIG)--V -0.011201 0.503609 17 (PIG)--V -0.008119 0.533105 18 (SGU)--V 0.120507 0.656085 19 (PIU)--V 0.563557 2.358337 20 (SGG)--V 0.565823 1.844392 21 (PIU)--V 0.567250 2.386164 22 (SGU)--V 0.582205 2.427806 23 (PIG)--V 0.659971 2.339914 24 (PIG)--V 0.668754 2.404256 25 V 0.756912 3.024935 26 V 0.762355 2.106021 27 V 0.768625 2.799170 28 (PIU)--V 0.918830 2.620607 29 (PIU)--V 0.920330 2.606418 30 (SGU)--V 1.119948 4.130779 31 (DLTU)--V 1.236027 2.585784 32 (DLTU)--V 1.237722 2.587268 33 (PIG)--V 1.898912 3.269394 34 (PIG)--V 1.899118 3.270041 35 (SGG)--V 1.911046 4.088363 36 (SGU)--V 2.108256 4.375663 37 (PIU)--V 4.214302 11.530279 38 (PIU)--V 4.229337 11.579419 39 (SGG)--V 4.438192 12.226580 40 (PIG)--V 4.521943 11.733369 41 (PIG)--V 4.535604 11.778840 42 (SGU)--V 5.742847 12.498167 43 V 6.017138 10.072961 44 V 6.019916 10.069531 45 V 6.042653 10.027233 46 (DLTU)--V 6.143424 10.174772 47 (DLTU)--V 6.147846 10.175441 48 (PIU)--V 6.151486 10.143659 49 (PIU)--V 6.159646 10.146377 50 (PIG)--V 6.349412 10.441613 51 (PIG)--V 6.360599 10.443927 52 (SGU)--V 7.034860 11.674112 53 (SGG)--V 49.120800 123.828951 54 (SGU)--V 49.358789 123.613184 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -19.797735 29.147227 2 (SGU)--O -19.797124 29.147589 3 (SGG)--O -1.850379 3.172701 4 (SGU)--O -1.206790 3.542560 5 (PIU)--O -1.015666 2.491364 6 (SGG)--O -1.000682 2.971897 7 (PIU)--O -0.970314 2.445330 8 (PIG)--V -0.592784 3.232148 9 (PIG)--V -0.544047 3.167705 10 (SGG)--V -0.178276 0.665757 11 (SGU)--V -0.141069 1.558722 12 (PIU)--V -0.115655 0.501358 13 (PIU)--V -0.108520 0.499176 14 (SGG)--V -0.044326 0.413749 15 (SGU)--V -0.015190 3.507018 16 (PIG)--V -0.006882 0.539622 17 (PIG)--V -0.001904 0.553212 18 (SGU)--V 0.123693 0.689464 19 V 0.569320 1.848857 20 (PIU)--V 0.572157 2.398206 21 (SGU)--V 0.587356 2.459126 22 (PIU)--V 0.594410 2.419866 23 (PIG)--V 0.674844 2.421252 24 (PIG)--V 0.696597 2.461106 25 V 0.771248 3.374362 26 V 0.784096 2.100500 27 V 0.788476 2.475350 28 (PIU)--V 0.921903 2.624163 29 (PIU)--V 0.951195 2.634100 30 V 1.137647 4.171345 31 V 1.268310 2.579394 32 V 1.268841 2.581006 33 (PIG)--V 1.903278 3.269369 34 (SGG)--V 1.927647 4.102789 35 (PIG)--V 1.929882 3.269199 36 (SGU)--V 2.118358 4.384867 37 (PIU)--V 4.240934 11.588242 38 (PIU)--V 4.281483 11.602486 39 (SGG)--V 4.449488 12.239400 40 (PIG)--V 4.548386 11.784260 41 (PIG)--V 4.591034 11.792249 42 (SGU)--V 5.760878 12.503706 43 V 6.049115 10.040760 44 V 6.080411 10.078482 45 V 6.094220 10.061563 46 (PIU)--V 6.167163 10.147580 47 (PIU)--V 6.206182 10.149953 48 (DLTU)--V 6.206731 10.184397 49 (DLTU)--V 6.206925 10.181161 50 (PIG)--V 6.368884 10.444945 51 (PIG)--V 6.408522 10.448126 52 (SGU)--V 7.057641 11.663642 53 (SGG)--V 49.137044 123.815722 54 (SGU)--V 49.375066 123.600013 Total kinetic energy from orbitals= 1.495449233258D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.03659 -22.18093 -7.91471 -7.39876 2 O(17) 0.03659 -22.18093 -7.91471 -7.39876 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.821100 -1.431267 -1.389834 2 Atom 2.821100 -1.431267 -1.389834 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.4313 103.565 36.955 34.546 0.0000 1.0000 0.0000 1 O(17) Bbb -1.3898 100.567 35.885 33.546 0.0000 0.0000 1.0000 Bcc 2.8211 -204.133 -72.840 -68.091 1.0000 0.0000 0.0000 Baa -1.4313 103.565 36.955 34.546 0.0000 1.0000 0.0000 2 O(17) Bbb -1.3898 100.567 35.885 33.546 0.0000 0.0000 1.0000 Bcc 2.8211 -204.133 -72.840 -68.091 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324188/Gau-7280.EIn" output file "/scratch/webmo-13362/324188/Gau-7280.EOu" message file "/scratch/webmo-13362/324188/Gau-7280.EMs" fchk file "/scratch/webmo-13362/324188/Gau-7280.EFC" mat. el file "/scratch/webmo-13362/324188/Gau-7280.EUF" Writing Wrt12E file "/scratch/webmo-13362/324188/Gau-7280.