Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113996/Gau-9088.inp" -scrdir="/scratch/webmo-13362/113996/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9089. 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 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------- C7H6O2 benzoic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39766 B2 1.39711 B3 1.39373 B4 1.40204 B5 1.39225 B6 1.08506 B7 1.48632 B8 1.35903 B9 0.97498 B10 1.21517 B11 1.08437 B12 1.08646 B13 1.08684 B14 1.0864 A1 120.14363 A2 120.11097 A3 119.82321 A4 119.95018 A5 121.31578 A6 117.87376 A7 113.11737 A8 105.49529 A9 125.04104 A10 119.6571 A11 119.80977 A12 119.94531 A13 120.1313 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.397658 3 6 0 1.208181 0.000000 2.099245 4 6 0 2.418274 0.000000 1.407749 5 6 0 2.420178 0.000000 0.005709 6 6 0 1.206328 0.000000 -0.695076 7 1 0 1.232187 0.000000 -1.779827 8 6 0 3.678893 0.000000 -0.784720 9 8 0 4.795468 0.000000 -0.009972 10 1 0 5.545076 0.000000 -0.633403 11 8 0 3.740662 0.000000 -1.998316 12 1 0 3.359866 0.000000 1.945584 13 1 0 1.206960 0.000000 3.185700 14 1 0 -0.941748 0.000000 1.940178 15 1 0 -0.939602 0.000000 -0.545355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397658 0.000000 3 C 2.422092 1.397114 0.000000 4 C 2.798179 2.418295 1.393733 0.000000 5 C 2.420185 2.791914 2.419056 1.402042 0.000000 6 C 1.392249 2.415525 2.794322 2.427073 1.401617 7 H 2.164733 3.408034 3.879147 3.401094 2.144635 8 C 3.761654 4.277502 3.797588 2.529047 1.486318 9 O 4.795478 4.997793 4.161421 2.767848 2.375342 10 H 5.581135 5.905343 5.126015 3.734059 3.189585 11 O 4.240969 5.052246 4.816998 3.653764 2.399957 12 H 3.882524 3.404250 2.157165 1.084372 2.155488 13 H 3.406675 2.157278 1.086455 2.151369 3.403563 14 H 2.156660 1.086839 2.155805 3.401945 3.878752 15 H 1.086400 2.158274 3.406887 3.884578 3.404672 6 7 8 9 10 6 C 0.000000 7 H 1.085059 0.000000 8 C 2.474189 2.641327 0.000000 9 O 3.653941 3.978612 1.359033 0.000000 10 H 4.339186 4.462656 1.872308 0.974976 0.000000 11 O 2.849786 2.517972 1.215167 2.250806 2.262498 12 H 3.407464 4.290187 2.748879 2.425934 3.380284 13 H 3.880776 4.965591 4.677038 4.805175 5.779688 14 H 3.399823 4.308647 5.364270 6.059598 6.978697 15 H 2.151147 2.498118 4.624694 5.760005 6.485276 11 12 13 14 15 11 O 0.000000 12 H 3.962241 0.000000 13 H 5.770066 2.484530 0.000000 14 H 6.118554 4.301617 2.483600 0.000000 15 H 4.900609 4.968924 4.304474 2.485534 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413111 -1.742900 0.000000 2 6 0 0.276521 -2.556294 0.000000 3 6 0 -0.997142 -1.982091 0.000000 4 6 0 -1.139046 -0.595601 0.000000 5 6 0 0.000000 0.221892 0.000000 6 6 0 1.276309 -0.357388 0.000000 7 1 0 2.143391 0.294932 0.000000 8 6 0 -0.089748 1.705498 0.000000 9 8 0 -1.369593 2.162630 0.000000 10 1 0 -1.298862 3.135036 0.000000 11 8 0 0.861214 2.462005 0.000000 12 1 0 -2.124397 -0.142891 0.000000 13 1 0 -1.879948 -2.615366 0.000000 14 1 0 0.383406 -3.637864 0.000000 15 1 0 2.403419 -2.189616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8678723 1.2220155 0.9286255 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2770499859 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 147 RedAO= T EigKep= 6.67D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=90950522. 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(RB3LYP) = -420.822119347 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19615 -19.13684 -10.32119 -10.20852 -10.20479 Alpha occ. eigenvalues -- -10.20338 -10.20104 -10.20070 -10.20006 -1.10391 Alpha occ. eigenvalues -- -1.01181 -0.86523 -0.77111 -0.75521 -0.66199 Alpha occ. eigenvalues -- -0.61640 -0.58720 -0.53386 -0.49300 -0.47421 Alpha occ. eigenvalues -- -0.45599 -0.44665 -0.44272 -0.43091 -0.39998 Alpha occ. eigenvalues -- -0.37094 -0.36426 -0.35174 -0.31841 -0.27678 Alpha occ. eigenvalues -- -0.26248 -0.26037 Alpha virt. eigenvalues -- -0.04800 -0.00915 0.05799 0.07412 0.09571 Alpha virt. eigenvalues -- 0.13979 0.15552 0.16934 0.18032 0.18765 Alpha virt. eigenvalues -- 0.24196 0.26917 0.28908 0.29818 0.30086 Alpha virt. eigenvalues -- 0.36614 0.37260 0.47820 0.50420 0.52868 Alpha virt. eigenvalues -- 0.54259 0.54417 0.55853 0.58304 0.58842 Alpha virt. eigenvalues -- 0.58879 0.60200 0.61071 0.62532 0.63355 Alpha virt. eigenvalues -- 0.65139 0.67870 0.69830 0.74753 0.76364 Alpha virt. eigenvalues -- 0.79544 0.81722 0.82581 0.83293 0.84654 Alpha virt. eigenvalues -- 0.87286 0.89352 0.91962 0.92750 0.93387 Alpha virt. eigenvalues -- 0.96879 0.99695 1.04050 1.04726 1.07964 Alpha virt. eigenvalues -- 1.09503 1.14725 1.17334 1.24215 1.25894 Alpha virt. eigenvalues -- 1.29852 1.30347 1.33354 1.39994 1.42191 Alpha virt. eigenvalues -- 1.43753 1.45138 1.47538 1.48147 1.50004 Alpha virt. eigenvalues -- 1.51941 1.67535 1.69118 1.76307 1.76727 Alpha virt. eigenvalues -- 1.77708 1.82849 1.86189 1.88334 1.89500 Alpha virt. eigenvalues -- 1.90273 1.93090 1.97140 2.01138 2.04777 Alpha virt. eigenvalues -- 2.06903 2.13565 2.14000 2.14161 2.15160 Alpha virt. eigenvalues -- 2.26260 2.28024 2.29787 2.30697 2.38582 Alpha virt. eigenvalues -- 2.47359 2.48002 2.58677 2.60246 2.60453 Alpha virt. eigenvalues -- 2.65322 2.69044 2.71519 2.73615 2.74943 Alpha virt. eigenvalues -- 2.82118 2.87915 2.97216 3.08739 3.15960 Alpha virt. eigenvalues -- 3.42152 3.85939 4.07131 4.09579 4.10509 Alpha virt. eigenvalues -- 4.22031 4.30739 4.37242 4.47588 4.70650 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19615 -19.13684 -10.32119 -10.20852 -10.20479 1 1 C 1S 0.00001 0.00000 -0.00004 0.00114 0.05783 2 2S 0.00007 0.00002 -0.00018 0.00013 0.00225 3 2PX 0.00001 0.00002 0.00001 -0.00001 0.00030 4 2PY -0.00002 0.00003 -0.00002 -0.00002 0.00016 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00107 -0.00009 0.00201 -0.00268 0.00790 7 3PX 0.00038 -0.00046 -0.00069 0.00179 -0.00418 8 3PY -0.00021 -0.00036 0.00103 -0.00050 0.00033 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00001 -0.00001 0.00002 -0.00086 11 4YY -0.00002 -0.00001 0.00003 0.00007 -0.00088 12 4ZZ 0.00002 0.00002 -0.00008 0.00003 -0.00077 13 4XY 0.00000 0.00000 -0.00002 -0.00003 -0.00014 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00000 0.00001 -0.00072 0.98872 17 2S -0.00003 -0.00001 0.00004 -0.00024 0.04948 18 2PX 0.00001 -0.00003 0.00002 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0.00000 0.00000 0.00000 129 2PZ -0.00146 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 -0.00022 0.00001 0.00008 -0.00006 131 3PX 0.00000 0.00054 -0.00004 0.00014 -0.00007 132 3PY 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 133 3PZ -0.01051 0.00000 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ -0.00010 0.00000 0.00000 0.00000 0.00000 139 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00008 -0.00011 -0.00002 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4XZ 0.00157 122 4YZ 0.00000 0.00046 123 10 H 1S 0.00000 0.00000 0.18991 124 2S 0.00000 0.00000 0.05329 0.05957 125 11 O 1S 0.00000 0.00000 0.00000 -0.00002 2.07840 126 2S 0.00000 0.00000 -0.00001 0.00030 -0.04237 127 2PX 0.00000 0.00000 -0.00003 0.00112 0.00000 128 2PY 0.00000 0.00000 0.00001 0.00119 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 -0.00075 0.00073 -0.04063 131 3PX 0.00000 0.00000 -0.00129 0.00499 0.00000 132 3PY 0.00000 0.00000 0.00032 0.00486 0.00000 133 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00000 -0.00001 0.00008 -0.00037 135 4YY 0.00000 0.00000 0.00000 -0.00013 -0.00038 136 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00045 137 4XY 0.00000 0.00000 0.00001 0.00006 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 141 2S 0.00000 0.00000 -0.00003 -0.00025 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.49936 127 2PX 0.00000 0.67393 128 2PY 0.00000 0.00000 0.71815 129 2PZ 0.00000 0.00000 0.00000 0.59970 130 3S 0.45255 0.00000 0.00000 0.00000 0.76874 131 3PX 0.00000 0.20213 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.22750 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.20110 0.00000 134 4XX -0.00597 0.00000 0.00000 0.00000 -0.01421 135 4YY -0.00590 0.00000 0.00000 0.00000 -0.01078 136 4ZZ -0.00423 0.00000 0.00000 0.00000 -0.00546 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00001 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 3PX 0.24660 132 3PY 0.00000 0.29173 133 3PZ 0.00000 0.00000 0.27046 134 4XX 0.00000 0.00000 0.00000 0.00251 135 4YY 0.00000 0.00000 0.00000 -0.00015 0.00176 136 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00006 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00009 -0.00001 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00040 137 4XY 0.00000 0.00141 138 4XZ 0.00000 0.00000 0.00143 139 4YZ 0.00000 0.00000 0.00000 0.00085 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.21567 141 2S 0.00000 0.00000 0.00000 0.00000 0.10280 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 143 2S 0.00000 0.00000 0.00000 0.00000 -0.00081 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.13698 142 13 H 1S -0.00073 0.21689 143 2S -0.00352 0.11016 0.14806 144 14 H 1S 0.00000 -0.00001 -0.00082 0.21716 145 2S -0.00015 -0.00081 -0.00380 0.11046 0.14881 146 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00080 147 2S 0.00002 0.00000 -0.00017 -0.00082 -0.00377 146 147 146 15 H 1S 0.21683 147 2S 0.10983 0.14703 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71055 3 2PX 0.75441 4 2PY 0.76083 5 2PZ 0.56413 6 3S 0.52110 7 3PX 0.21434 8 3PY 0.18356 9 3PZ 0.42689 10 4XX 0.01113 11 4YY 0.00197 12 4ZZ -0.02434 13 4XY 0.01306 14 4XZ 0.00266 15 4YZ 0.00504 16 2 C 1S 1.99191 17 2S 0.71444 18 2PX 0.76490 19 2PY 0.75528 20 2PZ 0.54821 21 3S 0.51692 22 3PX 0.17397 23 3PY 0.22736 24 3PZ 0.41447 25 4XX 0.00053 26 4YY 0.01446 27 4ZZ -0.02435 28 4XY 0.01080 29 4XZ 0.00614 30 4YZ 0.00202 31 3 C 1S 1.99189 32 2S 0.71060 33 2PX 0.75554 34 2PY 0.75866 35 2PZ 0.56480 36 3S 0.52027 37 3PX 0.20056 38 3PY 0.19647 39 3PZ 0.42747 40 4XX 0.00805 41 4YY 0.00373 42 4ZZ -0.02434 