Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200506/Gau-4782.inp" -scrdir="/scratch/webmo-13362/200506/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4783. 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 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/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=-55/1,2,3; 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; ------------ 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 O 8 B9 5 A8 6 D7 0 H 10 B10 8 A9 5 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 1.39422 B2 1.39336 B3 1.39076 B4 1.39614 B5 1.38924 B6 1.08513 B7 1.48759 B8 1.20743 B9 1.34888 B10 0.97245 B11 1.08456 B12 1.08531 B13 1.08591 B14 1.08541 A1 120.26726 A2 120.06191 A3 119.58259 A4 119.87716 A5 121.55518 A6 117.71109 A7 124.7888 A8 113.00151 A9 106.09937 A10 119.66343 A11 119.8618 A12 119.8575 A13 120.14417 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. 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 1.394223 3 6 0 1.203423 0.000000 2.096524 4 6 0 2.411829 0.000000 1.408077 5 6 0 2.409679 0.000000 0.011940 6 6 0 1.204600 0.000000 -0.692037 7 1 0 1.236376 0.000000 -1.776705 8 6 0 3.671278 0.000000 -0.776288 9 8 0 3.730099 0.000000 -1.982286 10 8 0 4.776189 0.000000 -0.002564 11 1 0 5.533009 0.000000 -0.613212 12 1 0 3.355080 0.000000 1.943377 13 1 0 1.199806 0.000000 3.181830 14 1 0 -0.941769 0.000000 1.934835 15 1 0 -0.938625 0.000000 -0.545069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394223 0.000000 3 C 2.417363 1.393361 0.000000 4 C 2.792777 2.411869 1.390757 0.000000 5 C 2.409709 2.777996 2.408432 1.396138 0.000000 6 C 1.389236 2.409054 2.788562 2.422371 1.395636 7 H 2.164557 3.403441 3.873370 3.394780 2.139134 8 C 3.752453 4.264903 3.787263 2.521440 1.487594 9 O 4.224109 5.031347 4.797998 3.637636 2.391746 10 O 4.776189 4.976243 4.143770 2.753199 2.366554 11 H 5.566886 5.885914 5.107640 3.718517 3.185279 12 H 3.877277 3.399725 2.157100 1.084559 2.150402 13 H 3.400526 2.152922 1.085312 2.148302 3.392933 14 H 2.151863 1.085906 2.151277 3.394716 3.863901 15 H 1.085411 2.154500 3.400939 3.878186 3.394319 6 7 8 9 10 6 C 0.000000 7 H 1.085134 0.000000 8 C 2.468117 2.632410 0.000000 9 O 2.835998 2.502182 1.207432 0.000000 10 O 3.637529 3.959527 1.348879 2.239108 0.000000 11 H 4.329127 4.451379 1.868859 2.263813 0.972454 12 H 3.401466 4.281112 2.737984 3.943536 2.409614 13 H 3.873870 4.958671 4.666355 5.750694 4.788620 14 H 3.392250 4.303469 5.350738 6.096736 6.037264 15 H 2.148258 2.499511 4.615698 4.884933 5.740506 11 12 13 14 15 11 H 0.000000 12 H 3.358500 0.000000 13 H 5.760121 2.485754 0.000000 14 H 6.958110 4.296857 2.478173 0.000000 15 H 6.471993 4.962687 4.296820 2.479906 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 1.416089 -1.731883 0.000000 2 6 0 0.283966 -2.545612 0.000000 3 6 0 -0.988680 -1.978314 0.000000 4 6 0 -1.134932 -0.595268 0.000000 5 6 0 0.000000 0.217832 0.000000 6 6 0 1.274973 -0.349833 0.000000 7 1 0 2.137189 0.309029 0.000000 8 6 0 -0.096275 1.702307 0.000000 9 8 0 0.848678 2.453943 0.000000 10 8 0 -1.369420 2.147927 0.000000 11 1 0 -1.315281 3.118873 0.000000 12 1 0 -2.120123 -0.141764 0.000000 13 1 0 -1.867848 -2.614683 0.000000 14 1 0 0.394641 -3.625863 0.000000 15 1 0 2.406513 -2.175930 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903834 1.2315794 0.9354453 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 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 **** 11 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 **** 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 405.6628047797 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.52D-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= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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'. 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(RM062X) = -420.647286355 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0084 ********************************************************************** 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 -- -19.68738 -19.63129 -10.68644 -10.56792 -10.56413 Alpha occ. eigenvalues -- -10.56348 -10.56109 -10.56005 -10.55945 -1.23386 Alpha occ. eigenvalues -- -1.13546 -0.97071 -0.86811 -0.85101 -0.74986 Alpha occ. eigenvalues -- -0.69903 -0.66800 -0.61239 -0.57544 -0.55508 Alpha occ. eigenvalues -- -0.53273 -0.52492 -0.51161 -0.49667 -0.47318 Alpha occ. eigenvalues -- -0.44218 -0.42317 -0.40860 -0.39137 -0.35224 Alpha occ. eigenvalues -- -0.31450 -0.31264 Alpha virt. eigenvalues -- -0.01005 0.02762 0.10828 0.12125 0.14282 Alpha virt. eigenvalues -- 0.18862 0.20372 0.22608 0.23009 0.23535 Alpha virt. eigenvalues -- 0.29538 0.32151 0.33560 0.34318 0.34535 Alpha virt. eigenvalues -- 0.40874 0.42373 0.53187 0.55443 0.58091 Alpha virt. eigenvalues -- 0.59368 0.59602 0.61192 0.63645 0.64163 Alpha virt. eigenvalues -- 0.64241 0.65626 0.66207 0.67481 0.68859 Alpha virt. eigenvalues -- 0.70805 0.75099 0.75392 0.80976 0.81847 Alpha virt. eigenvalues -- 0.86369 0.88246 0.89705 0.90143 0.90981 Alpha virt. eigenvalues -- 0.92497 0.95645 0.98159 0.99291 1.00625 Alpha virt. eigenvalues -- 1.02252 1.05039 1.09765 1.11763 1.12924 Alpha virt. eigenvalues -- 1.14390 1.19726 1.22375 1.29711 1.31289 Alpha virt. eigenvalues -- 1.35206 1.35548 1.39126 1.45604 1.47481 Alpha virt. eigenvalues -- 1.48065 1.49502 1.53121 1.53673 1.55315 Alpha virt. eigenvalues -- 1.56604 1.72315 1.74225 1.80578 1.81559 Alpha virt. eigenvalues -- 1.83171 1.88001 1.91986 1.92380 1.95163 Alpha virt. eigenvalues -- 1.96061 1.98544 2.03332 2.06598 2.09895 Alpha virt. eigenvalues -- 2.11951 2.17861 2.18388 2.18615 2.19087 Alpha virt. eigenvalues -- 2.30607 2.32066 2.33235 2.34456 2.43615 Alpha virt. eigenvalues -- 2.51782 2.53222 2.61744 2.63600 2.64134 Alpha virt. eigenvalues -- 2.69946 2.73282 2.75713 2.76451 2.78730 Alpha virt. eigenvalues -- 2.85485 2.91564 3.01977 3.13018 3.18951 Alpha virt. eigenvalues -- 3.44470 3.89171 4.10411 4.13029 4.13814 Alpha virt. eigenvalues -- 4.25901 4.34084 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0.00000 -0.00015 0.00032 0.00019 -0.00002 130 3PY 0.00000 -0.00004 0.00002 0.00000 -0.00003 131 3PZ -0.01113 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 137 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2S 0.00000 0.00006 -0.00008 0.00001 0.00005 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 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 121 122 123 124 125 121 4XZ 0.00169 122 4YZ 0.00000 0.00101 123 10 O 1S 0.00000 0.00000 2.07779 124 2S 0.00000 0.00000 -0.04223 0.50344 125 2PX 0.00000 0.00000 0.00000 0.00000 0.64687 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 -0.04087 0.43740 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.21432 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ -0.00015 -0.00002 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.00033 -0.00268 0.00000 133 4YY 0.00000 0.00000 -0.00058 0.00702 0.00000 134 4ZZ 0.00000 0.00000 -0.00027 -0.00412 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 -0.00106 0.01796 0.00034 139 2S 0.00000 0.00000 0.00090 -0.01121 -0.00019 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 -0.00003 0.00036 0.00017 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 2PY 0.59314 127 2PZ 0.00000 0.76838 128 3S 0.00000 0.00000 0.72222 129 3PX 0.00000 0.00000 0.00000 0.28885 130 3PY 0.17146 0.00000 0.00000 0.00000 0.19903 131 3PZ 0.00000 0.28873 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.00619 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00504 0.00000 0.00000 134 4ZZ 0.00000 0.00000 -0.00537 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.08636 0.00000 0.01386 0.00093 0.10233 139 2S 0.01997 0.00000 -0.04976 -0.00035 0.03676 140 12 H 1S 0.00000 0.00000 -0.00001 -0.00024 -0.00008 141 2S 0.00047 0.00000 0.00278 0.00054 0.00250 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 3PZ 0.43409 132 4XX 0.00000 0.00205 133 4YY 0.00000 -0.00039 0.00363 134 4ZZ 0.00000 -0.00014 -0.00007 0.00057 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00167 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 -0.00058 0.01282 -0.00077 0.00044 139 2S 0.00000 -0.00087 0.00488 0.00001 0.00003 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00006 -0.00008 -0.00001 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 4XZ 0.00173 137 4YZ 0.00000 0.00047 138 11 H 1S 0.00000 0.00000 0.18283 139 2S 0.00000 0.00000 0.04651 0.04602 140 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.21009 141 2S 0.00000 0.00000 -0.00002 -0.00017 0.09254 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 143 2S 0.00000 0.00000 0.00000 0.00000 -0.00068 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 0.11284 142 13 H 1S -0.00062 0.21241 143 2S -0.00275 0.09940 0.12267 144 14 H 1S 0.00000 -0.00001 -0.00071 0.21272 145 2S -0.00013 -0.00070 -0.00305 0.09978 0.12351 146 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00070 147 2S 0.00001 0.00000 -0.00014 -0.00070 -0.00302 146 147 146 15 H 1S 0.21235 147 2S 0.09908 0.12189 Gross orbital populations: 1 1 1 C 1S 1.99354 2 2S 0.69467 3 2PX 0.74742 4 2PY 0.75341 5 2PZ 0.55505 6 3S 0.51682 7 3PX 0.25756 8 3PY 0.19922 9 3PZ 0.43656 10 4XX 0.01423 11 4YY 0.00515 12 4ZZ -0.02068 13 4XY 0.01206 14 4XZ 0.00271 15 4YZ 0.00507 16 2 C 1S 1.99355 17 2S 0.69827 18 2PX 0.75737 19 2PY 0.74777 20 2PZ 0.53987 21 3S 0.51124 22 3PX 0.18314 23 3PY 0.27619 24 3PZ 0.42402 25 4XX 0.00380 26 4YY 0.01734 27 4ZZ -0.02028 28 4XY 0.00987 29 4XZ 0.00615 30 4YZ 0.00209 31 3 C 1S 1.99354 32 2S 0.69460 33 2PX 0.74871 34 2PY 0.75121 35 2PZ 0.55584 36 3S 0.51678 37 3PX 0.23632 38 3PY 0.21962 39 3PZ 0.43725 40 4XX 0.01113 41 4YY 0.00696 42 4ZZ -0.02070 43 4XY 0.01332 44 4XZ 0.00333 45 4YZ 0.00446 46 4 C 1S 1.99357 47 2S 0.69782 48 2PX 0.75234 49 2PY 0.75913 50 2PZ 