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 BETA 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 BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA 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 BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 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: [O2]+ NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 O 1 s Cor( 1s) 1.99999 0.00000 2 O 1 s Val( 2s) 1.77103 0.00697 3 O 1 s Ryd( 3s) 0.01287 -0.00029 4 O 1 s Ryd( 4s) 0.00019 -0.00001 5 O 1 s Ryd( 5s) 0.00000 0.00000 6 O 1 px Val( 2p) 1.49206 0.49858 7 O 1 px Ryd( 3p) 0.00281 0.00236 8 O 1 px Ryd( 4p) 0.00005 0.00002 9 O 1 px Ryd( 5p) 0.00001 0.00000 10 O 1 py Val( 2p) 0.99423 0.00019 11 O 1 py Ryd( 3p) 0.00004 -0.00003 12 O 1 py Ryd( 4p) 0.00002 0.00000 13 O 1 py Ryd( 5p) 0.00000 0.00000 14 O 1 pz Val( 2p) 1.20533 -0.00661 15 O 1 pz Ryd( 3p) 0.00339 0.00000 16 O 1 pz Ryd( 5p) 0.00003 0.00000 17 O 1 pz Ryd( 4p) 0.00004 0.00000 18 O 1 dxy Ryd( 3d) 0.00000 0.00000 19 O 1 dxy Ryd( 4d) 0.00000 0.00000 20 O 1 dxz Ryd( 3d) 0.00506 -0.00097 21 O 1 dxz Ryd( 4d) 0.00001 0.00000 22 O 1 dyz Ryd( 3d) 0.00570 -0.00015 23 O 1 dyz Ryd( 4d) 0.00001 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00011 -0.00009 25 O 1 dx2y2 Ryd( 4d) 0.00000 0.00000 26 O 1 dz2 Ryd( 3d) 0.00700 0.00003 27 O 1 dz2 Ryd( 4d) 0.00002 0.00000 28 O 2 s Cor( 1s) 1.99999 0.00000 29 O 2 s Val( 2s) 1.77103 0.00697 30 O 2 s Ryd( 3s) 0.01287 -0.00029 31 O 2 s Ryd( 4s) 0.00019 -0.00001 32 O 2 s Ryd( 5s) 0.00000 0.00000 33 O 2 px Val( 2p) 1.49206 0.49858 34 O 2 px Ryd( 3p) 0.00281 0.00236 35 O 2 px Ryd( 4p) 0.00005 0.00002 36 O 2 px Ryd( 5p) 0.00001 0.00000 37 O 2 py Val( 2p) 0.99423 0.00019 38 O 2 py Ryd( 3p) 0.00004 -0.00003 39 O 2 py Ryd( 4p) 0.00002 0.00000 40 O 2 py Ryd( 5p) 0.00000 0.00000 41 O 2 pz Val( 2p) 1.20533 -0.00661 42 O 2 pz Ryd( 3p) 0.00339 0.00000 43 O 2 pz Ryd( 5p) 0.00003 0.00000 44 O 2 pz Ryd( 4p) 0.00004 0.00000 45 O 2 dxy Ryd( 3d) 0.00000 0.00000 46 O 2 dxy Ryd( 4d) 0.00000 0.00000 47 O 2 dxz Ryd( 3d) 0.00506 -0.00097 48 O 2 dxz Ryd( 4d) 0.00001 0.00000 49 O 2 dyz Ryd( 3d) 0.00570 -0.00015 50 O 2 dyz Ryd( 4d) 0.00001 0.00000 51 O 2 dx2y2 Ryd( 3d) 0.00011 -0.00009 52 O 2 dx2y2 Ryd( 4d) 0.00000 0.00000 53 O 2 dz2 Ryd( 3d) 0.00700 0.00003 54 O 2 dz2 Ryd( 4d) 0.00002 0.00000 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- O 1 0.50000 1.99999 5.46265 0.03735 7.50000 0.50000 O 2 0.50000 1.99999 5.46265 0.03735 7.50000 0.50000 =============================================================================== * Total * 1.00000 3.99999 10.92531 0.07471 15.00000 1.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 10.92531 ( 99.3210% of 11) Natural Minimal Basis 14.92529 ( 99.5020% of 15) Natural Rydberg Basis 0.07471 ( 0.4980% of 15) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.77)2p( 3.69)3s( 0.01)3p( 0.01)3d( 0.02) O 2 [core]2s( 1.77)2p( 3.69)3s( 0.01)3p( 0.01)3d( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 1.00000 -19.81320 2 O 1 s Val( 2s) 0.88900 -1.31412 3 O 1 s Ryd( 3s) 0.00629 1.79341 4 O 1 s Ryd( 4s) 0.00009 9.77864 5 O 1 s Ryd( 5s) 0.00000 33.95861 6 O 1 px Val( 2p) 0.99532 -0.89421 7 O 1 px Ryd( 3p) 0.00259 0.35429 8 O 1 px Ryd( 4p) 0.00003 2.92479 9 O 1 px Ryd( 5p) 0.00000 1.65362 10 O 1 py Val( 2p) 0.49721 -0.80948 11 O 1 py Ryd( 4p) 0.00000 0.36284 12 O 1 py Ryd( 3p) 0.00001 2.92908 13 O 1 py Ryd( 5p) 0.00000 1.66080 14 O 1 pz Val( 2p) 0.59936 -0.75116 15 O 1 pz Ryd( 3p) 0.00169 0.61904 16 O 1 pz Ryd( 5p) 0.00001 4.92028 17 O 1 pz Ryd( 4p) 0.00002 4.81056 18 O 1 dxy Ryd( 3d) 0.00000 1.24887 19 O 1 dxy Ryd( 4d) 0.00000 5.83061 20 O 1 dxz Ryd( 3d) 0.00205 1.61887 21 O 1 dxz Ryd( 4d) 0.00001 6.01745 22 O 1 dyz Ryd( 3d) 