43 4XY 0.01429 44 4XZ 0.00328 45 4YZ 0.00444 46 4 C 1S 1.99192 47 2S 0.71317 48 2PX 0.75998 49 2PY 0.76728 50 2PZ 0.54711 51 3S 0.52969 52 3PX 0.24914 53 3PY 0.18109 54 3PZ 0.40985 55 4XX 0.01085 56 4YY 0.00205 57 4ZZ -0.02450 58 4XY 0.01345 59 4XZ 0.00274 60 4YZ 0.00562 61 5 C 1S 1.99189 62 2S 0.71106 63 2PX 0.77666 64 2PY 0.72574 65 2PZ 0.59893 66 3S 0.49382 67 3PX 0.06416 68 3PY 0.13793 69 3PZ 0.42527 70 4XX 0.00246 71 4YY 0.00520 72 4ZZ -0.02319 73 4XY 0.01119 74 4XZ 0.00634 75 4YZ 0.00321 76 6 C 1S 1.99192 77 2S 0.71412 78 2PX 0.76011 79 2PY 0.77119 80 2PZ 0.54327 81 3S 0.53345 82 3PX 0.24939 83 3PY 0.17899 84 3PZ 0.40170 85 4XX 0.00737 86 4YY 0.00432 87 4ZZ -0.02441 88 4XY 0.01440 89 4XZ 0.00346 90 4YZ 0.00491 91 7 H 1S 0.52728 92 2S 0.30717 93 8 C 1S 1.99207 94 2S 0.73296 95 2PX 0.66751 96 2PY 0.76004 97 2PZ 0.50337 98 3S 0.27232 99 3PX 0.00716 100 3PY 0.16456 101 3PZ 0.28868 102 4XX 0.02373 103 4YY 0.01475 104 4ZZ -0.02976 105 4XY 0.03260 106 4XZ 0.02292 107 4YZ 0.01088 108 9 O 1S 1.99228 109 2S 0.90595 110 2PX 0.95964 111 2PY 0.88955 112 2PZ 1.08188 113 3S 0.97123 114 3PX 0.54305 115 3PY 0.48469 116 3PZ 0.72714 117 4XX 0.00285 118 4YY 0.02768 119 4ZZ -0.01204 120 4XY 0.00420 121 4XZ 0.00494 122 4YZ 0.00031 123 10 H 1S 0.46332 124 2S 0.12492 125 11 O 1S 1.99240 126 2S 0.90247 127 2PX 0.98904 128 2PY 1.02942 129 2PZ 0.85867 130 3S 1.03775 131 3PX 0.52659 132 3PY 0.57598 133 3PZ 0.56872 134 4XX -0.00585 135 4YY -0.00965 136 4ZZ -0.01063 137 4XY 0.00873 138 4XZ 0.00655 139 4YZ 0.00400 140 12 H 1S 0.52954 141 2S 0.30917 142 13 H 1S 0.53257 143 2S 0.32900 144 14 H 1S 0.53285 145 2S 0.32830 146 15 H 1S 0.53242 147 2S 0.32785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905692 0.537776 -0.025955 -0.041254 -0.019536 0.492198 2 C 0.537776 4.851857 0.543225 -0.033681 -0.035673 -0.030535 3 C -0.025955 0.543225 4.887794 0.504410 -0.013500 -0.042562 4 C -0.041254 -0.033681 0.504410 5.009230 0.498402 -0.075878 5 C -0.019536 -0.035673 -0.013500 0.498402 4.922391 0.517337 6 C 0.492198 -0.030535 -0.042562 -0.075878 0.517337 5.005292 7 H -0.042948 0.004361 0.000238 0.005675 -0.040445 0.356406 8 C 0.007585 0.000215 0.004850 -0.035614 0.298279 -0.045004 9 O -0.000056 -0.000001 0.000306 0.000392 -0.089342 0.004531 10 H 0.000002 0.000001 0.000010 -0.000503 0.011230 -0.000278 11 O 0.000850 -0.000010 -0.000064 0.004067 -0.091220 0.001047 12 H 0.000246 0.004483 -0.044919 0.357482 -0.034699 0.005553 13 H 0.004489 -0.042618 0.359828 -0.038772 0.003389 0.000795 14 H -0.042472 0.360483 -0.042416 0.004650 0.000618 0.004535 15 H 0.360592 -0.042835 0.004457 0.000828 0.003442 -0.039250 7 8 9 10 11 12 1 C -0.042948 0.007585 -0.000056 0.000002 0.000850 0.000246 2 C 0.004361 0.000215 -0.000001 0.000001 -0.000010 0.004483 3 C 0.000238 0.004850 0.000306 0.000010 -0.000064 -0.044919 4 C 0.005675 -0.035614 0.000392 -0.000503 0.004067 0.357482 5 C -0.040445 0.298279 -0.089342 0.011230 -0.091220 -0.034699 6 C 0.356406 -0.045004 0.004531 -0.000278 0.001047 0.005553 7 H 0.553033 -0.010011 0.000317 -0.000031 0.012907 -0.000159 8 C -0.010011 4.417480 0.275886 -0.008946 0.570229 -0.010856 9 O 0.000317 0.275886 8.258471 0.219559 -0.095437 0.008733 10 H -0.000031 -0.008946 0.219559 0.356067 0.011410 -0.000274 11 O 0.012907 0.570229 -0.095437 0.011410 8.060332 0.000093 12 H -0.000159 -0.010856 0.008733 -0.000274 0.000093 0.558248 13 H 0.000017 -0.000137 -0.000002 0.000000 0.000000 -0.005080 14 H -0.000154 0.000008 0.000000 0.000000 0.000000 -0.000159 15 H -0.004753 -0.000170 0.000000 0.000000 0.000000 0.000016 13 14 15 1 C 0.004489 -0.042472 0.360592 2 C -0.042618 0.360483 -0.042835 3 C 0.359828 -0.042416 0.004457 4 C -0.038772 0.004650 0.000828 5 C 0.003389 0.000618 0.003442 6 C 0.000795 0.004535 -0.039250 7 H 0.000017 -0.000154 -0.004753 8 C -0.000137 0.000008 -0.000170 9 O -0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 12 H -0.005080 -0.000159 0.000016 13 H 0.585271 -0.005442 -0.000173 14 H -0.005442 0.586899 -0.005398 15 H -0.000173 -0.005398 0.583513 Mulliken charges: 1 1 C -0.137210 2 C -0.117046 3 C -0.135703 4 C -0.159435 5 C 0.069328 6 C -0.154188 7 H 0.165547 8 C 0.536207 9 O -0.583357 10 H 0.411757 11 O -0.474204 12 H 0.161291 13 H 0.138435 14 H 0.138848 15 H 0.139731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002522 2 C 0.021802 3 C 0.002732 4 C 0.001855 5 C 0.069328 6 C 0.011359 8 C 0.536207 9 O -0.171600 11 O -0.474204 Electronic spatial extent (au): = 1178.2444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1714 Y= -1.5185 Z= 0.0000 Tot= 1.9178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2034 YY= -44.6818 ZZ= -53.0228 XY= -5.7681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4326 YY= 3.9542 ZZ= -4.3868 XY= -5.7681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0591 YYY= 16.9841 ZZZ= 0.0000 XYY= -21.8678 XXY= -1.9346 XXZ= 0.0000 XZZ= -1.1948 YZZ= 11.5054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.8794 YYYY= -905.1868 ZZZZ= -50.3864 XXXY= 33.8547 XXXZ= 0.0000 YYYX= -40.7163 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -223.6200 XXZZ= -79.6584 YYZZ= -190.3317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.8809 N-N= 4.042770499859D+02 E-N=-1.789515588645D+03 KE= 4.169330751186D+02 Symmetry A' KE= 4.022001615144D+02 Symmetry A" KE= 1.473291360417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196154 29.024891 2 O -19.136844 29.025663 3 O -10.321186 15.887442 4 O -10.208523 15.879328 5 O -10.204793 15.879292 6 O -10.203379 15.879734 7 O -10.201044 15.877419 8 O -10.200700 15.882176 9 O -10.200063 15.884235 10 O -1.103908 2.486430 11 O -1.011808 2.832167 12 O -0.865226 1.506423 13 O -0.771109 1.640207 14 O -0.755207 1.611659 15 O -0.661985 1.737281 16 O -0.616402 1.484558 17 O -0.587201 1.683662 18 O -0.533858 1.233633 19 O -0.493003 1.819746 20 O -0.474213 2.003597 21 O -0.455990 1.436064 22 O -0.446649 1.585232 23 O -0.442724 1.620770 24 O -0.430910 1.237074 25 O -0.399978 2.113893 26 O -0.370942 1.068519 27 O -0.364256 1.565610 28 O -0.351737 1.440970 29 O -0.318410 2.322677 30 O -0.276780 2.426155 31 O -0.262479 1.227573 32 O -0.260370 1.162456 33 V -0.048001 1.639555 34 V -0.009154 1.363017 35 V 0.057994 1.919988 36 V 0.074117 1.276749 37 V 0.095712 1.035275 38 V 0.139793 0.989184 39 V 0.155515 1.144924 40 V 0.169337 1.839008 41 V 0.180315 1.169719 42 V 0.187649 1.308978 43 V 0.241961 2.614195 44 V 0.269169 2.083446 45 V 0.289080 1.711187 46 V 0.298181 1.591175 47 V 0.300860 1.673156 48 V 0.366135 1.649580 49 V 0.372596 2.212717 50 V 0.478199 1.997268 51 V 0.504202 1.981294 52 V 0.528681 2.545751 53 V 0.542585 2.006672 54 V 0.544167 2.053065 55 V 0.558533 2.212295 56 V 0.583037 2.193008 57 V 0.588416 2.041589 58 V 0.588789 2.231492 59 V 0.601995 2.088022 60 V 0.610715 2.008497 61 V 0.625315 2.047981 62 V 0.633546 2.124499 63 V 0.651385 2.228412 64 V 0.678704 3.135239 65 V 0.698297 2.218004 66 V 0.747531 2.577015 67 V 0.763642 2.262611 68 V 0.795444 2.745937 69 V 0.817221 2.735092 70 V 0.825805 2.938356 71 V 0.832930 2.697056 72 V 0.846539 2.511819 73 V 0.872864 2.343462 74 V 0.893515 2.816527 75 V 0.919623 2.765547 76 V 0.927497 3.462944 77 V 0.933868 2.735124 78 V 0.968792 2.615392 79 V 0.996954 2.449525 80 V 1.040496 3.370310 81 V 1.047262 2.429038 82 V 1.079644 2.466953 83 V 1.095026 2.441219 84 V 1.147248 2.556555 85 V 1.173337 2.501125 86 V 1.242150 2.394470 87 V 1.258945 2.880259 88 V 1.298525 2.437406 89 V 1.303473 2.879853 90 V 1.333542 2.828261 91 V 1.399944 2.596068 92 V 1.421913 2.594575 93 V 1.437532 2.621509 94 V 1.451380 2.649995 95 V 1.475381 2.678328 96 V 1.481470 2.672487 97 V 1.500036 2.690364 98 V 1.519412 2.681825 99 V 1.675353 3.150124 100 V 1.691183 2.786539 101 V 1.763074 3.001647 102 V 1.767272 3.066708 103 V 1.777078 2.863188 104 V 1.828491 3.247653 105 V 1.861893 3.457377 106 V 1.883338 3.120162 107 V 1.895003 3.081448 108 V 1.902735 3.327700 109 V 1.930900 3.368675 110 V 1.971405 3.502408 111 V 2.011379 3.483063 112 V 2.047770 3.627356 113 V 2.069030 3.491910 114 V 2.135652 3.341535 115 V 2.140003 3.374703 116 V 2.141615 3.591513 117 V 2.151599 3.544574 118 V 2.262599 3.500628 119 V 2.280244 3.532882 120 V 2.297872 3.556772 121 V 2.306973 3.695928 122 V 2.385825 3.935179 123 V 2.473590 3.734937 124 V 2.480017 4.237782 125 V 2.586766 4.172507 126 V 2.602460 4.277682 127 V 2.604528 3.869849 128 V 2.653220 4.335778 129 V 2.690439 3.970416 130 V 2.715194 4.556147 131 V 2.736150 4.555969 132 V 2.749426 4.500807 133 V 2.821175 4.615089 134 V 2.879154 4.694635 135 V 2.972163 5.007934 136 V 3.087394 4.809484 137 V 3.159596 5.123039 138 V 3.421519 5.299324 139 V 3.859391 10.418787 140 V 4.071306 10.214957 141 V 4.095787 10.273328 142 V 4.105094 10.201593 143 V 4.220311 10.401728 144 V 4.307392 10.293027 145 V 4.372419 10.637565 146 V 4.475884 10.994176 147 V 4.706501 10.449259 Total kinetic energy from orbitals= 4.169330751186D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113996/Gau-9089.EIn" output file "/scratch/webmo-13362/113996/Gau-9089.EOu" message file "/scratch/webmo-13362/113996/Gau-9089.EMs" fchk file "/scratch/webmo-13362/113996/Gau-9089.EFC" mat. el file "/scratch/webmo-13362/113996/Gau-9089.EUF" Writing Wrt12E file "/scratch/webmo-13362/113996/Gau-9089.