0.53858 51 3S 0.50965 52 3PX 0.28623 53 3PY 0.19560 54 3PZ 0.41797 55 4XX 0.01377 56 4YY 0.00488 57 4ZZ -0.02034 58 4XY 0.01246 59 4XZ 0.00285 60 4YZ 0.00566 61 5 C 1S 1.99357 62 2S 0.69454 63 2PX 0.77037 64 2PY 0.71752 65 2PZ 0.58909 66 3S 0.48461 67 3PX 0.10718 68 3PY 0.18359 69 3PZ 0.44578 70 4XX 0.00597 71 4YY 0.00943 72 4ZZ -0.02061 73 4XY 0.00965 74 4XZ 0.00641 75 4YZ 0.00287 76 6 C 1S 1.99358 77 2S 0.69860 78 2PX 0.75245 79 2PY 0.76267 80 2PZ 0.53544 81 3S 0.51636 82 3PX 0.27624 83 3PY 0.20468 84 3PZ 0.40998 85 4XX 0.01027 86 4YY 0.00732 87 4ZZ -0.02009 88 4XY 0.01339 89 4XZ 0.00358 90 4YZ 0.00494 91 7 H 1S 0.51993 92 2S 0.27911 93 8 C 1S 1.99372 94 2S 0.71613 95 2PX 0.65920 96 2PY 0.75020 97 2PZ 0.48893 98 3S 0.25807 99 3PX 0.00555 100 3PY 0.16553 101 3PZ 0.27761 102 4XX 0.03348 103 4YY 0.02162 104 4ZZ -0.02244 105 4XY 0.03087 106 4XZ 0.02542 107 4YZ 0.01128 108 9 O 1S 1.99437 109 2S 0.89951 110 2PX 0.98935 111 2PY 1.02921 112 2PZ 0.84037 113 3S 1.02211 114 3PX 0.53621 115 3PY 0.58487 116 3PZ 0.58198 117 4XX -0.00217 118 4YY -0.00620 119 4ZZ -0.00764 120 4XY 0.00886 121 4XZ 0.00730 122 4YZ 0.00449 123 10 O 1S 1.99418 124 2S 0.89941 125 2PX 0.95370 126 2PY 0.88836 127 2PZ 1.07561 128 3S 0.96232 129 3PX 0.55442 130 3PY 0.51057 131 3PZ 0.74611 132 4XX 0.00521 133 4YY 0.02986 134 4ZZ -0.01027 135 4XY 0.00407 136 4XZ 0.00506 137 4YZ 0.00029 138 11 H 1S 0.45441 139 2S 0.10837 140 12 H 1S 0.52202 141 2S 0.28185 142 13 H 1S 0.52676 143 2S 0.30121 144 14 H 1S 0.52707 145 2S 0.30086 146 15 H 1S 0.52658 147 2S 0.30004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903028 0.549343 -0.032296 -0.040791 -0.026892 0.515258 2 C 0.549343 4.861059 0.554429 -0.040404 -0.036429 -0.037536 3 C -0.032296 0.554429 4.888994 0.524422 -0.021512 -0.041892 4 C -0.040791 -0.040404 0.524422 4.965644 0.525539 -0.072248 5 C -0.026892 -0.036429 -0.021512 0.525539 4.965581 0.537733 6 C 0.515258 -0.037536 -0.041892 -0.072248 0.537733 4.963937 7 H -0.037625 0.003813 0.000208 0.004776 -0.037819 0.366176 8 C 0.006684 0.000194 0.004304 -0.036518 0.312711 -0.042541 9 O 0.000845 -0.000013 -0.000063 0.003956 -0.101867 0.002606 10 O -0.000051 -0.000004 0.000298 0.000828 -0.102450 0.004438 11 H 0.000002 0.000001 0.000008 -0.000467 0.011016 -0.000244 12 H 0.000204 0.003922 -0.039320 0.366158 -0.032469 0.004786 13 H 0.003938 -0.038772 0.369483 -0.035536 0.003077 0.000695 14 H -0.038610 0.369841 -0.038604 0.004097 0.000584 0.004007 15 H 0.369763 -0.039044 0.003915 0.000719 0.003165 -0.035776 7 8 9 10 11 12 1 C -0.037625 0.006684 0.000845 -0.000051 0.000002 0.000204 2 C 0.003813 0.000194 -0.000013 -0.000004 0.000001 0.003922 3 C 0.000208 0.004304 -0.000063 0.000298 0.000008 -0.039320 4 C 0.004776 -0.036518 0.003956 0.000828 -0.000467 0.366158 5 C -0.037819 0.312711 -0.101867 -0.102450 0.011016 -0.032469 6 C 0.366176 -0.042541 0.002606 0.004438 -0.000244 0.004786 7 H 0.501512 -0.008457 0.010251 0.000280 -0.000020 -0.000133 8 C -0.008457 4.314570 0.592652 0.291543 -0.010380 -0.009327 9 O 0.010251 0.592652 8.066247 -0.100480 0.008381 0.000089 10 O 0.000280 0.291543 -0.100480 8.285376 0.232791 0.006318 11 H -0.000020 -0.010380 0.008381 0.232791 0.321878 -0.000180 12 H -0.000133 -0.009327 0.000089 0.006318 -0.000180 0.508002 13 H 0.000015 -0.000119 0.000000 -0.000002 0.000000 -0.004062 14 H -0.000131 0.000008 0.000000 0.000000 0.000000 -0.000135 15 H -0.003803 -0.000146 0.000001 0.000000 0.000000 0.000015 13 14 15 1 C 0.003938 -0.038610 0.369763 2 C -0.038772 0.369841 -0.039044 3 C 0.369483 -0.038604 0.003915 4 C -0.035536 0.004097 0.000719 5 C 0.003077 0.000584 0.003165 6 C 0.000695 0.004007 -0.035776 7 H 0.000015 -0.000131 -0.003803 8 C -0.000119 0.000008 -0.000146 9 O 0.000000 0.000000 0.000001 10 O -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H -0.004062 -0.000135 0.000015 13 H 0.533874 -0.004477 -0.000145 14 H -0.004477 0.535783 -0.004437 15 H -0.000145 -0.004437 0.532397 Mulliken charges: 1 1 C -0.172800 2 C -0.150399 3 C -0.172375 4 C -0.170176 5 C 0.000032 6 C -0.169400 7 H 0.200958 8 C 0.584824 9 O -0.482605 10 O -0.618886 11 H 0.437215 12 H 0.196132 13 H 0.172030 14 H 0.172073 15 H 0.173375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000576 2 C 0.021675 3 C -0.000345 4 C 0.025956 5 C 0.000032 6 C 0.031557 8 C 0.584824 9 O -0.482605 10 O -0.181671 Electronic spatial extent (au): = 1170.6000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1861 Y= -1.4008 Z= 0.0000 Tot= 1.8355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9919 YY= -44.2529 ZZ= -53.5524 XY= -5.8806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6072 YY= 4.3462 ZZ= -4.9533 XY= -5.8806 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0459 YYY= 17.3439 ZZZ= 0.0000 XYY= -22.3681 XXY= -1.8791 XXZ= 0.0000 XZZ= -1.2753 YZZ= 11.8630 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.9368 YYYY= -890.5514 ZZZZ= -51.3508 XXXY= 34.1917 XXXZ= 0.0000 YYYX= -41.9244 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -219.6142 XXZZ= -80.1366 YYZZ= -190.3422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.2424 N-N= 4.056628047797D+02 E-N=-1.792003476929D+03 KE= 4.171496522745D+02 Symmetry A' KE= 4.026166034986D+02 Symmetry A" KE= 1.453304877584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.687380 29.104899 2 O -19.631289 29.106980 3 O -10.686445 15.935339 4 O -10.567921 15.927721 5 O -10.564127 15.927122 6 O -10.563483 15.929092 7 O -10.561089 15.926949 8 O -10.560053 15.932045 9 O -10.559455 15.933977 10 O -1.233860 2.467985 11 O -1.135461 2.813713 12 O -0.970706 1.481811 13 O -0.868109 1.615865 14 O -0.851013 1.585083 15 O -0.749858 1.735172 16 O -0.699029 1.463038 17 O -0.668001 1.672594 18 O -0.612387 1.249169 19 O -0.575442 2.186998 20 O -0.555081 1.630996 21 O -0.532734 1.619932 22 O -0.524924 1.449931 23 O -0.511610 1.620081 24 O -0.496668 1.245979 25 O -0.473185 2.006160 26 O -0.442179 1.048230 27 O -0.423172 1.561986 28 O -0.408596 1.422181 29 O -0.391373 2.272878 30 O -0.352238 2.375435 31 O -0.314495 1.186513 32 O -0.312644 1.138971 33 V -0.010055 1.543944 34 V 0.027624 1.310123 35 V 0.108275 1.881166 36 V 0.121254 1.183692 37 V 0.142818 1.006084 38 V 0.188621 0.946800 39 V 0.203723 1.092066 40 V 0.226078 1.766132 41 V 0.230086 1.124581 42 V 0.235346 1.264463 43 V 0.295378 2.294683 44 V 0.321509 1.960822 45 V 0.335603 1.561765 46 V 0.343184 1.579723 47 V 0.345349 1.642322 48 V 0.408736 1.579341 49 V 0.423725 2.123643 50 V 0.531873 2.007386 51 V 0.554429 1.989238 52 V 0.580914 2.183099 53 V 0.593679 2.016801 54 V 0.596022 2.210359 55 V 0.611924 2.278203 56 V 0.636447 2.174782 57 V 0.641634 2.177533 58 V 0.642411 2.055810 59 V 0.656257 2.182180 60 V 0.662066 2.008328 61 V 0.674809 2.070927 62 V 0.688588 2.144675 63 V 0.708049 2.273309 64 V 0.750992 3.016692 65 V 0.753919 2.254953 66 V 0.809761 2.439223 67 V 0.818465 2.322149 68 V 0.863690 2.910722 69 V 0.882456 2.732580 70 V 0.897051 2.889336 71 V 0.901432 2.754794 72 V 0.909806 2.568161 73 V 0.924972 2.407991 74 V 0.956454 2.832453 75 V 0.981593 2.815452 76 V 0.992906 2.854080 77 V 1.006252 3.497277 78 V 1.022523 2.665101 79 V 1.050386 2.495676 80 V 1.097646 2.422939 81 V 1.117629 3.456129 82 V 1.129236 2.488322 83 V 1.143902 2.479705 84 V 1.197261 2.519186 85 V 1.223750 2.676992 86 V 1.297105 2.396745 87 V 1.312885 2.919693 88 V 1.352057 2.440647 89 V 1.355483 2.891901 90 V 1.391258 2.921683 91 V 1.456037 2.612838 92 V 1.474811 2.602788 93 V 1.480653 2.665737 94 V 1.495019 2.686974 95 V 1.531208 2.687414 96 V 1.536734 2.677242 97 V 1.553152 2.692908 98 V 1.566042 2.701384 99 V 1.723145 3.125787 100 V 1.742254 2.788987 101 V 1.805776 3.038236 102 V 1.815587 3.063988 103 V 1.831712 2.872627 104 V 1.880010 3.248234 105 V 1.919864 3.178436 106 V 1.923800 3.422374 107 V 1.951631 3.092858 108 V 1.960605 3.382147 109 V 1.985441 3.442083 110 V 2.033322 3.525225 111 V 2.065980 3.525580 112 V 2.098948 3.643711 113 V 2.119510 3.503867 114 V 2.178613 3.344036 115 V 2.183879 3.600717 116 V 2.186148 3.389132 117 V 2.190867 3.579988 118 V 2.306073 3.524220 119 V 2.320664 3.541183 120 V 2.332346 3.552424 121 V 2.344560 3.723116 122 V 2.436145 3.925517 123 V 2.517819 3.742883 124 V 2.532218 4.262379 125 V 2.617443 4.199182 126 V 2.635998 4.330257 127 V 2.641345 3.883508 128 V 2.699458 4.345752 129 V 2.732819 3.978467 130 V 2.757129 4.545476 131 V 2.764506 4.574870 132 V 2.787298 4.507158 133 V 2.854845 4.662390 134 V 2.915644 4.731549 135 V 3.019773 5.031372 136 V 3.130177 4.850591 137 V 3.189511 5.170388 138 V 3.444700 5.289060 139 V 3.891709 10.416414 140 V 4.104110 10.216220 141 V 4.130287 10.285456 142 V 4.138135 10.206256 143 V 4.259006 10.427276 144 V 4.340843 10.292528 145 V 4.409248 10.617071 146 V 4.514242 11.130143 147 V 4.738580 10.506251 Total kinetic energy from orbitals= 4.171496522745D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200506/Gau-4783.EIn" output file "/scratch/webmo-13362/200506/Gau-4783.EOu" message file "/scratch/webmo-13362/200506/Gau-4783.EMs" fchk file "/scratch/webmo-13362/200506/Gau-4783.EFC" mat. el file "/scratch/webmo-13362/200506/Gau-4783.EUF" Writing Wrt12E file "/scratch/webmo-13362/200506/Gau-4783.