0.00278 1.61986 23 O 1 dyz Ryd( 4d) 0.00000 6.02353 24 O 1 dx2y2 Ryd( 3d) 0.00001 1.25085 25 O 1 dx2y2 Ryd( 4d) 0.00000 5.83440 26 O 1 dz2 Ryd( 3d) 0.00352 2.09863 27 O 1 dz2 Ryd( 4d) 0.00001 6.25607 28 O 2 s Cor( 1s) 1.00000 -19.81320 29 O 2 s Val( 2s) 0.88900 -1.31412 30 O 2 s Ryd( 3s) 0.00629 1.79341 31 O 2 s Ryd( 4s) 0.00009 9.77864 32 O 2 s Ryd( 5s) 0.00000 33.95861 33 O 2 px Val( 2p) 0.99532 -0.89421 34 O 2 px Ryd( 3p) 0.00259 0.35429 35 O 2 px Ryd( 4p) 0.00003 2.92479 36 O 2 px Ryd( 5p) 0.00000 1.65362 37 O 2 py Val( 2p) 0.49721 -0.80948 38 O 2 py Ryd( 4p) 0.00000 0.36284 39 O 2 py Ryd( 3p) 0.00001 2.92908 40 O 2 py Ryd( 5p) 0.00000 1.66080 41 O 2 pz Val( 2p) 0.59936 -0.75116 42 O 2 pz Ryd( 3p) 0.00169 0.61904 43 O 2 pz Ryd( 5p) 0.00001 4.92028 44 O 2 pz Ryd( 4p) 0.00002 4.81056 45 O 2 dxy Ryd( 3d) 0.00000 1.24887 46 O 2 dxy Ryd( 4d) 0.00000 5.83061 47 O 2 dxz Ryd( 3d) 0.00205 1.61887 48 O 2 dxz Ryd( 4d) 0.00001 6.01745 49 O 2 dyz Ryd( 3d) 0.00278 1.61986 50 O 2 dyz Ryd( 4d) 0.00000 6.02353 51 O 2 dx2y2 Ryd( 3d) 0.00001 1.25085 52 O 2 dx2y2 Ryd( 4d) 0.00000 5.83440 53 O 2 dz2 Ryd( 3d) 0.00352 2.09863 54 O 2 dz2 Ryd( 4d) 0.00001 6.25607 Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.00000 1.00000 2.98089 0.01911 4.00000 O 2 0.00000 1.00000 2.98089 0.01911 4.00000 ==================================================================== * Total * 0.00000 1.99999 5.96178 0.03823 8.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9997% of 2) Valence 5.96178 ( 99.3630% of 6) Natural Minimal Basis 7.96177 ( 99.5222% of 8) Natural Rydberg Basis 0.03823 ( 0.4778% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.89)2p( 2.09)3s( 0.01)3d( 0.01) O 2 [core]2s( 0.89)2p( 2.09)3s( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 7.99290 0.00710 2 2 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 5.99290 ( 99.882% of 6) ================== ============================= Total Lewis 7.99290 ( 99.911% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.00710 ( 0.089% of 8) ================== ============================= Total non-Lewis 0.00710 ( 0.089% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) O 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. (1.00000) CR ( 1) O 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. (0.99930) LP ( 1) O 1 s( 78.13%)p 0.28( 21.81%)d 0.00( 0.06%) 0.0000 0.8836 0.0241 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4670 -0.0004 0.0018 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0010 -0.0243 -0.0010 4. (0.99715) LP ( 2) O 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0264 0.0027 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99930) LP ( 1) O 2 s( 78.13%)p 0.28( 21.81%)d 0.00( 0.06%) 0.0000 0.8836 0.0241 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4670 0.0004 -0.0018 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0010 -0.0243 -0.0010 6. (0.99715) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0264 0.0027 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 22.85%)p 3.35( 76.56%)d 0.03( 0.59%) 0.0000 0.4666 -0.1040 -0.0036 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8734 -0.0531 -0.0027 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0010 0.0765 0.0037 ( 50.00%) 0.7071* O 2 s( 22.85%)p 3.35( 76.56%)d 0.03( 0.59%) 0.0000 0.4666 -0.1040 -0.0036 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8734 0.0531 0.0027 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0010 0.0765 0.0037 8. (1.00000) BD ( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0022 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0745 0.0025 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0022 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0745 -0.0025 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 9. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 22.85%)p 3.35( 76.56%)d 0.03( 0.59%) ( 50.00%) -0.7071* O 2 s( 22.85%)p 3.35( 76.56%)d 0.03( 0.59%) 10. (0.00000) BD*( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 11. (0.00285) RY ( 1) O 1 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.8142 -0.0965 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5705 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00070) RY ( 2) O 1 s( 55.26%)p 0.81( 44.62%)d 0.00( 0.12%) 0.0000 0.0341 0.6574 -0.3453 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0980 0.6349 0.1073 0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0001 -0.0113 0.0218 13. (0.00000) RY ( 3) O 1 s( 95.71%)p 0.04( 3.35%)d 0.01( 0.94%) 14. (0.00000) RY ( 4) O 1 s( 78.81%)p 0.11( 9.04%)d 0.15( 12.15%) 15. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 10.74%)p 3.72( 39.92%)d 4.59( 49.34%) 21. (0.00000) RY (11) O 1 s( 0.79%)p67.65( 53.12%)d58.71( 46.10%) 22. (0.00000) RY (12) O 1 s( 35.53%)p 1.42( 50.41%)d 0.40( 14.06%) 23. (0.00000) RY (13) O 1 s( 5.85%)p 4.44( 25.94%)d11.66( 68.21%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 32.69%)d 2.06( 67.31%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 29. (0.00000) RY (19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (20) O 1 s( 2.16%)p 1.70( 3.68%)d43.52( 94.16%) 31. (0.00000) RY (21) O 1 s( 4.29%)p 1.29( 5.53%)d21.00( 90.17%) 32. (0.00000) RY (22) O 1 s( 9.88%)p 6.68( 66.02%)d 2.44( 24.10%) 33. (0.00285) RY ( 1) O 2 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.8142 -0.0965 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5705 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00070) RY ( 2) O 2 s( 55.26%)p 0.81( 44.62%)d 0.00( 0.12%) 0.0000 0.0341 0.6574 -0.3453 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0980 -0.6349 -0.1073 -0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0001 -0.0113 0.0218 35. (0.00000) RY ( 3) O 2 s( 89.70%)p 0.05( 4.05%)d 0.07( 6.25%) 36. (0.00000) RY ( 4) O 2 s( 84.84%)p 0.18( 15.14%)d 0.00( 0.02%) 37. (0.00000) RY ( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) O 2 s( 4.45%)p 9.90( 44.12%)d11.55( 51.43%) 43. (0.00000) RY (11) O 2 s( 2.81%)p18.79( 52.81%)d15.79( 44.38%) 44. (0.00000) RY (12) O 2 s( 35.53%)p 1.42( 50.41%)d 0.40( 14.06%) 45. (0.00000) RY (13) O 2 s( 5.85%)p 4.44( 25.94%)d11.66( 68.21%) 46. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 32.69%)d 2.06( 67.31%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 51. (0.00000) RY (19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (20) O 2 s( 2.81%)p 0.89( 2.51%)d33.65( 94.67%) 53. (0.00000) RY (21) O 2 s( 0.38%)p38.31( 14.74%)d99.99( 84.87%) 54. (0.00000) RY (22) O 2 s( 17.38%)p 2.72( 47.28%)d 2.03( 35.34%) 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 =============================================================================== 4. LP ( 2) O 1 -- -- 90.8 180.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 89.2 180.0 -- -- -- -- 8. BD ( 2) O 1- O 2 180.0 0.0 92.1 90.0 87.9 87.9 90.0 87.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 3. LP ( 1) O 1 12. RY ( 2) O 1 0.64 5.08 0.072 3. LP ( 1) O 1 13. RY ( 3) O 1 1.20 15.18 0.170 3. LP ( 1) O 1 14. RY ( 4) O 1 0.45 19.15 0.117 3. LP ( 1) O 1 20. RY (10) O 1 0.72 10.40 0.110 3. LP ( 1) O 1 23. RY (13) O 1 0.26 4.51 0.043 3. LP ( 1) O 1 32. RY (22) O 1 0.71 4.54 0.072 3. LP ( 1) O 1 34. RY ( 2) O 2 2.23 5.08 0.134 3. LP ( 1) O 1 36. RY ( 4) O 2 0.30 4.83 0.048 3. LP ( 1) O 1 42. RY (10) O 2 0.46 10.14 0.087 3. LP ( 1) O 1 43. RY (11) O 2 0.41 7.49 0.070 3. LP ( 1) O 1 44. RY (12) O 2 0.44 8.86 0.079 4. LP ( 2) O 1 33. RY ( 1) O 2 2.97 1.64 0.088 4. LP ( 2) O 1 48. RY (16) O 2 0.27 2.20 0.031 5. LP ( 1) O 2 12. RY ( 2) O 1 2.23 5.08 0.134 