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 10878 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 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: C7H6O2 benzoic acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20015 2 C 1 s Val( 2s) 0.96622 -0.09979 3 C 1 s Ryd( 3s) 0.00047 1.23256 4 C 1 s Ryd( 4s) 0.00007 4.03965 5 C 1 px Val( 2p) 1.17781 -0.04643 6 C 1 px Ryd( 3p) 0.00491 1.04363 7 C 1 py Val( 2p) 1.08447 -0.01161 8 C 1 py Ryd( 3p) 0.00401 0.75870 9 C 1 pz Val( 2p) 0.99818 -0.10980 10 C 1 pz Ryd( 3p) 0.00064 0.61519 11 C 1 dxy Ryd( 3d) 0.00094 2.35888 12 C 1 dxz Ryd( 3d) 0.00038 1.81416 13 C 1 dyz Ryd( 3d) 0.00048 1.91521 14 C 1 dx2y2 Ryd( 3d) 0.00091 2.36737 15 C 1 dz2 Ryd( 3d) 0.00074 2.24299 16 C 2 s Cor( 1s) 2.00000 -10.20474 17 C 2 s Val( 2s) 0.97068 -0.10529 18 C 2 s Ryd( 3s) 0.00042 1.22026 19 C 2 s Ryd( 4s) 0.00006 4.04392 20 C 2 px Val( 2p) 1.06317 -0.00632 21 C 2 px Ryd( 3p) 0.00350 0.69138 22 C 2 py Val( 2p) 1.19871 -0.05553 23 C 2 py Ryd( 3p) 0.00519 1.09851 24 C 2 pz Val( 2p) 0.96791 -0.11098 25 C 2 pz Ryd( 3p) 0.00062 0.61401 26 C 2 dxy Ryd( 3d) 0.00080 2.36880 27 C 2 dxz Ryd( 3d) 0.00054 1.93107 28 C 2 dyz Ryd( 3d) 0.00035 1.78614 29 C 2 dx2y2 Ryd( 3d) 0.00107 2.34268 30 C 2 dz2 Ryd( 3d) 0.00074 2.22919 31 C 3 s Cor( 1s) 2.00000 -10.20073 32 C 3 s Val( 2s) 0.96576 -0.10049 33 C 3 s Ryd( 3s) 0.00050 1.22614 34 C 3 s Ryd( 4s) 0.00006 4.04574 35 C 3 px Val( 2p) 1.15395 -0.03889 36 C 3 px Ryd( 3p) 0.00469 0.97367 37 C 3 py Val( 2p) 1.10731 -0.02080 38 C 3 py Ryd( 3p) 0.00431 0.83156 39 C 3 pz Val( 2p) 0.99957 -0.11047 40 C 3 pz Ryd( 3p) 0.00067 0.61432 41 C 3 dxy Ryd( 3d) 0.00103 2.34821 42 C 3 dxz Ryd( 3d) 0.00040 1.83916 43 C 3 dyz Ryd( 3d) 0.00045 1.88822 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.37498 45 C 3 dz2 Ryd( 3d) 0.00074 2.24063 46 C 4 s Cor( 1s) 2.00000 -10.20334 47 C 4 s Val( 2s) 0.95967 -0.09220 48 C 4 s Ryd( 3s) 0.00046 1.31943 49 C 4 s Ryd( 4s) 0.00006 3.98757 50 C 4 px Val( 2p) 1.17860 -0.04482 51 C 4 px Ryd( 3p) 0.00483 1.04844 52 C 4 py Val( 2p) 1.08678 -0.01425 53 C 4 py Ryd( 3p) 0.00351 0.83714 54 C 4 pz Val( 2p) 0.95668 -0.10948 55 C 4 pz Ryd( 3p) 0.00062 0.61916 56 C 4 dxy Ryd( 3d) 0.00098 2.36268 57 C 4 dxz Ryd( 3d) 0.00036 1.82360 58 C 4 dyz Ryd( 3d) 0.00052 1.90705 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.40308 60 C 4 dz2 Ryd( 3d) 0.00073 2.25572 61 C 5 s Cor( 1s) 2.00000 -10.20848 62 C 5 s Val( 2s) 0.91430 -0.08232 63 C 5 s Ryd( 3s) 0.00078 1.08331 64 C 5 s Ryd( 4s) 0.00007 4.23423 65 C 5 px Val( 2p) 1.11077 -0.02468 66 C 5 px Ryd( 3p) 0.00546 1.06645 67 C 5 py Val( 2p) 1.08988 -0.04817 68 C 5 py Ryd( 3p) 0.00497 1.26726 69 C 5 pz Val( 2p) 1.05394 -0.11340 70 C 5 pz Ryd( 3p) 0.00054 0.69420 71 C 5 dxy Ryd( 3d) 0.00067 2.49241 72 C 5 dxz Ryd( 3d) 0.00061 1.93068 73 C 5 dyz Ryd( 3d) 0.00027 1.88652 74 C 5 dx2y2 Ryd( 3d) 0.00103 2.45647 75 C 5 dz2 Ryd( 3d) 0.00052 2.30744 76 C 6 s Cor( 1s) 2.00000 -10.20095 77 C 6 s Val( 2s) 0.96085 -0.09004 78 C 6 s Ryd( 3s) 0.00053 1.24796 79 C 6 s Ryd( 4s) 0.00007 4.05740 80 C 6 px Val( 2p) 1.15003 -0.03377 81 C 6 px Ryd( 3p) 0.00464 0.96044 82 C 6 py Val( 2p) 1.11482 -0.02024 83 C 6 py Ryd( 3p) 0.00450 0.93034 84 C 6 pz Val( 2p) 0.94588 -0.10679 85 C 6 pz Ryd( 3p) 0.00053 0.62009 86 C 6 dxy Ryd( 3d) 0.00104 2.36321 87 C 6 dxz Ryd( 3d) 0.00038 1.84910 88 C 6 dyz Ryd( 3d) 0.00050 1.88449 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.40083 90 C 6 dz2 Ryd( 3d) 0.00073 2.25545 91 H 7 s Val( 1s) 0.73610 0.11754 92 H 7 s Ryd( 2s) 0.00140 0.61024 93 C 8 s Cor( 1s) 2.00000 -10.32116 94 C 8 s Val( 2s) 0.77474 -0.09684 95 C 8 s Ryd( 3s) 0.00366 1.54223 96 C 8 s Ryd( 4s) 0.00045 3.09226 97 C 8 px Val( 2p) 0.68693 0.03892 98 C 8 px Ryd( 3p) 0.01737 0.82924 99 C 8 py Val( 2p) 0.89935 -0.00017 100 C 8 py Ryd( 3p) 0.00978 0.71339 101 C 8 pz Val( 2p) 0.77843 -0.12624 102 C 8 pz Ryd( 3p) 0.00086 0.58001 103 C 8 dxy Ryd( 3d) 0.00240 2.50000 104 C 8 dxz Ryd( 3d) 0.00270 2.08818 105 C 8 dyz Ryd( 3d) 0.00127 1.97034 106 C 8 dx2y2 Ryd( 3d) 0.00422 2.58247 107 C 8 dz2 Ryd( 3d) 0.00044 2.34173 108 O 9 s Cor( 1s) 2.00000 -19.19612 109 O 9 s Val( 2s) 1.69127 -0.76456 110 O 9 s Ryd( 3s) 0.00085 1.94792 111 O 9 s Ryd( 4s) 0.00010 3.74271 112 O 9 px Val( 2p) 1.64044 -0.33283 113 O 9 px Ryd( 3p) 0.00148 1.09138 114 O 9 py Val( 2p) 1.54630 -0.32243 115 O 9 py Ryd( 3p) 0.00084 1.30857 116 O 9 pz Val( 2p) 1.82247 -0.32963 117 O 9 pz Ryd( 3p) 0.00069 0.94987 118 O 9 dxy Ryd( 3d) 0.00207 2.14383 119 O 9 dxz Ryd( 3d) 0.00228 1.89829 120 O 9 dyz Ryd( 3d) 0.00033 1.72202 121 O 9 dx2y2 Ryd( 3d) 0.00305 2.39603 122 O 9 dz2 Ryd( 3d) 0.00181 2.13591 123 H 10 s Val( 1s) 0.49495 0.11784 124 H 10 s Ryd( 2s) 0.00332 0.64734 125 O 11 s Cor( 1s) 2.00000 -19.13668 126 O 11 s Val( 2s) 1.70547 -0.66644 127 O 11 s Ryd( 3s) 0.00030 2.01144 128 O 11 s Ryd( 4s) 0.00006 3.65698 129 O 11 px Val( 2p) 1.68429 -0.26928 130 O 11 px Ryd( 3p) 0.00101 1.26774 131 O 11 py Val( 2p) 1.73949 -0.26373 132 O 11 py Ryd( 3p) 0.00091 1.27043 133 O 11 pz Val( 2p) 1.45516 -0.24330 134 O 11 pz Ryd( 3p) 0.00055 1.03017 135 O 11 dxy Ryd( 3d) 0.00413 2.42464 136 O 11 dxz Ryd( 3d) 0.00262 1.93084 137 O 11 dyz Ryd( 3d) 0.00163 1.88701 138 O 11 dx2y2 Ryd( 3d) 0.00404 2.14578 139 O 11 dz2 Ryd( 3d) 0.00124 2.06110 140 H 12 s Val( 1s) 0.74056 0.11103 141 H 12 s Ryd( 2s) 0.00090 0.60924 142 H 13 s Val( 1s) 0.75456 0.09981 143 H 13 s Ryd( 2s) 0.00077 0.57547 144 H 14 s Val( 1s) 0.75640 0.09667 145 H 14 s Ryd( 2s) 0.00076 0.57535 146 H 15 s Val( 1s) 0.75413 0.10086 147 H 15 s Ryd( 2s) 0.00076 0.57658 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24022 2.00000 4.22667 0.01355 6.24022 C 2 -0.21378 2.00000 4.20048 0.01330 6.21378 C 3 -0.24025 2.00000 4.22658 0.01367 6.24025 C 4 -0.19462 2.00000 4.18173 0.01290 6.19462 C 5 -0.18379 2.00000 4.16889 0.01490 6.18379 C 6 -0.18525 2.00000 4.17157 0.01368 6.18525 H 7 0.26250 0.00000 0.73610 0.00140 0.73750 C 8 0.81740 2.00000 3.13945 0.04315 5.18260 O 9 -0.71399 2.00000 6.70048 0.01351 8.71399 H 10 0.50173 0.00000 0.49495 0.00332 0.49827 O 11 -0.60089 2.00000 6.58441 0.01649 8.60089 H 12 0.25854 0.00000 0.74056 0.00090 0.74146 H 13 0.24467 0.00000 0.75456 0.00077 0.75533 H 14 0.24284 0.00000 0.75640 0.00076 0.75716 H 15 0.24511 0.00000 0.75413 0.00076 0.75489 ==================================================================== * Total * 0.00000 17.99998 45.83696 0.16306 64.00000 Natural Population --------------------------------------------------------- Core 17.99998 ( 99.9999% of 18) Valence 45.83696 ( 99.6456% of 46) Natural Minimal Basis 63.83694 ( 99.7452% of 64) Natural Rydberg Basis 0.16306 ( 0.2548% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.22)3p( 0.01) C 5 [core]2s( 0.91)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.21)3p( 0.01) H 7 1s( 0.74) C 8 [core]2s( 0.77)2p( 2.36)3p( 0.03)3d( 0.01) O 9 [core]2s( 1.69)2p( 5.01)3d( 0.01) H 10 1s( 0.49) O 11 [core]2s( 1.71)2p( 4.88)3d( 0.01) H 12 1s( 0.74) H 13 1s( 0.75) H 14 1s( 0.76) H 15 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 58.30677 5.69323 9 15 0 8 7 7 2 2 1.88 59.12632 4.87368 9 16 0 7 6 6 3 2 1.84 59.88080 4.11920 9 17 0 6 4 4 4 2 1.82 60.40627 3.59373 9 16 0 7 3 4 5 2 1.65 61.05913 2.94087 9 17 0 6 2 4 6 2 1.64 61.71023 2.28977 9 18 0 5 1 4 7 2 1.63 62.28814 1.71186 9 19 0 4 0 4 8 2 1.53 62.28814 1.71186 9 19 0 4 0 4 9 2 1.51 62.28814 1.71186 9 19 0 4 0 4 10 2 1.50 61.80193 2.19807 9 18 0 5 0 6 11 2 1.47 61.80193 2.19807 9 18 0 5 0 6 12 2 1.45 61.27719 2.72281 9 17 0 6 0 6 13 2 1.41 61.27719 2.72281 9 17 0 6 0 6 14 2 1.40 60.69084 3.30916 9 16 0 7 0 6 15 2 1.63 62.28814 1.71186 9 19 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99998 (100.000% of 18) Valence Lewis 44.28815 ( 96.279% of 46) ================== ============================= Total Lewis 62.28814 ( 97.325% of 64) ----------------------------------------------------- Valence non-Lewis 1.60778 ( 2.512% of 64) Rydberg non-Lewis 0.10408 ( 0.163% of 64) ================== ============================= Total non-Lewis 1.71186 ( 2.675% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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 2. (2.00000) CR ( 1) C 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 3. (2.00000) CR ( 1) C 3 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 4. (2.00000) CR ( 1) C 4 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 5. (2.00000) CR ( 1) C 5 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 6. (2.00000) CR ( 1) C 6 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 7. (2.00000) CR ( 1) C 8 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 8. (2.00000) CR ( 1) O 9 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 9. (2.00000) CR ( 1) O 11 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 10. (1.97686) LP ( 1) O 9 s( 45.32%)p 1.20( 54.60%)d 0.00( 0.08%) 0.0000 0.6732 0.0029 0.0020 -0.6467 0.0044 -0.3575 0.0048 0.0000 0.0000 -0.0218 0.0000 0.0000 -0.0148 0.0090 11. (1.82511) LP ( 2) O 9 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0080 0.0000 0.0349 0.0127 0.0000 0.0000 12. (1.97681) LP ( 1) O 11 s( 58.90%)p 0.70( 41.05%)d 0.00( 0.05%) 0.0000 0.7675 0.0049 0.0004 0.4993 -0.0010 0.4015 0.0010 0.0000 0.0000 -0.0186 0.0000 0.0000 -0.0045 0.0116 13. (1.84431) LP ( 2) O 11 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0022 0.0008 0.6259 0.0066 -0.7784 -0.0085 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0452 0.0007 14. (1.98167) BD ( 1) C 1- C 2 ( 49.96%) 0.7068* C 1 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5937 -0.0090 0.0008 -0.6391 0.0061 -0.4868 -0.0373 0.0000 0.0000 0.0179 0.0000 0.0000 0.0080 -0.0156 ( 50.04%) 0.7074* C 2 s( 35.44%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 0.5953 -0.0079 0.0010 0.6654 0.0310 0.4482 -0.0185 0.0000 0.0000 0.0192 0.0000 0.0000 0.0048 -0.0158 15. (1.98040) BD ( 1) C 1- C 6 ( 49.84%) 0.7060* C 1 s( 35.47%)p 1.82( 64.47%)d 0.00( 0.06%) 0.0000 0.5955 -0.0071 0.0013 -0.0568 0.0325 0.8001 0.0167 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0190 -0.0160 ( 50.16%) 0.7082* C 6 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.06%) 0.0000 0.5982 -0.0114 0.0000 0.1014 0.0368 -0.7935 -0.0108 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0194 -0.0155 16. (1.64990) BD ( 2) C 1- C 6 ( 51.94%) 0.7207* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0156 0.0000 -0.0133 0.0161 0.0000 0.0000 ( 48.06%) 0.6933* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0090 0.0000 -0.0095 -0.0201 0.0000 0.0000 17. (1.98352) BD ( 1) C 1- H 15 ( 62.37%) 0.7897* C 1 s( 29.19%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0000 0.5401 0.0132 -0.0017 0.7659 -0.0107 -0.3473 0.0058 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0147 -0.0158 ( 37.63%) 0.6134* H 15 s(100.00%) 1.0000 0.0012 18. (1.98164) BD ( 1) C 2- C 3 ( 50.01%) 0.7072* C 2 s( 35.45%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 0.5953 -0.0077 0.0011 -0.7403 -0.0264 0.3091 -0.0244 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0118 -0.0158 ( 49.99%) 0.7070* C 3 s( 35.33%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0087 0.0010 0.7220 0.0014 -0.3511 -0.0384 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0142 -0.0157 19. (1.64564) BD ( 2) C 2- C 3 ( 48.80%) 0.6986* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0147 0.0000 -0.0121 0.0175 0.0000 0.0000 ( 51.20%) 0.7155* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 0.0202 0.0039 0.0000 0.0000 20. (1.98400) BD ( 1) C 2- H 14 ( 62.25%) 0.7890* C 2 s( 29.03%)p 2.44( 70.90%)d 0.00( 0.08%) 0.0000 0.5386 0.0128 -0.0018 0.0829 -0.0012 -0.8378 0.0114 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0222 -0.0159 ( 37.75%) 0.6144* H 14 s(100.00%) 1.0000 0.0011 21. (1.98019) BD ( 1) C 3- C 4 ( 49.77%) 0.7055* C 3 s( 35.44%)p 1.82( 64.50%)d 0.00( 0.07%) 0.0000 0.5953 -0.0076 0.0012 -0.1024 -0.0356 0.7957 0.0111 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0197 -0.0161 ( 50.23%) 0.7087* C 4 s( 35.76%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0106 -0.0003 0.0614 -0.0334 -0.7979 -0.0170 0.0000 0.0000 -0.0062 0.0000 0.0000 -0.0181 -0.0155 22. (1.98345) BD ( 1) C 3- H 13 ( 62.34%) 0.7896* C 3 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 0.5398 0.0134 -0.0017 -0.6828 0.0103 -0.4913 0.0078 0.0000 0.0000 0.0211 0.0000 0.0000 0.0072 -0.0158 ( 37.66%) 0.6137* H 13 s(100.00%) 1.0000 0.0012 23. (1.97670) BD ( 1) C 4- C 5 ( 48.65%) 0.6975* C 4 s( 34.80%)p 1.87( 65.14%)d 0.00( 0.07%) 0.0000 0.5899 -0.0059 0.0026 0.6400 -0.0070 0.4912 0.0211 0.0000 0.0000 0.0187 0.0000 0.0000 0.0073 -0.0161 ( 51.35%) 0.7166* C 5 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.05%) 0.0000 0.5952 -0.0064 -0.0012 -0.6680 -0.0141 -0.4458 0.0093 0.0000 0.0000 0.0150 0.0000 0.0000 0.0067 -0.0136 24. (1.63932) BD ( 2) C 4- C 5 ( 46.18%) 0.6795* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0044 0.0000 0.0212 0.0018 0.0000 0.0000 ( 53.82%) 0.7336* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0035 0.0000 -0.0090 -0.0083 0.0000 0.0000 25. (1.98223) BD ( 1) C 4- H 12 ( 63.05%) 0.7940* C 4 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 0.5417 0.0130 -0.0017 -0.7650 0.0082 0.3468 -0.0083 0.0000 0.0000 -0.0170 0.0000 0.0000 0.0141 -0.0157 ( 36.95%) 0.6079* H 12 s(100.00%) 1.0000 0.0017 26. (1.97435) BD ( 1) C 5- C 6 ( 51.40%) 0.7170* C 5 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.05%) 0.0000 0.5890 -0.0054 -0.0013 0.7403 0.0117 -0.3229 0.0097 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0118 -0.0138 ( 48.60%) 0.6971* C 6 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0000 0.5887 -0.0055 0.0029 -0.7275 0.0029 0.3507 0.0222 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0144 -0.0162 27. (1.97671) BD ( 1) C 5- C 8 ( 52.34%) 0.7235* C 5 s( 29.83%)p 2.35( 70.11%)d 0.00( 0.06%) 0.0000 0.5461 0.0069 0.0025 -0.0704 0.0002 0.8343 -0.0115 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0203 -0.0137 ( 47.66%) 0.6904* C 8 s( 39.41%)p 1.54( 60.53%)d 0.00( 0.06%) 0.0000 0.6271 0.0285 -0.0073 0.0593 -0.0023 -0.7755 0.0177 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0235 -0.0054 28. (1.98175) BD ( 1) C 6- H 7 ( 63.31%) 0.7957* C 6 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 0.5427 0.0133 -0.0022 0.6775 -0.0081 0.4954 -0.0103 0.0000 0.0000 0.0212 0.0000 0.0000 0.0056 -0.0155 ( 36.69%) 0.6057* H 7 s(100.00%) 1.0000 0.0028 29. (1.99559) BD ( 1) C 8- O 9 ( 31.24%) 0.5590* C 8 s( 26.61%)p 2.75( 73.16%)d 0.01( 0.23%) 0.0000 0.5157 -0.0093 0.0094 -0.7765 -0.0316 0.3567 0.0187 0.0000 0.0000 -0.0294 0.0000 0.0000 0.0331 -0.0188 ( 68.76%) 0.8292* O 9 s( 33.88%)p 1.95( 65.96%)d 0.00( 0.16%) 0.0000 0.5820 0.0018 0.0025 0.7614 0.0018 -0.2826 -0.0037 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0304 -0.0234 30. (1.99672) BD ( 1) C 8- O 11 ( 34.31%) 0.5857* C 8 s( 33.88%)p 1.95( 65.96%)d 0.00( 0.16%) 0.0000 0.5812 -0.0315 0.0054 0.6226 0.0444 0.5174 0.0486 0.0000 0.0000 0.0367 0.0000 0.0000 0.0054 -0.0145 ( 65.69%) 0.8105* O 11 s( 41.06%)p 1.43( 58.61%)d 0.01( 0.33%) 0.0000 0.6407 -0.0094 -0.0005 -0.5965 0.0103 -0.4797 0.0053 0.0000 0.0000 0.0493 0.0000 0.0000 0.0122 -0.0270 31. (1.98415) BD ( 2) C 8- O 11 ( 30.33%) 0.5507* C 8 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0303 0.0000 0.0412 0.0311 0.0000 0.0000 ( 69.67%) 0.8347* O 11 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0101 0.0000 -0.0428 -0.0332 0.0000 0.0000 32. (1.98712) BD ( 1) O 9- H 10 ( 75.64%) 0.8697* O 9 s( 20.76%)p 3.81( 79.04%)d 0.01( 0.20%) 0.0000 0.4554 -0.0119 -0.0059 -0.0176 -0.0281 0.8883 0.0150 0.0000 0.0000 0.0244 0.0000 0.0000 -0.0293 -0.0240 ( 24.36%) 0.4936* H 10 s(100.00%) 0.9999 -0.0117 ---------------- non-Lewis ---------------------------------------------------- 33. (0.01519) BD*( 1) C 1- C 2 ( 50.04%) 0.7074* C 1 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 -0.5937 0.0090 -0.0008 0.6391 -0.0061 0.4868 0.0373 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0080 0.0156 ( 49.96%) -0.7068* C 2 s( 35.44%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 -0.5953 0.0079 -0.0010 -0.6654 -0.0310 -0.4482 0.0185 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0048 0.0158 34. (0.01392) BD*( 1) C 1- C 6 ( 50.16%) 0.7082* C 1 s( 35.47%)p 1.82( 64.47%)d 0.00( 0.06%) 0.0000 -0.5955 0.0071 -0.0013 0.0568 -0.0325 -0.8001 -0.0167 0.0000 0.0000 0.0057 0.0000 0.0000 0.0190 0.0160 ( 49.84%) -0.7060* C 6 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.06%) 0.0000 -0.5982 0.0114 0.0000 -0.1014 -0.0368 0.7935 0.0108 0.0000 0.0000 0.0015 0.0000 0.0000 0.0194 0.0155 35. (0.29501) BD*( 2) C 1- C 6 ( 48.06%) 0.6933* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0156 0.0000 0.0133 -0.0161 0.0000 0.0000 ( 51.94%) -0.7207* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0090 0.0000 0.0095 0.0201 0.0000 0.0000 36. (0.01236) BD*( 1) C 1- H 15 ( 37.63%) 0.6134* C 1 s( 29.19%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0000 -0.5401 -0.0132 0.0017 -0.7659 0.0107 0.3473 -0.0058 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0147 0.0158 ( 62.37%) -0.7897* H 15 s(100.00%) -1.0000 -0.0012 37. (0.01506) BD*( 1) C 2- C 3 ( 49.99%) 0.7070* C 2 s( 35.45%)p 1.82( 64.49%)d 0.00( 0.06%) 0.0000 0.5953 -0.0077 0.0011 -0.7403 -0.0264 0.3091 -0.0244 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0118 -0.0158 ( 50.01%) -0.7072* C 3 s( 35.33%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0087 0.0010 0.7220 0.0014 -0.3511 -0.0384 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0142 -0.0157 38. (0.32286) BD*( 2) C 2- C 3 ( 51.20%) 0.7155* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0147 0.0000 -0.0121 0.0175 0.0000 0.0000 ( 48.80%) -0.6986* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 0.0202 0.0039 0.0000 0.0000 39. (0.01208) BD*( 1) C 2- H 14 ( 37.75%) 0.6144* C 2 s( 29.03%)p 2.44( 70.90%)d 0.00( 0.08%) 0.0000 -0.5386 -0.0128 0.0018 -0.0829 0.0012 0.8378 -0.0114 0.0000 0.0000 0.0044 0.0000 0.0000 0.0222 0.0159 ( 62.25%) -0.7890* H 14 s(100.00%) -1.0000 -0.0011 40. (0.01449) BD*( 1) C 3- C 4 ( 50.23%) 0.7087* C 3 s( 35.44%)p 1.82( 64.50%)d 0.00( 0.07%) 0.0000 0.5953 -0.0076 0.0012 -0.1024 -0.0356 0.7957 0.0111 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0197 -0.0161 ( 49.77%) -0.7055* C 4 s( 35.76%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0106 -0.0003 0.0614 -0.0334 -0.7979 -0.0170 0.0000 0.0000 -0.0062 0.0000 0.0000 -0.0181 -0.0155 41. (0.01227) BD*( 1) C 3- H 13 ( 37.66%) 0.6137* C 3 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 -0.5398 -0.0134 0.0017 0.6828 -0.0103 0.4913 -0.0078 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0072 0.0158 ( 62.34%) -0.7896* H 13 s(100.00%) -1.0000 -0.0012 42. (0.02186) BD*( 1) C 4- C 5 ( 51.35%) 0.7166* C 4 s( 34.80%)p 1.87( 65.14%)d 0.00( 0.07%) 0.0000 0.5899 -0.0059 0.0026 0.6400 -0.0070 0.4912 0.0211 0.0000 0.0000 0.0187 0.0000 0.0000 0.0073 -0.0161 ( 48.65%) -0.6975* C 5 s( 35.43%)p 1.82( 64.53%)d 0.00( 0.05%) 0.0000 0.5952 -0.0064 -0.0012 -0.6680 -0.0141 -0.4458 0.0093 0.0000 0.0000 0.0150 0.0000 0.0000 0.0067 -0.0136 43. (0.37150) BD*( 2) C 4- C 5 ( 53.82%) 0.7336* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0044 0.0000 0.0212 0.0018 0.0000 0.0000 ( 46.18%) -0.6795* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0035 0.0000 -0.0090 -0.0083 0.0000 0.0000 44. (0.01282) BD*( 1) C 4- H 12 ( 36.95%) 0.6079* C 4 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 -0.5417 -0.0130 0.0017 0.7650 -0.0082 -0.3468 0.0083 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0141 0.0157 ( 63.05%) -0.7940* H 12 s(100.00%) -1.0000 -0.0017 45. (0.02035) BD*( 1) C 5- C 6 ( 48.60%) 0.6971* C 5 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.05%) 0.0000 -0.5890 0.0054 0.0013 -0.7403 -0.0117 0.3229 -0.0097 0.0000 0.0000 0.0112 0.0000 0.0000 -0.0118 0.0138 ( 51.40%) -0.7170* C 6 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0000 -0.5887 0.0055 -0.0029 0.7275 -0.0029 -0.3507 -0.0222 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0144 0.0162 46. (0.06714) BD*( 1) C 5- C 8 ( 47.66%) 0.6904* C 5 s( 29.83%)p 2.35( 70.11%)d 0.00( 0.06%) 0.0000 -0.5461 -0.0069 -0.0025 0.0704 -0.0002 -0.8343 0.0115 0.0000 0.0000 0.0034 0.0000 0.0000 0.0203 0.0137 ( 52.34%) -0.7235* C 8 s( 39.41%)p 1.54( 60.53%)d 0.00( 0.06%) 0.0000 -0.6271 -0.0285 0.0073 -0.0593 0.0023 0.7755 -0.0177 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0235 0.0054 47. (0.01420) BD*( 1) C 6- H 7 ( 36.69%) 0.6057* C 6 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 -0.5427 -0.0133 0.0022 -0.6775 0.0081 -0.4954 0.0103 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0056 0.0155 ( 63.31%) -0.7957* H 7 s(100.00%) -1.0000 -0.0028 48. (0.09998) BD*( 1) C 8- O 9 ( 68.76%) 0.8292* C 8 s( 26.61%)p 2.75( 73.16%)d 0.01( 0.23%) 0.0000 0.5157 -0.0093 0.0094 -0.7765 -0.0316 0.3567 0.0187 0.0000 0.0000 -0.0294 0.0000 0.0000 0.0331 -0.0188 ( 31.24%) -0.5590* O 9 s( 33.88%)p 1.95( 65.96%)d 0.00( 0.16%) 0.0000 0.5820 0.0018 0.0025 0.7614 0.0018 -0.2826 -0.0037 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0304 -0.0234 49. (0.01844) BD*( 1) C 8- O 11 ( 65.69%) 0.8105* C 8 s( 33.88%)p 1.95( 65.96%)d 0.00( 0.16%) 0.0000 0.5812 -0.0315 0.0054 0.6226 0.0444 0.5174 0.0486 0.0000 0.0000 0.0367 0.0000 0.0000 0.0054 -0.0145 ( 34.31%) -0.5857* O 11 s( 41.06%)p 1.43( 58.61%)d 0.01( 0.33%) 0.0000 0.6407 -0.0094 -0.0005 -0.5965 0.0103 -0.4797 0.0053 0.0000 0.0000 0.0493 0.0000 0.0000 0.0122 -0.0270 50. (0.25403) BD*( 2) C 8- O 11 ( 69.67%) 0.8347* C 8 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0303 0.0000 0.0412 0.0311 0.0000 0.0000 ( 30.33%) -0.5507* O 11 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0101 0.0000 -0.0428 -0.0332 0.0000 0.0000 51. (0.01421) BD*( 1) O 9- H 10 ( 24.36%) 0.4936* O 9 s( 20.76%)p 3.81( 79.04%)d 0.01( 0.20%) 0.0000 -0.4554 0.0119 0.0059 0.0176 0.0281 -0.8883 -0.0150 0.0000 0.0000 -0.0244 0.0000 0.0000 0.0293 0.0240 ( 75.64%) -0.8697* H 10 s(100.00%) -0.9999 0.0117 52. (0.00464) RY ( 1) C 1 s( 0.04%)p99.99( 92.47%)d99.99( 7.49%) 0.0000 0.0173 -0.0042 -0.0107 -0.0292 -0.8796 0.0148 0.3872 0.0000 0.0000 -0.2081 0.0000 0.0000 0.1756 -0.0278 53. (0.00211) RY ( 2) C 1 s( 0.03%)p99.99( 98.47%)d53.41( 1.50%) 0.0000 -0.0013 0.0141 -0.0090 0.0179 -0.4005 0.0347 -0.9071 0.0000 0.0000 -0.0764 0.0000 0.0000 -0.0958 0.0012 54. (0.00057) RY ( 3) C 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0512 0.0000 0.4170 0.9074 0.0000 0.0000 55. (0.00038) RY ( 4) C 1 s( 0.00%)p 1.00( 89.04%)d 0.12( 10.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9436 0.0000 -0.2774 0.1808 0.0000 0.0000 56. (0.00015) RY ( 5) C 1 s( 95.80%)p 0.00( 0.15%)d 0.04( 4.06%) 0.0000 0.0029 0.8690 0.4504 -0.0173 0.0300 0.0006 0.0168 0.0000 0.0000 -0.1860 0.0000 0.0000 -0.0532 0.0558 57. (0.00012) RY ( 6) C 1 s( 3.04%)p 0.48( 1.46%)d31.46( 95.50%) 0.0000 0.0013 0.1734 0.0172 0.0092 -0.0492 0.0283 -0.1063 0.0000 0.0000 0.6307 0.0000 0.0000 0.7457 0.0357 58. (0.00004) RY ( 7) C 1 s( 95.52%)p 0.00( 0.28%)d 0.04( 4.20%) 59. (0.00000) RY ( 8) C 1 s( 2.26%)p 1.98( 4.47%)d41.34( 93.27%) 60. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 10.73%)d 8.32( 89.27%) 61. (0.00000) RY (10) C 1 s( 3.41%)p 0.83( 2.82%)d27.53( 93.77%) 62. (0.00476) RY ( 1) C 2 s( 0.10%)p99.99( 92.47%)d70.92( 7.42%) 0.0000 -0.0174 0.0230 0.0148 0.0030 0.0995 -0.0316 -0.9559 0.0000 0.0000 0.0536 0.0000 0.0000 0.2653 0.0304 63. (0.00193) RY ( 2) C 2 s( 0.01%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0001 0.0072 0.0010 0.0371 -0.9860 0.0039 -0.1023 0.0000 0.0000 0.1235 0.0000 0.0000 -0.0244 0.0006 64. (0.00065) RY ( 3) C 2 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0930 0.0000 0.9932 0.0693 0.0000 0.0000 65. (0.00038) RY ( 4) C 2 s( 0.00%)p 1.00( 88.79%)d 0.13( 11.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9422 0.0000 0.0653 0.3284 0.0000 0.0000 66. (0.00012) RY ( 5) C 2 s( 74.37%)p 0.01( 0.48%)d 0.34( 25.15%) 0.0000 0.0041 0.7296 0.4597 -0.0161 0.0661 0.0119 0.0085 0.0000 0.0000 0.4561 0.0000 0.0000 -0.1843 0.0973 67. (0.00011) RY ( 6) C 2 s( 23.34%)p 0.05( 1.19%)d 3.23( 75.47%) 0.0000 0.0025 0.4022 0.2675 0.0255 -0.1056 0.0097 -0.0073 0.0000 0.0000 -0.8567 0.0000 0.0000 0.1310 0.0594 68. (0.00003) RY ( 7) C 2 s( 94.94%)p 0.00( 0.37%)d 0.05( 4.69%) 69. (0.00000) RY ( 8) C 2 s( 3.30%)p 1.77( 5.84%)d27.52( 90.86%) 70. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 10.38%)d 8.63( 89.62%) 71. (0.00000) RY (10) C 2 s( 4.03%)p 0.33( 1.35%)d23.46( 94.62%) 72. (0.00457) RY ( 1) C 3 s( 0.05%)p99.99( 92.38%)d99.99( 7.56%) 0.0000 0.0169 -0.0108 -0.0116 0.0263 0.7852 0.0203 0.5534 0.0000 0.0000 0.2609 0.0000 0.0000 0.0830 -0.0265 73. (0.00214) RY ( 2) C 3 s( 0.08%)p99.99( 98.51%)d16.55( 1.41%) 0.0000 -0.0011 0.0288 -0.0043 -0.0244 0.5731 0.0322 -0.8093 0.0000 0.0000 0.0296 0.0000 0.0000 -0.1148 0.0015 74. (0.00058) RY ( 3) C 3 s( 0.00%)p 1.00( 2.05%)d47.75( 97.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.1430 0.0000 0.6224 -0.7695 0.0000 0.0000 75. (0.00040) RY ( 4) C 3 s( 0.00%)p 1.00( 87.66%)d 0.14( 12.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.9362 0.0000 0.1670 0.3090 0.0000 0.0000 76. (0.00016) RY ( 5) C 3 s( 98.56%)p 0.00( 0.06%)d 0.01( 1.38%) 0.0000 0.0033 0.9168 0.3809 0.0135 -0.0136 0.0102 0.0096 0.0000 0.0000 0.0487 0.0000 0.0000 0.0933 0.0523 77. (0.00012) RY ( 6) C 3 s( 0.87%)p 1.70( 1.47%)d99.99( 97.66%) 0.0000 0.0002 0.0425 0.0830 0.0179 -0.0688 -0.0243 0.0953 0.0000 0.0000 0.3094 0.0000 0.0000 -0.9385 0.0015 78. (0.00004) RY ( 7) C 3 s( 94.92%)p 0.00( 0.32%)d 0.05( 4.76%) 79. (0.00000) RY ( 8) C 3 s( 4.77%)p 1.55( 7.38%)d18.43( 87.85%) 80. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 10.33%)d 8.68( 89.67%) 81. (0.00000) RY (10) C 3 s( 0.82%)p 0.00( 0.00%)d99.99( 99.18%) 82. (0.00468) RY ( 1) C 4 s( 0.03%)p99.99( 94.23%)d99.99( 5.73%) 0.0000 0.0143 0.0002 -0.0113 0.0256 0.8371 -0.0137 -0.4907 0.0000 0.0000 -0.1794 0.0000 0.0000 0.1574 -0.0198 83. (0.00222) RY ( 2) C 4 s( 0.06%)p99.99( 97.29%)d46.73( 2.66%) 0.0000 -0.0104 0.0155 0.0148 0.0069 -0.4815 0.0280 -0.8604 0.0000 0.0000 0.1505 0.0000 0.0000 0.0567 0.0264 84. (0.00077) RY ( 3) C 4 s( 0.00%)p 1.00( 37.76%)d 1.65( 62.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.6144 0.0000 0.4131 0.6721 0.0000 0.0000 85. (0.00046) RY ( 4) C 4 s( 0.00%)p 1.00( 55.92%)d 0.79( 44.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.7478 0.0000 0.0331 0.6631 0.0000 0.0000 86. (0.00013) RY ( 5) C 4 s( 67.62%)p 0.01( 1.01%)d 0.46( 31.37%) 0.0000 0.0052 0.7639 0.3043 0.0032 0.0520 -0.0237 0.0825 0.0000 0.0000 0.3639 0.0000 0.0000 0.4209 0.0640 87. (0.00010) RY ( 6) C 4 s( 33.79%)p 0.03( 1.10%)d 1.93( 65.12%) 0.0000 0.0018 0.4369 0.3834 0.0154 -0.0533 0.0164 -0.0873 0.0000 0.0000 -0.5525 0.0000 0.0000 -0.5814 0.0883 88. (0.00004) RY ( 7) C 4 s( 26.33%)p 0.19( 4.98%)d 2.61( 68.69%) 89. (0.00003) RY ( 8) C 4 s( 69.77%)p 0.02( 1.42%)d 0.41( 28.81%) 90. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 6.37%)d14.70( 93.63%) 91. (0.00000) RY (10) C 4 s( 2.49%)p 0.04( 0.10%)d39.14( 97.42%) 92. (0.00562) RY ( 1) C 5 s( 0.03%)p99.99( 95.24%)d99.99( 4.73%) 0.0000 -0.0039 0.0172 0.0027 0.0100 -0.6984 0.0183 0.6813 0.0000 0.0000 -0.0092 0.0000 0.0000 0.2168 0.0134 93. (0.00482) RY ( 2) C 5 s( 1.50%)p63.36( 94.97%)d 2.35( 3.53%) 0.0000 -0.0016 0.1214 0.0158 -0.0125 0.7040 0.0123 0.6737 0.0000 0.0000 0.1192 0.0000 0.0000 0.1443 0.0158 94. (0.00072) RY ( 3) C 5 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0929 0.0000 0.9777 0.1881 0.0000 0.0000 95. (0.00065) RY ( 4) C 5 s( 80.17%)p 0.00( 0.25%)d 0.24( 19.58%) 0.0000 0.0042 0.8921 -0.0762 -0.0067 -0.0296 -0.0137 -0.0376 0.0000 0.0000 -0.4353 0.0000 0.0000 -0.0664 0.0427 96. (0.00053) RY ( 5) C 5 s( 0.00%)p 1.00( 93.02%)d 0.08( 6.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.9644 0.0000 -0.1354 0.2270 0.0000 0.0000 97. (0.00021) RY ( 6) C 5 s( 0.00%)p 1.00( 6.12%)d15.33( 93.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 -0.2474 0.0000 -0.1603 0.9555 0.0000 0.0000 98. (0.00017) RY ( 7) C 5 s( 16.47%)p 0.09( 1.50%)d 4.98( 82.04%) 0.0000 0.0003 0.3213 -0.2479 0.0187 -0.1163 -0.0082 0.0315 0.0000 0.0000 0.7780 0.0000 0.0000 -0.4637 0.0039 99. (0.00005) RY ( 8) C 5 s( 86.28%)p 0.00( 0.29%)d 0.16( 13.44%) 100. (0.00004) RY ( 9) C 5 s( 10.08%)p 0.76( 7.70%)d 8.16( 82.22%) 101. (0.00000) RY (10) C 5 s( 5.52%)p 0.03( 0.16%)d17.08( 94.32%) 102. (0.00504) RY ( 1) C 6 s( 0.07%)p99.99( 94.95%)d69.80( 4.97%) 0.0000 -0.0121 0.0177 0.0159 0.0248 0.6328 0.0149 0.7404 0.0000 0.0000 -0.2114 0.0000 0.0000 -0.0697 0.0146 103. (0.00255) RY ( 2) C 6 s( 0.04%)p99.99( 97.24%)d61.30( 2.71%) 0.0000 -0.0124 0.0058 0.0160 -0.0090 0.7312 0.0303 -0.6609 0.0000 0.0000 -0.1452 0.0000 0.0000 0.0736 0.0253 104. (0.00068) RY ( 3) C 6 s( 0.00%)p 1.00( 25.12%)d 2.98( 74.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.5011 0.0000 -0.5495 0.6684 0.0000 0.0000 105. (0.00042) RY ( 4) C 6 s( 0.00%)p 1.00( 67.05%)d 0.49( 32.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 -0.8189 0.0000 -0.0512 0.5717 0.0000 0.0000 106. (0.00018) RY ( 5) C 6 s( 85.70%)p 0.00( 0.36%)d 0.16( 13.94%) 0.0000 0.0083 0.8679 0.3221 -0.0039 -0.0532 -0.0204 0.0181 0.0000 0.0000 -0.0939 0.0000 0.0000 0.3168 0.1739 107. (0.00010) RY ( 6) C 6 s( 14.49%)p 0.08( 1.16%)d 5.82( 84.36%) 0.0000 -0.0013 0.2435 0.2925 -0.0186 0.0790 0.0178 -0.0683 0.0000 0.0000 0.3234 0.0000 0.0000 -0.8595 0.0161 108. (0.00003) RY ( 7) C 6 s( 30.83%)p 0.16( 4.80%)d 2.09( 64.37%) 109. (0.00003) RY ( 8) C 6 s( 63.33%)p 0.03( 1.60%)d 0.55( 35.07%) 110. (0.00001) RY ( 9) C 6 s( 0.00%)p 1.00( 7.87%)d11.70( 92.13%) 111. (0.00000) RY (10) C 6 s( 5.62%)p 0.00( 0.01%)d16.81( 94.38%) 112. (0.00140) RY ( 1) H 7 s(100.00%) -0.0028 1.0000 113. (0.02010) RY ( 1) C 8 s( 4.61%)p20.65( 95.18%)d 0.05( 0.21%) 0.0000 0.0300 0.2068 0.0492 0.0575 -0.8633 0.0277 -0.4499 0.0000 0.0000 -0.0403 0.0000 0.0000 0.0126 -0.0182 114. (0.00848) RY ( 2) C 8 s( 6.03%)p 8.38( 50.57%)d 7.19( 43.40%) 0.0000 0.0314 0.2430 0.0168 -0.0320 0.3568 0.0353 -0.6133 0.0000 0.0000 0.2503 0.0000 0.0000 -0.6051 0.0717 115. (0.00332) RY ( 3) C 8 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0469 0.0121 0.0000 0.9728 0.2265 0.0000 0.0000 116. (0.00247) RY ( 4) C 8 s( 25.28%)p 0.80( 20.11%)d 2.16( 54.61%) 0.0000 0.0089 0.4902 0.1113 0.0102 0.3055 -0.0045 -0.3281 0.0000 0.0000 0.0680 0.0000 0.0000 0.7268 -0.1152 117. (0.00111) RY ( 5) C 8 s( 0.00%)p 1.00( 16.86%)d 4.93( 83.