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 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Benzoic acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.55956 2 C 1 s Val( 2s) 0.96628 -0.11210 3 C 1 s Ryd( 3s) 0.00057 1.34438 4 C 1 s Ryd( 4s) 0.00004 3.97980 5 C 1 px Val( 2p) 1.18186 -0.05399 6 C 1 px Ryd( 3p) 0.00504 1.09491 7 C 1 py Val( 2p) 1.08441 -0.01793 8 C 1 py Ryd( 3p) 0.00438 0.80368 9 C 1 pz Val( 2p) 0.99860 -0.11474 10 C 1 pz Ryd( 3p) 0.00061 0.66868 11 C 1 dxy Ryd( 3d) 0.00082 2.39918 12 C 1 dxz Ryd( 3d) 0.00040 1.86099 13 C 1 dyz Ryd( 3d) 0.00048 1.95795 14 C 1 dx2y2 Ryd( 3d) 0.00079 2.40613 15 C 1 dz2 Ryd( 3d) 0.00068 2.27732 16 C 2 s Cor( 1s) 2.00000 -10.56403 17 C 2 s Val( 2s) 0.97042 -0.11785 18 C 2 s Ryd( 3s) 0.00051 1.33526 19 C 2 s Ryd( 4s) 0.00004 3.98256 20 C 2 px Val( 2p) 1.06297 -0.01200 21 C 2 px Ryd( 3p) 0.00402 0.73799 22 C 2 py Val( 2p) 1.20311 -0.06314 23 C 2 py Ryd( 3p) 0.00514 1.15191 24 C 2 pz Val( 2p) 0.96967 -0.11449 25 C 2 pz Ryd( 3p) 0.00059 0.66780 26 C 2 dxy Ryd( 3d) 0.00070 2.40579 27 C 2 dxz Ryd( 3d) 0.00054 1.97490 28 C 2 dyz Ryd( 3d) 0.00037 1.83458 29 C 2 dx2y2 Ryd( 3d) 0.00094 2.38747 30 C 2 dz2 Ryd( 3d) 0.00067 2.26352 31 C 3 s Cor( 1s) 2.00000 -10.56010 32 C 3 s Val( 2s) 0.96577 -0.11277 33 C 3 s Ryd( 3s) 0.00060 1.31706 34 C 3 s Ryd( 4s) 0.00004 4.00728 35 C 3 px Val( 2p) 1.15656 -0.04578 36 C 3 px Ryd( 3p) 0.00496 1.01927 37 C 3 py Val( 2p) 1.10887 -0.02751 38 C 3 py Ryd( 3p) 0.00458 0.87924 39 C 3 pz Val( 2p) 1.00019 -0.11553 40 C 3 pz Ryd( 3p) 0.00064 0.66785 41 C 3 dxy Ryd( 3d) 0.00090 2.39132 42 C 3 dxz Ryd( 3d) 0.00041 1.88565 43 C 3 dyz Ryd( 3d) 0.00046 1.93106 44 C 3 dx2y2 Ryd( 3d) 0.00072 2.41199 45 C 3 dz2 Ryd( 3d) 0.00068 2.27559 46 C 4 s Cor( 1s) 2.00000 -10.56344 47 C 4 s Val( 2s) 0.95991 -0.10377 48 C 4 s Ryd( 3s) 0.00057 1.40311 49 C 4 s Ryd( 4s) 0.00004 3.94541 50 C 4 px Val( 2p) 1.18300 -0.05349 51 C 4 px Ryd( 3p) 0.00496 1.09725 52 C 4 py Val( 2p) 1.08760 -0.02081 53 C 4 py Ryd( 3p) 0.00401 0.88237 54 C 4 pz Val( 2p) 0.95844 -0.11288 55 C 4 pz Ryd( 3p) 0.00061 0.67104 56 C 4 dxy Ryd( 3d) 0.00087 2.40359 57 C 4 dxz Ryd( 3d) 0.00038 1.87245 58 C 4 dyz Ryd( 3d) 0.00052 1.95047 59 C 4 dx2y2 Ryd( 3d) 0.00073 2.44175 60 C 4 dz2 Ryd( 3d) 0.00066 2.28935 61 C 5 s Cor( 1s) 2.00000 -10.56784 62 C 5 s Val( 2s) 0.91247 -0.08925 63 C 5 s Ryd( 3s) 0.00083 1.09155 64 C 5 s Ryd( 4s) 0.00006 4.27294 65 C 5 px Val( 2p) 1.11132 -0.03183 66 C 5 px Ryd( 3p) 0.00524 1.13383 67 C 5 py Val( 2p) 1.08865 -0.05417 68 C 5 py Ryd( 3p) 0.00495 1.35148 69 C 5 pz Val( 2p) 1.05832 -0.12255 70 C 5 pz Ryd( 3p) 0.00068 0.74340 71 C 5 dxy Ryd( 3d) 0.00053 2.52283 72 C 5 dxz Ryd( 3d) 0.00061 1.97424 73 C 5 dyz Ryd( 3d) 0.00021 1.92916 74 C 5 dx2y2 Ryd( 3d) 0.00090 2.49908 75 C 5 dz2 Ryd( 3d) 0.00053 2.34133 76 C 6 s Cor( 1s) 2.00000 -10.56098 77 C 6 s Val( 2s) 0.96102 -0.10169 78 C 6 s Ryd( 3s) 0.00064 1.33372 79 C 6 s Ryd( 4s) 0.00004 4.01498 80 C 6 px Val( 2p) 1.15254 -0.04162 81 C 6 px Ryd( 3p) 0.00487 1.00303 82 C 6 py Val( 2p) 1.11703 -0.02703 83 C 6 py Ryd( 3p) 0.00479 0.98210 84 C 6 pz Val( 2p) 0.94838 -0.10976 85 C 6 pz Ryd( 3p) 0.00053 0.67203 86 C 6 dxy Ryd( 3d) 0.00090 2.40618 87 C 6 dxz Ryd( 3d) 0.00040 1.89797 88 C 6 dyz Ryd( 3d) 0.00050 1.92843 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.43941 90 C 6 dz2 Ryd( 3d) 0.00065 2.28958 91 H 7 s Val( 1s) 0.73155 0.14714 92 H 7 s Ryd( 2s) 0.00122 0.64832 93 C 8 s Cor( 1s) 2.00000 -10.68641 94 C 8 s Val( 2s) 0.77470 -0.09381 95 C 8 s Ryd( 3s) 0.00403 1.52596 96 C 8 s Ryd( 4s) 0.00039 3.11082 97 C 8 px Val( 2p) 0.68132 0.06475 98 C 8 px Ryd( 3p) 0.01764 0.87153 99 C 8 py Val( 2p) 0.89326 0.01027 100 C 8 py Ryd( 3p) 0.00936 0.76433 101 C 8 pz Val( 2p) 0.75844 -0.11639 102 C 8 pz Ryd( 3p) 0.00073 0.62549 103 C 8 dxy Ryd( 3d) 0.00217 2.55706 104 C 8 dxz Ryd( 3d) 0.00318 2.13531 105 C 8 dyz Ryd( 3d) 0.00136 2.01293 106 C 8 dx2y2 Ryd( 3d) 0.00436 2.63576 107 C 8 dz2 Ryd( 3d) 0.00038 2.37445 108 O 9 s Cor( 1s) 2.00000 -19.63105 109 O 9 s Val( 2s) 1.70053 -0.75663 110 O 9 s Ryd( 3s) 0.00035 2.06584 111 O 9 s Ryd( 4s) 0.00008 3.68334 112 O 9 px Val( 2p) 1.69331 -0.33332 113 O 9 px Ryd( 3p) 0.00116 1.34616 114 O 9 py Val( 2p) 1.74960 -0.33197 115 O 9 py Ryd( 3p) 0.00112 1.34470 116 O 9 pz Val( 2p) 1.45043 -0.28054 117 O 9 pz Ryd( 3p) 0.00054 1.10869 118 O 9 dxy Ryd( 3d) 0.00457 2.47648 119 O 9 dxz Ryd( 3d) 0.00305 1.99011 120 O 9 dyz Ryd( 3d) 0.00191 1.94418 121 O 9 dx2y2 Ryd( 3d) 0.00450 2.19926 122 O 9 dz2 Ryd( 3d) 0.00142 2.11091 123 O 10 s Cor( 1s) 2.00000 -19.68735 124 O 10 s Val( 2s) 1.68398 -0.85360 125 O 10 s Ryd( 3s) 0.00081 1.97313 126 O 10 s Ryd( 4s) 0.00010 3.77348 127 O 10 px Val( 2p) 1.64408 -0.39017 128 O 10 px Ryd( 3p) 0.00141 1.18320 129 O 10 py Val( 2p) 1.55900 -0.36959 130 O 10 py Ryd( 3p) 0.00079 1.38917 131 O 10 pz Val( 2p) 1.83404 -0.40267 132 O 10 pz Ryd( 3p) 0.00088 1.02854 133 O 10 dxy Ryd( 3d) 0.00232 2.18543 134 O 10 dxz Ryd( 3d) 0.00255 1.96160 135 O 10 dyz Ryd( 3d) 0.00033 1.77848 136 O 10 dx2y2 Ryd( 3d) 0.00321 2.47311 137 O 10 dz2 Ryd( 3d) 0.00197 2.19411 138 H 11 s Val( 1s) 0.48486 0.16922 139 H 11 s Ryd( 2s) 0.00268 0.67767 140 H 12 s Val( 1s) 0.73563 0.14050 141 H 12 s Ryd( 2s) 0.00082 0.64486 142 H 13 s Val( 1s) 0.75021 0.13005 143 H 13 s Ryd( 2s) 0.00067 0.61547 144 H 14 s Val( 1s) 0.75150 0.12761 145 H 14 s Ryd( 2s) 0.00067 0.61478 146 H 15 s Val( 1s) 0.74957 0.13123 147 H 15 s Ryd( 2s) 0.00067 0.61611 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24497 2.00000 4.23115 0.01382 6.24497 C 2 -0.21968 2.00000 4.20617 0.01351 6.21968 C 3 -0.24537 2.00000 4.23138 0.01399 6.24537 C 4 -0.20229 2.00000 4.18896 0.01334 6.20229 C 5 -0.18530 2.00000 4.17076 0.01454 6.18530 C 6 -0.19298 2.00000 4.17897 0.01401 6.19298 H 7 0.26723 0.00000 0.73155 0.00122 0.73277 C 8 0.84867 2.00000 3.10773 0.04361 5.15133 O 9 -0.61258 2.00000 6.59387 0.01871 8.61258 O 10 -0.73546 2.00000 6.72110 0.01436 8.73546 H 11 0.51246 0.00000 0.48486 0.00268 0.48754 H 12 0.26355 0.00000 0.73563 0.00082 0.73645 H 13 0.24913 0.00000 0.75021 0.00067 0.75087 H 14 0.24783 0.00000 0.75150 0.00067 0.75217 H 15 0.24976 0.00000 0.74957 0.00067 0.75024 ==================================================================== * Total * 0.00000 17.99997 45.83341 0.16662 64.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9999% of 18) Valence 45.83341 ( 99.6378% of 46) Natural Minimal Basis 63.83338 ( 99.7397% of 64) Natural Rydberg Basis 0.16662 ( 0.2603% 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( 3.24)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.27)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 5 [core]2s( 0.91)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.22)3p( 0.01) H 7 1s( 0.73) C 8 [core]2s( 0.77)2p( 2.33)3p( 0.03)3d( 0.01) O 9 [core]2s( 1.70)2p( 4.89)3d( 0.02) O 10 [core]2s( 1.68)2p( 5.04)3d( 0.01) H 11 1s( 0.48) H 12 1s( 0.74) H 13 1s( 0.75) H 14 1s( 0.75) 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 58.32121 5.67879 9 15 0 8 7 7 2 2 1.89 58.32121 5.67879 9 15 0 8 7 7 3 2 1.88 59.13985 4.86015 9 16 0 7 6 6 4 2 1.85 59.90439 4.09561 9 17 0 6 4 4 5 2 1.83 60.43657 3.56343 9 16 0 7 3 4 6 2 1.65 61.08755 2.91245 9 17 0 6 2 4 7 2 1.64 62.32447 1.67553 9 19 0 4 0 4 8 2 1.54 62.32447 1.67553 9 19 0 4 0 4 9 2 1.52 62.32447 1.67553 9 19 0 4 0 4 10 2 1.51 61.84866 2.15134 9 18 0 5 0 5 11 2 1.46 61.84866 2.15134 9 18 0 5 0 5 12 2 1.45 61.31737 2.68263 9 17 0 6 0 5 13 2 1.41 61.31737 2.68263 9 17 0 6 0 5 14 2 1.40 60.72918 3.27082 9 16 0 7 0 6 15 2 1.64 62.32447 1.67553 9 19 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 44.32450 ( 96.358% of 46) ================== ============================= Total Lewis 62.32447 ( 97.382% of 64) ----------------------------------------------------- Valence non-Lewis 1.56903 ( 2.452% of 64) Rydberg non-Lewis 0.10650 ( 0.166% of 64) ================== ============================= Total non-Lewis 1.67553 ( 2.618% 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 10 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. (1.97731) LP ( 1) O 9 s( 57.84%)p 0.73( 42.11%)d 0.00( 0.06%) 0.0000 0.7605 0.0059 -0.0001 0.5054 -0.0030 0.4070 -0.0003 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0049 0.0126 11. (1.85473) LP ( 2) O 9 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0011 0.0018 0.0007 0.6254 0.0063 -0.7787 -0.0081 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0476 0.0006 12. (1.97743) LP ( 1) O 10 s( 43.79%)p 1.28( 56.13%)d 0.00( 0.09%) 0.0000 0.6617 0.0020 0.0014 -0.6510 0.0021 -0.3707 0.0049 0.0000 0.0000 -0.0238 0.0000 0.0000 -0.0145 0.0101 13. (1.83699) LP ( 2) O 10 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0086 0.0000 0.0370 0.0128 0.0000 0.0000 14. (1.98173) BD ( 1) C 1- C 2 ( 49.97%) 0.7069* C 1 s( 35.19%)p 1.84( 64.75%)d 0.00( 0.06%) 0.0000 0.5931 -0.0088 0.0005 -0.6393 0.0054 -0.4873 -0.0367 0.0000 0.0000 0.0166 0.0000 0.0000 0.0077 -0.0155 ( 50.03%) 0.7073* C 2 s( 35.36%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 0.5946 -0.0085 0.0006 0.6639 0.0323 0.4514 -0.0168 0.0000 0.0000 0.0179 0.0000 0.0000 0.0042 -0.0155 15. (1.98051) BD ( 1) C 1- C 6 ( 49.83%) 0.7059* C 1 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0091 0.0006 -0.0596 0.0309 0.8007 0.0197 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0175 -0.0159 ( 50.17%) 0.7083* C 6 s( 35.74%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0112 -0.0003 0.1051 0.0357 -0.7935 -0.0098 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0182 -0.0152 16. (1.64922) BD ( 2) C 1- C 6 ( 51.87%) 0.7202* C 1 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 -0.0126 0.0000 -0.0142 0.0163 0.0000 0.0000 ( 48.13%) 0.6938* 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 -0.0052 0.0000 -0.0104 -0.0206 0.0000 0.0000 17. (1.98341) BD ( 1) C 1- H 15 ( 62.59%) 0.7911* C 1 s( 29.42%)p 2.40( 70.52%)d 0.00( 0.06%) 0.0000 0.5422 0.0143 -0.0009 0.7654 -0.0149 -0.3450 0.0072 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0136 -0.0144 ( 37.41%) 0.6117* H 15 s(100.00%) 1.0000 0.0016 18. (1.98176) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.39%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5948 -0.0087 0.0005 -0.7413 -0.0284 0.3078 -0.0229 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0109 -0.0155 ( 50.00%) 0.7071* C 3 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5937 -0.0088 0.0007 0.7246 0.0023 -0.3470 -0.0370 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0136 -0.0155 19. (1.64859) BD ( 2) C 2- C 3 ( 48.85%) 0.6989* 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 -0.0117 0.0000 -0.0122 0.0182 0.0000 0.0000 ( 51.15%) 0.7152* C 3 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 -0.0123 0.0000 0.0209 0.0044 0.0000 0.0000 20. (1.98365) BD ( 1) C 2- H 14 ( 62.49%) 0.7905* C 2 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0000 0.5402 0.0138 -0.0010 0.0855 -0.0016 -0.8365 0.0167 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0205 -0.0144 ( 37.51%) 0.6125* H 14 s(100.00%) 1.0000 0.0016 21. (1.98032) BD ( 1) C 3- C 4 ( 49.76%) 0.7054* C 3 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 -0.0092 0.0006 -0.1049 -0.0345 0.7962 0.0131 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0183 -0.0159 ( 50.24%) 0.7088* C 4 s( 35.69%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5973 -0.0106 -0.0006 0.0633 -0.0321 -0.7983 -0.0174 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0168 -0.0153 22. (1.98338) BD ( 1) C 3- H 13 ( 62.55%) 0.7909* C 3 s( 29.38%)p 2.40( 70.56%)d 0.00( 0.06%) 0.0000 0.5418 0.0144 -0.0011 -0.6797 0.0134 -0.4933 0.0098 0.0000 0.0000 0.0194 0.0000 0.0000 0.0064 -0.0145 ( 37.45%) 0.6120* H 13 s(100.00%) 1.0000 0.0016 23. (1.97629) BD ( 1) C 4- C 5 ( 48.71%) 0.6979* C 4 s( 34.68%)p 1.88( 65.26%)d 0.00( 0.06%) 0.0000 0.5888 -0.0081 0.0018 0.6410 -0.0041 0.4912 0.0221 0.0000 0.0000 0.0173 0.0000 0.0000 0.0074 -0.0157 ( 51.29%) 0.7162* C 5 s( 35.53%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5961 -0.0072 -0.0009 -0.6668 -0.0132 -0.4465 0.0078 0.0000 0.0000 0.0134 0.0000 0.0000 0.0060 -0.0139 24. (1.64841) BD ( 2) C 4- C 5 ( 46.11%) 0.6790* 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 -0.0007 0.0000 0.0221 0.0017 0.0000 0.0000 ( 53.89%) 0.7341* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0005 0.0000 -0.0088 -0.0090 0.0000 0.0000 25. (1.98202) BD ( 1) C 4- H 12 ( 63.28%) 0.7955* C 4 s( 29.58%)p 2.38( 70.36%)d 0.00( 0.06%) 0.0000 0.5437 0.0143 -0.0010 -0.7640 0.0124 0.3459 -0.0110 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0130 -0.0141 ( 36.72%) 0.6059* H 12 s(100.00%) 1.0000 0.0021 26. (1.97411) BD ( 1) C 5- C 6 ( 51.36%) 0.7166* C 5 s( 34.84%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 0.5903 -0.0061 -0.0010 0.7412 0.0114 -0.3188 0.0088 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0107 -0.0141 ( 48.64%) 0.6974* C 6 s( 34.55%)p 1.89( 65.39%)d 0.00( 0.06%) 0.0000 0.5877 -0.0082 0.0020 -0.7307 -0.0011 0.3457 0.0219 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0141 -0.0157 27. (1.97627) BD ( 1) C 5- C 8 ( 52.35%) 0.7236* C 5 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0000 0.5438 0.0081 0.0022 -0.0735 0.0011 0.8355 -0.0137 0.0000 0.0000 -0.0032 0.0000 0.0000 -0.0186 -0.0133 ( 47.65%) 0.6903* C 8 s( 38.98%)p 1.56( 60.97%)d 0.00( 0.05%) 0.0000 0.6237 0.0287 -0.0074 0.0638 -0.0024 -0.7780 0.0169 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0211 -0.0044 28. (1.98156) BD ( 1) C 6- H 7 ( 63.52%) 0.7970* C 6 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.06%) 0.0000 0.5445 0.0148 -0.0014 0.6734 -0.0107 0.4989 -0.0141 0.0000 0.0000 0.0195 0.0000 0.0000 0.0049 -0.0139 ( 36.48%) 0.6040* H 7 s(100.00%) 1.0000 0.0030 29. (1.99717) BD ( 1) C 8- O 9 ( 34.09%) 0.5839* C 8 s( 34.07%)p 1.93( 65.80%)d 0.00( 0.13%) 0.0000 0.5828 -0.0320 0.0052 0.6214 0.0422 0.5178 0.0445 0.0000 0.0000 0.0332 0.0000 0.0000 0.0048 -0.0139 ( 65.91%) 0.8118* O 9 s( 42.13%)p 1.36( 57.50%)d 0.01( 0.36%) 0.0000 0.6490 -0.0108 0.0004 -0.5916 0.0113 -0.4743 0.0047 0.0000 0.0000 0.0514 0.0000 0.0000 0.0127 -0.0287 30. (1.98667) BD ( 2) C 8- O 9 ( 30.20%) 0.5496* C 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0289 0.0000 0.0441 0.0353 0.0000 0.0000 ( 69.80%) 0.8354* O 9 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0070 0.0000 -0.0462 -0.0359 0.0000 0.0000 31. (1.99588) BD ( 1) C 8- O 10 ( 31.10%) 0.5577* C 8 s( 26.89%)p 2.71( 72.90%)d 0.01( 0.21%) 0.0000 0.5184 -0.0091 0.0095 -0.7775 -0.0307 0.3509 0.0169 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0320 -0.0178 ( 68.90%) 0.8301* O 10 s( 34.75%)p 1.87( 65.08%)d 0.00( 0.17%) 0.0000 0.5895 0.0024 0.0034 0.7571 0.0031 -0.2786 -0.0030 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0311 -0.0243 32. (1.98712) BD ( 1) O 10- H 11 ( 76.07%) 0.8722* O 10 s( 21.41%)p 3.66( 78.37%)d 0.01( 0.22%) 0.0000 0.4626 -0.0104 -0.0057 -0.0339 -0.0270 0.8841 0.0126 0.0000 0.0000 0.0251 0.0000 0.0000 -0.0305 -0.0247 ( 23.93%) 0.4892* H 11 s(100.00%) 1.0000 -0.0100 ---------------- non-Lewis ---------------------------------------------------- 33. (0.01512) BD*( 1) C 1- C 2 ( 50.03%) 0.7073* C 1 s( 35.19%)p 1.84( 64.75%)d 0.00( 0.06%) 0.0000 -0.5931 0.0088 -0.0005 0.6393 -0.0054 0.4873 0.0367 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0077 0.0155 ( 49.97%) -0.7069* C 2 s( 35.36%)p 1.83( 64.59%)d 0.00( 0.06%) 0.0000 -0.5946 0.0085 -0.0006 -0.6639 -0.0323 -0.4514 0.0168 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0042 0.0155 34. (0.01389) BD*( 1) C 1- C 6 ( 50.17%) 0.7083* C 1 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 -0.5944 0.0091 -0.0006 0.0596 -0.0309 -0.8007 -0.0197 0.0000 0.0000 0.0056 0.0000 0.0000 0.0175 0.0159 ( 49.83%) -0.7059* C 6 s( 35.74%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 -0.5977 0.0112 0.0003 -0.1051 -0.0357 0.7935 0.0098 0.0000 0.0000 0.0012 0.0000 0.0000 0.0182 0.0152 35. (0.29856) BD*( 2) C 1- C 6 ( 48.13%) 0.6938* C 1 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 0.0126 0.0000 0.0142 -0.0163 0.0000 0.0000 ( 51.87%) -0.7202* 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 0.0052 0.0000 0.0104 0.0206 0.0000 0.0000 36. (0.01202) BD*( 1) C 1- H 15 ( 37.41%) 0.6117* C 1 s( 29.42%)p 2.40( 70.52%)d 0.00( 0.06%) 0.0000 -0.5422 -0.0143 0.0009 -0.7654 0.0149 0.3450 -0.0072 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0136 0.0144 ( 62.59%) -0.7911* H 15 s(100.00%) -1.0000 -0.0016 37. (0.01501) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.39%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5948 -0.0087 0.0005 -0.7413 -0.0284 0.3078 -0.0229 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0109 -0.0155 ( 50.00%) -0.7071* C 3 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5937 -0.0088 0.0007 0.7246 0.0023 -0.3470 -0.0370 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0136 -0.0155 38. (0.32218) BD*( 2) C 2- C 3 ( 51.15%) 0.7152* 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 -0.0117 0.0000 -0.0122 0.0182 0.0000 0.0000 ( 48.85%) -0.6989* C 3 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 -0.0123 0.0000 0.0209 0.0044 0.0000 0.0000 39. (0.01177) BD*( 1) C 2- H 14 ( 37.51%) 0.6125* C 2 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0000 -0.5402 -0.0138 0.0010 -0.0855 0.0016 0.8365 -0.0167 0.0000 0.0000 0.0042 0.0000 0.0000 0.0205 0.0144 ( 62.49%) -0.7905* H 14 s(100.00%) -1.0000 -0.0016 40. (0.01447) BD*( 1) C 3- C 4 ( 50.24%) 0.7088* C 3 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 -0.5941 0.0092 -0.0006 0.1049 0.0345 -0.7962 -0.0131 0.0000 0.0000 0.0019 0.0000 0.0000 0.0183 0.0159 ( 49.76%) -0.7054* C 4 s( 35.69%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 -0.5973 0.0106 0.0006 -0.0633 0.0321 0.7983 0.0174 0.0000 0.0000 0.0063 0.0000 0.0000 0.0168 0.0153 41. (0.01192) BD*( 1) C 3- H 13 ( 37.45%) 0.6120* C 3 s( 29.38%)p 2.40( 70.56%)d 0.00( 0.06%) 0.0000 -0.5418 -0.0144 0.0011 0.6797 -0.0134 0.4933 -0.0098 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0064 0.0145 ( 62.55%) -0.7909* H 13 s(100.00%) -1.0000 -0.0016 42. (0.02147) BD*( 1) C 4- C 5 ( 51.29%) 0.7162* C 4 s( 34.68%)p 1.88( 65.26%)d 0.00( 0.06%) 0.0000 0.5888 -0.0081 0.0018 0.6410 -0.0041 0.4912 0.0221 0.0000 0.0000 0.0173 0.0000 0.0000 0.0074 -0.0157 ( 48.71%) -0.6979* C 5 s( 35.53%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5961 -0.0072 -0.0009 -0.6668 -0.0132 -0.4465 0.0078 0.0000 0.0000 0.0134 0.0000 0.0000 0.0060 -0.0139 43. (0.36853) BD*( 2) C 4- C 5 ( 53.89%) 0.7341* 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 -0.0007 0.0000 0.0221 0.0017 0.0000 0.0000 ( 46.11%) -0.6790* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0005 0.0000 -0.0088 -0.0090 0.0000 0.0000 44. (0.01248) BD*( 1) C 4- H 12 ( 36.72%) 0.6059* C 4 s( 29.58%)p 2.38( 70.36%)d 0.00( 0.06%) 0.0000 -0.5437 -0.0143 0.0010 0.7640 -0.0124 -0.3459 0.0110 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0130 0.0141 ( 63.28%) -0.7955* H 12 s(100.00%) -1.0000 -0.0021 45. (0.02025) BD*( 1) C 5- C 6 ( 48.64%) 0.6974* C 5 s( 34.84%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0061 0.0010 -0.7412 -0.0114 0.3188 -0.0088 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0107 0.0141 ( 51.36%) -0.7166* C 6 s( 34.55%)p 1.89( 65.39%)d 0.00( 0.06%) 0.0000 -0.5877 0.0082 -0.0020 0.7307 0.0011 -0.3457 -0.0219 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0141 0.0157 46. (0.06702) BD*( 1) C 5- C 8 ( 47.65%) 0.6903* C 5 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0000 -0.5438 -0.0081 -0.0022 0.0735 -0.0011 -0.8355 0.0137 0.0000 0.0000 0.0032 0.0000 0.0000 0.0186 0.0133 ( 52.35%) -0.7236* C 8 s( 38.98%)p 1.56( 60.97%)d 0.00( 0.05%) 0.0000 -0.6237 -0.0287 0.0074 -0.0638 0.0024 0.7780 -0.0169 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0211 0.0044 47. (0.01352) BD*( 1) C 6- H 7 ( 36.48%) 0.6040* C 6 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.06%) 0.0000 -0.5445 -0.0148 0.0014 -0.6734 0.0107 -0.4989 0.0141 0.0000 0.0000 -0.0195 0.0000 0.0000 -0.0049 0.0139 ( 63.52%) -0.7970* H 7 s(100.00%) -1.0000 -0.0030 48. (0.01813) BD*( 1) C 8- O 9 ( 65.91%) 0.8118* C 8 s( 34.07%)p 1.93( 65.80%)d 0.00( 0.13%) 0.0000 0.5828 -0.0320 0.0052 0.6214 0.0422 0.5178 0.0445 0.0000 0.0000 0.0332 0.0000 0.0000 0.0048 -0.0139 ( 34.09%) -0.5839* O 9 s( 42.13%)p 1.36( 57.50%)d 0.01( 0.36%) 0.0000 0.6490 -0.0108 0.0004 -0.5916 0.0113 -0.4743 0.0047 0.0000 0.0000 0.0514 0.0000 0.0000 0.0127 -0.0287 49. (0.22755) BD*( 2) C 8- O 9 ( 69.80%) 0.8354* C 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0289 0.0000 0.0441 0.0353 0.0000 0.0000 ( 30.20%) -0.5496* O 9 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0070 0.0000 -0.0462 -0.0359 0.0000 0.0000 50. (0.09297) BD*( 1) C 8- O 10 ( 68.90%) 0.8301* C 8 s( 26.89%)p 2.71( 72.90%)d 0.01( 0.21%) 0.0000 0.5184 -0.0091 0.0095 -0.7775 -0.0307 0.3509 0.0169 0.0000 0.0000 -0.0274 0.0000 0.0000 0.0320 -0.0178 ( 31.10%) -0.5577* O 10 s( 34.75%)p 1.87( 65.08%)d 0.00( 0.17%) 0.0000 0.5895 0.0024 0.0034 0.7571 0.0031 -0.2786 -0.0030 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0311 -0.0243 51. (0.01219) BD*( 1) O 10- H 11 ( 23.93%) 0.4892* O 10 s( 21.41%)p 3.66( 78.37%)d 0.01( 0.22%) 0.0000 -0.4626 0.0104 0.0057 0.0339 0.0270 -0.8841 -0.0126 0.0000 0.0000 -0.0251 0.0000 0.0000 0.0305 0.0247 ( 76.07%) -0.8722* H 11 s(100.00%) -1.0000 0.0100 52. (0.00468) RY ( 1) C 1 s( 0.10%)p99.99( 92.89%)d67.65( 7.01%) 0.0000 -0.0129 0.0263 0.0134 0.0308 0.8787 -0.0139 -0.3945 0.0000 0.0000 0.1991 0.0000 0.0000 -0.1722 0.0276 53. (0.00242) RY ( 2) C 1 s( 0.09%)p99.99( 99.08%)d 9.52( 0.83%) 0.0000 0.0001 0.0291 -0.0054 0.0170 -0.4079 0.0378 -0.9071 0.0000 0.0000 -0.0601 0.0000 0.0000 -0.0686 0.0011 54. (0.00056) RY ( 3) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0252 0.0000 0.3961 0.9178 0.0000 0.0000 55. (0.00043) RY ( 4) C 1 s( 0.00%)p 1.00( 92.54%)d 0.08( 7.