5. LP ( 1) O 2 13. RY ( 3) O 1 0.55 15.18 0.116 5. LP ( 1) O 2 20. RY (10) O 1 0.34 10.40 0.075 5. LP ( 1) O 2 21. RY (11) O 1 0.31 6.80 0.058 5. LP ( 1) O 2 22. RY (12) O 1 0.44 8.86 0.079 5. LP ( 1) O 2 32. RY (22) O 1 0.30 4.54 0.046 5. LP ( 1) O 2 34. RY ( 2) O 2 0.64 5.08 0.072 5. LP ( 1) O 2 35. RY ( 3) O 2 0.93 29.86 0.210 5. LP ( 1) O 2 42. RY (10) O 2 0.71 10.14 0.107 5. LP ( 1) O 2 43. RY (11) O 2 0.45 7.49 0.073 5. LP ( 1) O 2 45. RY (13) O 2 0.26 4.51 0.043 6. LP ( 2) O 2 11. RY ( 1) O 1 2.97 1.64 0.088 6. LP ( 2) O 2 26. RY (16) O 1 0.27 2.20 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.81320 2. CR ( 1) O 2 1.00000 -19.81320 3. LP ( 1) O 1 0.99930 -1.25147 34(v),13(g),20(g),32(g) 12(g),42(v),14(g),44(v) 43(v),36(v),23(g) 4. LP ( 2) O 1 0.99715 -0.89695 33(v),48(v) 5. LP ( 1) O 2 0.99930 -1.25147 12(v),35(g),42(g),34(g) 13(v),43(g),22(v),20(v) 21(v),32(v),45(g) 6. LP ( 2) O 2 0.99715 -0.89695 11(v),26(v) 7. BD ( 1) O 1- O 2 1.00000 -1.64689 8. BD ( 2) O 1- O 2 1.00000 -1.02992 ------ non-Lewis ---------------------------------- 9. BD*( 1) O 1- O 2 0.00000 0.11277 10. BD*( 2) O 1- O 2 0.00000 -0.58716 11. RY ( 1) O 1 0.00285 0.74692 12. RY ( 2) O 1 0.00070 3.82802 13. RY ( 3) O 1 0.00000 13.93223 14. RY ( 4) O 1 0.00000 17.90281 15. RY ( 5) O 1 0.00000 2.91076 16. RY ( 6) O 1 0.00000 1.63022 17. RY ( 7) O 1 0.00000 0.36306 18. RY ( 8) O 1 0.00000 2.92907 19. RY ( 9) O 1 0.00000 1.66079 20. RY (10) O 1 0.00000 9.14607 21. RY (11) O 1 0.00000 5.55195 22. RY (12) O 1 0.00000 7.61327 23. RY (13) O 1 0.00000 3.26161 24. RY (14) O 1 0.00000 1.24887 25. RY (15) O 1 0.00000 5.83061 26. RY (16) O 1 0.00000 1.30537 27. RY (17) O 1 0.00000 5.97849 28. RY (18) O 1 0.00000 1.61848 29. RY (19) O 1 0.00000 6.02376 30. RY (20) O 1 0.00000 1.46190 31. RY (21) O 1 0.00000 5.28825 32. RY (22) O 1 0.00000 3.28765 33. RY ( 1) O 2 0.00285 0.74692 34. RY ( 2) O 2 0.00070 3.82802 35. RY ( 3) O 2 0.00000 28.61030 36. RY ( 4) O 2 0.00000 3.57868 37. RY ( 5) O 2 0.00000 2.91076 38. RY ( 6) O 2 0.00000 1.63022 39. RY ( 7) O 2 0.00000 0.36306 40. RY ( 8) O 2 0.00000 2.92907 41. RY ( 9) O 2 0.00000 1.66079 42. RY (10) O 2 0.00000 8.88804 43. RY (11) O 2 0.00000 6.23707 44. RY (12) O 2 0.00000 7.61327 45. RY (13) O 2 0.00000 3.26161 46. RY (14) O 2 0.00000 1.24887 47. RY (15) O 2 0.00000 5.83061 48. RY (16) O 2 0.00000 1.30537 49. RY (17) O 2 0.00000 5.97849 50. RY (18) O 2 0.00000 1.61848 51. RY (19) O 2 0.00000 6.02376 52. RY (20) O 2 0.00000 1.55558 53. RY (21) O 2 0.00000 5.73739 54. RY (22) O 2 0.00000 1.96379 ------------------------------- Total Lewis 7.99290 ( 99.9112%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00710 ( 0.0888%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 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 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00710, 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 0.00710 0.00080 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 2 2 2. O 2 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 1.0000 1.0000 c --- 1.0000 i --- 0.0000 2. O t 1.0000 1.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.0000 1.0000 0.0000 2. O 1.0000 1.0000 0.0000 $NRTSTRA STR ! Wgt =100.00% LONE 1 2 2 2 END BOND D 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 1.00000 -19.79640 2 O 1 s Val( 2s) 0.88203 -1.26592 3 O 1 s Ryd( 3s) 0.00658 1.80791 4 O 1 s Ryd( 4s) 0.00010 9.78486 5 O 1 s Ryd( 5s) 0.00000 33.97023 6 O 1 px Val( 2p) 0.49674 -0.74310 7 O 1 px Ryd( 3p) 0.00022 0.39253 8 O 1 px Ryd( 4p) 0.00001 2.95845 9 O 1 px Ryd( 5p) 0.00000 1.68811 10 O 1 py Val( 2p) 0.49702 -0.79222 11 O 1 py Ryd( 3p) 0.00004 0.36883 12 O 1 py Ryd( 4p) 0.00001 2.93519 13 O 1 py Ryd( 5p) 0.00000 1.66684 14 O 1 pz Val( 2p) 0.60597 -0.73621 15 