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 -0.4094 0.0000 -0.2034 0.8888 0.0000 0.0000 118. (0.00106) RY ( 6) C 8 s( 0.54%)p13.78( 7.49%)d99.99( 91.97%) 0.0000 0.0169 -0.0092 0.0712 0.0375 0.1618 0.0098 -0.2172 0.0000 0.0000 -0.9556 0.0000 0.0000 -0.0812 0.0054 119. (0.00034) RY ( 7) C 8 s( 64.26%)p 0.42( 26.89%)d 0.14( 8.85%) 0.0000 -0.0177 0.7853 0.1598 0.0020 -0.0698 0.0328 0.5128 0.0000 0.0000 -0.1002 0.0000 0.0000 -0.2760 0.0479 120. (0.00026) RY ( 8) C 8 s( 93.13%)p 0.00( 0.05%)d 0.07( 6.82%) 0.0000 -0.0102 -0.1929 0.9455 -0.0018 0.0030 -0.0205 0.0083 0.0000 0.0000 0.0740 0.0000 0.0000 -0.0578 -0.2437 121. (0.00004) RY ( 9) C 8 s( 0.00%)p 1.00( 83.17%)d 0.20( 16.83%) 122. (0.00001) RY (10) C 8 s( 6.25%)p 0.01( 0.06%)d14.99( 93.70%) 123. (0.00097) RY ( 1) O 9 s( 50.10%)p 0.92( 45.95%)d 0.08( 3.96%) 0.0000 0.0018 0.6980 -0.1171 -0.0012 0.2876 0.0113 0.6137 0.0000 0.0000 0.0742 0.0000 0.0000 0.1800 0.0407 124. (0.00064) RY ( 2) O 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9521 0.0000 0.3017 -0.0503 0.0000 0.0000 125. (0.00047) RY ( 3) O 9 s( 34.04%)p 1.30( 44.18%)d 0.64( 21.78%) 0.0000 -0.0072 0.5515 -0.1903 0.0093 -0.6162 -0.0040 -0.2490 0.0000 0.0000 -0.3810 0.0000 0.0000 -0.2694 -0.0099 126. (0.00005) RY ( 4) O 9 s( 23.89%)p 2.91( 69.42%)d 0.28( 6.69%) 127. (0.00004) RY ( 5) O 9 s( 10.45%)p 1.66( 17.30%)d 6.92( 72.25%) 128. (0.00003) RY ( 6) O 9 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 129. (0.00001) RY ( 7) O 9 s( 3.34%)p 2.23( 7.44%)d26.71( 89.22%) 130. (0.00000) RY ( 8) O 9 s( 19.60%)p 0.57( 11.23%)d 3.53( 69.17%) 131. (0.00000) RY ( 9) O 9 s( 58.62%)p 0.08( 4.89%)d 0.62( 36.49%) 132. (0.00000) RY (10) O 9 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 133. (0.00339) RY ( 1) H 10 s(100.00%) 0.0117 0.9999 134. (0.00150) RY ( 1) O 11 s( 2.80%)p34.63( 96.83%)d 0.13( 0.37%) 0.0000 0.0029 0.1360 0.0973 -0.0003 -0.7143 -0.0136 0.6767 0.0000 0.0000 -0.0588 0.0000 0.0000 -0.0060 0.0153 135. (0.00054) RY ( 2) O 11 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.9899 0.0000 0.1400 0.0123 0.0000 0.0000 136. (0.00014) RY ( 3) O 11 s( 88.67%)p 0.02( 2.10%)d 0.10( 9.23%) 0.0000 0.0004 0.8848 -0.3223 -0.0115 -0.0248 0.0094 -0.1420 0.0000 0.0000 0.2126 0.0000 0.0000 -0.2113 0.0489 137. (0.00008) RY ( 4) O 11 s( 3.66%)p23.42( 85.62%)d 2.93( 10.72%) 138. (0.00005) RY ( 5) O 11 s( 13.43%)p 0.23( 3.04%)d 6.22( 83.54%) 139. (0.00003) RY ( 6) O 11 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 140. (0.00003) RY ( 7) O 11 s( 76.86%)p 0.08( 5.98%)d 0.22( 17.16%) 141. (0.00000) RY ( 8) O 11 s( 4.05%)p 1.16( 4.70%)d22.56( 91.26%) 142. (0.00000) RY ( 9) O 11 s( 10.58%)p 0.22( 2.30%)d 8.24( 87.12%) 143. (0.00000) RY (10) O 11 s( 0.00%)p 1.00( 1.97%)d49.83( 98.03%) 144. (0.00090) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 145. (0.00077) RY ( 1) H 13 s(100.00%) -0.0012 1.0000 146. (0.00076) RY ( 1) H 14 s(100.00%) -0.0011 1.0000 147. (0.00076) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 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 =============================================================================== 10. LP ( 1) O 9 -- -- 90.0 210.6 -- -- -- -- 11. LP ( 2) O 9 -- -- 0.5 24.1 -- -- -- -- 12. LP ( 1) O 11 -- -- 90.0 38.8 -- -- -- -- 13. LP ( 2) O 11 -- -- 90.0 308.4 -- -- -- -- 14. BD ( 1) C 1- C 2 90.0 215.6 90.0 217.4 1.8 90.0 33.8 1.7 15. BD ( 1) C 1- C 6 90.0 95.6 90.0 94.0 1.7 90.0 277.4 1.7 16. BD ( 2) C 1- C 6 90.0 95.6 0.7 121.2 89.4 0.8 254.0 89.3 18. BD ( 1) C 2- C 3 90.0 155.7 90.0 157.5 1.7 90.0 333.9 1.8 19. BD ( 2) C 2- C 3 90.0 155.7 0.7 133.6 89.3 0.7 2.5 89.4 21. BD ( 1) C 3- C 4 90.0 95.8 90.0 97.5 1.7 90.0 274.3 1.5 23. BD ( 1) C 4- C 5 90.0 35.7 90.0 36.8 1.2 90.0 213.4 2.3 24. BD ( 2) C 4- C 5 90.0 35.7 0.7 13.9 89.3 0.5 217.3 89.5 26. BD ( 1) C 5- C 6 90.0 335.6 90.0 337.1 1.5 -- -- -- 27. BD ( 1) C 5- C 8 90.0 93.5 90.0 94.7 1.2 -- -- -- 29. BD ( 1) C 8- O 9 90.0 160.3 90.0 156.3 4.0 -- -- -- 31. BD ( 2) C 8- O 11 90.0 38.5 2.0 36.3 88.0 0.6 217.8 89.4 32. BD ( 1) O 9- H 10 90.0 85.8 90.0 90.7 4.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) O 9 46. BD*( 1) C 5- C 8 0.55 0.97 0.021 10. LP ( 1) O 9 49. BD*( 1) C 8- O 11 6.35 1.14 0.076 10. LP ( 1) O 9 113. RY ( 1) C 8 1.83 1.35 0.044 10. LP ( 1) O 9 116. RY ( 4) C 8 1.14 2.56 0.048 11. LP ( 2) O 9 50. BD*( 2) C 8- O 11 47.04 0.34 0.113 11. LP ( 2) O 9 115. RY ( 3) C 8 1.63 2.45 0.056 11. LP ( 2) O 9 121. RY ( 9) C 8 0.63 1.15 0.024 12. LP ( 1) O 11 46. BD*( 1) C 5- C 8 2.17 0.98 0.041 12. LP ( 1) O 11 48. BD*( 1) C 8- O 9 0.91 0.90 0.025 12. LP ( 1) O 11 113. RY ( 1) C 8 10.90 1.36 0.109 13. LP ( 2) O 11 46. BD*( 1) C 5- C 8 19.12 0.69 0.102 13. LP ( 2) O 11 48. BD*( 1) C 8- O 9 34.96 0.61 0.130 13. LP ( 2) O 11 114. RY ( 2) C 8 2.88 1.75 0.063 13. LP ( 2) O 11 116. RY ( 4) C 8 1.35 2.28 0.050 13. LP ( 2) O 11 138. RY ( 5) O 11 0.67 2.41 0.036 14. BD ( 1) C 1- C 2 34. BD*( 1) C 1- C 6 1.70 1.17 0.040 14. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 15 1.07 1.06 0.030 14. BD ( 1) C 1- C 2 37. BD*( 1) C 2- C 3 1.61 1.16 0.039 14. BD ( 1) C 1- C 2 39. BD*( 1) C 2- H 14 1.02 1.06 0.029 14. BD ( 1) C 1- C 2 41. BD*( 1) C 3- H 13 1.91 1.06 0.040 14. BD ( 1) C 1- C 2 47. BD*( 1) C 6- H 7 1.96 1.07 0.041 14. BD ( 1) C 1- C 2 72. RY ( 1) C 3 0.98 1.85 0.038 14. BD ( 1) C 1- C 2 73. RY ( 2) C 3 0.82 1.31 0.029 14. BD ( 1) C 1- C 2 102. RY ( 1) C 6 0.68 1.84 0.032 14. BD ( 1) C 1- C 2 103. RY ( 2) C 6 1.22 1.38 0.037 15. BD ( 1) C 1- C 6 33. BD*( 1) C 1- C 2 1.69 1.16 0.040 15. BD ( 1) C 1- C 6 36. BD*( 1) C 1- H 15 1.07 1.06 0.030 15. BD ( 1) C 1- C 6 39. BD*( 1) C 2- H 14 1.88 1.06 0.040 15. BD ( 1) C 1- C 6 45. BD*( 1) C 5- C 6 1.91 1.16 0.042 15. BD ( 1) C 1- C 6 46. BD*( 1) C 5- C 8 2.47 1.02 0.045 15. BD ( 1) C 1- C 6 47. BD*( 1) C 6- H 7 1.22 1.07 0.032 15. BD ( 1) C 1- C 6 62. RY ( 1) C 2 1.05 1.84 0.039 15. BD ( 1) C 1- C 6 63. RY ( 2) C 2 0.73 1.31 0.028 15. BD ( 1) C 1- C 6 93. RY ( 2) C 5 2.17 1.85 0.056 16. BD ( 2) C 1- C 6 38. BD*( 2) C 2- C 3 21.92 0.28 0.070 16. BD ( 2) C 1- C 6 43. BD*( 2) C 4- C 5 19.14 0.28 0.065 16. BD ( 2) C 1- C 6 65. RY ( 4) C 2 1.76 0.97 0.037 17. BD ( 1) C 1- H 15 34. BD*( 1) C 1- C 6 0.56 1.07 0.022 17. BD ( 1) C 1- H 15 37. BD*( 1) C 2- C 3 3.07 1.06 0.051 17. BD ( 1) C 1- H 15 45. BD*( 1) C 5- C 6 3.17 1.06 0.052 17. BD ( 1) C 1- H 15 62. RY ( 1) C 2 0.79 1.74 0.033 17. BD ( 1) C 1- H 15 102. RY ( 1) C 6 0.60 1.74 0.029 18. BD ( 1) C 2- C 3 33. BD*( 1) C 1- C 2 1.61 1.16 0.039 18. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 15 1.90 1.06 0.040 18. BD ( 1) C 2- C 3 39. BD*( 1) C 2- H 14 1.03 1.06 0.029 18. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 1.70 1.17 0.040 18. BD ( 1) C 2- C 3 41. BD*( 1) C 3- H 13 1.08 1.06 0.030 18. BD ( 1) C 2- C 3 44. BD*( 1) C 4- H 12 1.90 1.07 0.040 18. BD ( 1) C 2- C 3 52. RY ( 1) C 1 1.01 1.85 0.039 18. BD ( 1) C 2- C 3 53. RY ( 2) C 1 0.81 1.31 0.029 18. BD ( 1) C 2- C 3 82. RY ( 1) C 4 0.89 1.86 0.036 18. BD ( 1) C 2- C 3 83. RY ( 2) C 4 0.94 1.38 0.032 19. BD ( 2) C 2- C 3 35. BD*( 2) C 1- C 6 18.52 0.28 0.065 19. BD ( 2) C 2- C 3 43. BD*( 2) C 4- C 5 22.66 0.28 0.071 19. BD ( 2) C 2- C 3 55. RY ( 4) C 1 1.34 0.96 0.032 19. BD ( 2) C 2- C 3 85. RY ( 4) C 4 1.78 1.42 0.045 20. BD ( 1) C 2- H 14 34. BD*( 1) C 1- C 6 3.06 1.08 0.051 20. BD ( 1) C 2- H 14 40. BD*( 1) C 3- C 4 3.09 1.07 0.051 20. BD ( 1) C 2- H 14 52. RY ( 1) C 1 0.75 1.75 0.032 20. BD ( 1) C 2- H 14 72. RY ( 1) C 3 0.74 1.75 0.032 21. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.70 1.16 0.040 21. BD ( 1) C 3- C 4 39. BD*( 1) C 2- H 14 1.87 1.06 0.040 21. BD ( 1) C 3- C 4 41. BD*( 1) C 3- H 13 1.07 1.06 0.030 21. BD ( 1) C 3- C 4 42. BD*( 1) C 4- C 5 2.00 1.16 0.043 21. BD ( 1) C 3- C 4 44. BD*( 1) C 4- H 12 1.17 1.07 0.032 21. BD ( 1) C 3- C 4 46. BD*( 1) C 5- C 8 2.90 1.02 0.049 21. BD ( 1) C 3- C 4 62. RY ( 1) C 2 1.04 1.84 0.039 21. BD ( 1) C 3- C 4 63. RY ( 2) C 2 0.74 1.31 0.028 21. BD ( 1) C 3- C 4 92. RY ( 1) C 5 2.38 1.85 0.059 22. BD ( 1) C 3- H 13 33. BD*( 1) C 1- C 2 3.08 1.06 0.051 22. BD ( 1) C 3- H 13 37. BD*( 1) C 2- C 3 0.50 1.06 0.021 22. BD ( 1) C 3- H 13 40. BD*( 1) C 3- C 4 0.55 1.07 0.022 22. BD ( 1) C 3- H 13 42. BD*( 1) C 4- C 5 3.21 1.06 0.052 22. BD ( 1) C 3- H 13 62. RY ( 1) C 2 0.81 1.74 0.034 22. BD ( 1) C 3- H 13 82. RY ( 1) C 4 0.70 1.75 0.031 23. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.72 1.17 0.040 23. BD ( 1) C 4- C 5 41. BD*( 1) C 3- H 13 1.87 1.06 0.040 23. BD ( 1) C 4- C 5 44. BD*( 1) C 4- H 12 1.17 1.07 0.032 23. BD ( 1) C 4- C 5 45. BD*( 1) C 5- C 6 2.91 1.16 0.052 23. BD ( 1) C 4- C 5 46. BD*( 1) C 5- C 8 1.30 1.02 0.033 23. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 7 1.68 1.07 0.038 23. BD ( 1) C 4- C 5 49. BD*( 1) C 8- O 11 1.55 1.20 0.038 23. BD ( 1) C 4- C 5 72. RY ( 1) C 3 1.11 1.85 0.041 23. BD ( 1) C 4- C 5 73. RY ( 2) C 3 0.81 1.31 0.029 23. BD ( 1) C 4- C 5 102. RY ( 1) C 6 0.81 1.85 0.034 24. BD ( 2) C 4- C 5 35. BD*( 2) C 1- C 6 21.34 0.28 0.070 24. BD ( 2) C 4- C 5 38. BD*( 2) C 2- C 3 18.64 0.28 0.064 24. BD ( 2) C 4- C 5 50. BD*( 2) C 8- O 11 23.92 0.26 0.071 24. BD ( 2) C 4- C 5 75. RY ( 4) C 3 1.76 0.98 0.037 24. BD ( 2) C 4- C 5 85. RY ( 4) C 4 0.58 1.42 0.026 24. BD ( 2) C 4- C 5 104. RY ( 3) C 6 1.19 1.85 0.042 24. BD ( 2) C 4- C 5 117. RY ( 5) C 8 0.90 1.95 0.037 25. BD ( 1) C 4- H 12 37. BD*( 1) C 2- C 3 3.12 1.06 0.051 25. BD ( 1) C 4- H 12 40. BD*( 1) C 3- C 4 0.60 1.07 0.023 25. BD ( 1) C 4- H 12 42. BD*( 1) C 4- C 5 0.59 1.06 0.022 25. BD ( 1) C 4- H 12 45. BD*( 1) C 5- C 6 3.61 1.06 0.055 25. BD ( 1) C 4- H 12 72. RY ( 1) C 3 0.79 1.75 0.033 25. BD ( 1) C 4- H 12 92. RY ( 1) C 5 0.88 1.75 0.035 26. BD ( 1) C 5- C 6 34. BD*( 1) C 1- C 6 1.67 1.17 0.040 26. BD ( 1) C 5- C 6 36. BD*( 1) C 1- H 15 1.93 1.06 0.040 26. BD ( 1) C 5- C 6 42. BD*( 1) C 4- C 5 2.93 1.16 0.052 26. BD ( 1) C 5- C 6 44. BD*( 1) C 4- H 12 1.84 1.06 0.039 26. BD ( 1) C 5- C 6 46. BD*( 1) C 5- C 8 1.40 1.02 0.034 26. BD ( 1) C 5- C 6 47. BD*( 1) C 6- H 7 1.15 1.07 0.031 26. BD ( 1) C 5- C 6 48. BD*( 1) C 8- O 9 1.79 0.94 0.037 26. BD ( 1) C 5- C 6 52. RY ( 1) C 1 1.16 1.84 0.041 26. BD ( 1) C 5- C 6 53. RY ( 2) C 1 0.79 1.31 0.029 26. BD ( 1) C 5- C 6 82. RY ( 1) C 4 0.72 1.85 0.033 26. BD ( 1) C 5- C 6 113. RY ( 1) C 8 1.04 1.40 0.034 27. BD ( 1) C 5- C 8 34. BD*( 1) C 1- C 6 2.03 1.18 0.044 27. BD ( 1) C 5- C 8 40. BD*( 1) C 3- C 4 1.65 1.17 0.039 27. BD ( 1) C 5- C 8 42. BD*( 1) C 4- C 5 1.38 1.16 0.036 27. BD ( 1) C 5- C 8 45. BD*( 1) C 5- C 6 1.07 1.16 0.031 27. BD ( 1) C 5- C 8 51. BD*( 1) O 9- H 10 2.51 0.99 0.044 27. BD ( 1) C 5- C 8 82. RY ( 1) C 4 1.27 1.86 0.043 27. BD ( 1) C 5- C 8 102. RY ( 1) C 6 1.43 1.85 0.046 27. BD ( 1) C 5- C 8 134. RY ( 1) O 11 1.01 1.83 0.038 28. BD ( 1) C 6- H 7 33. BD*( 1) C 1- C 2 3.12 1.06 0.051 28. BD ( 1) C 6- H 7 34. BD*( 1) C 1- C 6 0.62 1.07 0.023 28. BD ( 1) C 6- H 7 42. BD*( 1) C 4- C 5 3.71 1.05 0.056 28. BD ( 1) C 6- H 7 45. BD*( 1) C 5- C 6 0.58 1.05 0.022 28. BD ( 1) C 6- H 7 52. RY ( 1) C 1 0.79 1.74 0.033 28. BD ( 1) C 6- H 7 92. RY ( 1) C 5 0.58 1.75 0.028 28. BD ( 1) C 6- H 7 93. RY ( 2) C 5 0.63 1.74 0.030 29. BD ( 1) C 8- O 9 45. BD*( 1) C 5- C 6 1.43 1.39 0.040 29. BD ( 1) C 8- O 9 92. RY ( 1) C 5 0.56 2.08 0.031 29. BD ( 1) C 8- O 9 93. RY ( 2) C 5 0.56 2.08 0.030 30. BD ( 1) C 8- O 11 42. BD*( 1) C 4- C 5 0.92 1.48 0.033 30. BD ( 1) C 8- O 11 46. BD*( 1) C 5- C 8 1.03 1.34 0.033 30. BD ( 1) C 8- O 11 93. RY ( 2) C 5 0.62 2.17 0.033 31. BD ( 2) C 8- O 11 43. BD*( 2) C 4- C 5 5.10 0.41 0.041 31. BD ( 2) C 8- O 11 50. BD*( 2) C 8- O 11 0.94 0.39 0.017 31. BD ( 2) C 8- O 11 124. RY ( 2) O 9 0.52 1.37 0.024 32. BD ( 1) O 9- H 10 46. BD*( 1) C 5- C 8 4.76 1.13 0.065 32. BD ( 1) O 9- H 10 49. BD*( 1) C 8- O 11 1.42 1.30 0.038 32. BD ( 1) O 9- H 10 119. RY ( 7) C 8 0.50 2.64 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H6O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20015 2. CR ( 1) C 2 2.00000 -10.20474 3. CR ( 1) C 3 2.00000 -10.20073 4. CR ( 1) C 4 2.00000 -10.20334 5. CR ( 1) C 5 2.00000 -10.20848 6. CR ( 1) C 6 2.00000 -10.20095 7. CR ( 1) C 8 2.00000 -10.32116 8. CR ( 1) O 9 2.00000 -19.19612 9. CR ( 1) O 11 2.00000 -19.13668 10. LP ( 1) O 9 1.97686 -0.53884 49(v),113(v),116(v),46(v) 11. LP ( 2) O 9 1.82511 -0.33145 50(v),115(v),121(v) 12. LP ( 1) O 11 1.97681 -0.55010 113(v),46(v),48(v) 13. LP ( 2) O 11 1.84431 -0.25738 48(v),46(v),114(v),116(v) 138(g) 14. BD ( 1) C 1- C 2 1.98167 -0.59146 47(v),41(v),34(g),37(g) 103(v),36(g),39(g),72(v) 73(v),102(v) 15. BD ( 1) C 1- C 6 1.98040 -0.59176 46(v),93(v),45(g),39(v) 33(g),47(g),36(g),62(v) 63(v) 16. BD ( 2) C 1- C 6 1.64990 -0.25055 38(v),43(v),65(v) 17. BD ( 1) C 1- H 15 1.98352 -0.49087 45(v),37(v),62(v),102(v) 34(g) 18. BD ( 1) C 2- C 3 1.98164 -0.59201 44(v),36(v),40(g),33(g) 41(g),39(g),52(v),83(v) 82(v),53(v) 19. BD ( 2) C 2- C 3 1.64564 -0.25162 43(v),35(v),85(v),55(v) 20. BD ( 1) C 2- H 14 1.98400 -0.49395 40(v),34(v),52(v),72(v) 21. BD ( 1) C 3- C 4 1.98019 -0.59204 46(v),92(v),42(g),39(v) 37(g),44(g),41(g),62(v) 63(v) 22. BD ( 1) C 3- H 13 1.98345 -0.49158 42(v),33(v),62(v),82(v) 40(g),37(g) 23. BD ( 1) C 4- C 5 1.97670 -0.59326 45(g),41(v),40(g),47(v) 49(v),46(g),44(g),72(v) 73(v),102(v) 24. BD ( 2) C 4- C 5 1.63932 -0.25147 50(v),35(v),38(v),75(v) 104(v),117(v),85(g) 25. BD ( 1) C 4- H 12 1.98223 -0.48990 45(v),37(v),92(v),72(v) 40(g),42(g) 26. BD ( 1) C 5- C 6 1.97435 -0.58941 42(g),36(v),44(v),48(v) 34(g),46(g),52(v),47(g) 113(v),53(v),82(v) 27. BD ( 1) C 5- C 8 1.97671 -0.59427 51(v),34(v),40(v),102(v) 42(g),82(v),45(g),134(v) 28. BD ( 1) C 6- H 7 1.98175 -0.48508 42(v),33(v),52(v),93(v) 34(g),45(g),92(v) 29. BD ( 1) C 8- O 9 1.99559 -0.82367 45(v),92(v),93(v) 30. BD ( 1) C 8- O 11 1.99672 -0.91313 46(g),42(v),93(v) 31. BD ( 2) C 8- O 11 1.98415 -0.37716 43(v),50(g),124(v) 32. BD ( 1) O 9- H 10 1.98712 -0.69912 46(v),49(v),119(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.01519 0.57001 34. BD*( 1) C 1- C 6 0.01392 0.58206 35. BD*( 2) C 1- C 6 0.29501 0.03301 36. BD*( 1) C 1- H 15 0.01236 0.46686 37. BD*( 1) C 2- C 3 0.01506 0.57039 38. BD*( 2) C 2- C 3 0.32286 0.02848 39. BD*( 1) C 2- H 14 0.01208 0.46368 40. BD*( 1) C 3- C 4 0.01449 0.57864 41. BD*( 1) C 3- H 13 0.01227 0.46601 42. BD*( 1) C 4- C 5 0.02186 0.56591 43. BD*( 2) C 4- C 5 0.37150 0.02906 44. BD*( 1) C 4- H 12 0.01282 0.47448 45. BD*( 1) C 5- C 6 0.02035 0.56648 46. BD*( 1) C 5- C 8 0.06714 0.42955 47. BD*( 1) C 6- H 7 0.01420 0.47932 48. BD*( 1) C 8- O 9 0.09998 0.34820 49. BD*( 1) C 8- O 11 0.01844 0.60271 50. BD*( 2) C 8- O 11 0.25403 0.01094 51. BD*( 1) O 9- H 10 0.01421 0.39193 52. RY ( 1) C 1 0.00464 1.25412 53. RY ( 2) C 1 0.00211 0.71867 54. RY ( 3) C 1 0.00057 1.93635 55. RY ( 4) C 1 0.00038 0.71201 56. RY ( 5) C 1 0.00015 1.24443 57. RY ( 6) C 1 0.00012 2.29905 58. RY ( 7) C 1 0.00004 3.97504 59. RY ( 8) C 1 0.00000 2.16873 60. RY ( 9) C 1 0.00000 1.69715 61. RY (10) C 1 0.00000 2.36599 62. RY ( 1) C 2 0.00476 1.24805 63. RY ( 2) C 2 0.00193 0.71651 64. RY ( 3) C 2 0.00065 1.92033 65. RY ( 4) C 2 0.00038 0.71497 66. RY ( 5) C 2 0.00012 1.56976 67. RY ( 6) C 2 0.00011 2.10157 68. RY ( 7) C 2 0.00003 3.78943 69. RY ( 8) C 2 0.00000 2.18432 70. RY ( 9) C 2 0.00000 1.69668 71. RY (10) C 2 0.00000 2.36772 72. RY ( 1) C 3 0.00457 1.25859 73. RY ( 2) C 3 0.00214 0.71776 74. RY ( 3) C 3 0.00058 1.91089 75. RY ( 4) C 3 0.00040 0.73200 76. RY ( 5) C 3 0.00016 1.11289 77. RY ( 6) C 3 0.00012 2.34239 78. RY ( 7) C 3 0.00004 4.06365 79. RY ( 8) C 3 0.00000 2.24926 80. RY ( 9) C 3 0.00000 1.69973 81. RY (10) C 3 0.00000 2.27844 82. RY ( 1) C 4 0.00468 1.26342 83. RY ( 2) C 4 0.00222 0.78365 84. RY ( 3) C 4 0.00077 1.42539 85. RY ( 4) C 4 0.00046 1.17181 86. RY ( 5) C 4 0.00013 1.47845 87. RY ( 6) C 4 0.00010 2.11878 88. RY ( 7) C 4 0.00004 2.66488 89. RY ( 8) C 4 0.00003 3.55111 90. RY ( 9) C 4 0.00001 1.75217 91. RY (10) C 4 0.00000 2.33779 92. RY ( 1) C 5 0.00562 1.26108 93. RY ( 2) C 5 0.00482 1.25612 94. RY ( 3) C 5 0.00072 1.92086 95. RY ( 4) C 5 0.00065 1.40474 96. RY ( 5) C 5 0.00053 0.77682 97. RY ( 6) C 5 0.00021 1.81371 98. RY ( 7) C 5 0.00017 2.45956 99. RY ( 8) C 5 0.00005 3.97023 100. RY ( 9) C 5 0.00004 2.16833 101. RY (10) C 5 0.00000 2.37920 102. RY ( 1) C 6 0.00504 1.25227 103. RY ( 2) C 6 0.00255 0.78700 104. RY ( 3) C 6 0.00068 1.60044 105. RY ( 4) C 6 0.00042 1.01425 106. RY ( 5) C 6 0.00018 1.21805 107. RY ( 6) C 6 0.00010 2.34416 108. RY ( 7) C 6 0.00003 2.75397 109. RY ( 8) C 6 0.00003 3.48489 110. RY ( 9) C 6 0.00001 1.73900 111. RY (10) C 6 0.00000 2.35900 112. RY ( 1) H 7 0.00140 0.60874 113. RY ( 1) C 8 0.02010 0.80791 114. RY ( 2) C 8 0.00848 1.49676 115. RY ( 3) C 8 0.00332 2.11731 116. RY ( 4) C 8 0.00247 2.02586 117. RY ( 5) C 8 0.00111 1.70143 118. RY ( 6) C 8 0.00106 2.34529 119. RY ( 7) C 8 0.00034 1.93706 120. RY ( 8) C 8 0.00026 2.66366 121. RY ( 9) C 8 0.00004 0.81601 122. RY (10) C 8 0.00001 2.28662 123. RY ( 1) O 9 0.00097 1.57996 124. RY ( 2) O 9 0.00064 0.99057 125. RY ( 3) O 9 0.00047 1.73248 126. RY ( 4) O 9 0.00005 1.34534 127. RY ( 5) O 9 0.00004 1.96276 128. RY ( 6) O 9 0.00003 1.71843 129. RY ( 7) O 9 0.00001 2.39012 130. RY ( 8) O 9 0.00000 2.34848 131. RY ( 9) O 9 0.00000 3.40598 132. RY (10) O 9 0.00000 1.86300 133. RY ( 1) H 10 0.00339 0.63958 134. RY ( 1) O 11 0.00150 1.24047 135. RY ( 2) O 11 0.00054 1.02231 136. RY ( 3) O 11 0.00014 2.28131 137. RY ( 4) O 11 0.00008 1.62502 138. RY ( 5) O 11 0.00005 2.15490 139. RY ( 6) O 11 0.00003 1.81808 140. RY ( 7) O 11 0.00003 2.54216 141. RY ( 8) O 11 0.00000 2.63011 142. RY ( 9) O 11 0.00000 2.36161 143. RY (10) O 11 0.00000 2.00810 144. RY ( 1) H 12 0.00090 0.60830 145. RY ( 1) H 13 0.00077 0.57484 146. RY ( 1) H 14 0.00076 0.57475 147. RY ( 1) H 15 0.00076 0.57594 ------------------------------- Total Lewis 62.28814 ( 97.3252%) Valence non-Lewis 1.60778 ( 2.5122%) Rydberg non-Lewis 0.10408 ( 0.1626%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 9 2 11 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 8 S 6 7 S 8 9 D 8 11 S 9 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2583163 words of 99922761 available 66 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 191 bonding pattern(s); 9 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.04 kcal/mol for reference 3 Delocalization list threshold set to 64.68 kcal/mol for reference 4 Delocalization list threshold set to 36.57 kcal/mol for reference 5 Delocalization list threshold set to 3.58 kcal/mol for reference 6 Delocalization list threshold set to 3.58 kcal/mol for reference 7 Delocalization list threshold set to 1.99 kcal/mol for reference 8 Delocalization list threshold set to 1.99 kcal/mol for reference 9 Reference 1: rho*=1.71186, f(w)=0.96551 converged after 130 iterations Reference 2: rho*=1.71974, f(w)=0.96567 converged after 125 iterations Reference 3: rho*=2.28977, f(w)=0.93422 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.29719, f(w)=0.64885 converged after 13 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 5: rho*=2.29728, f(w)=0.67312 converged after 24 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 6: rho*=2.23660, f(w)=0.93480 converged after 61 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 7: rho*=2.24447, f(w)=0.93500 converged after 63 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 8: rho*=2.06712, f(w)=0.95306 converged after 85 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 9: rho*=2.07500, f(w)=0.95317 converged after 84 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 8): D(W)=0.04307, F(W)=0.28917 converged after 209 iterations 5 reference structures have low weight (<35.0% of 10.6%); discarded Multi-ref( 4): D(W)=0.04307, F(W)=0.28917 converged after 216 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.36497 1.71186 0.07610 0.96551 0.98119 0.98119 2 0.36443 1.71974 0.07656 0.96567 0.98122 0.98122 8 0.13556 2.06712 0.09807 0.95306 0.95920 0.95920 9 0.13503 2.07500 0.09843 0.95317 0.95929 0.95929 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 1 0 2 0 0 0 0 9. O 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. O 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 24.19 2*(2) 23.64 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3*(2) 9.13 C 8- O 9, ( C 8- O 11), ( O 9), O 11 4*(2) 9.06 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- O 9, ( C 8- O 11), ( O 9), O 11 5 2.74 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 6 1.94 ( C 8- O 9), C 8- O 11, O 9, ( O 11) 7 1.94 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- O 9), C 8- O 11, O 9, ( O 11) 8 1.91 ( C 4- C 5), C 5- C 8, ( C 8- O 11), O 11 9 1.90 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- O 11), O 11 10 1.67 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 11 1.59 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 12 1.56 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 13 1.46 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 14 (2) 1.