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.9619 0.0000 -0.2594 0.0857 0.0000 0.0000 56. (0.00017) RY ( 5) C 1 s( 97.26%)p 0.00( 0.08%)d 0.03( 2.67%) 0.0000 0.0044 0.9721 0.1658 -0.0181 0.0056 0.0102 0.0172 0.0000 0.0000 -0.0083 0.0000 0.0000 0.1475 0.0697 57. (0.00012) RY ( 6) C 1 s( 1.31%)p 0.71( 0.92%)d74.73( 97.77%) 0.0000 -0.0004 0.0912 0.0690 -0.0132 0.0450 -0.0243 0.0803 0.0000 0.0000 -0.6769 0.0000 0.0000 -0.7206 -0.0156 58. (0.00003) RY ( 7) C 1 s( 97.86%)p 0.00( 0.04%)d 0.02( 2.10%) 59. (0.00000) RY ( 8) C 1 s( 1.72%)p 3.85( 6.62%)d53.36( 91.66%) 60. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 7.44%)d12.44( 92.56%) 61. (0.00000) RY (10) C 1 s( 1.73%)p 0.28( 0.49%)d56.68( 97.79%) 62. (0.00461) RY ( 1) C 2 s( 0.20%)p99.99( 92.62%)d35.42( 7.18%) 0.0000 -0.0127 0.0395 0.0174 0.0032 0.0994 -0.0336 -0.9566 0.0000 0.0000 0.0538 0.0000 0.0000 0.2608 0.0298 63. (0.00228) RY ( 2) C 2 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%) 0.0000 0.0001 0.0018 0.0005 -0.0406 0.9897 -0.0039 0.1029 0.0000 0.0000 -0.0895 0.0000 0.0000 0.0184 -0.0001 64. (0.00065) RY ( 3) C 2 s( 0.00%)p 1.00( 1.54%)d63.96( 98.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1237 0.0000 0.9898 0.0699 0.0000 0.0000 65. (0.00042) RY ( 4) C 2 s( 0.00%)p 1.00( 91.23%)d 0.10( 8.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.9551 0.0000 0.0996 0.2789 0.0000 0.0000 66. (0.00013) RY ( 5) C 2 s( 96.94%)p 0.00( 0.08%)d 0.03( 2.99%) 0.0000 0.0047 0.9592 0.2220 -0.0053 0.0069 0.0197 0.0170 0.0000 0.0000 0.0912 0.0000 0.0000 -0.1253 0.0765 67. (0.00012) RY ( 6) C 2 s( 1.30%)p 0.68( 0.88%)d75.03( 97.81%) 0.0000 0.0006 0.1114 0.0252 0.0269 -0.0897 0.0050 -0.0064 0.0000 0.0000 -0.9703 0.0000 0.0000 0.1913 0.0109 68. (0.00003) RY ( 7) C 2 s( 99.81%)p 0.00( 0.00%)d 0.00( 0.18%) 69. (0.00000) RY ( 8) C 2 s( 0.29%)p20.37( 6.01%)d99.99( 93.70%) 70. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 7.28%)d12.74( 92.72%) 71. (0.00000) RY (10) C 2 s( 1.50%)p 0.91( 1.37%)d64.54( 97.13%) 72. (0.00476) RY ( 1) C 3 s( 0.14%)p99.99( 93.04%)d47.88( 6.82%) 0.0000 -0.0129 0.0324 0.0143 -0.0269 -0.7869 -0.0203 -0.5569 0.0000 0.0000 -0.2480 0.0000 0.0000 -0.0776 0.0259 73. (0.00245) RY ( 2) C 3 s( 0.13%)p99.99( 99.04%)d 6.27( 0.83%) 0.0000 -0.0001 0.0362 -0.0020 -0.0244 0.5767 0.0337 -0.8100 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0883 0.0011 74. (0.00057) RY ( 3) C 3 s( 0.00%)p 1.00( 1.94%)d50.45( 98.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 -0.1392 0.0000 -0.6184 0.7734 0.0000 0.0000 75. (0.00045) RY ( 4) C 3 s( 0.00%)p 1.00( 90.96%)d 0.10( 9.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9537 0.0000 0.1266 0.2728 0.0000 0.0000 76. (0.00019) RY ( 5) C 3 s( 97.61%)p 0.00( 0.12%)d 0.02( 2.27%) 0.0000 0.0041 0.9731 0.1707 0.0156 -0.0041 0.0137 0.0271 0.0000 0.0000 0.0494 0.0000 0.0000 0.1336 0.0489 77. (0.00011) RY ( 6) C 3 s( 1.25%)p 0.74( 0.93%)d77.98( 97.81%) 0.0000 0.0003 0.1021 0.0459 0.0178 -0.0546 -0.0211 0.0747 0.0000 0.0000 0.3152 0.0000 0.0000 -0.9374 0.0034 78. (0.00003) RY ( 7) C 3 s( 98.63%)p 0.00( 0.02%)d 0.01( 1.35%) 79. (0.00000) RY ( 8) C 3 s( 0.96%)p 6.76( 6.50%)d96.25( 92.54%) 80. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 7.15%)d12.99( 92.85%) 81. (0.00000) RY (10) C 3 s( 1.32%)p 0.36( 0.47%)d74.33( 98.21%) 82. (0.00481) RY ( 1) C 4 s( 0.02%)p99.99( 95.00%)d99.99( 4.99%) 0.0000 0.0093 0.0045 -0.0086 0.0277 0.8158 -0.0136 -0.5325 0.0000 0.0000 -0.1633 0.0000 0.0000 0.1508 -0.0210 83. (0.00258) RY ( 2) C 4 s( 0.07%)p99.99( 97.93%)d27.47( 2.00%) 0.0000 -0.0099 0.0213 0.0132 0.0081 -0.5257 0.0302 -0.8378 0.0000 0.0000 0.1356 0.0000 0.0000 0.0368 0.0167 84. (0.00079) RY ( 3) C 4 s( 0.00%)p 1.00( 46.33%)d 1.16( 53.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.6806 0.0000 0.3821 0.6251 0.0000 0.0000 85. (0.00048) RY ( 4) C 4 s( 0.00%)p 1.00( 49.16%)d 1.03( 50.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.7012 0.0000 0.0922 0.7070 0.0000 0.0000 86. (0.00016) RY ( 5) C 4 s( 91.49%)p 0.00( 0.33%)d 0.09( 8.18%) 0.0000 0.0046 0.9427 0.1622 0.0141 -0.0008 -0.0166 0.0530 0.0000 0.0000 0.0844 0.0000 0.0000 0.2674 0.0564 87. (0.00010) RY ( 6) C 4 s( 5.68%)p 0.31( 1.74%)d16.29( 92.58%) 0.0000 -0.0018 0.2181 0.0962 0.0178 -0.1024 0.0209 -0.0784 0.0000 0.0000 -0.7774 0.0000 0.0000 -0.5669 0.0028 88. (0.00004) RY ( 7) C 4 s( 30.41%)p 0.13( 3.90%)d 2.16( 65.69%) 89. (0.00002) RY ( 8) C 4 s( 71.43%)p 0.02( 1.20%)d 0.38( 27.38%) 90. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 4.56%)d20.94( 95.44%) 91. (0.00000) RY (10) C 4 s( 0.95%)p 0.04( 0.04%)d99.99( 99.01%) 92. (0.00548) RY ( 1) C 5 s( 0.14%)p99.99( 94.85%)d37.11( 5.02%) 0.0000 -0.0016 0.0366 0.0027 0.0081 -0.6359 0.0196 0.7373 0.0000 0.0000 0.0063 0.0000 0.0000 0.2232 0.0171 93. (0.00473) RY ( 2) C 5 s( 1.90%)p50.27( 95.56%)d 1.34( 2.54%) 0.0000 -0.0003 0.1376 0.0087 -0.0135 0.7618 0.0100 0.6123 0.0000 0.0000 0.1031 0.0000 0.0000 0.1210 0.0120 94. (0.00073) RY ( 3) C 5 s( 0.00%)p 1.00( 21.89%)d 3.57( 78.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.4678 0.0000 0.8614 0.1978 0.0000 0.0000 95. (0.00068) RY ( 4) C 5 s( 0.00%)p 1.00( 76.38%)d 0.31( 23.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.8740 0.0000 -0.4842 0.0418 0.0000 0.0000 96. (0.00062) RY ( 5) C 5 s( 84.21%)p 0.01( 0.60%)d 0.18( 15.19%) 0.0000 0.0037 0.9144 -0.0768 -0.0042 -0.0528 -0.0159 -0.0542 0.0000 0.0000 -0.3741 0.0000 0.0000 -0.1089 0.0102 97. (0.00015) RY ( 6) C 5 s( 0.00%)p 1.00( 1.74%)d56.39( 98.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1318 0.0000 -0.1534 0.9793 0.0000 0.0000 98. (0.00015) RY ( 7) C 5 s( 8.90%)p 0.14( 1.25%)d10.10( 89.85%) 0.0000 -0.0004 0.2714 -0.1237 0.0176 -0.1074 -0.0074 0.0253 0.0000 0.0000 0.8316 0.0000 0.0000 -0.4537 -0.0331 99. (0.00006) RY ( 8) C 5 s( 94.79%)p 0.01( 0.61%)d 0.05( 4.60%) 100. (0.00003) RY ( 9) C 5 s( 9.54%)p 0.74( 7.06%)d 8.74( 83.40%) 101. (0.00000) RY (10) C 5 s( 0.57%)p 0.28( 0.16%)d99.99( 99.27%) 102. (0.00520) RY ( 1) C 6 s( 0.05%)p99.99( 95.52%)d95.12( 4.44%) 0.0000 -0.0079 0.0136 0.0148 0.0252 0.6303 0.0178 0.7463 0.0000 0.0000 -0.1997 0.0000 0.0000 -0.0648 0.0166 103. (0.00283) RY ( 2) C 6 s( 0.05%)p99.99( 97.91%)d41.04( 2.04%) 0.0000 -0.0107 0.0147 0.0129 -0.0122 0.7408 0.0300 -0.6553 0.0000 0.0000 -0.1268 0.0000 0.0000 0.0635 0.0166 104. (0.00069) RY ( 3) C 6 s( 0.00%)p 1.00( 34.16%)d 1.93( 65.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.5843 0.0000 -0.5231 0.6203 0.0000 0.0000 105. (0.00045) RY ( 4) C 6 s( 0.00%)p 1.00( 60.47%)d 0.65( 39.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.7776 0.0000 0.1422 -0.6125 0.0000 0.0000 106. (0.00021) RY ( 5) C 6 s( 93.19%)p 0.00( 0.14%)d 0.07( 6.68%) 0.0000 0.0067 0.9467 0.1885 -0.0115 -0.0220 -0.0188 0.0207 0.0000 0.0000 0.0194 0.0000 0.0000 0.2267 0.1224 107. (0.00010) RY ( 6) C 6 s( 4.70%)p 0.30( 1.43%)d19.98( 93.87%) 108. (0.00004) RY ( 7) C 6 s( 41.83%)p 0.08( 3.37%)d 1.31( 54.79%) 109. (0.00002) RY ( 8) C 6 s( 55.60%)p 0.03( 1.75%)d 0.77( 42.65%) 110. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 5.43%)d17.42( 94.57%) 111. (0.00000) RY (10) C 6 s( 4.64%)p 0.00( 0.00%)d20.56( 95.36%) 112. (0.00123) RY ( 1) H 7 s(100.00%) -0.0030 1.0000 113. (0.02040) RY ( 1) C 8 s( 5.21%)p18.16( 94.56%)d 0.05( 0.24%) 0.0000 0.0271 0.2222 0.0444 0.0555 -0.8672 0.0267 -0.4356 0.0000 0.0000 -0.0421 0.0000 0.0000 0.0209 -0.0122 114. (0.00852) RY ( 2) C 8 s( 5.85%)p 8.47( 49.52%)d 7.64( 44.63%) 0.0000 0.0303 0.2388 0.0225 -0.0296 0.3429 0.0334 -0.6129 0.0000 0.0000 0.2330 0.0000 0.0000 -0.6218 0.0738 115. (0.00379) RY ( 3) C 8 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 -0.0503 -0.0127 0.0000 0.9812 0.1861 0.0000 0.0000 116. (0.00266) RY ( 4) C 8 s( 27.54%)p 0.77( 21.20%)d 1.86( 51.26%) 0.0000 0.0089 0.5161 0.0943 0.0105 0.3203 -0.0007 -0.3306 0.0000 0.0000 0.0418 0.0000 0.0000 0.7102 -0.0802 117. (0.00107) RY ( 5) C 8 s( 0.84%)p 8.37( 7.03%)d99.99( 92.13%) 0.0000 0.0155 -0.0551 0.0715 0.0344 0.1465 0.0062 -0.2183 0.0000 0.0000 -0.9564 0.0000 0.0000 -0.0813 0.0020 118. (0.00102) RY ( 6) C 8 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 -0.3976 0.0000 -0.1776 0.8995 0.0000 0.0000 119. (0.00045) RY ( 7) C 8 s( 61.30%)p 0.46( 27.93%)d 0.18( 10.77%) 0.0000 -0.0158 0.7747 0.1121 0.0026 -0.0592 0.0339 0.5241 0.0000 0.0000 -0.1397 0.0000 0.0000 -0.2944 0.0395 120. (0.00020) RY ( 8) C 8 s( 94.60%)p 0.00( 0.09%)d 0.06( 5.31%) 0.0000 -0.0096 -0.1442 0.9618 -0.0006 -0.0014 -0.0191 0.0220 0.0000 0.0000 0.0777 0.0000 0.0000 -0.0407 -0.2132 121. (0.00004) RY ( 9) C 8 s( 0.00%)p 1.00( 84.11%)d 0.19( 15.89%) 122. (0.00001) RY (10) C 8 s( 4.73%)p 0.00( 0.01%)d20.16( 95.26%) 123. (0.00189) RY ( 1) O 9 s( 3.13%)p30.85( 96.46%)d 0.13( 0.41%) 0.0000 0.0031 0.1475 0.0975 -0.0016 -0.6866 -0.0143 0.7022 0.0000 0.0000 -0.0559 0.0000 0.0000 -0.0033 0.0308 124. (0.00056) RY ( 2) O 9 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.9946 0.0000 0.0992 -0.0294 0.0000 0.0000 125. (0.00012) RY ( 3) O 9 s( 89.69%)p 0.01( 0.51%)d 0.11( 9.80%) 0.0000 -0.0034 0.8136 -0.4847 -0.0019 0.0696 0.0121 -0.0103 0.0000 0.0000 0.2693 0.0000 0.0000 -0.1267 -0.0971 126. (0.00009) RY ( 4) O 9 s( 18.94%)p 2.65( 50.19%)d 1.63( 30.87%) 127. (0.00005) RY ( 5) O 9 s( 30.47%)p 0.81( 24.60%)d 1.47( 44.93%) 128. (0.00003) RY ( 6) O 9 s( 40.84%)p 0.28( 11.34%)d 1.17( 47.82%) 129. (0.00003) RY ( 7) O 9 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 130. (0.00000) RY ( 8) O 9 s( 3.53%)p 0.86( 3.02%)d26.49( 93.45%) 131. (0.00000) RY ( 9) O 9 s( 13.43%)p 1.08( 14.51%)d 5.37( 72.06%) 132. (0.00000) RY (10) O 9 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 133. (0.00104) RY ( 1) O 10 s( 43.76%)p 1.17( 51.27%)d 0.11( 4.97%) 0.0000 0.0019 0.6551 -0.0918 -0.0046 0.3272 0.0122 0.6368 0.0000 0.0000 0.0767 0.0000 0.0000 0.2089 0.0106 134. (0.00078) RY ( 2) O 10 s( 0.00%)p 1.00( 94.61%)d 0.06( 5.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9727 0.0000 0.2308 -0.0245 0.0000 0.0000 135. (0.00048) RY ( 3) O 10 s( 40.45%)p 1.11( 45.09%)d 0.36( 14.46%) 0.0000 -0.0073 0.6082 -0.1858 0.0073 -0.6292 -0.0019 -0.2345 0.0000 0.0000 -0.3440 0.0000 0.0000 -0.1616 -0.0113 136. (0.00004) RY ( 4) O 10 s( 26.29%)p 2.23( 58.67%)d 0.57( 15.04%) 137. (0.00004) RY ( 5) O 10 s( 9.35%)p 2.54( 23.73%)d 7.16( 66.92%) 138. (0.00003) RY ( 6) O 10 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 139. (0.00001) RY ( 7) O 10 s( 21.66%)p 0.71( 15.32%)d 2.91( 63.02%) 140. (0.00000) RY ( 8) O 10 s( 11.58%)p 0.24( 2.74%)d 7.40( 85.68%) 141. (0.00000) RY ( 9) O 10 s( 0.00%)p 1.00( 5.47%)d17.27( 94.53%) 142. (0.00000) RY (10) O 10 s( 46.96%)p 0.08( 3.59%)d 1.05( 49.45%) 143. (0.00273) RY ( 1) H 11 s(100.00%) 0.0100 1.0000 144. (0.00082) RY ( 1) H 12 s(100.00%) -0.0021 1.0000 145. (0.00067) RY ( 1) H 13 s(100.00%) -0.0016 1.0000 146. (0.00067) RY ( 1) H 14 s(100.00%) -0.0016 1.0000 147. (0.00067) RY ( 1) H 15 s(100.00%) -0.0016 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 38.8 -- -- -- -- 11. LP ( 2) O 9 -- -- 90.0 308.3 -- -- -- -- 12. LP ( 1) O 10 -- -- 90.0 211.3 -- -- -- -- 13. LP ( 2) O 10 -- -- 0.5 22.7 -- -- -- -- 14. BD ( 1) C 1- C 2 90.0 215.7 90.0 217.4 1.7 90.0 34.0 1.7 15. BD ( 1) C 1- C 6 90.0 95.8 90.0 94.2 1.7 90.0 277.5 1.7 16. BD ( 2) C 1- C 6 90.0 95.8 0.7 123.2 89.3 0.8 251.6 89.3 18. BD ( 1) C 2- C 3 90.0 156.0 90.0 157.6 1.6 90.0 334.3 1.7 19. BD ( 2) C 2- C 3 90.0 156.0 0.8 132.3 89.3 0.7 4.1 89.4 21. BD ( 1) C 3- C 4 90.0 96.0 90.0 97.7 1.6 90.0 274.5 1.5 23. BD ( 1) C 4- C 5 90.0 35.6 90.0 36.8 1.1 90.0 213.5 2.2 24. BD ( 2) C 4- C 5 90.0 35.6 0.7 12.6 89.3 0.5 219.9 89.5 26. BD ( 1) C 5- C 6 90.0 336.0 90.0 337.4 1.4 -- -- -- 27. BD ( 1) C 5- C 8 90.0 93.7 90.0 94.8 1.1 -- -- -- 30. BD ( 2) C 8- O 9 90.0 38.5 2.2 37.7 87.8 0.7 217.9 89.3 31. BD ( 1) C 8- O 10 90.0 160.7 90.0 156.7 4.0 -- -- -- 32. BD ( 1) O 10- H 11 90.0 86.8 90.0 91.7 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 2.36 1.14 0.046 10. LP ( 1) O 9 50. BD*( 1) C 8- O 10 1.01 1.08 0.029 10. LP ( 1) O 9 113. RY ( 1) C 8 12.09 1.50 0.120 10. LP ( 1) O 9 125. RY ( 3) O 9 0.51 3.20 0.036 11. LP ( 2) O 9 46. BD*( 1) C 5- C 8 22.73 0.83 0.122 11. LP ( 2) O 9 50. BD*( 1) C 8- O 10 41.47 0.76 0.159 11. LP ( 2) O 9 114. RY ( 2) C 8 3.38 1.91 0.072 11. LP ( 2) O 9 116. RY ( 4) C 8 1.66 2.31 0.055 12. LP ( 1) O 10 44. BD*( 1) C 4- H 12 0.52 1.19 0.022 12. LP ( 1) O 10 46. BD*( 1) C 5- C 8 0.71 1.12 0.025 12. LP ( 1) O 10 48. BD*( 1) C 8- O 9 7.59 1.32 0.089 12. LP ( 1) O 10 113. RY ( 1) C 8 1.92 1.49 0.048 12. LP ( 1) O 10 116. RY ( 4) C 8 1.26 2.61 0.051 13. LP ( 2) O 10 49. BD*( 2) C 8- O 9 57.96 0.47 0.147 13. LP ( 2) O 10 115. RY ( 3) C 8 2.27 2.56 0.068 13. LP ( 2) O 10 121. RY ( 9) C 8 0.66 1.26 0.026 14. BD ( 1) C 1- C 2 34. BD*( 1) C 1- C 6 1.87 1.32 0.044 14. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 15 1.20 1.22 0.034 14. BD ( 1) C 1- C 2 37. BD*( 1) C 2- C 3 1.77 1.31 0.043 14. BD ( 1) C 1- C 2 39. BD*( 1) C 2- H 14 1.14 1.22 0.033 14. BD ( 1) C 1- C 2 41. BD*( 1) C 3- H 13 2.17 1.22 0.046 14. BD ( 1) C 1- C 2 47. BD*( 1) C 6- H 7 2.25 1.23 0.047 14. BD ( 1) C 1- C 2 72. RY ( 1) C 3 1.01 1.96 0.040 14. BD ( 1) C 1- C 2 73. RY ( 2) C 3 1.00 1.42 0.034 14. BD ( 1) C 1- C 2 102. RY ( 1) C 6 0.67 1.95 0.032 14. BD ( 1) C 1- C 2 103. RY ( 2) C 6 1.48 1.49 0.042 15. BD ( 1) C 1- C 6 33. BD*( 1) C 1- C 2 1.85 1.31 0.044 15. BD ( 1) C 1- C 6 36. BD*( 1) C 1- H 15 1.21 1.22 0.034 15. BD ( 1) C 1- C 6 39. BD*( 1) C 2- H 14 2.15 1.22 0.046 15. BD ( 1) C 1- C 6 45. BD*( 1) C 5- C 6 2.11 1.31 0.047 15. BD ( 1) C 1- C 6 46. BD*( 1) C 5- C 8 2.79 1.16 0.051 15. BD ( 1) C 1- C 6 47. BD*( 1) C 6- H 7 1.34 1.23 0.036 15. BD ( 1) C 1- C 6 62. RY ( 1) C 2 1.01 1.96 0.040 15. BD ( 1) C 1- C 6 63. RY ( 2) C 2 0.94 1.41 0.032 15. BD ( 1) C 1- C 6 93. RY ( 2) C 5 2.24 1.96 0.059 16. BD ( 2) C 1- C 6 38. BD*( 2) C 2- C 3 31.24 0.35 0.094 16. BD ( 2) C 1- C 6 43. BD*( 2) C 4- C 5 27.96 0.35 0.089 16. BD ( 2) C 1- C 6 65. RY ( 4) C 2 2.08 1.04 0.042 16. BD ( 2) C 1- C 6 94. RY ( 3) C 5 0.90 2.00 0.038 17. BD ( 1) C 1- H 15 33. BD*( 1) C 1- C 2 0.59 1.20 0.024 17. BD ( 1) C 1- H 15 34. BD*( 1) C 1- C 6 0.65 1.21 0.025 17. BD ( 1) C 1- H 15 37. BD*( 1) C 2- C 3 3.50 1.20 0.058 17. BD ( 1) C 1- H 15 45. BD*( 1) C 5- C 6 3.58 1.20 0.058 17. BD ( 1) C 1- H 15 62. RY ( 1) C 2 0.98 1.86 0.038 17. BD ( 1) C 1- H 15 102. RY ( 1) C 6 0.79 1.85 0.034 18. BD ( 1) C 2- C 3 33. BD*( 1) C 1- C 2 1.78 1.31 0.043 18. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 15 2.15 1.23 0.046 18. BD ( 1) C 2- C 3 39. BD*( 1) C 2- H 14 1.15 1.22 0.033 18. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 1.87 1.31 0.044 18. BD ( 1) C 2- C 3 41. BD*( 1) C 3- H 13 1.21 1.22 0.034 18. BD ( 1) C 2- C 3 44. BD*( 1) C 4- H 12 2.19 1.23 0.046 18. BD ( 1) C 2- C 3 52. RY ( 1) C 1 1.02 1.97 0.040 18. BD ( 1) C 2- C 3 53. RY ( 2) C 1 0.97 1.42 0.033 18. BD ( 1) C 2- C 3 82. RY ( 1) C 4 0.79 1.96 0.035 18. BD ( 1) C 2- C 3 83. RY ( 2) C 4 1.30 1.48 0.039 19. BD ( 2) C 2- C 3 35. BD*( 2) C 1- C 6 26.31 0.36 0.087 19. BD ( 2) C 2- C 3 43. BD*( 2) C 4- C 5 32.45 0.35 0.096 19. BD ( 2) C 2- C 3 55. RY ( 4) C 1 1.78 1.02 0.038 19. BD ( 2) C 2- C 3 75. RY ( 4) C 3 0.51 1.05 0.021 19. BD ( 2) C 2- C 3 85. RY ( 4) C 4 1.85 1.61 0.049 20. BD ( 1) C 2- H 14 33. BD*( 1) C 1- C 2 0.56 1.20 0.023 20. BD ( 1) C 2- H 14 34. BD*( 1) C 1- C 6 3.50 1.21 0.058 20. BD ( 1) C 2- H 14 37. BD*( 1) C 2- C 3 0.57 1.20 0.023 20. BD ( 1) C 2- H 14 40. BD*( 1) C 3- C 4 3.54 1.21 0.058 20. BD ( 1) C 2- H 14 52. RY ( 1) C 1 0.99 1.86 0.038 20. BD ( 1) C 2- H 14 72. RY ( 1) C 3 0.99 1.86 0.038 21. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.86 1.31 0.044 21. BD ( 1) C 3- C 4 39. BD*( 1) C 2- H 14 2.14 1.22 0.046 21. BD ( 1) C 3- C 4 41. BD*( 1) C 3- H 13 1.19 1.22 0.034 21. BD ( 1) C 3- C 4 42. BD*( 1) C 4- C 5 2.20 1.31 0.048 21. BD ( 1) C 3- C 4 44. BD*( 1) C 4- H 12 1.32 1.23 0.036 21. BD ( 1) C 3- C 4 46. BD*( 1) C 5- C 8 3.25 1.16 0.055 21. BD ( 1) C 3- C 4 62. RY ( 1) C 2 1.00 1.97 0.040 21. BD ( 1) C 3- C 4 63. RY ( 2) C 2 0.95 1.41 0.033 21. BD ( 1) C 3- C 4 92. RY ( 1) C 5 2.47 2.03 0.063 22. BD ( 1) C 3- H 13 33. BD*( 1) C 1- C 2 3.51 1.20 0.058 22. BD ( 1) C 3- H 13 37. BD*( 1) C 2- C 3 0.60 1.20 0.024 22. BD ( 1) C 3- H 13 40. BD*( 1) C 3- C 4 0.63 1.21 0.025 22. BD ( 1) C 3- H 13 42. BD*( 1) C 4- C 5 3.60 1.20 0.059 22. BD ( 1) C 3- H 13 62. RY ( 1) C 2 0.99 1.86 0.038 22. BD ( 1) C 3- H 13 82. RY ( 1) C 4 0.84 1.85 0.035 23. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.89 1.32 0.045 23. BD ( 1) C 4- C 5 41. BD*( 1) C 3- H 13 2.13 1.23 0.046 23. BD ( 1) C 4- C 5 44. BD*( 1) C 4- H 12 1.33 1.23 0.036 23. BD ( 1) C 4- C 5 45. BD*( 1) C 5- C 6 3.34 1.31 0.059 23. BD ( 1) C 4- C 5 46. BD*( 1) C 5- C 8 1.40 1.17 0.036 23. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 7 1.92 1.24 0.044 23. BD ( 1) C 4- C 5 48. BD*( 1) C 8- O 9 1.82 1.37 0.045 23. BD ( 1) C 4- C 5 72. RY ( 1) C 3 1.17 1.96 0.043 23. BD ( 1) C 4- C 5 73. RY ( 2) C 3 1.02 1.42 0.034 23. BD ( 1) C 4- C 5 102. RY ( 1) C 6 0.83 1.96 0.036 23. BD ( 1) C 4- C 5 113. RY ( 1) C 8 0.54 1.53 0.026 24. BD ( 2) C 4- C 5 35. BD*( 2) C 1- C 6 29.49 0.36 0.092 24. BD ( 2) C 4- C 5 38. BD*( 2) C 2- C 3 26.18 0.36 0.086 24. BD ( 2) C 4- C 5 49. BD*( 2) C 8- O 9 25.08 0.36 0.084 24. BD ( 2) C 4- C 5 75. RY ( 4) C 3 2.00 1.05 0.041 24. BD ( 2) C 4- C 5 85. RY ( 4) C 4 0.57 1.61 0.027 24. BD ( 2) C 4- C 5 104. RY ( 3) C 6 1.50 1.82 0.047 24. BD ( 2) C 4- C 5 118. RY ( 6) C 8 0.87 2.05 0.038 25. BD ( 1) C 4- H 12 37. BD*( 1) C 2- C 3 3.49 1.20 0.058 25. BD ( 1) C 4- H 12 40. BD*( 1) C 3- C 4 0.70 1.21 0.026 25. BD ( 1) C 4- H 12 42. BD*( 1) C 4- C 5 0.71 1.20 0.026 25. BD ( 1) C 4- H 12 45. BD*( 1) C 5- C 6 4.13 1.20 0.063 25. BD ( 1) C 4- H 12 46. BD*( 1) C 5- C 8 0.51 1.05 0.021 25. BD ( 1) C 4- H 12 72. RY ( 1) C 3 1.02 1.85 0.039 25. BD ( 1) C 4- H 12 92. RY ( 1) C 5 1.03 1.92 0.040 26. BD ( 1) C 5- C 6 34. BD*( 1) C 1- C 6 1.84 1.32 0.044 26. BD ( 1) C 5- C 6 36. BD*( 1) C 1- H 15 2.19 1.22 0.046 26. BD ( 1) C 5- C 6 42. BD*( 1) C 4- C 5 3.37 1.30 0.059 26. BD ( 1) C 5- C 6 44. BD*( 1) C 4- H 12 2.11 1.23 0.045 26. BD ( 1) C 5- C 6 46. BD*( 1) C 5- C 8 1.52 1.16 0.038 26. BD ( 1) C 5- C 6 47. BD*( 1) C 6- H 7 1.30 1.23 0.036 26. BD ( 1) C 5- C 6 50. BD*( 1) C 8- O 10 