O 1 pz Ryd( 3p) 0.00170 0.62357 16 O 1 pz Ryd( 5p) 0.00001 4.92756 17 O 1 pz Ryd( 4p) 0.00002 4.81819 18 O 1 dxy Ryd( 3d) 0.00000 1.28575 19 O 1 dxy Ryd( 4d) 0.00000 5.88413 20 O 1 dxz Ryd( 3d) 0.00302 1.65577 21 O 1 dxz Ryd( 4d) 0.00000 6.06550 22 O 1 dyz Ryd( 3d) 0.00293 1.62465 23 O 1 dyz Ryd( 4d) 0.00000 6.02999 24 O 1 dx2y2 Ryd( 3d) 0.00010 1.28562 25 O 1 dx2y2 Ryd( 4d) 0.00000 5.88398 26 O 1 dz2 Ryd( 3d) 0.00349 2.11574 27 O 1 dz2 Ryd( 4d) 0.00001 6.27649 28 O 2 s Cor( 1s) 1.00000 -19.79640 29 O 2 s Val( 2s) 0.88203 -1.26592 30 O 2 s Ryd( 3s) 0.00658 1.80791 31 O 2 s Ryd( 4s) 0.00010 9.78486 32 O 2 s Ryd( 5s) 0.00000 33.97023 33 O 2 px Val( 2p) 0.49674 -0.74310 34 O 2 px Ryd( 3p) 0.00022 0.39253 35 O 2 px Ryd( 4p) 0.00001 2.95845 36 O 2 px Ryd( 5p) 0.00000 1.68811 37 O 2 py Val( 2p) 0.49702 -0.79222 38 O 2 py Ryd( 3p) 0.00004 0.36883 39 O 2 py Ryd( 4p) 0.00001 2.93519 40 O 2 py Ryd( 5p) 0.00000 1.66684 41 O 2 pz Val( 2p) 0.60597 -0.73621 42 O 2 pz Ryd( 3p) 0.00170 0.62357 43 O 2 pz Ryd( 5p) 0.00001 4.92756 44 O 2 pz Ryd( 4p) 0.00002 4.81819 45 O 2 dxy Ryd( 3d) 0.00000 1.28575 46 O 2 dxy Ryd( 4d) 0.00000 5.88413 47 O 2 dxz Ryd( 3d) 0.00302 1.65577 48 O 2 dxz Ryd( 4d) 0.00000 6.06550 49 O 2 dyz Ryd( 3d) 0.00293 1.62465 50 O 2 dyz Ryd( 4d) 0.00000 6.02999 51 O 2 dx2y2 Ryd( 3d) 0.00010 1.28562 52 O 2 dx2y2 Ryd( 4d) 0.00000 5.88398 53 O 2 dz2 Ryd( 3d) 0.00349 2.11574 54 O 2 dz2 Ryd( 4d) 0.00001 6.27649 Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.50000 1.00000 2.48176 0.01824 3.50000 O 2 0.50000 1.00000 2.48176 0.01824 3.50000 ==================================================================== * Total * 1.00000 1.99999 4.96353 0.03648 7.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9997% of 2) Valence 4.96353 ( 99.2705% of 5) Natural Minimal Basis 6.96352 ( 99.4789% of 7) Natural Rydberg Basis 0.03648 ( 0.5211% of 7) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.88)2p( 1.60)3s( 0.01)3d( 0.01) O 2 [core]2s( 0.88)2p( 1.60)3s( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 6.99813 0.00187 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 4.99813 ( 99.963% of 5) ================== ============================= Total Lewis 6.99813 ( 99.973% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00187 ( 0.027% of 7) ================== ============================= Total non-Lewis 0.00187 ( 0.027% of 7) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) O 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. (1.00000) CR ( 1) O 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. (0.99907) LP ( 1) O 1 s( 76.84%)p 0.30( 23.11%)d 0.00( 0.05%) 0.0000 0.8760 0.0312 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4807 -0.0059 0.0017 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0008 -0.0196 0.0003 4. (0.99907) LP ( 1) O 2 s( 76.84%)p 0.30( 23.11%)d 0.00( 0.05%) 0.0000 0.8760 0.0312 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4807 0.0059 -0.0017 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0008 -0.0196 0.0003 5. (1.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0210 -0.0048 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0777 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0210 -0.0048 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0777 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) BD ( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 24.10%)p 3.12( 75.28%)d 0.03( 0.62%) 0.0000 0.4803 -0.1016 -0.0026 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8661 -0.0511 -0.0024 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0007 0.0787 0.0045 ( 50.00%) 0.7071* O 2 s( 24.10%)p 3.12( 75.28%)d 0.03( 0.62%) 0.0000 0.4803 -0.1016 -0.0026 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8661 0.0511 0.0024 