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 5- C 8), C 8- O 11, C 5, ( O 11) 15 (2) 1.23 ( C 5- C 8), C 8- O 11, C 5, ( O 11) 16 0.85 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 17 0.84 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 8- O 9, ( C 8- O 11), C 5, ( O 9), O 11 18 0.39 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 8- O 9, ( C 8- O 11), C 4, ( O 9), O 11 19 0.38 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 8- O 9, ( C 8- O 11), C 3, ( O 9), O 11 20 (2) 0.37 ( C 5- C 8), C 8- O 9, C 5, ( O 9) 21 0.37 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 5- C 8), C 8- O 9, C 5, ( O 9) 22 0.35 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 8- O 9, ( C 8- O 11), C 1, ( O 9), O 11 23 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 8- O 9, ( C 8- O 11), C 6, ( O 9), O 11 24 0.32 ( C 5- C 8), C 8- O 9, ( O 9- H 10), H 10 25 0.32 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 5- C 8), C 8- O 9, ( O 9- H 10), H 10 26 0.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 8- O 9, ( C 8- O 11), C 2, ( O 9), O 11 27 0.21 ( C 4- C 5), C 5- C 8, ( C 8- O 11), C 4 28 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- O 11), C 6 29 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 6 30 0.18 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 31 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 32 0.17 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 33 0.15 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 13), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 34 0.15 C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5 35 0.15 C 1- C 6, ( C 1- H 15), ( C 5- C 6), C 5 36 0.15 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 37 0.14 C 8- O 9, C 8- O 9, ( C 8- O 11), ( C 8- O 11), ( O 9), ( O 9), O 11, O 11 38 0.14 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- O 9, C 8- O 9, ( C 8- O 11), ( C 8- O 11), ( O 9), ( O 9), O 11, O 11 39 0.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 8- O 9, ( C 8- O 11), C 5, C 6, ( O 9), O 11 40 0.13 ( C 4- C 5), ( C 5- C 6), C 8- O 9, ( C 8- O 11), C 5, C 6, ( O 9), O 11 41 0.13 ( C 4- C 5), ( C 5- C 6), C 8- O 9, ( C 8- O 11), C 4, C 5, ( O 9), O 11 42 0.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 8- O 9, ( C 8- O 11), C 4, C 5, ( O 9), O 11 43 0.13 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 44 0.13 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 14), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 45 0.13 C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 4 46 0.12 C 1- C 2, ( C 1- C 6), ( C 2- H 14), ( C 4- C 5), C 5- C 6, C 4 47 0.12 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 48 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 49 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 12), C 5- C 6, C 2 50 0.11 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 15), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 51 0.11 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 52 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 2 53 0.11 ( C 1- C 6), C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5- C 6, C 1 54 0.11 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 1 55 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 3, C 4 56 0.11 ( C 3- C 4), ( C 4- C 5), C 3, C 4 57 0.10 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 1, C 6 58 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 59-178 5.68 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0319 1.4673 0.0000 0.0000 0.0000 1.4819 0.0000 0.0000 0.0000 c --- 1.4236 0.0000 0.0000 0.0000 1.4266 0.0000 0.0000 0.0000 i --- 0.0437 0.0000 0.0000 0.0000 0.0554 0.0000 0.0000 0.0000 2. C t 1.4673 0.0242 1.4753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4236 --- 1.4335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0437 --- 0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4753 0.0320 1.4752 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4335 --- 1.4196 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0418 --- 0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4752 0.0415 1.4422 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4196 --- 1.3660 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0557 --- 0.0762 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4422 0.0859 1.4389 0.0000 0.9960 0.0000 c 0.0000 0.0000 0.0000 1.3660 --- 1.3549 0.0000 0.9108 0.0000 i 0.0000 0.0000 0.0000 0.0762 --- 0.0840 0.0000 0.0852 0.0000 6. C t 1.4819 0.0000 0.0000 0.0000 1.4389 0.0375 0.9865 0.0000 0.0000 c 1.4266 0.0000 0.0000 0.0000 1.3549 --- 0.7239 0.0000 0.0000 i 0.0554 0.0000 0.0000 0.0000 0.0840 --- 0.2626 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.0060 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7239 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2626 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9960 0.0000 0.0000 0.0026 1.2140 c 0.0000 0.0000 0.0000 0.0000 0.9108 0.0000 0.0000 --- 0.6408 i 0.0000 0.0000 0.0000 0.0000 0.0852 0.0000 0.0000 --- 0.5732 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2140 1.7973 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6408 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5732 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9882 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4815 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5067 11. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7851 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0807 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7045 0.0000 12. H t 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7294 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2575 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9879 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7435 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2444 2. C t 0.0000 0.0000 0.0000 0.0000 0.9878 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7457 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2421 0.0000 3. C t 0.0000 0.0000 0.0000 0.9879 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7441 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2439 0.0000 0.0000 4. C t 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7294 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2575 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 1.7851 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0807 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7045 0.0000 0.0000 0.0000 0.0000 9. O t 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4815 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5067 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 0.0000 2.2106 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0055 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9371 3.5937 0.3434 2. C 3.9304 3.6028 0.3276 3. C 3.9385 3.5971 0.3413 4. C 3.9044 3.5150 0.3894 5. C 3.8771 3.6317 0.2454 6. C 3.9073 3.5054 0.4020 7. H 0.9865 0.7239 0.2626 8. C 3.9951 2.6322 1.3629 9. O 2.2022 1.1223 1.0799 10. H 0.9882 0.4815 0.5067 11. O 1.7851 1.0807 0.7045 12. H 0.9869 0.7294 0.2575 13. H 0.9879 0.7441 0.2439 14. H 0.9878 0.7457 0.2421 15. H 0.9879 0.7435 0.2444 $NRTSTR STR ! Wgt = 24.19% LONE 9 2 11 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 8 S 6 7 S 8 9 D 8 11 S 9 10 END END STR ! Wgt = 23.64% LONE 9 2 11 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 D 5 6 S 5 8 S 6 7 S 8 9 D 8 11 S 9 10 END END STR ! Wgt = 9.13% LONE 9 1 11 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 8 S 6 7 D 8 9 S 8 11 S 9 10 END END STR ! Wgt = 9.06% LONE 9 1 11 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 D 5 6 S 5 8 S 6 7 D 8 9 S 8 11 S 9 10 END END $END Maximum scratch memory used by NBO was 2731989 words Maximum scratch memory used by G09NBO was 121131 words Read Unf file /scratch/webmo-13362/113996/Gau-9089.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H6O2 benzoic acid NAtoms= 15 NBasis= 147 NBsUse= 147 ICharg= 0 Multip= 1 NE= 64 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= 15 LenBuf= 4000 N= 15 0 0 0 0 Recovered energy= -420.822119347 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C7H6O2\BESSELMAN\25-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C7H6O2 benzoic acid\\0,1\C\C,1,1.39765755\C,2,1.39711364,1,120.1436299 \C,3,1.393732955,2,120.1109689,1,0.,0\C,4,1.402041581,3,119.8232114,2, 0.,0\C,1,1.392249461,2,119.9501772,3,0.,0\H,6,1.085059391,1,121.31578, 2,180.,0\C,5,1.486318151,6,117.8737556,1,180.,0\O,8,1.359033471,5,113. 1173732,6,180.,0\H,9,0.974976024,8,105.495294,5,180.,0\O,8,1.2151673,5 ,125.041044,6,0.,0\H,4,1.084371722,5,119.6570961,6,180.,0\H,3,1.086455 211,4,119.8097746,5,180.,0\H,2,1.086838566,1,119.9453142,6,180.,0\H,1, 1.086399662,2,120.1313033,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A '\HF=-420.8221193\RMSD=6.854e-09\Dipole=-0.2176441,0.,0.7224595\Quadru pole=6.1122038,-3.2614612,-2.8507426,0.,0.1444294,0.\PG=CS [SG(C7H6O2) ]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 23.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:28:09 2017.