2.06 1.10 0.042 26. BD ( 1) C 5- C 6 52. RY ( 1) C 1 1.15 1.96 0.042 26. BD ( 1) C 5- C 6 53. RY ( 2) C 1 1.03 1.42 0.034 26. BD ( 1) C 5- C 6 82. RY ( 1) C 4 0.77 1.96 0.035 26. BD ( 1) C 5- C 6 113. RY ( 1) C 8 1.38 1.52 0.041 27. BD ( 1) C 5- C 8 34. BD*( 1) C 1- C 6 2.29 1.32 0.049 27. BD ( 1) C 5- C 8 40. BD*( 1) C 3- C 4 1.90 1.32 0.045 27. BD ( 1) C 5- C 8 42. BD*( 1) C 4- C 5 1.46 1.31 0.039 27. BD ( 1) C 5- C 8 45. BD*( 1) C 5- C 6 1.16 1.31 0.035 27. BD ( 1) C 5- C 8 51. BD*( 1) O 10- H 11 3.06 1.15 0.053 27. BD ( 1) C 5- C 8 82. RY ( 1) C 4 1.70 1.96 0.052 27. BD ( 1) C 5- C 8 102. RY ( 1) C 6 1.78 1.96 0.053 27. BD ( 1) C 5- C 8 123. RY ( 1) O 9 1.46 1.99 0.048 28. BD ( 1) C 6- H 7 33. BD*( 1) C 1- C 2 3.48 1.19 0.057 28. BD ( 1) C 6- H 7 34. BD*( 1) C 1- C 6 0.69 1.20 0.026 28. BD ( 1) C 6- H 7 42. BD*( 1) C 4- C 5 4.27 1.19 0.064 28. BD ( 1) C 6- H 7 45. BD*( 1) C 5- C 6 0.71 1.19 0.026 28. BD ( 1) C 6- H 7 46. BD*( 1) C 5- C 8 0.55 1.05 0.021 28. BD ( 1) C 6- H 7 52. RY ( 1) C 1 0.99 1.85 0.038 28. BD ( 1) C 6- H 7 92. RY ( 1) C 5 0.86 1.91 0.036 28. BD ( 1) C 6- H 7 93. RY ( 2) C 5 0.54 1.84 0.028 29. BD ( 1) C 8- O 9 42. BD*( 1) C 4- C 5 0.93 1.67 0.035 29. BD ( 1) C 8- O 9 46. BD*( 1) C 5- C 8 0.91 1.52 0.033 29. BD ( 1) C 8- O 9 93. RY ( 2) C 5 0.58 2.32 0.033 30. BD ( 2) C 8- O 9 43. BD*( 2) C 4- C 5 5.29 0.51 0.047 30. BD ( 2) C 8- O 9 49. BD*( 2) C 8- O 9 0.81 0.52 0.018 30. BD ( 2) C 8- O 9 134. RY ( 2) O 10 0.71 1.50 0.029 31. BD ( 1) C 8- O 10 45. BD*( 1) C 5- C 6 1.46 1.57 0.043 31. BD ( 1) C 8- O 10 93. RY ( 2) C 5 0.67 2.22 0.034 32. BD ( 1) O 10- H 11 46. BD*( 1) C 5- C 8 5.51 1.28 0.075 32. BD ( 1) O 10- H 11 48. BD*( 1) C 8- O 9 1.62 1.48 0.044 32. BD ( 1) O 10- H 11 119. RY ( 7) C 8 0.53 2.64 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H6O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.55956 2. CR ( 1) C 2 2.00000 -10.56403 3. CR ( 1) C 3 2.00000 -10.56010 4. CR ( 1) C 4 2.00000 -10.56344 5. CR ( 1) C 5 2.00000 -10.56784 6. CR ( 1) C 6 2.00000 -10.56098 7. CR ( 1) C 8 2.00000 -10.68641 8. CR ( 1) O 9 2.00000 -19.63105 9. CR ( 1) O 10 2.00000 -19.68735 10. LP ( 1) O 9 1.97731 -0.64799 113(v),46(v),50(v),125(g) 11. LP ( 2) O 9 1.85473 -0.33410 50(v),46(v),114(v),116(v) 12. LP ( 1) O 10 1.97743 -0.63032 48(v),113(v),116(v),46(v) 44(r) 13. LP ( 2) O 10 1.83699 -0.40487 49(v),115(v),121(v) 14. BD ( 1) C 1- C 2 1.98173 -0.66954 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 1.98051 -0.66982 46(v),93(v),39(v),45(g) 33(g),47(g),36(g),62(v) 63(v) 16. BD ( 2) C 1- C 6 1.64922 -0.29222 38(v),43(v),65(v),94(v) 17. BD ( 1) C 1- H 15 1.98341 -0.56171 45(v),37(v),62(v),102(v) 34(g),33(g) 18. BD ( 1) C 2- C 3 1.98176 -0.67027 44(v),36(v),40(g),33(g) 83(v),41(g),39(g),52(v) 53(v),82(v) 19. BD ( 2) C 2- C 3 1.64859 -0.29338 43(v),35(v),85(v),55(v) 75(g) 20. BD ( 1) C 2- H 14 1.98365 -0.56431 40(v),34(v),52(v),72(v) 37(g),33(g) 21. BD ( 1) C 3- C 4 1.98032 -0.67013 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 1.98338 -0.56249 42(v),33(v),62(v),82(v) 40(g),37(g) 23. BD ( 1) C 4- C 5 1.97629 -0.67211 45(g),41(v),47(v),40(g) 48(v),46(g),44(g),72(v) 73(v),102(v),113(v) 24. BD ( 2) C 4- C 5 1.64841 -0.29486 35(v),38(v),49(v),75(v) 104(v),118(v),85(g) 25. BD ( 1) C 4- H 12 1.98202 -0.56093 45(v),37(v),92(v),72(v) 42(g),40(g),46(v) 26. BD ( 1) C 5- C 6 1.97411 -0.66817 42(g),36(v),44(v),50(v) 34(g),46(g),113(v),47(g) 52(v),53(v),82(v) 27. BD ( 1) C 5- C 8 1.97627 -0.67083 51(v),34(v),40(v),102(v) 82(v),123(v),42(g),45(g) 28. BD ( 1) C 6- H 7 1.98156 -0.55621 42(v),33(v),52(v),92(v) 45(g),34(g),46(v),93(v) 29. BD ( 1) C 8- O 9 1.99717 -1.02955 42(v),46(g),93(v) 30. BD ( 2) C 8- O 9 1.98667 -0.45406 43(v),49(g),134(v) 31. BD ( 1) C 8- O 10 1.99588 -0.93239 45(v),93(v) 32. BD ( 1) O 10- H 11 1.98712 -0.78967 46(v),48(v),119(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.01512 0.63596 34. BD*( 1) C 1- C 6 0.01389 0.64797 35. BD*( 2) C 1- C 6 0.29856 0.06741 36. BD*( 1) C 1- H 15 0.01202 0.55503 37. BD*( 1) C 2- C 3 0.01501 0.63691 38. BD*( 2) C 2- C 3 0.32218 0.06213 39. BD*( 1) C 2- H 14 0.01177 0.55255 40. BD*( 1) C 3- C 4 0.01447 0.64430 41. BD*( 1) C 3- H 13 0.01192 0.55430 42. BD*( 1) C 4- C 5 0.02147 0.63557 43. BD*( 2) C 4- C 5 0.36853 0.06074 44. BD*( 1) C 4- H 12 0.01248 0.55954 45. BD*( 1) C 5- C 6 0.02025 0.63638 46. BD*( 1) C 5- C 8 0.06702 0.49325 47. BD*( 1) C 6- H 7 0.01352 0.56440 48. BD*( 1) C 8- O 9 0.01813 0.69336 49. BD*( 2) C 8- O 9 0.22755 0.06095 50. BD*( 1) C 8- O 10 0.09297 0.42908 51. BD*( 1) O 10- H 11 0.01219 0.48056 52. RY ( 1) C 1 0.00468 1.29486 53. RY ( 2) C 1 0.00242 0.74800 54. RY ( 3) C 1 0.00056 1.98020 55. RY ( 4) C 1 0.00043 0.73004 56. RY ( 5) C 1 0.00017 1.11808 57. RY ( 6) C 1 0.00012 2.37839 58. RY ( 7) C 1 0.00003 4.16289 59. RY ( 8) C 1 0.00000 2.18498 60. RY ( 9) C 1 0.00000 1.77810 61. RY (10) C 1 0.00000 2.39931 62. RY ( 1) C 2 0.00461 1.29516 63. RY ( 2) C 2 0.00228 0.74385 64. RY ( 3) C 2 0.00065 1.95541 65. RY ( 4) C 2 0.00042 0.74684 66. RY ( 5) C 2 0.00013 1.07387 67. RY ( 6) C 2 0.00012 2.36477 68. RY ( 7) C 2 0.00003 4.23444 69. RY ( 8) C 2 0.00000 2.15156 70. RY ( 9) C 2 0.00000 1.77556 71. RY (10) C 2 0.00000 2.38223 72. RY ( 1) C 3 0.00476 1.29284 73. RY ( 2) C 3 0.00245 0.74878 74. RY ( 3) C 3 0.00057 1.95383 75. RY ( 4) C 3 0.00045 0.75196 76. RY ( 5) C 3 0.00019 1.10543 77. RY ( 6) C 3 0.00011 2.37226 78. RY ( 7) C 3 0.00003 4.19077 79. RY ( 8) C 3 0.00000 2.27994 80. RY ( 9) C 3 0.00000 1.77948 81. RY (10) C 3 0.00000 2.29284 82. RY ( 1) C 4 0.00481 1.29111 83. RY ( 2) C 4 0.00258 0.81383 84. RY ( 3) C 4 0.00079 1.35939 85. RY ( 4) C 4 0.00048 1.31533 86. RY ( 5) C 4 0.00016 1.24081 87. RY ( 6) C 4 0.00010 2.32505 88. RY ( 7) C 4 0.00004 2.69209 89. RY ( 8) C 4 0.00002 3.72772 90. RY ( 9) C 4 0.00001 1.81830 91. RY (10) C 4 0.00000 2.35495 92. RY ( 1) C 5 0.00548 1.35858 93. RY ( 2) C 5 0.00473 1.28629 94. RY ( 3) C 5 0.00073 1.70428 95. RY ( 4) C 5 0.00068 1.03410 96. RY ( 5) C 5 0.00062 1.33762 97. RY ( 6) C 5 0.00015 1.90805 98. RY ( 7) C 5 0.00015 2.42141 99. RY ( 8) C 5 0.00006 4.10406 100. RY ( 9) C 5 0.00003 2.33071 101. RY (10) C 5 0.00000 2.36643 102. RY ( 1) C 6 0.00520 1.28471 103. RY ( 2) C 6 0.00283 0.81874 104. RY ( 3) C 6 0.00069 1.52651 105. RY ( 4) C 6 0.00045 1.15950 106. RY ( 5) C 6 0.00021 1.14118 107. RY ( 6) C 6 0.00010 2.35847 108. RY ( 7) C 6 0.00004 3.00108 109. RY ( 8) C 6 0.00002 3.47074 110. RY ( 9) C 6 0.00000 1.81199 111. RY (10) C 6 0.00000 2.37664 112. RY ( 1) H 7 0.00123 0.64662 113. RY ( 1) C 8 0.02040 0.85581 114. RY ( 2) C 8 0.00852 1.57332 115. RY ( 3) C 8 0.00379 2.15908 116. RY ( 4) C 8 0.00266 1.97774 117. RY ( 5) C 8 0.00107 2.40198 118. RY ( 6) C 8 0.00102 1.75904 119. RY ( 7) C 8 0.00045 1.84638 120. RY ( 8) C 8 0.00020 2.82970 121. RY ( 9) C 8 0.00004 0.85060 122. RY (10) C 8 0.00001 2.31498 123. RY ( 1) O 9 0.00189 1.31420 124. RY ( 2) O 9 0.00056 1.10365 125. RY ( 3) O 9 0.00012 2.55268 126. RY ( 4) O 9 0.00009 2.17977 127. RY ( 5) O 9 0.00005 1.91204 128. RY ( 6) O 9 0.00003 1.98491 129. RY ( 7) O 9 0.00003 1.88099 130. RY ( 8) O 9 0.00000 2.33579 131. RY ( 9) O 9 0.00000 2.94572 132. RY (10) O 9 0.00000 2.05952 133. RY ( 1) O 10 0.00104 1.61171 134. RY ( 2) O 10 0.00078 1.04162 135. RY ( 3) O 10 0.00048 1.81583 136. RY ( 4) O 10 0.00004 1.45680 137. RY ( 5) O 10 0.00004 2.00558 138. RY ( 6) O 10 0.00003 1.77924 139. RY ( 7) O 10 0.00001 2.50941 140. RY ( 8) O 10 0.00000 2.50011 141. RY ( 9) O 10 0.00000 1.94998 142. RY (10) O 10 0.00000 3.27171 143. RY ( 1) H 11 0.00273 0.67071 144. RY ( 1) H 12 0.00082 0.64366 145. RY ( 1) H 13 0.00067 0.61457 146. RY ( 1) H 14 0.00067 0.61388 147. RY ( 1) H 15 0.00067 0.61519 ------------------------------- Total Lewis 62.32447 ( 97.3820%) Valence non-Lewis 1.56903 ( 2.4516%) Rydberg non-Lewis 0.10650 ( 0.1664%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 9 2 10 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 D 8 9 S 8 10 S 10 11 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 1.19 kcal/mol for reference 3 Delocalization list threshold set to 40.91 kcal/mol for reference 4 Delocalization list threshold set to 30.13 kcal/mol for reference 5 Delocalization list threshold set to 4.41 kcal/mol for reference 6 Delocalization list threshold set to 4.41 kcal/mol for reference 7 Delocalization list threshold set to 2.66 kcal/mol for reference 8 Delocalization list threshold set to 2.66 kcal/mol for reference 9 Reference 1: rho*=1.67553, f(w)=0.96448 converged after 107 iterations Reference 2: rho*=1.68464, f(w)=0.96463 converged after 94 iterations Reference 3: rho*=2.26242, f(w)=0.93944 converged after 109 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.26557, f(w)=0.69181 converged after 34 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 5: rho*=2.26684, f(w)=0.91763 converged after 122 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.20682, f(w)=0.92746 converged after 54 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 7: rho*=2.21593, f(w)=0.92771 converged after 54 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 8: rho*=2.04797, f(w)=0.95028 converged after 71 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 9: rho*=2.05708, f(w)=0.95048 converged after 68 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 7): D(W)=0.04225, F(W)=0.29425 converged after 223 iterations 5 reference structures have low weight (<35.0% of 11.7%); discarded Multi-ref( 4): D(W)=0.04225, F(W)=0.29425 converged after 219 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.37307 1.67553 0.07475 0.96448 0.98082 0.98082 2 0.37209 1.68464 0.07528 0.96463 0.98076 0.98076 8 0.12791 2.04797 0.09732 0.95028 0.95654 0.95654 9 0.12693 2.05708 0.09773 0.95048 0.95672 0.95672 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 2 1 0 0 0 0 0 9. O 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 10. O 0 0 0 0 0 0 0 1 0 2 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 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) 25.69 2*(2) 25.42 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) 8.81 ( C 8- O 9), C 8- O 10, O 9, ( O 10) 4*(2) 8.72 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 10, O 9, ( O 10) 5 2.49 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 6 (2) 1.83 C 8- O 9, ( C 8- O 10), ( O 9), O 10 7 (2) 1.82 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 10), ( O 9), O 10 8 1.55 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 9 1.55 ( C 4- C 5), C 5- C 8, ( C 8- O 9), O 9 10 1.54 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 9), O 9 11 1.47 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 12 1.29 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 13 (2) 1.21 ( C 5- C 8), C 8- O 9, C 5, ( O 9) 14 (2) 1.20 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) 15 1.