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0007 0.0787 0.0045 7. (1.00000) BD ( 3) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0086 -0.0042 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 0.0030 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0086 -0.0042 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 -0.0030 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 9. (0.00000) BD*( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 24.10%)p 3.12( 75.28%)d 0.03( 0.62%) ( 50.00%) -0.7071* O 2 s( 24.10%)p 3.12( 75.28%)d 0.03( 0.62%) 10. (0.00000) BD*( 3) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 11. (0.00093) RY ( 1) O 1 s( 58.62%)p 0.71( 41.36%)d 0.00( 0.02%) 0.0000 0.0336 0.6940 -0.3217 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0991 0.6180 0.0909 0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0055 -0.0118 0.0003 12. (0.00000) RY ( 2) O 1 s( 28.06%)p 1.40( 39.22%)d 1.17( 32.71%) 13. (0.00000) RY ( 3) O 1 s( 89.73%)p 0.02( 2.11%)d 0.09( 8.16%) 14. (0.00000) RY ( 4) O 1 s( 92.44%)p 0.04( 4.10%)d 0.04( 3.45%) 15. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY (11) O 1 s( 13.83%)p 1.61( 22.24%)d 4.62( 63.94%) 22. (0.00000) RY (12) O 1 s( 3.95%)p20.52( 81.06%)d 3.80( 14.99%) 23. (0.00000) RY (13) O 1 s( 7.00%)p 9.78( 68.43%)d 3.51( 24.57%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 29. (0.00000) RY (19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (20) O 1 s( 1.12%)p 2.06( 2.30%)d86.49( 96.58%) 31. (0.00000) RY (21) O 1 s( 1.84%)p 1.94( 3.56%)d51.44( 94.60%) 32. (0.00000) RY (22) O 1 s( 2.48%)p15.04( 37.22%)d24.36( 60.30%) 33. (0.00093) RY ( 1) O 2 s( 58.62%)p 0.71( 41.36%)d 0.00( 0.02%) 0.0000 0.0336 0.6940 -0.3217 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0991 -0.6180 -0.0909 -0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0055 -0.0118 0.0003 34. (0.00000) RY ( 2) O 2 s( 28.06%)p 1.40( 39.22%)d 1.17( 32.71%) 35. (0.00000) RY ( 3) O 2 s( 91.95%)p 0.02( 1.38%)d 0.07( 6.67%) 36. (0.00000) RY ( 4) O 2 s( 74.39%)p 0.32( 24.08%)d 0.02( 1.52%) 37. (0.00000) RY ( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY (11) O 2 s( 14.06%)p 1.43( 20.17%)d 4.68( 65.77%) 44. (0.00000) RY (12) O 2 s( 6.10%)p12.86( 78.40%)d 2.54( 15.51%) 45. (0.00000) RY (13) O 2 s( 20.37%)p 2.65( 54.00%)d 1.26( 25.63%) 46. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 51. (0.00000) RY (19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (20) O 2 s( 1.15%)p 1.97( 2.26%)d84.26( 96.59%) 53. (0.00000) RY (21) O 2 s( 1.88%)p 1.86( 3.50%)d50.20( 94.61%) 54. (0.00000) RY (22) O 2 s( 2.48%)p15.04( 37.22%)d24.36( 60.30%) 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 =============================================================================== 5. BD ( 1) O 1- O 2 180.0 0.0 92.2 180.0 87.8 87.8 0.0 87.8 7. BD ( 3) O 1- O 2 180.0 0.0 92.2 90.0 87.8 87.8 90.0 87.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 3. LP ( 1) O 1 11. RY ( 1) O 1 0.92 4.94 0.085 3. LP ( 1) O 1 14. RY ( 4) O 1 1.58 23.49 0.243 3. LP ( 1) O 1 22. RY (12) O 1 0.34 5.16 0.053 3. LP ( 1) O 1 23. RY (13) O 1 1.37 8.97 0.140 3. LP ( 1) O 1 32. RY (22) O 1 0.29 4.52 0.046 3. LP ( 1) O 1 33. RY ( 1) O 2 2.90 4.94 0.151 3. LP ( 1) O 1 36. RY ( 4) O 2 0.48 13.62 0.102 3. LP ( 1) O 1 44. RY (12) O 2 0.82 8.74 0.107 3. LP ( 1) O 1 45. RY (13) O 2 0.79 14.58 0.136 4. LP ( 1) O 2 11. RY ( 1) O 1 2.90 4.94 0.151 4. LP ( 1) O 2 14. RY ( 4) O 1 0.64 23.49 0.154 4. LP ( 1) O 2 22. RY (12) O 1 0.39 5.16 0.057 4. LP ( 1) O 2 23. RY (13) O 1 0.87 8.97 0.112 4. LP ( 1) O 2 33. RY ( 1) O 2 0.92 4.94 0.085 4. LP ( 1) O 2 36. RY ( 4) O 2 1.45 13.62 0.177 4. LP ( 1) O 2 44. RY (12) O 2 1.06 8.74 0.121 4. LP ( 1) O 2 45. RY (13) O 2 1.51 14.58 0.187 4. LP ( 1) O 2 54. RY (22) O 