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 16 0.73 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- O 9), C 8- O 10, C 5, O 9, ( O 10) 17 0.57 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 18 0.39 ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( C 8- O 9), C 8- O 10, C 4, O 9, ( O 10) 19 0.36 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 8- O 9), C 8- O 10, C 3, O 9, ( O 10) 20 0.35 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 8- O 9), C 8- O 10, C 6, O 9, ( O 10) 21 0.33 ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( C 8- O 9), C 8- O 10, C 1, O 9, ( O 10) 22 0.28 ( C 5- C 8), C 8- O 10, ( O 10- H 11), H 11 23 0.28 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 10, ( O 10- H 11), H 11 24 0.27 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- O 9), C 8- O 10, C 2, O 9, ( O 10) 25 0.26 ( C 5- C 8), C 8- O 10, C 5, ( O 10) 26 0.26 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 10, C 5, ( O 10) 27 0.19 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 28 0.17 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 9), C 6 29 0.17 ( C 4- C 5), C 5- C 8, ( C 8- O 9), C 4 30 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 31 0.17 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 32 0.16 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 33 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 6 34 0.16 C 1- C 2, ( C 1- C 6), ( C 2- H 14), ( C 4- C 5), C 5- C 6, C 4 35 0.15 C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5 36 0.15 C 1- C 6, ( C 1- H 15), ( C 5- C 6), C 5 37 0.14 C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 4 38 0.14 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 39 0.14 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 40 0.14 ( C 4- C 5), ( C 5- C 6), ( C 8- O 9), C 8- O 10, C 4, C 5, O 9, ( O 10) 41 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 10, C 4, C 5, O 9, ( O 10) 42 0.13 ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 2 43 0.13 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 44 0.13 ( C 8- O 9), ( C 8- O 9), C 8- O 10, C 8- O 10, O 9, O 9, ( O 10), ( O 10) 45 0.13 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 10, C 8- O 10, O 9, O 9, ( O 10), ( O 10) 46 0.13 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 47 0.12 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 48 0.12 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 49 0.12 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 1 50 0.12 ( C 1- C 6), ( C 5- C 6), C 1, C 6 51 0.12 ( C 4- C 5), ( C 5- C 6), ( C 8- O 9), C 8- O 10, C 5, C 6, O 9, ( O 10) 52 0.12 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 10, C 5, C 6, O 9, ( O 10) 53 0.11 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 8- O 10, C 8- O 10, ( O 10- H 11), O 9, ( O 10), H 11 54 0.11 ( C 5- C 8), ( C 8- O 9), C 8- O 10, C 8- O 10, ( O 10- H 11), O 9, ( O 10), H 11 55 0.11 ( C 1- C 6), C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5- C 6, C 1 56 0.11 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 57 0.10 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 58 0.10 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 59-171 5.76 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0297 1.4726 0.0000 0.0000 0.0000 1.4822 0.0000 0.0000 0.0000 c --- 1.4324 0.0000 0.0000 0.0000 1.4281 0.0000 0.0000 0.0000 i --- 0.0402 0.0000 0.0000 0.0000 0.0541 0.0000 0.0000 0.0000 2. C t 1.4726 0.0210 1.4775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4324 --- 1.4373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0402 --- 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4775 0.0300 1.4783 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4373 --- 1.4252 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0402 --- 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4783 0.0371 1.4496 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4252 --- 1.3716 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0532 --- 0.0780 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4496 0.0801 1.4463 0.0000 0.9893 0.0000 c 0.0000 0.0000 0.0000 1.3716 --- 1.3649 0.0000 0.9108 0.0000 i 0.0000 0.0000 0.0000 0.0780 --- 0.0814 0.0000 0.0786 0.0000 6. C t 1.4822 0.0000 0.0000 0.0000 1.4463 0.0353 0.9860 0.0000 0.0000 c 1.4281 0.0000 0.0000 0.0000 1.3649 --- 0.7195 0.0000 0.0000 i 0.0541 0.0000 0.0000 0.0000 0.0814 --- 0.2665 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 0.0061 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7195 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2665 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9893 0.0000 0.0000 0.0041 1.7991 c 0.0000 0.0000 0.0000 0.0000 0.9108 0.0000 0.0000 --- 1.0889 i 0.0000 0.0000 0.0000 0.0000 0.0786 0.0000 0.0000 --- 0.7101 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7991 2.1974 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0889 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7101 --- 10. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2054 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6349 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5705 0.0000 11. H t 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7246 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2622 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2486 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 0.9875 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7389 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2486 2. C t 0.0000 0.0000 0.0000 0.0000 0.9871 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7406 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2465 0.0000 3. C t 0.0000 0.0000 0.0000 0.9877 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7397 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2479 0.0000 0.0000 4. C t 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7246 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2622 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 1.2054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6349 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5705 0.0000 0.0000 0.0000 0.0000 0.0000 9. O 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 10. O t 1.8062 0.9880 0.0000 0.0000 0.0000 0.0000 c --- 0.4729 0.0000 0.0000 0.0000 0.0000 i --- 0.5151 0.0000 0.0000 0.0000 0.0000 11. H t 0.9880 0.0079 0.0000 0.0000 0.0000 0.0000 c 0.4729 --- 0.0000 0.0000 0.0000 0.0000 i 0.5151 --- 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 0.0054 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 0.0053 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 0.0055 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 3.9423 3.5994 0.3430 2. C 3.9372 3.6103 0.3269 3. C 3.9435 3.6022 0.3413 4. C 3.9147 3.5214 0.3933 5. C 3.8852 3.6472 0.2380 6. C 3.9145 3.5124 0.4021 7. H 0.9860 0.7195 0.2665 8. C 3.9938 2.6346 1.3592 9. O 1.7991 1.0889 0.7101 10. O 2.1934 1.1078 1.0856 11. H 0.9880 0.4729 0.5151 12. H 0.9868 0.7246 0.2622 13. H 0.9877 0.7397 0.2479 14. H 0.9871 0.7406 0.2465 15. H 0.9875 0.7389 0.2486 $NRTSTR STR ! Wgt = 25.69% LONE 9 2 10 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 D 8 9 S 8 10 S 10 11 END END STR ! Wgt = 25.42% LONE 9 2 10 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 D 8 9 S 8 10 S 10 11 END END STR ! Wgt = 8.81% LONE 9 3 10 1 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 10 S 10 11 END END STR ! Wgt = 8.72% LONE 9 3 10 1 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 10 S 10 11 END END $END Maximum scratch memory used by NBO was 2879880 words (21.97 MB) Maximum scratch memory used by G09NBO was 121131 words (0.92 MB) Read Unf file /scratch/webmo-13362/200506/Gau-4783.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 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= -420.647286355 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-31G(d)\C7H6O2\ZDANOVSKAIA\15-Jan-2018 \0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\Benzoic acid\\0,1\C\C,1,1.394222856\C,2,1.393360995,1,120.2672627\C, 3,1.390757307,2,120.0619089,1,0.,0\C,4,1.396138336,3,119.5825865,2,0., 0\C,1,1.389235735,2,119.877157,3,0.,0\H,6,1.085133893,1,121.5551842,2, 180.,0\C,5,1.487593661,6,117.7110887,1,180.,0\O,8,1.207432337,5,124.78 87997,6,0.,0\O,8,1.348879304,5,113.0015149,6,180.,0\H,10,0.972454198,8 ,106.0993661,5,180.,0\H,4,1.084558521,5,119.663427,6,180.,0\H,3,1.0853 1188,4,119.8617994,5,180.,0\H,2,1.085905695,1,119.8574954,6,180.,0\H,1 ,1.085411184,2,120.1441718,3,180.,0\\Version=EM64L-G09RevD.01\State=1- A'\HF=-420.6472864\RMSD=8.391e-09\Dipole=-0.175146,0.,0.7005792\Quadru pole=6.4284372,-3.682668,-2.7457692,0.,0.0760408,0.\PG=CS [SG(C7H6O2)] \\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 3 minutes 47.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 15:00:15 2018.