2 0.29 4.52 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.79640 2. CR ( 1) O 2 1.00000 -19.79640 3. LP ( 1) O 1 0.99907 -1.20343 33(v),14(g),23(g),11(g) 44(v),45(v),36(v),22(g) 32(g) 4. LP ( 1) O 2 0.99907 -1.20343 11(v),45(g),36(g),44(g) 33(g),23(v),14(v),22(v) 54(g) 5. BD ( 1) O 1- O 2 1.00000 -0.97031 6. BD ( 2) O 1- O 2 1.00000 -1.64369 7. BD ( 3) O 1- O 2 1.00000 -1.01567 ------ non-Lewis ---------------------------------- 8. BD*( 1) O 1- O 2 0.00000 -0.51793 9. BD*( 2) O 1- O 2 0.00000 0.14232 10. BD*( 3) O 1- O 2 0.00000 -0.56796 11. RY ( 1) O 1 0.00093 3.73246 12. RY ( 2) O 1 0.00000 5.26741 13. RY ( 3) O 1 0.00000 13.93063 14. RY ( 4) O 1 0.00000 22.28942 15. RY ( 5) O 1 0.00000 0.39499 16. RY ( 6) O 1 0.00000 2.95838 17. RY ( 7) O 1 0.00000 1.68808 18. RY ( 8) O 1 0.00000 0.36972 19. RY ( 9) O 1 0.00000 2.93517 20. RY (10) O 1 0.00000 1.66684 21. RY (11) O 1 0.00000 4.25275 22. RY (12) O 1 0.00000 3.96123 23. RY (13) O 1 0.00000 7.76741 24. RY (14) O 1 0.00000 1.28575 25. RY (15) O 1 0.00000 5.88413 26. RY (16) O 1 0.00000 1.65413 27. RY (17) O 1 0.00000 6.06580 28. RY (18) O 1 0.00000 1.62308 29. RY (19) O 1 0.00000 6.03028 30. RY (20) O 1 0.00000 1.37329 31. RY (21) O 1 0.00000 5.55540 32. RY (22) O 1 0.00000 3.31611 33. RY ( 1) O 2 0.00093 3.73246 34. RY ( 2) O 2 0.00000 5.26741 35. RY ( 3) O 2 0.00000 14.70785 36. RY ( 4) O 2 0.00000 12.41971 37. RY ( 5) O 2 0.00000 0.39499 38. RY ( 6) O 2 0.00000 2.95838 39. RY ( 7) O 2 0.00000 1.68808 40. RY ( 8) O 2 0.00000 0.36972 41. RY ( 9) O 2 0.00000 2.93517 42. RY (10) O 2 0.00000 1.66684 43. RY (11) O 2 0.00000 4.15863 44. RY (12) O 2 0.00000 7.53309 45. RY (13) O 2 0.00000 13.37764 46. RY (14) O 2 0.00000 1.28575 47. RY (15) O 2 0.00000 5.88413 48. RY (16) O 2 0.00000 1.65413 49. RY (17) O 2 0.00000 6.06580 50. RY (18) O 2 0.00000 1.62308 51. RY (19) O 2 0.00000 6.03028 52. RY (20) O 2 0.00000 1.37501 53. RY (21) O 2 0.00000 5.55821 54. RY (22) O 2 0.00000 3.31611 ------------------------------- Total Lewis 6.99813 ( 99.9732%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00187 ( 0.0268%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 2 2 2 END BOND D 1 2 END END BETA LONE 1 1 2 1 END BOND T 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 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 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00187, 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 0.00187 0.00025 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 1 3 2. O 3 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 0.5000 1.5000 c --- 1.5000 i --- 0.0000 2. O t 1.5000 0.5000 c 1.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.5000 1.5000 0.0000 2. O 1.5000 1.5000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. O 1.5000 2.5000 2. O 2.5000 1.5000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.5000 2.5000 0.0000 2. O 2.5000 2.5000 0.0000 $NRTSTRB STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END Maximum scratch memory used by NBO was 1171488 words (8.94 MB) Maximum scratch memory used by G09NBO was 29020 words (0.22 MB) Read Unf file /scratch/webmo-13362/324188/Gau-7280.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [O2]+ NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 1 Multip= 2 NE= 15 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= -149.911156493 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\O2(1+,2)\ZDANOVSKAIA\22-J an-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\[O2]+\\1,2\O\O,1,1.109662\\Version=EM64L-G09RevD.01\HF=- 149.9111565\S2=0.752535\S2-1=0.\S2A=0.750004\RMSD=2.519e-09\Dipole=0., 0.,0.\Quadrupole=-0.5813137,-0.0228321,0.6041459,0.,0.,0.\PG=D*H [C*(O 1.O1)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 20:14:02 2019.